#$magres-abinitio-v1.0 # See URL for format definition and code samples and libraries calc_code CASTEP calc_code_version 6.1 calc_code_hgversion ff0576e8cde2 magres-jcoupling 2012-10-31 calc_code_platform linux_x86_64_ifort12 calc_name CuO2CCHF2 calc_comment calc_xcfunctional PBE units calc_cutoffenergy Hartree calc_cutoffenergy 4.0000000000000000E+01 calc_kpoint_mp_grid 1 1 1 calc_kpoint_mp_offset 0.25000000 0.25000000 0.25000000 units lattice Angstrom lattice 1.8031000999999996E+01 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 1.1268001000000000E+01 0.0000000000000000E+00 -1.0193581999999999E+01 0.0000000000000000E+00 1.6294149999999998E+01 units atom Angstrom symmetry P1 atom H H 1 -3.7599200000000010E-01 -4.5807890000000002E+00 2.2497440000000002E+00 atom H H 2 -7.9144999999999896E-02 -6.7064519999999996E+00 1.0330759999999999E+00 atom H H 3 -1.8264569999999998E+00 -7.4881469999999997E+00 -5.0665600000000000E-01 atom H H 4 -3.8213789999999994E+00 -6.1257900000000003E+00 -9.1666599999999998E-01 atom H H 5 -4.1214670000000000E+00 -3.9882270000000002E+00 2.4707799999999999E-01 atom H H 6 -2.2997570000000005E+00 -4.5267809999999997E+00 4.3162000000000003E+00 atom H H 7 -1.2541219999999995E+00 -4.3963320000000001E+00 6.5471139999999997E+00 atom H H 8 -3.8320999999999744E-02 -2.3691960000000001E+00 7.2271010000000002E+00 atom H H 9 2.0864700000000017E-01 -4.9344500000000002E-01 5.6517499999999998E+00 atom H H 10 -8.0544699999999991E-01 -6.2782800000000005E-01 3.4122989999999995E+00 atom H H 11 -4.4687669999999988E+00 -4.5980180000000006E+00 2.9942880000000001E+00 atom H H 12 -6.7731820000000003E+00 -4.4115099999999998E+00 3.7976709999999998E+00 atom H H 13 -7.8622829999999997E+00 -2.2122099999999998E+00 3.9454590000000000E+00 atom H H 14 -6.6417510000000011E+00 -1.7177800000000001E-01 3.2287780000000001E+00 atom H H 15 -4.3379040000000000E+00 -3.6563300000000004E-01 2.3867280000000002E+00 atom H H 16 2.8938359999999999E+00 2.2616300000000000E-01 5.5458200000000002E-01 atom H H 17 4.1626120000000002E+00 1.4618340000000003E+00 2.2084380000000001E+00 atom H H 18 2.9877079999999996E+00 2.8040219999999998E+00 3.9307620000000005E+00 atom H H 19 5.3215300000000010E-01 2.8959130000000002E+00 3.9065000000000003E+00 atom H H 20 -7.5520699999999996E-01 1.6854819999999999E+00 2.2023109999999999E+00 atom H H 21 1.8054669999999999E+00 -1.2995100000000001E-01 -2.3702510000000001E+00 atom H H 22 3.4661889999999995E+00 -1.8189230000000003E+00 -3.0703290000000001E+00 atom H H 23 3.7560959999999999E+00 -3.8813160000000000E+00 -1.7230799999999999E+00 atom H H 24 2.3620070000000002E+00 -4.2855790000000002E+00 2.3867099999999997E-01 atom H H 25 7.0923399999999992E-01 -2.5888200000000001E+00 9.4252900000000006E-01 atom H H 26 1.3776820000000001E+00 2.5616810000000001E+00 -7.3252599999999990E-01 atom H H 27 1.1424430000000001E+00 4.0107460000000001E+00 -2.6967370000000002E+00 atom H H 28 -5.0821400000000028E-01 3.4867730000000003E+00 -4.4460769999999998E+00 atom H H 29 -1.9937259999999999E+00 1.5419390000000002E+00 -4.1747300000000003E+00 atom H H 30 -1.7775929999999998E+00 8.8220000000000021E-02 -2.2130940000000003E+00 atom H H 31 -1.2041992999999998E+01 1.0532120000000000E+00 7.9962499999999999E+00 atom H H 32 -1.2338858000000000E+01 -1.0724520000000000E+00 9.2129179999999984E+00 atom H H 33 -1.0591546000000001E+01 -1.8541470000000002E+00 1.0752649999999997E+01 atom H H 34 -8.5965959999999999E+00 -4.9178899999999998E-01 1.1162644000000000E+01 atom H H 35 -8.2965180000000025E+00 1.6457729999999999E+00 9.9989150000000020E+00 atom H H 36 -1.0118245999999999E+01 1.1072190000000002E+00 5.9297940000000002E+00 atom H H 37 -1.1163862999999999E+01 1.2376689999999999E+00 3.6988799999999999E+00 atom H H 38 -1.2379664000000000E+01 3.2648050000000000E+00 3.0188929999999994E+00 atom H H 39 -1.2626650000000000E+01 5.1405550000000000E+00 4.5942440000000007E+00 atom H H 40 -1.1612556000000001E+01 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7.1450079999999998E+00 8.0180030000000020E+00 atom C C 65 -1.4841989999999999E+01 7.8950070000000006E+00 7.0729909999999991E+00 atom C C 66 -1.3485999000000000E+01 7.9480000000000004E+00 7.0909960000000005E+00 atom C C 67 -1.3744992999999996E+01 3.2220089999999999E+00 1.0185988999999999E+01 atom C C 68 -1.4352990999999998E+01 4.5940009999999996E+00 1.2027992999999997E+01 atom C C 69 -1.5277998000000002E+01 3.6530100000000001E+00 1.2425993999999999E+01 atom C C 70 -1.5434995999999998E+01 2.4980060000000011E+00 1.1672993000000000E+01 atom C C 71 -1.4667997000000000E+01 2.2710010000000000E+00 1.0574994999999998E+01 atom C C 72 -1.1310994000000003E+01 6.5750049999999991E+00 1.2557993000000002E+01 atom C C 73 -1.3054004000000001E+01 7.9410030000000011E+00 1.1734992000000002E+01 atom C C 74 -1.2914993000000001E+01 8.7700010000000024E+00 1.2850994999999999E+01 atom C C 75 -1.1994004000000000E+01 8.4820019999999996E+00 1.3810997000000000E+01 atom C C 76 -1.1180998000000001E+01 7.4070009999999993E+00 1.3670997999999999E+01 atom C C 77 4.1300899999999902E-01 -7.8099400000000019E-01 1.0299999000000000E+01 atom C C 78 1.4999979999999999E+00 -1.5500010000000000E+00 1.1020999000000000E+01 atom C C 79 8.3099599999999940E-01 2.3910049999999998E+00 7.5880000000000001E+00 atom C C 80 -1.7920059999999998E+00 2.4800000000000000E+00 6.5469999999999997E+00 atom C C 81 -1.1189870000000008E+00 4.0590070000000003E+00 8.8839880000000004E+00 atom C C 82 -1.6700400000000101E-01 4.4989999999999997E+00 9.7979919999999989E+00 atom C C 83 -2.2520039999999995E+00 4.8200029999999998E+00 8.6880019999999991E+00 atom C C 84 -2.4209840000000002E+00 6.0220060000000002E+00 9.3709880000000005E+00 atom C C 85 -1.4500039999999996E+00 6.4460090000000001E+00 1.0227995000000000E+01 atom C C 86 -3.3799999999999936E-01 5.6950080000000005E+00 1.0453995000000001E+01 atom C C 87 -2.4889950000000001E+00 1.3770090000000001E+00 6.1479889999999999E+00 atom C C 88 -1.6680009999999996E+00 3.5420090000000002E+00 5.6510009999999999E+00 atom C C 89 -2.2609899999999996E+00 3.4720010000000001E+00 4.3979970000000002E+00 atom C C 90 -2.9409999999999998E+00 2.3420010000000011E+00 4.0230030000000001E+00 atom C C 91 -3.0719919999999998E+00 1.3020090000000000E+00 4.8799939999999999E+00 atom C C 92 1.4610020000000001E+00 1.1670069999999999E+00 7.5230030000000001E+00 atom C C 93 1.5290020000000006E+00 3.5190000000000001E+00 7.1909930000000006E+00 atom C C 94 2.8320020000000015E+00 3.4150070000000006E+00 6.7389939999999990E+00 atom C C 95 3.4349980000000002E+00 2.1950090000000002E+00 6.6680000000000001E+00 atom C C 96 2.7579999999999987E+00 1.0560060000000002E+00 7.0550020000000000E+00 atom C C 97 -3.2409859999999999E+00 -1.2889999999999999E+00 1.1597990999999999E+01 atom C C 98 -4.5709909999999994E+00 1.1400089999999998E+00 1.0897994000000001E+01 atom C C 99 -4.3929960000000001E+00 -9.6799699999999989E-01 8.9979980000000008E+00 atom C C 100 -3.7379960000000003E+00 -1.7169930000000000E+00 8.0459960000000006E+00 atom C C 101 -5.7579979999999988E+00 -9.1800099999999996E-01 8.9549979999999980E+00 atom C C 102 -6.4759990000000007E+00 -1.6050000000000002E+00 8.0180030000000020E+00 atom C C 103 -5.8269940000000009E+00 -2.3549980000000001E+00 7.0729909999999991E+00 atom C C 104 -4.4710029999999987E+00 -2.4079910000000000E+00 7.0909960000000005E+00 atom C C 105 -4.7299979999999993E+00 2.3180000000000001E+00 1.0185988999999999E+01 atom C C 106 -5.3379959999999995E+00 9.4600799999999996E-01 1.2027992999999997E+01 atom C C 107 -6.2630020000000011E+00 1.8869989999999999E+00 1.2425993999999999E+01 atom C C 108 -6.4199999999999982E+00 3.0420030000000002E+00 1.1672993000000000E+01 atom C C 109 -5.6530019999999990E+00 3.2690079999999999E+00 1.0574994999999998E+01 atom C C 110 -2.2959980000000022E+00 -1.0349969999999999E+00 1.2557993000000002E+01 atom C C 111 -4.0389900000000010E+00 -2.4009939999999999E+00 1.1734992000000002E+01 atom C C 112 -3.8999979999999996E+00 -3.2299920000000002E+00 1.2850994999999999E+01 atom C C 113 -2.9789910000000002E+00 -2.9419930000000001E+00 1.3810997000000000E+01 atom C C 114 -2.1660020000000002E+00 -1.8669920000000002E+00 1.3670997999999999E+01 atom C C 115 5.1989970000000003E+00 -6.4149940000000010E+00 -5.4004999999999984E-02 atom C C 116 4.1120090000000005E+00 -7.1840010000000012E+00 -7.7500500000000017E-01 atom C C 117 4.7810100000000002E+00 -3.2429950000000001E+00 2.6579929999999998E+00 atom C C 118 7.4040119999999989E+00 -3.1540010000000001E+00 3.6989939999999999E+00 atom C C 119 6.7310040000000004E+00 -1.5749930000000001E+00 1.3619889999999999E+00 atom C C 120 5.7789920000000006E+00 -1.1350000000000002E+00 4.4800199999999996E-01 atom C C 121 7.8640100000000004E+00 -8.1399800000000011E-01 1.5579919999999998E+00 atom C C 122 8.0329999999999995E+00 3.8800499999999999E-01 8.7499000000000005E-01 atom C C 123 7.0619920000000000E+00 8.1200899999999998E-01 1.7999000000000001E-02 atom C C 124 5.9509980000000011E+00 6.1008000000000000E-02 -2.0800099999999999E-01 atom C C 125 8.1010109999999980E+00 -4.2569920000000003E+00 4.0979890000000001E+00 atom C C 126 7.2800070000000012E+00 -2.0919919999999999E+00 4.5949929999999997E+00 atom C C 127 7.8729960000000005E+00 -2.1620000000000004E+00 5.8479970000000003E+00 atom C C 128 8.5539969999999990E+00 -3.2919999999999998E+00 6.2229910000000004E+00 atom C C 129 8.6839990000000000E+00 -4.3319910000000004E+00 5.3659999999999997E+00 atom C C 130 4.1510040000000012E+00 -4.4669930000000004E+00 2.7229909999999999E+00 atom C C 131 4.0830039999999990E+00 -2.1150009999999995E+00 3.0550000000000002E+00 atom C C 132 2.7809960000000005E+00 -2.2189929999999998E+00 3.5070000000000001E+00 atom C C 133 2.1770079999999994E+00 -3.4389910000000001E+00 3.5779939999999999E+00 atom C C 134 2.8540059999999992E+00 -4.5779940000000003E+00 3.1909909999999999E+00 atom C C 135 8.8529920000000004E+00 -6.9230010000000002E+00 -1.3519969999999999E+00 atom C C 136 1.0182997000000002E+01 -4.4939910000000003E+00 -6.5200000000000002E-01 atom C C 137 1.0005001999999996E+01 -6.6019979999999991E+00 1.2479949999999997E+00 atom C C 138 9.3500019999999999E+00 -7.3509929999999999E+00 2.1999970000000006E+00 atom C C 139 1.1370995999999998E+01 -6.5520020000000008E+00 1.2909960000000000E+00 atom C C 140 1.2089015000000002E+01 -7.2389999999999999E+00 2.2279909999999998E+00 atom C C 141 1.1439000000000000E+01 -7.9889989999999989E+00 3.1730030000000000E+00 atom C C 142 1.0084000999999999E+01 -8.0419920000000005E+00 3.1549980000000000E+00 atom C C 143 1.0342014000000001E+01 -3.3160010000000000E+00 5.9989000000000001E-02 atom C C 144 1.0950002000000000E+01 -4.6879929999999996E+00 -1.7819990000000001E+00 atom C C 145 1.1875007999999999E+01 -3.7470020000000006E+00 -2.1800000000000002E+00 atom C C 146 1.2032997999999997E+01 -2.5919979999999998E+00 -1.4269990000000001E+00 atom C C 147 1.1265008000000000E+01 -2.3649930000000001E+00 -3.2900100000000004E-01 atom C C 148 7.9080039999999991E+00 -6.6689970000000001E+00 -2.3119990000000006E+00 atom C C 149 9.6509959999999992E+00 -8.0349950000000003E+00 -1.4889979999999998E+00 atom C C 150 9.5120039999999975E+00 -8.8639930000000007E+00 -2.6050010000000001E+00 atom C C 151 8.5909969999999980E+00 -8.5759939999999997E+00 -3.5650029999999999E+00 atom C C 152 7.7780079999999998E+00 -7.5009930000000002E+00 -3.4250039999999995E+00 atom O O 1 -3.5359910000000001E+00 -4.2400100000000002E-01 -5.3600199999999998E-01 atom O O 2 -3.2479920000000000E+00 1.2160000000000000E+00 8.9799700000000016E-01 atom O O 3 -8.8819940000000006E+00 5.2100000000000000E+00 1.0781995999999998E+01 atom O O 4 -9.1699929999999998E+00 6.8500009999999998E+00 9.3479969999999994E+00 atom O O 5 1.3300200000000159E-01 3.3000900000000000E-01 1.0781995999999998E+01 atom O O 6 -1.5499700000000030E-01 -1.3099920000000000E+00 9.3479969999999994E+00 atom O O 7 5.4790039999999998E+00 -5.3039920000000009E+00 -5.3600199999999998E-01 atom O O 8 5.7670029999999999E+00 -6.9439929999999990E+00 8.9799700000000016E-01 atom F F 1 -6.1280029999999996E+00 1.0980019999999999E+00 8.2002000000000005E-02 atom F F 2 -4.9160039999999992E+00 2.6740010000000001E+00 -6.3000300000000009E-01 atom F F 3 -6.2900000000000009E+00 6.7320020000000005E+00 1.0163990999999999E+01 atom F F 4 -7.5019989999999996E+00 8.3080010000000009E+00 1.0875996999999998E+01 atom F F 5 2.7250139999999985E+00 -1.1919940000000002E+00 1.0163990999999999E+01 atom F F 6 1.5129970000000004E+00 -2.7679930000000001E+00 1.0875996999999998E+01 atom F F 7 2.8869929999999999E+00 -6.8259939999999997E+00 8.2002000000000005E-02 atom F F 8 4.0990099999999998E+00 -8.4019929999999992E+00 -6.3000300000000009E-01 atom P P 1 -1.0000000000000000E-03 -1.0000000000000000E-03 -9.9999999999999980E-04 atom P P 2 -2.4920070000000001E+00 -2.5140009999999999E+00 2.1210030000000000E+00 atom P P 3 -1.2417002999999999E+01 5.6330000000000000E+00 1.0246994000000001E+01 atom P P 4 -9.9259959999999996E+00 3.1199999999999997E+00 8.1249900000000004E+00 atom P P 5 -3.4019899999999996E+00 -9.2992000000000033E-02 1.0246994000000001E+01 atom P P 6 -9.1100100000000095E-01 2.4200089999999999E+00 8.1249900000000004E+00 atom P P 7 9.0150050000000004E+00 -5.7269920000000001E+00 -9.9999999999999980E-04 atom P P 8 6.5230070000000007E+00 -3.2139920000000002E+00 2.1210030000000000E+00 atom Cu Cu 1 -1.9189930000000002E+00 -8.5499099999999995E-01 7.6099600000000001E-01 atom Cu Cu 2 -1.0498991999999999E+01 4.7790100000000004E+00 9.4849979999999992E+00 atom Cu Cu 3 -1.4839970000000000E+00 7.6099899999999987E-01 9.4849979999999992E+00 atom Cu Cu 4 7.0960029999999987E+00 -4.8730019999999996E+00 7.6099600000000001E-01 units isc_fc 10^19.T^2.J^-1 isc_fc Cu 1 H 1 -4.0873294893726310E+18 1.6918896807320637E+18 2.8883939448659087E+18 1.6918896807320627E+18 -4.5330287503112443E+18 -5.9201747056217917E+18 2.8883939448658765E+18 -5.9201747056216955E+18 6.7264652480473405E+18 isc_fc Cu 1 H 2 -5.3661687264375613E+18 2.2400941817092739E+18 3.8215516408148372E+18 2.2400941817093179E+18 -5.9732153063025592E+18 -7.8419403307001088E+18 3.8215516408148664E+18 -7.8419403307000986E+18 8.9455857334308332E+18 isc_fc Cu 1 H 3 -1.9852506886524314E+19 8.2033235875098819E+18 1.4006794158728536E+19 8.2033235875099228E+18 -2.2000659336955580E+19 -2.8701981475093942E+19 1.4006794158728817E+19 -2.8701981475093492E+19 3.2583929981303767E+19 isc_fc Cu 1 H 4 -1.8728225482525856E+19 7.7372402880600095E+18 1.3211198957759048E+19 7.7372402880601508E+18 -2.0752964194430267E+19 -2.7070955128836633E+19 1.3211198957759334E+19 -2.7070955128836583E+19 3.0729438277436994E+19 isc_fc Cu 1 H 5 -2.1364305462411953E+18 8.8424008784585421E+17 1.5095896875270981E+18 8.8424008784587469E+17 -2.3692751638211533E+18 -3.0940687818366438E+18 1.5095896875271201E+18 -3.0940687818365998E+18 3.5152653250015580E+18 isc_fc Cu 1 H 6 1.4485500104301210E+17 -5.9286716813871456E+16 -1.0131213487603074E+17 -5.9286716813867912E+16 1.5986768558218083E+17 2.0732736258758333E+17 -1.0131213487605958E+17 2.0732736258762278E+17 -2.3429042830464086E+17 isc_fc Cu 1 H 7 2.7662072356304112E+16 -1.0539348142258238E+16 -1.8125058932004228E+16 -1.0539348142255374E+16 2.9620110301137372E+16 3.6708808352516752E+16 -1.8125058931986232E+16 3.6708808352501296E+16 -3.9986607376151448E+16 isc_fc Cu 1 H 8 6.1634157203554648E+16 -2.4573949294871488E+16 -4.2088943017343888E+16 -2.4573949294885168E+16 6.7264537346594400E+16 8.5812817364687440E+16 -4.2088943017347016E+16 8.5812817364606800E+16 -9.5726030709284304E+16 isc_fc Cu 1 H 9 4.0867515089933983E+18 -1.6876665674821898E+18 -2.8817627622333773E+18 -1.6876665674821745E+18 4.5277593001367695E+18 5.9046541859451935E+18 -2.8817627622334648E+18 5.9046541859452846E+18 -6.7013014287136154E+18 isc_fc Cu 1 H 10 -1.7422692843361068E+18 7.2641175541405453E+17 1.2393713346700726E+18 7.2641175541404070E+17 -1.9383240337427005E+18 -2.5427980125674260E+18 1.2393713346701458E+18 -2.5427980125674045E+18 2.8989865610170557E+18 isc_fc Cu 1 H 11 -1.0708383235542747E+19 4.4253614571718026E+18 7.5560245881770424E+18 4.4253614571719828E+18 -1.1867686386055031E+19 -1.5483654618394403E+19 7.5560245881773793E+18 -1.5483654618394274E+19 1.7578793393082161E+19 isc_fc Cu 1 H 12 -8.6066583370063565E+17 3.5492423040359187E+17 6.0612058191622669E+17 3.5492423040357907E+17 -9.5296459462704794E+17 -1.2416837164028188E+18 6.0612058191621888E+17 -1.2416837164027799E+18 1.4082687897713733E+18 isc_fc Cu 1 H 13 -3.3459759800680915E+17 1.3946272937466702E+17 2.3795121125785968E+17 1.3946272937469741E+17 -3.7219998083324166E+17 -4.8818020094359123E+17 2.3795121125788042E+17 -4.8818020094355021E+17 5.5648355161276666E+17 isc_fc Cu 1 H 14 -5.1754179004718350E+19 2.1398148771661459E+19 3.6534509151053386E+19 2.1398148771661509E+19 -5.7368937627609702E+19 -7.4870705320070398E+19 3.6534509151054246E+19 -7.4870705320070349E+19 8.5020885874301895E+19 isc_fc Cu 1 H 15 -1.5671673686684859E+18 6.4821965933231142E+17 1.1067111502635081E+18 6.4821965933231027E+17 -1.7374929771664026E+18 -2.2681267202581430E+18 1.1067111502634712E+18 -2.2681267202580244E+18 2.5761125241335296E+18 isc_fc Cu 1 H 16 -1.3446972669432264E+18 5.7219985671777235E+17 9.7459677916637094E+17 5.7219985671775354E+17 -1.5094320491304963E+18 -2.0051197399542316E+18 9.7459677916646771E+17 -2.0051197399543429E+18 2.3076549209599549E+18 isc_fc Cu 1 H 17 -1.3550361668360883E+20 5.7243793255843684E+19 9.7559011600473752E+19 5.7243793255844676E+19 -1.5162028741519203E+20 -2.0051988244006843E+20 9.7559011600475079E+19 -2.0051988244006538E+20 2.3001062353466691E+20 isc_fc Cu 1 H 18 -6.6968642656561961E+18 2.7713695951469087E+18 4.7313834073517773E+18 2.7713695951468877E+18 -7.4263064796338094E+18 -9.6973058612126024E+18 4.7313834073517865E+18 -9.6973058612123730E+18 1.1016697794540016E+19 isc_fc Cu 1 H 19 -7.3387192045519084E+18 3.0232673911577933E+18 5.1634256111691049E+18 3.0232673911577912E+18 -8.1221324004214630E+18 -1.0576161528202926E+19 5.1634256111692472E+18 -1.0576161528202889E+19 1.1989187682351475E+19 isc_fc Cu 1 H 20 -6.1692465029822087E+19 2.5487650655146021E+19 4.3519635902374437E+19 2.5487650655146328E+19 -6.8362698039890878E+19 -8.9175949023945998E+19 4.3519635902375436E+19 -8.9175949023945916E+19 1.0122847762632049E+20 isc_fc Cu 1 H 21 -3.3064778242447839E+19 1.3692575188069327E+19 2.3375106851770372E+19 1.3692575188069491E+19 -3.6677150896814817E+19 -4.7913466212717732E+19 2.3375106851770872E+19 -4.7913466212717519E+19 5.4450127035925193E+19 isc_fc Cu 1 H 22 -2.5920248006421541E+19 1.0638539524160090E+19 1.8175294250741375E+19 1.0638539524160063E+19 -2.8641248979324547E+19 -3.7208906178257977E+19 1.8175294250741881E+19 -3.7208906178258149E+19 4.2104980573590331E+19 isc_fc Cu 1 H 23 1.9332973367556705E+20 -8.2192401019314749E+19 -1.4000426629819366E+20 -8.2192401019315831E+19 2.1692813690131212E+20 2.8800764606783419E+20 -1.4000426629819490E+20 2.8800764606783039E+20 -3.3132699234660601E+20 isc_fc Cu 1 H 24 -9.0328398447036467E+18 3.7374758921096330E+18 6.3808414526380073E+18 3.7374758921096771E+18 -1.0016034861119629E+19 -1.3077700082420818E+19 6.3808414526381230E+18 -1.3077700082420580E+19 1.4855899838561409E+19 isc_fc Cu 1 H 25 3.4457315135441572E+18 -1.4670715234534106E+18 -2.4986651827743319E+18 -1.4670715234535332E+18 3.8688252796667121E+18 5.1411067744574607E+18 -2.4986651827743155E+18 5.1411067744575212E+18 -5.9183330043407636E+18 isc_fc Cu 1 H 26 -1.8739063510763172E+18 7.7975284135645786E+17 1.3306019587746260E+18 7.7975284135642419E+17 -2.0829814506078863E+18 -2.7292322480381732E+18 1.3306019587743181E+18 -2.7292322480379766E+18 3.1086419949435740E+18 isc_fc Cu 1 H 27 -8.7878908784081322E+19 3.6965831930542113E+19 6.3022439057229767E+19 3.6965831930542719E+19 -9.8146647249250140E+19 -1.2945897136608641E+20 6.3022439057230455E+19 -1.2945897136608372E+20 1.4820491656349054E+20 isc_fc Cu 1 H 28 -3.9483967510911391E+18 1.6408829482946888E+18 2.8003710074455972E+18 1.6408829482947305E+18 -4.3865007085925422E+18 -5.7429075983126774E+18 2.8003710074455987E+18 -5.7429075983126292E+18 6.5373450459643003E+18 isc_fc Cu 1 H 29 -2.1702525875140317E+19 8.9510579058188728E+18 1.5285947800403141E+19 8.9510579058189609E+18 -2.4031437265679434E+19 -3.1315047505627722E+19 1.5285947800403843E+19 -3.1315047505627955E+19 3.5518757655685579E+19 isc_fc Cu 1 H 30 5.4133519339481293E+17 -2.1934774932852838E+17 -3.7515732199375686E+17 -2.1934774932851165E+17 5.9486936222801139E+17 7.6664813428978035E+17 -3.7515732199376774E+17 7.6664813428985574E+17 -8.6212116927231373E+17 isc_fc Cu 1 H 31 3.6037520233391048E+18 -1.5270439903197125E+18 -2.6018398209834240E+18 -1.5270439903196526E+18 4.0377593899617178E+18 5.3499449398129951E+18 -2.6018398209834440E+18 5.3499449398132705E+18 -6.1453361993199299E+18 isc_fc Cu 1 H 32 3.8404841058071107E+18 -1.6191418332270595E+18 -2.7599251338289106E+18 -1.6191418332270067E+18 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-1.6147559380559427E+17 1.8717989741945318E+17 isc_fc Cu 1 H 37 -1.4921326817414698E+17 6.2380214602579384E+16 1.0640610590836627E+17 6.2380214602600136E+16 -1.6619928393093206E+17 -2.1839252988713757E+17 1.0640610590832742E+17 -2.1839252988714928E+17 2.4929967453249997E+17 isc_fc Cu 1 H 38 -7.9380625973743952E+16 3.3973468746842444E+16 5.7837584596989064E+16 3.3973468746818416E+16 -8.9332056290958112E+16 -1.1908625775421747E+17 5.7837584596955656E+16 -1.1908625775437830E+17 1.3741246353655618E+17 isc_fc Cu 1 H 39 -3.3055718485909325E+18 1.4078463807782566E+18 2.3977314600017618E+18 1.4078463807782080E+18 -3.7119784376406385E+18 -4.9336437716404326E+18 2.3977314600016988E+18 -4.9336437716401695E+18 5.6803315023737037E+18 isc_fc Cu 1 H 40 1.2436741644838628E+18 -5.2681359433515616E+17 -8.9763166144933286E+17 -5.2681359433516563E+17 1.3932462375819308E+18 1.8456405641106225E+18 -8.9763166144931738E+17 1.8456405641105572E+18 -2.1197098244820357E+18 isc_fc Cu 1 H 41 8.2841952232928963E+18 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-2.7232372014905288E+18 5.5842109506709596E+18 -6.3546931614882867E+18 isc_fc Cu 1 H 89 2.1780942534503076E+19 -8.9843738888860785E+18 -1.5342700458547182E+19 -8.9843738888861829E+18 2.4119399955520336E+19 3.1431784904323236E+19 -1.5342700458547390E+19 3.1431784904322777E+19 -3.5653012860091384E+19 isc_fc Cu 1 H 90 -5.5029614297741798E+17 2.2316492222183722E+17 3.8165832769920512E+17 2.2316492222186102E+17 -6.0493283200458432E+17 -7.8002512559201114E+17 3.8165832769920429E+17 -7.8002512559199949E+17 8.7752399154072576E+17 isc_fc Cu 1 H 91 -3.5771325790934840E+18 1.5157406610768691E+18 2.5825841066874086E+18 1.5157406610768704E+18 -4.0079066003703823E+18 -5.3103398078751437E+18 2.5825841066874506E+18 -5.3103398078750003E+18 6.0997991975871990E+18 isc_fc Cu 1 H 92 -3.8458067121424410E+18 1.6213473673823158E+18 2.7636900847061878E+18 1.6213473673822999E+18 -4.2993638924355620E+18 -5.6788274291118684E+18 2.7636900847061396E+18 -5.6788274291118531E+18 6.5078753237456906E+18 isc_fc Cu 1 H 93 -1.5828995367402400E+19 6.7282267344587684E+18 1.1460863474250164E+19 6.7282267344589076E+18 -1.7759586167010494E+19 -2.3575913165463871E+19 1.1460863474249961E+19 -2.3575913165463540E+19 2.7119534397233140E+19 isc_fc Cu 1 H 94 -1.6779347117200138E+19 7.1230713469255834E+18 1.2134730077169248E+19 7.1230713469257431E+18 -1.8815265041610314E+19 -2.4957805914368901E+19 1.2134730077168984E+19 -2.4957805914368184E+19 2.8692392662220960E+19 isc_fc Cu 1 H 95 -1.2097883614314611E+18 5.1274450953292448E+17 8.7361910076631360E+17 5.1274450953290573E+17 -1.3556159441879316E+18 -1.7964027956405297E+18 8.7361910076630221E+17 -1.7964027956404244E+18 2.0636857490062968E+18 isc_fc Cu 1 H 96 1.0383190186989307E+17 -4.4925332692201992E+16 -7.6413987817761296E+16 -4.4925332692233912E+16 1.1741461122335147E+17 1.5756342286182099E+17 -7.6413987817808112E+16 1.5756342286175616E+17 -1.8269984585550317E+17 isc_fc Cu 1 H 97 1.4104202008260258E+17 -5.8902987882327080E+16 -1.0048355965077029E+17 -5.8902987882339432E+16 1.5702680207005427E+17 2.0620749761572394E+17 -1.0048355965083269E+17 2.0620749761564931E+17 -2.3527583370258035E+17 isc_fc Cu 1 H 98 8.0789076220500528E+16 -3.4579198775554636E+16 -5.8868387168063736E+16 -3.4579198775545692E+16 9.0920489097518256E+16 1.2121003669258171E+17 -5.8868387168075432E+16 1.2121003669243506E+17 -1.3986843395428629E+17 isc_fc Cu 1 H 99 3.3057573305591537E+18 -1.4079586989665731E+18 -2.3979180485780536E+18 -1.4079586989666440E+18 3.7122254363669652E+18 4.9340434200948961E+18 -2.3979180485779604E+18 4.9340434200946801E+18 -5.6808527522423173E+18 isc_fc Cu 1 H 100 -1.2565511041027697E+18 5.3231495133369120E+17 9.0699872597912947E+17 5.3231495133368173E+17 -1.4077261594151245E+18 -1.8649225608514604E+18 9.0699872597911642E+17 -1.8649225608514796E+18 2.1419413584389588E+18 isc_fc Cu 1 H 101 -8.3188297014261627E+18 3.5371494901286482E+18 6.0250157929537024E+18 3.5371494901288904E+18 -9.3348011906244526E+18 -1.2394493383581379E+19 6.0250157929536072E+18 -1.2394493383581460E+19 1.4259624623517239E+19 isc_fc Cu 1 H 102 -7.8308631324837798E+17 3.3271695345027405E+17 5.6676987866231994E+17 3.3271695345029370E+17 -8.7843380261886618E+17 -1.1658250935146514E+18 5.6676987866229792E+17 -1.1658250935145989E+18 1.3408003070609836E+18 isc_fc Cu 1 H 103 -2.3370149956359434E+17 9.7560174323804112E+16 1.6643522709370163E+17 9.7560174323806832E+16 -2.6014130566816694E+17 -3.4153113756800480E+17 1.6643522709369315E+17 -3.4153113756799200E+17 3.8960079009812346E+17 isc_fc Cu 1 H 104 -3.8522351142992511E+19 1.6382148724719567E+19 2.7904232864777880E+19 1.6382148724719868E+19 -4.3229984160237871E+19 -5.7404996732953420E+19 2.7904232864777966E+19 -5.7404996732952895E+19 6.6047973230748525E+19 isc_fc Cu 1 H 105 -1.2194221673578452E+18 5.1777574730318259E+17 8.8205690292563290E+17 5.1777574730322637E+17 -1.3675125557761190E+18 -1.8142025133154908E+18 8.8205690292570022E+17 -1.8142025133152678E+18 2.0858818256125509E+18 isc_fc Cu 1 H 106 -2.0385836197936632E+18 8.4248376262381274E+17 1.4384853963376120E+18 8.4248376262381568E+17 -2.2593016709624873E+18 -2.9477232146754171E+18 1.4384853963375956E+18 -2.9477232146754924E+18 3.3466182880897900E+18 isc_fc Cu 1 H 107 -1.8474984296841730E+20 7.6652755790194885E+19 1.3083568949102669E+20 7.6652755790196097E+19 -2.0510286054116272E+20 -2.6825270242191947E+20 1.3083568949102980E+20 -2.6825270242191829E+20 3.0512399406423926E+20 isc_fc Cu 1 H 108 -4.4678227180584893E+18 1.9067785362525248E+18 3.2469184138009544E+18 1.9067785362525484E+18 -5.0216872480870369E+18 -6.6828092468153518E+18 3.2469184138009400E+18 -6.6828092468153846E+18 7.7014315143374039E+18 isc_fc Cu 1 H 109 -6.6763636778980762E+18 2.8357746532234481E+18 4.8307508773256387E+18 2.8357746532233385E+18 -7.4882549363943301E+18 -9.9362670528628306E+18 4.8307508773256305E+18 -9.9362670528621711E+18 1.1425967832229349E+19 isc_fc Cu 1 H 110 -4.7378571012759806E+19 2.0157177076292956E+19 3.4333114169796825E+19 2.0157177076293775E+19 -5.3178706093240418E+19 -7.0634743120241664E+19 3.4333114169796841E+19 -7.0634743120240148E+19 8.1285777558781444E+19 isc_fc Cu 1 H 111 -3.0145523266355409E+19 1.2744268883287853E+19 2.1718391510472032E+19 1.2744268883288113E+19 -3.3741724043369066E+19 -4.4643719667614278E+19 2.1718391510472491E+19 -4.4643719667614097E+19 5.1226605194842546E+19 isc_fc Cu 1 H 112 -2.5949225841981305E+19 1.1011139424529531E+19 1.8759031635473240E+19 1.1011139424529588E+19 -2.9092336423791604E+19 -3.8579962025005261E+19 1.8759031635473232E+19 -3.8579962025004745E+19 4.4344308442757226E+19 isc_fc Cu 1 H 113 2.5090301748984457E+20 -1.0374832993447523E+20 -1.7713500906451642E+20 -1.0374832993447630E+20 2.7813556886801010E+20 3.6301051823846556E+20 -1.7713500906452199E+20 3.6301051823846228E+20 -4.1224374864674180E+20 isc_fc Cu 1 H 114 -5.4791570473058642E+18 2.3442291319298381E+18 3.9910005644314916E+18 2.3442291319298237E+18 -6.1651709435405875E+18 -8.2170258997396531E+18 3.9910005644314685E+18 -8.2170258997398067E+18 9.4801755597382472E+18 isc_fc Cu 1 H 115 5.6182915850317629E+18 -2.3242259101139318E+18 -3.9681191319856287E+18 -2.3242259101138309E+18 6.2293265921310853E+18 8.1325556298095585E+18 -3.9681191319855104E+18 8.1325556298093742E+18 -9.2375448141277471E+18 isc_fc Cu 1 H 116 -5.9092712725100072E+16 3.6085330680001320E+16 5.9916785845380744E+16 3.6085330680039624E+16 -7.9042054197371248E+16 -1.2843663750516090E+17 5.9916785845323128E+16 -1.2843663750483688E+17 1.6789970724882474E+17 isc_fc Cu 1 H 117 -1.1823030883865784E+20 4.9168769649146528E+19 8.3907654428986458E+19 4.9168769649147716E+19 -1.3138877288238132E+20 -1.7209160540186778E+20 8.3907654428988703E+19 -1.7209160540186572E+20 1.9596235876735998E+20 isc_fc Cu 1 H 118 -5.4608639505935667E+18 2.2819914148772936E+18 3.8926865809507108E+18 2.2819914148773123E+18 -6.0813728097442744E+18 -7.9890486246017239E+18 3.8926865809507738E+18 -7.9890486246016502E+18 9.1178313847765402E+18 isc_fc Cu 1 H 119 -2.2173512738017460E+19 9.3876706779746529E+18 1.5996241278128200E+19 9.3876706779746693E+18 -2.4834536197461643E+19 -3.2887903030926242E+19 1.5996241278127778E+19 -3.2887903030926557E+19 3.7762553271869833E+19 isc_fc Cu 1 H 120 4.4469712797514592E+17 -1.9364767245343053E+17 -3.2920531762357485E+17 -1.9364767245344214E+17 5.0430929866261254E+17 6.7938782237664397E+17 -3.2920531762353158E+17 6.7938782237668173E+17 -7.9000697717793651E+17 isc_fc Cu 1 C 1 -1.2897648501810602E+23 5.3317647204394673E+22 9.1034086959437681E+22 5.3317647204395428E+22 -1.4295898019245088E+23 -1.8655330326842149E+23 9.1034086959440265E+22 -1.8655330326842072E+23 2.1182789033425714E+23 isc_fc Cu 1 C 2 -5.9138247020572338E+23 2.4447189239454698E+23 4.1740917820773087E+23 2.4447189239455047E+23 -6.5549498305311538E+23 -8.5538356887061109E+23 4.1740917820774261E+23 -8.5538356887060733E+23 9.7127256988122998E+23 isc_fc Cu 1 C 3 -4.7679225848672204E+20 1.9705889750285127E+20 3.3646282236509277E+20 1.9705889750285222E+20 -5.2843253791786788E+20 -6.8948213605308695E+20 3.3646282236510136E+20 -6.8948213605308262E+20 7.8281407538353996E+20 isc_fc Cu 1 C 4 -3.3867425631168582E+19 1.4033867210329901E+19 2.3956446667349316E+19 1.4033867210329971E+19 -3.7577834192855867E+19 -4.9109385936185074E+19 2.3956446667349828E+19 -4.9109385936186057E+19 5.5826024186919584E+19 isc_fc Cu 1 C 5 -5.4859507802952060E+20 2.2674394877666633E+20 3.8714646419702619E+20 2.2674394877666974E+20 -6.0802243510681600E+20 -7.9334772425067423E+20 3.8714646419703602E+20 -7.9334772425067004E+20 9.0075620538673909E+20 isc_fc Cu 1 C 6 9.7647981413679165E+18 -4.0057000712313789E+18 -6.8438012917135124E+18 -4.0057000712315766E+18 1.0787425835015715E+19 1.4009772009478390E+19 -6.8438012917138104E+18 1.4009772009479105E+19 -1.5849219356778351E+19 isc_fc Cu 1 C 7 -9.5381793288943063E+18 3.9404621840490911E+18 6.7282787364595220E+18 3.9404621840490614E+18 -1.0569285351614941E+19 -1.3786824369194322E+19 6.7282787364598262E+18 -1.3786824369194080E+19 1.5649900418227438E+19 isc_fc Cu 1 C 8 -2.9546777038556828E+19 1.2372801546543466E+19 2.1102174691921330E+19 1.2372801546543167E+19 -3.2934060699436761E+19 -4.3320836910283874E+19 2.1102174691920392E+19 -4.3320836910282613E+19 4.9489902721435673E+19 isc_fc Cu 1 C 9 -1.5571519377147701E+20 6.4368968335788696E+19 1.0990333723451643E+20 6.4368968335789031E+19 -1.7259390178225966E+20 -2.2522039759867206E+20 1.0990333723452092E+20 -2.2522039759866901E+20 2.5572949963472500E+20 isc_fc Cu 1 C 10 -1.1524663838015382E+20 4.7647830692808229E+19 8.1352623361018741E+19 4.7647830692808016E+19 -1.2774760149674454E+20 -1.6671627773142240E+20 8.1352623361021755E+19 -1.6671627773142332E+20 1.8931460862740087E+20 isc_fc Cu 1 C 11 6.3063740083084401E+18 -2.5480146023712302E+18 -4.3590340408557261E+18 -2.5480146023708027E+18 6.9215325613502822E+18 8.9042396225733888E+18 -4.3590340408564311E+18 8.9042396225734001E+18 -9.9989752832083231E+18 isc_fc Cu 1 C 12 -5.0701000062910505E+18 2.1136248250185654E+18 3.6062118366069432E+18 2.1136248250186998E+18 -5.6403123395176468E+18 -7.3986745912804588E+18 3.6062118366069140E+18 -7.3986745912808192E+18 8.4345485996015237E+18 isc_fc Cu 1 C 13 1.5947241285854478E+16 -1.1187657927436182E+16 -1.8433536844977052E+16 -1.1187657927478840E+16 2.3014814315704484E+16 4.0002932959840080E+16 -1.8433536844868100E+16 4.0002932960060776E+16 -5.4119621310557704E+16 isc_fc Cu 1 C 14 7.7866932599258614E+18 -3.2172547197137700E+18 -5.4933584410090301E+18 -3.2172547197135007E+18 8.6288946646872013E+18 1.1256548171330902E+19 -5.4933584410094787E+18 1.1256548171333216E+19 -1.2778407801399867E+19 isc_fc Cu 1 C 15 2.3546317027932041E+19 -9.7252528428300022E+18 -1.6606058185772982E+19 -9.7252528428303503E+18 2.6089045137067807E+19 3.4026120517044978E+19 -1.6606058185773484E+19 3.4026120517045404E+19 -3.8619823042713362E+19 isc_fc Cu 1 C 16 -5.2777092983013712E+19 2.1813777341369086E+19 3.7245201666046984E+19 2.1813777341369983E+19 -5.8494342146882699E+19 -7.6323598200811012E+19 3.7245201666049630E+19 -7.6323598200812716E+19 8.6656927575938138E+19 isc_fc Cu 1 C 17 -6.9799023013977219E+19 2.8831569640603374E+19 4.9230068958073364E+19 2.8831569640603992E+19 -7.7339669229137576E+19 -1.0087464373129965E+20 4.9230068958074429E+19 -1.0087464373129978E+20 1.1449840281322632E+20 isc_fc Cu 1 C 18 -2.9401579879077695E+19 1.2150039040578597E+19 2.0745495221505110E+19 1.2150039040578570E+19 -3.2584052413641101E+19 -4.2511012320474964E+19 2.0745495221506339E+19 -4.2511012320474350E+19 4.8262357411423576E+19 isc_fc Cu 1 C 19 -7.8898431911653261E+19 3.2668489935067812E+19 5.5770242529798021E+19 3.2668489935068295E+19 -8.7513052676797088E+19 -1.1431372600369350E+20 5.5770242529799840E+19 -1.1431372600369390E+20 1.2990077316679598E+20 isc_fc Cu 1 C 20 -2.2029439582094151E+20 9.1073890003474268E+19 1.5549785274241601E+20 9.1073890003475104E+19 -2.4418408338095568E+20 -3.1865992903632912E+20 1.5549785274241905E+20 -3.1865992903632532E+20 3.6184447207374402E+20 isc_fc Cu 1 C 21 -1.6149337499205160E+20 6.6939661261264552E+19 1.1426604508763416E+20 6.6939661261265199E+19 -1.7921000535227908E+20 -2.3424901107796014E+20 1.1426604508763798E+20 -2.3424901107795837E+20 2.6632587446702257E+20 isc_fc Cu 1 C 22 -1.9664947875359469E+21 8.1274040502966852E+20 1.3876934888189033E+21 8.1274040502967665E+20 -2.1794643789498373E+21 -2.8436648130836017E+21 1.3876934888189411E+21 -2.8436648130835859E+21 3.2285706441874158E+21 isc_fc Cu 1 C 23 -1.2347366743053337E+20 4.9642545777010409E+19 8.4962861300002554E+19 4.9642545777010680E+19 -1.3523274380990629E+20 -1.7343290087050625E+20 8.4962861300009550E+19 -1.7343290087050792E+20 1.9427969304198683E+20 isc_fc Cu 1 C 24 -1.2773919785093767E+20 5.2877140034294514E+19 9.0271648577223229E+19 5.2877140034295996E+19 -1.4167001639727109E+20 -1.8502526956663357E+20 9.0271648577225654E+19 -1.8502526956663053E+20 2.1022716566169489E+20 isc_fc Cu 1 C 25 -3.0605639538576045E+20 1.2702313297958162E+20 2.1680514855373075E+20 1.2702313297958324E+20 -3.3981995498960414E+20 -4.4453552516666733E+20 2.1680514855373580E+20 -4.4453552516667100E+20 5.0571276497434732E+20 isc_fc Cu 1 C 26 -8.8518960821743282E+20 3.7666118995250224E+20 6.4154750305843020E+20 3.7666118995250853E+20 -9.9362278002817237E+20 -1.3199059714493377E+21 6.4154750305842928E+20 -1.3199059714493162E+21 1.5190413900210472E+21 isc_fc Cu 1 C 27 -3.9484084605532365E+19 1.6519207504120316E+19 2.8176125952052277E+19 1.6519207504120875E+19 -4.3993317489027318E+19 -5.7835887843675103E+19 2.8176125952052777E+19 -5.7835887843676037E+19 6.6044190229666587E+19 isc_fc Cu 1 C 28 -6.4713511188861264E+19 2.7248759109696090E+19 4.6452054813822509E+19 2.7248759109696733E+19 -7.2306374624954835E+19 -9.5433584549807243E+19 4.6452054813821870E+19 -9.5433584549807178E+19 1.0930338001294998E+20 isc_fc Cu 1 C 29 -2.8732317426988080E+20 1.1857160056825669E+20 2.0247793556260821E+20 1.1857160056825840E+20 -3.1823399042821233E+20 -4.1483228525478380E+20 2.0247793556261333E+20 -4.1483228525477940E+20 4.7064643847241885E+20 isc_fc Cu 1 C 30 -5.7371318275401633E+20 2.3788325922639538E+20 4.0605573882338430E+20 2.3788325922639829E+20 -6.3674162362844512E+20 -8.3246426799189878E+20 4.0605573882339217E+20 -8.3246426799189144E+20 9.4660263444889063E+20 isc_fc Cu 1 C 31 -2.3636340849035602E+20 9.7192627709955391E+19 1.6602113067050064E+20 9.7192627709956833E+19 -2.6138633040386772E+20 -3.3997091033701070E+20 1.6602113067050500E+20 -3.3997091033701489E+20 3.8505089733686002E+20 isc_fc Cu 1 C 32 1.0448531228226346E+21 -4.4431860869886699E+20 -7.5682468278315870E+20 -4.4431860869887341E+20 1.1725172737371211E+21 1.5569417313115743E+21 -7.5682468278316184E+20 1.5569417313115539E+21 -1.7913216790103578E+21 isc_fc Cu 1 C 33 1.7885823761131502E+19 -7.6051888306229125E+18 -1.2954300202293567E+19 -7.6051888306230077E+18 2.0070404850548965E+19 2.6649304468563210E+19 -1.2954300202293455E+19 2.6649304468562870E+19 -3.0659826415873380E+19 isc_fc Cu 1 C 34 -1.4297223912335018E+20 5.9073469838977622E+19 1.0086587441135249E+20 5.9073469838977851E+19 -1.5843730644094124E+20 -2.0668678809297827E+20 1.0086587441135614E+20 -2.0668678809297725E+20 2.3463252941847137E+20 isc_fc Cu 1 C 35 -1.8439160571634696E+20 7.6073644056822530E+19 1.2990959206060925E+20 7.6073644056824168E+19 -2.0420502877053403E+20 -2.6614593088381619E+20 1.2990959206061348E+20 -2.6614593088381426E+20 3.0191603541050425E+20 isc_fc Cu 1 C 36 -5.0527323279322966E+20 2.1459954709975728E+20 3.6557303454959488E+20 2.1459954709976190E+20 -5.6670112043607464E+20 -7.5193244370665118E+20 3.6557303454959724E+20 -7.5193244370664332E+20 8.6463980468476143E+20 isc_fc Cu 1 C 37 1.0027661491330216E+19 -4.2627455777369359E+18 -7.2611031561714442E+18 -4.2627455777372687E+18 1.1251174309357844E+19 1.4936867202978003E+19 -7.2611031561715425E+18 1.4936867202978177E+19 -1.7182746996811995E+19 isc_fc Cu 1 C 38 -1.0912618763912597E+20 4.5691063510080659E+19 7.7928284809395716E+19 4.5691063510081511E+19 -1.2162976339246121E+20 -1.5997684468752748E+20 7.7928284809397158E+19 -1.5997684468752794E+20 1.8274727508028031E+20 isc_fc Cu 1 C 39 9.8860426139660819E+22 -4.2046249483272064E+22 -7.1618069543105430E+22 -4.2046249483272811E+22 1.1094694104508405E+23 1.4733587794664698E+23 -7.1618069543105262E+22 1.4733587794664541E+23 -1.6952727992930018E+23 isc_fc Cu 1 C 40 4.5331938154047623E+23 -1.9280539037645160E+23 -3.2840796463110806E+23 -1.9280539037645516E+23 5.0874668075418065E+23 6.7561758875697846E+23 -3.2840796463110712E+23 6.7561758875697135E+23 -7.7738584161537363E+23 isc_fc Cu 1 C 41 3.6460496960620324E+20 -1.5505063446253113E+20 -2.6410301630258230E+20 -1.5505063446253362E+20 4.0915865488010989E+20 5.4331539518810653E+20 -2.6410301630258358E+20 5.4331539518810404E+20 -6.2511305370400693E+20 isc_fc Cu 1 C 42 2.1972181829172920E+19 -9.3778225299931402E+18 -1.5968756720278284E+19 -9.3778225299933696E+18 2.4696631573840220E+19 3.2867152880031937E+19 -1.5968756720277707E+19 3.2867152880030663E+19 -3.7877872713421300E+19 isc_fc Cu 1 C 43 4.1875435679769435E+20 -1.7807867747421228E+20 -3.0332737090490846E+20 -1.7807867747421520E+20 4.6992571381674207E+20 6.2400844766627824E+20 -3.0332737090491017E+20 6.2400844766627168E+20 -7.1795589158138623E+20 isc_fc Cu 1 C 44 -7.7805978498645187E+18 3.3479335637008835E+18 5.6971104736302930E+18 3.3479335637006679E+18 -8.7768882082154609E+18 -1.1738662633981204E+19 5.6971104736300728E+18 -1.1738662633979892E+19 1.3577934712268095E+19 isc_fc Cu 1 C 45 7.9948609463487119E+18 -3.3886070370309202E+18 -5.7735210815375862E+18 -3.3886070370308239E+18 8.9587287668968745E+18 1.1872027209978444E+19 -5.7735210815377736E+18 1.1872027209978642E+19 -1.3638709563702106E+19 isc_fc Cu 1 C 46 4.3443377300003299E+19 -1.8092840969711722E+19 -3.0872109210086392E+19 -1.8092840969712663E+19 4.8308532079581979E+19 6.3330092230433513E+19 -3.0872109210087838E+19 6.3330092230431416E+19 -7.2163334526372651E+19 isc_fc Cu 1 C 47 1.2181296116887677E+20 -5.1756559613280854E+19 -8.8165095505250894E+19 -5.1756559613282288E+19 1.3664565027824008E+20 1.8135277719947857E+20 -8.8165095505250402E+19 1.8135277719947847E+20 -2.0857292174765893E+20 isc_fc Cu 1 C 48 8.7160300240717038E+19 -3.7107180431681757E+19 -6.3200028143202959E+19 -3.7107180431682945E+19 9.7859482031880667E+19 1.3003543290728905E+20 -6.3200028143202304E+19 1.3003543290728974E+20 -1.4968923105068007E+20 isc_fc Cu 1 C 49 -6.0783737039003535E+18 2.6270069847153280E+18 4.4687139959637709E+18 2.6270069847153265E+18 -6.8700906057078180E+18 -9.2129889920914432E+18 4.4687139959638589E+18 -9.2129889920914360E+18 1.0677442935863280E+19 isc_fc Cu 1 C 50 3.7725470428850115E+18 -1.5946435158882857E+18 -2.7175754624286193E+18 -1.5946435158882455E+18 4.2223224452446715E+18 5.5860621671659899E+18 -2.7175754624281917E+18 5.5860621671662725E+18 -6.4093195253065943E+18 isc_fc Cu 1 C 51 -2.3573235697527875E+17 9.1605876290731632E+16 1.5725677527594614E+17 9.1605876290600896E+16 -2.5449927365969859E+17 -3.1942851994604704E+17 1.5725677527600621E+17 -3.1942851994581779E+17 3.5164550542946298E+17 isc_fc Cu 1 C 52 -6.9735778887878584E+18 2.9615969522761503E+18 5.0451488419114711E+18 2.9615969522761134E+18 -7.8211256768783974E+18 -1.0377059470890224E+19 5.0451488419116390E+18 -1.0377059470889791E+19 1.1932075696065755E+19 isc_fc Cu 1 C 53 -1.9450594128805835E+19 8.2775008376361339E+18 1.4098499161375496E+19 8.2775008376363899E+18 -2.1834382603299680E+19 -2.9006413594019475E+19 1.4098499161375197E+19 -2.9006413594018419E+19 3.3384449953915138E+19 isc_fc Cu 1 C 54 4.3254789494837158E+19 -1.8370377037400482E+19 -3.1294280534583693E+19 -1.8370377037401315E+19 4.8512513965036003E+19 6.4367571673049080E+19 -3.1294280534583689E+19 6.4367571673049137E+19 -7.4014194126347715E+19 isc_fc Cu 1 C 55 5.3538920772184105E+19 -2.2770559478820278E+19 -3.8785474307605750E+19 -2.2770559478820962E+19 6.0084459764570259E+19 7.9791185537097679E+19 -3.8785474307606905E+19 7.9791185537096319E+19 -9.1809089290094215E+19 isc_fc Cu 1 C 56 2.4331681238268510E+19 -1.0344282389854679E+19 -1.7620181030770770E+19 -1.0344282389854769E+19 2.7301546874507153E+19 3.6247033667116913E+19 -1.7620181030770713E+19 3.6247033667118383E+19 -4.1698756067715506E+19 isc_fc Cu 1 C 57 6.5154742733890576E+19 -2.7632542756538110E+19 -4.7078041401276858E+19 -2.7632542756538995E+19 7.3029406469334761E+19 9.6814025238683992E+19 -4.7078041401277489E+19 9.6814025238684729E+19 -1.1125198681775197E+20 isc_fc Cu 1 C 58 1.6330883949751052E+20 -6.9440057010006172E+19 -1.1828075294974942E+20 -6.9440057010007761E+19 1.8325531514565221E+20 2.4332453972441000E+20 -1.1828075294974904E+20 2.4332453972440554E+20 -2.7994287233571475E+20 isc_fc Cu 1 C 59 1.1790316224996493E+20 -5.0071366693596078E+19 -8.5297833072428876E+19 -5.0071366693597454E+19 1.3223191504417042E+20 1.7544357547544445E+20 -8.5297833072428827E+19 1.7544357547544166E+20 -2.0173269206821411E+20 isc_fc Cu 1 C 60 1.5593570195952189E+21 -6.6279848183718701E+20 -1.1290135797104231E+21 -6.6279848183720142E+20 1.7495246522492031E+21 2.3224631022776838E+21 -1.1290135797104232E+21 2.3224631022776578E+21 -2.6715134580680331E+21 isc_fc Cu 1 C 61 4.6012825956903726E+18 -3.9934573970227717E+18 -6.5143021836961024E+18 -3.9934573970215798E+18 7.5298153261738486E+18 1.4363387367058348E+19 -6.5143021836922255E+18 1.4363387367055600E+19 -2.0267465493066957E+19 isc_fc Cu 1 C 62 1.2022576145781655E+20 -5.0795261126936494E+19 -8.6568155716819616E+19 -5.0795261126938354E+19 1.3453184024107950E+20 1.7793228100134617E+20 -8.6568155716819567E+19 1.7793228100134473E+20 -2.0411144778345795E+20 isc_fc Cu 1 C 63 3.2183510132141412E+20 -1.3542494439964280E+20 -2.3087710372116454E+20 -1.3542494439964474E+20 3.5949231821927114E+20 4.7428366242614929E+20 -2.3087710372116703E+20 4.7428366242614378E+20 -5.4304755748193613E+20 isc_fc Cu 1 C 64 1.0504703554547355E+21 -4.3418468629740867E+20 -7.4133329457133322E+20 -4.3418468629741417E+20 1.1642720960601041E+21 1.5191573003525633E+21 -7.4133329457135524E+20 1.5191573003525633E+21 -1.7248435786483090E+21 isc_fc Cu 1 C 65 4.8420949882253500E+19 -2.0221709116884185E+19 -3.4496569115500622E+19 -2.0221709116884750E+19 5.3908434312388411E+19 7.0792094396426641E+19 -3.4496569115501122E+19 7.0792094396427133E+19 -8.0771033001600254E+19 isc_fc Cu 1 C 66 5.1991238517062631E+19 -2.1705284399094198E+19 -3.7028499989460705E+19 -2.1705284399094641E+19 5.7874672348859064E+19 7.5984410588481929E+19 -3.7028499989461402E+19 7.5984410588479439E+19 -8.6681296260519592E+19 isc_fc Cu 1 C 67 1.9872566590812642E+20 -8.4954008885515469E+19 -1.4464220368174907E+20 -8.4954008885517599E+19 2.2352594074448288E+20 2.9776943395841933E+20 -1.4464220368174722E+20 2.9776943395841828E+20 -3.4341627181923900E+20 isc_fc Cu 1 C 68 3.9596671147887899E+20 -1.6842658306519135E+20 -2.8688118847392236E+20 -1.6842658306519358E+20 4.4439821250002439E+20 5.9019338127541397E+20 -2.8688118847392399E+20 5.9019338127540768E+20 -6.7912059929943998E+20 isc_fc Cu 1 C 69 9.8967348377351111E+19 -4.3559791858576597E+19 -7.3988627422601232E+19 -4.3559791858577768E+19 1.1277253165276175E+20 1.5290609294608250E+20 -7.3988627422597857E+19 1.5290609294607915E+20 -1.7863306685322645E+20 isc_fc Cu 1 C 70 -1.3139991429349316E+21 5.4315092891940454E+20 9.2737753466184348E+20 5.4315092891941136E+20 -1.4564005134761630E+21 -1.9004245188985558E+21 9.2737753466187271E+20 -1.9004245188985359E+21 2.1578147158476131E+21 isc_fc Cu 1 C 71 -3.0255288708357358E+19 1.2495878910858379E+19 2.1337007985144242E+19 1.2495878910858553E+19 -3.3522092885202792E+19 -4.3719750994386076E+19 2.1337007985144938E+19 -4.3719750994387018E+19 4.9621467545568240E+19 isc_fc Cu 1 C 72 9.7840245863511704E+19 -4.1752588899025633E+19 -7.1098053541690745E+19 -4.1752588899026551E+19 1.0996495569830668E+20 1.4633231206370370E+20 -7.1098053541690647E+19 1.4633231206370022E+20 -1.6863014137609418E+20 isc_fc Cu 1 C 73 1.2647945749850622E+20 -5.4143024023957578E+19 -9.2173218338661089E+19 -5.4143024023957578E+19 1.4234942905978275E+20 1.8978822539059744E+20 -9.2173218338660762E+19 1.8978822539059705E+20 -2.1901686649930675E+20 isc_fc Cu 1 C 74 5.4405941499406719E+20 -2.2520743270387430E+20 -3.8447381243724536E+20 -2.2520743270387748E+20 6.0338830476485971E+20 7.8803483226096704E+20 -3.8447381243725283E+20 7.8803483226096271E+20 -8.9536413475350997E+20 isc_fc Cu 1 C 75 -1.0081824324753013E+19 4.1703185801305114E+18 7.1199892505219574E+18 4.1703185801304356E+18 -1.1177814496659950E+19 -1.4592025914694420E+19 7.1199892505217393E+18 -1.4592025914694478E+19 1.6573880014064323E+19 isc_fc Cu 1 C 76 7.9905642165392359E+19 -3.3605416283329364E+19 -5.7294250534074319E+19 -3.3605416283329425E+19 8.9234235316026556E+19 1.1768918176010541E+20 -5.7294250534074049E+19 1.1768918176010550E+20 -1.3471875636697958E+20 isc_fc Cu 1 C 77 1.2891221701149535E+23 -5.3291023354802054E+22 -9.0988637783109673E+22 -5.3291023354802758E+22 1.4288767967302193E+23 1.8646013851358372E+23 -9.0988637783112223E+22 1.8646013851358278E+23 -2.1172199732766333E+23 isc_fc Cu 1 C 78 5.9113754765003827E+23 -2.4437026808391506E+23 -4.1723572036789707E+23 -2.4437026808391845E+23 6.5522307170335004E+23 8.5502792503776872E+23 -4.1723572036790908E+23 8.5502792503776388E+23 -9.7086803177109566E+23 isc_fc Cu 1 C 79 4.7656339416246256E+20 -1.9696600184104082E+20 -3.3630396379775317E+20 -1.9696600184104233E+20 5.2818085422990203E+20 6.8915742339839427E+20 -3.3630396379776483E+20 6.8915742339838994E+20 -7.8244861526862633E+20 isc_fc Cu 1 C 80 3.4065669446455874E+19 -1.4116056043419542E+19 -2.4096740743480955E+19 -1.4116056043419404E+19 3.7797844893263553E+19 4.9397000955509899E+19 -2.4096740743481471E+19 4.9397000955508498E+19 -5.6153053868013478E+19 isc_fc Cu 1 C 81 5.4781163169800421E+20 -2.2642016783082943E+20 -3.8659363058978593E+20 -2.2642016783083310E+20 6.0715415699064252E+20 7.9221486245286668E+20 -3.8659363058979668E+20 7.9221486245286248E+20 -8.9947002846600141E+20 isc_fc Cu 1 C 82 -9.8530869949161636E+18 4.0428579219468616E+18 6.9071483028436244E+18 4.0428579219470484E+18 -1.0886053069936703E+19 -1.4139907048722612E+19 6.9071483028438968E+18 -1.4139907048722553E+19 1.5998234617683876E+19 isc_fc Cu 1 C 83 9.5246391949348229E+18 -3.9348632419768561E+18 -6.7187193812187433E+18 -3.9348632419769236E+18 1.0554275479881738E+19 1.3767233915944835E+19 -6.7187193812194099E+18 1.3767233915944960E+19 -1.5627652823743212E+19 isc_fc Cu 1 C 84 2.9571703831669207E+19 -1.2383162145532594E+19 -2.1119856131105071E+19 -1.2383162145532922E+19 3.2961755013736526E+19 4.3357098126261150E+19 -2.1119856131105755E+19 4.3357098126259929E+19 -4.9531182851673235E+19 isc_fc Cu 1 C 85 1.5564801306124337E+20 -6.4341172185493856E+19 -1.0985588186070458E+20 -6.4341172185494282E+19 1.7251940971510127E+20 2.2512313701394547E+20 -1.0985588186070848E+20 2.2512313701394563E+20 -2.5561901604114134E+20 isc_fc Cu 1 C 86 1.1523067472908703E+20 -4.7641220407507829E+19 -8.1341338626241446E+19 -4.7641220407508738E+19 1.2772989435256640E+20 1.6669314691409173E+20 -8.1341338626243690E+19 1.6669314691409120E+20 -1.8928832306336534E+20 isc_fc Cu 1 C 87 -6.3203298511863603E+18 2.5542025666123218E+18 4.3695384280730097E+18 2.5542025666126822E+18 -6.9374878787577119E+18 -8.9259689362202225E+18 4.3695384280734469E+18 -8.9259689362206382E+18 1.0024441064003312E+19 isc_fc Cu 1 C 88 5.1048081097947494E+18 -2.1279817024667208E+18 -3.6307233532047012E+18 -2.1279817024667584E+18 5.6787935055782431E+18 7.4489095788630753E+18 -3.6307233532047949E+18 7.4489095788629166E+18 -8.4916063207815875E+18 isc_fc Cu 1 C 89 -3.3829698095005045E+15 5.9622105627561850E+15 9.5162334082144580E+15 5.9622105627252760E+15 -9.0518413974177920E+15 -2.1713712997197300E+16 9.5162334083480500E+15 -2.1713712996929636E+16 3.3292931037708092E+16 isc_fc Cu 1 C 90 -7.7792698764305603E+18 3.2142468191012844E+18 5.4882139289534525E+18 3.2142468191014252E+18 -8.6207372047233219E+18 -1.1246035185194727E+19 5.4882139289537198E+18 -1.1246035185195776E+19 1.2766585672393728E+19 isc_fc Cu 1 C 91 -2.3516100312119685E+19 9.7130006879677399E+18 1.6585104189748451E+19 9.7130006879670825E+18 -2.6055830431046271E+19 -3.3983296082481058E+19 1.6585104189748922E+19 -3.3983296082480542E+19 3.8571649289160491E+19 isc_fc Cu 1 C 92 5.2699364870143082E+19 -2.1781732282752229E+19 -3.7190475561296355E+19 -2.1781732282752315E+19 5.8408288513671553E+19 7.6211491884512936E+19 -3.7190475561297502E+19 7.6211491884512920E+19 -8.6529797548196889E+19 isc_fc Cu 1 C 93 6.9835014499662979E+19 -2.8846637825941385E+19 -4.9255768670526677E+19 -2.8846637825941918E+19 7.7379782928363012E+19 1.0092740128478357E+20 -4.9255768670528512E+19 1.0092740128478252E+20 -1.1455866699143958E+20 isc_fc Cu 1 C 94 2.9377380606061187E+19 -1.2140175893847808E+19 -2.0728634526258397E+19 -1.2140175893847984E+19 3.2557393019017146E+19 4.2476528386394907E+19 -2.0728634526258745E+19 4.2476528386393670E+19 -4.8223467635865838E+19 isc_fc Cu 1 C 95 7.8855687987494912E+19 -3.2650472134238568E+19 -5.5739529675942494E+19 -3.2650472134238949E+19 8.7465270677418934E+19 1.1425061847399765E+20 -5.5739529675943502E+19 1.1425061847399517E+20 -1.2982845732410773E+20 isc_fc Cu 1 C 96 2.2025196770288956E+20 -9.1056516049917362E+19 -1.5546816455143273E+20 -9.1056516049918853E+19 2.4413724777039974E+20 3.1859917015094585E+20 -1.5546816455143644E+20 3.1859917015094002E+20 -3.6177579454956234E+20 isc_fc Cu 1 C 97 1.6167231137216787E+20 -6.7014139439137759E+19 -1.1439313467430668E+20 -6.7014139439138759E+19 1.7940893015282500E+20 2.3450969785477972E+20 -1.1439313467430950E+20 2.3450969785477795E+20 -2.6662284024193470E+20 isc_fc Cu 1 C 98 1.9673174104529156E+21 -8.1307768575707618E+20 -1.3882697637697673E+21 -8.1307768575708575E+20 2.1803729492724645E+21 2.8448444057996241E+21 -1.3882697637698043E+21 2.8448444057996068E+21 -3.2299047817590798E+21 isc_fc Cu 1 C 99 1.2540613883900146E+20 -5.0453737642058981E+19 -8.6346090864631628E+19 -5.0453737642059784E+19 1.3738903781027393E+20 1.7627348558258215E+20 -8.6346090864640868E+19 1.7627348558258055E+20 -1.9752845510453386E+20 isc_fc Cu 1 C 100 1.2771302680167159E+20 -5.2867651428065206E+19 -9.0255254386264801E+19 -5.2867651428066386E+19 1.4164255360016766E+20 1.8499231834360322E+20 -9.0255254386268226E+19 1.8499231834360303E+20 -2.1019226781730252E+20 isc_fc Cu 1 C 101 3.0634673028154353E+20 -1.2714443064107932E+20 -2.1701206558922221E+20 -1.2714443064108142E+20 3.4014324787835483E+20 4.4496017233838028E+20 -2.1701206558922981E+20 4.4496017233837654E+20 -5.0619735909513481E+20 isc_fc Cu 1 C 102 8.8477882434217561E+20 -3.7648707642470852E+20 -6.4125084829427433E+20 -3.7648707642471586E+20 9.9316246755506061E+20 1.3192959618780257E+21 -6.4125084829427132E+20 1.3192959618780103E+21 -1.5183405980893192E+21 isc_fc Cu 1 C 103 3.9427193210249314E+19 -1.6495260132248658E+19 -2.8135300798666478E+19 -1.6495260132248521E+19 4.3929760004190405E+19 5.7752018159583912E+19 -2.8135300798666740E+19 5.7752018159582962E+19 -6.5948145767079436E+19 isc_fc Cu 1 C 104 6.4726632314240983E+19 -2.7254573762551087E+19 -4.6461925919729549E+19 -2.7254573762550710E+19 7.2321371914692624E+19 9.5454002406297944E+19 -4.6461925919731540E+19 9.5454002406295454E+19 -1.0932730319676834E+20 isc_fc Cu 1 C 105 2.8693285275809340E+20 -1.1840772463062272E+20 -2.0219850174511242E+20 -1.1840772463062437E+20 3.1779842509171596E+20 4.1425842827837119E+20 -2.0219850174511845E+20 4.1425842827837152E+20 -4.6999006345830099E+20 isc_fc Cu 1 C 106 5.7420467068593760E+20 -2.3808858587540187E+20 -4.0640599910078631E+20 -2.3808858587540567E+20 6.3728889248811228E+20 8.3318308779401190E+20 -4.0640599910079844E+20 8.3318308779401059E+20 -9.4742291086534194E+20 isc_fc Cu 1 C 107 2.3444415115155889E+20 -9.6382092010864722E+19 -1.6463972031825524E+20 -9.6382092010866229E+19 2.5923909896033282E+20 3.3713172363945221E+20 -1.6463972031825943E+20 3.3713172363945227E+20 -3.8179462598677057E+20 isc_fc Cu 1 C 108 -1.0319575377213485E+21 4.3882721603208721E+20 7.4747206162222508E+20 4.3882721603209573E+20 -1.1580372165466151E+21 -1.5376979000110898E+21 7.4747206162222455E+20 -1.5376979000110814E+21 1.7691669280100555E+21 isc_fc Cu 1 C 109 -1.9067750502467744E+19 8.1072969467652311E+18 1.3809630666172279E+19 8.1072969467654973E+18 -2.1396162594556228E+19 -2.8408656185149194E+19 1.3809630666172316E+19 -2.8408656185147806E+19 3.2683109369883378E+19 isc_fc Cu 1 C 110 1.4322463362605677E+20 -5.9179897036508930E+19 -1.0104728342444443E+20 -5.9179897036510134E+19 1.5871949116479108E+20 2.0705955695297741E+20 -1.0104728342444732E+20 2.0705955695297459E+20 -2.3505975674546589E+20 isc_fc Cu 1 C 111 1.8432409812537033E+20 -7.6042944121688670E+19 -1.2985758136912919E+20 -7.6042944121690341E+19 2.0412695776954050E+20 2.6603799304519418E+20 -1.2985758136913252E+20 2.6603799304519447E+20 -3.0178818796995890E+20 isc_fc Cu 1 C 112 5.0471896947999159E+20 -2.1436529556802460E+20 -3.6517382063701642E+20 -2.1436529556802791E+20 5.6608081529444087E+20 7.5111186295486244E+20 -3.6517382063701524E+20 7.5111186295486140E+20 -8.6369835163393773E+20 isc_fc Cu 1 C 113 -1.1455608705699768E+19 4.8698654280566200E+18 8.2952485606791404E+18 4.8698654280564736E+18 -1.2853468542354940E+19 -1.7064263015067623E+19 8.2952485606797056E+18 -1.7064263015067630E+19 1.9630200445639070E+19 isc_fc Cu 1 C 114 1.0897046545183546E+20 -4.5626298435081544E+19 -7.7817762339026354E+19 -4.5626298435081331E+19 1.2145670490227643E+20 1.5975016489739400E+20 -7.7817762339027173E+19 1.5975016489739207E+20 -1.8248914425829471E+20 isc_fc Cu 1 C 115 -9.8836190134022456E+22 4.2036125513361062E+22 7.1600799237923769E+22 4.2036125513361784E+22 -1.1091995555381566E+23 -1.4730043553165660E+23 7.1600799237923576E+22 -1.4730043553165482E+23 1.6948683691561694E+23 isc_fc Cu 1 C 116 -4.5321205510382072E+23 1.9276065502001349E+23 3.2833163732872644E+23 1.9276065502001678E+23 -5.0862729181571950E+23 -6.7546099538649473E+23 3.2833163732872577E+23 -6.7546099538648627E+23 7.7720733689561084E+23 isc_fc Cu 1 C 117 -3.6642648998978644E+20 1.5582597570050792E+20 2.6542357850878611E+20 1.5582597570051103E+20 -4.1120360546153116E+20 -5.4603241292628571E+20 2.6542357850878925E+20 -5.4603241292628256E+20 6.2824046320597139E+20 isc_fc Cu 1 C 118 -2.1976200209770660E+19 9.3798521088876339E+18 1.5972168435305757E+19 9.3798521088874230E+18 -2.4701513619660304E+19 -3.2874323002188861E+19 1.5972168435305871E+19 -3.2874323002187878E+19 3.7886711534496309E+19 isc_fc Cu 1 C 119 -4.1922062661261348E+20 1.7827820914137802E+20 3.0366706365836152E+20 1.7827820914138179E+20 -4.7045040969147561E+20 -6.2470785627029032E+20 3.0366706365836296E+20 -6.2470785627027603E+20 7.1876288967517929E+20 isc_fc Cu 1 C 120 7.6941059608833423E+18 -3.3108821757052580E+18 -5.6340377703015424E+18 -3.3108821757054505E+18 8.6795133984543703E+18 1.1608781219357471E+19 -5.6340377703017257E+18 1.1608781219357643E+19 -1.3428003000592286E+19 isc_fc Cu 1 C 121 -7.9896275988989614E+18 3.3863765090268851E+18 5.7697224559437220E+18 3.3863765090268411E+18 -8.9528500952938496E+18 -1.1864210271007441E+19 5.7697224559439145E+18 -1.1864210271006822E+19 1.3629706553419794E+19 isc_fc Cu 1 C 122 -4.3302003325897097E+19 1.8032861668643572E+19 3.0769924511548735E+19 1.8032861668643193E+19 -4.8150046308020609E+19 -6.3119943393393140E+19 3.0769924511548797E+19 -6.3119943393393451E+19 7.1921806037156127E+19 isc_fc Cu 1 C 123 -1.2179412932162362E+20 5.1748842368049381E+19 8.8151909309625057E+19 5.1748842368050258E+19 -1.3662485545574061E+20 -1.8132578794215096E+20 8.8151909309625647E+19 -1.8132578794214965E+20 2.0854240399167455E+20 isc_fc Cu 1 C 124 -8.6920641882184499E+19 3.7005297612792799E+19 6.3026482945437409E+19 3.7005297612793430E+19 -9.7590576976689381E+19 -1.2967842977597248E+20 6.3026482945438736E+19 -1.2967842977597338E+20 1.4927854155776367E+20 isc_fc Cu 1 C 125 6.1282567614262036E+18 -2.6486051747685939E+18 -4.5054484945051356E+18 -2.6486051747684905E+18 6.9265166330163374E+18 9.2887414829038080E+18 -4.5054484945049974E+18 9.2887414829037117E+18 -1.0765307626151780E+19 isc_fc Cu 1 C 126 -3.7680144899894707E+18 1.5926319758056876E+18 2.7141610171291284E+18 1.5926319758055304E+18 -4.2171383870307077E+18 -5.5789982363003464E+18 2.7141610171287532E+18 -5.5789982363006454E+18 6.4010377074452398E+18 isc_fc Cu 1 C 127 2.1413484753247850E+17 -8.2333222362427328E+16 -1.4147481172085269E+17 -8.2333222362464944E+16 2.3016017164727040E+17 2.8692005454000269E+17 -1.4147481172093781E+17 2.8692005453982989E+17 -3.1408081960467366E+17 isc_fc Cu 1 C 128 6.9972245968164669E+18 -2.9717440653063654E+18 -5.0624198739311483E+18 -2.9717440653064822E+18 7.8477678970507469E+18 1.0412632691488369E+19 -5.0624198739312230E+18 1.0412632691488293E+19 -1.1973172100039979E+19 isc_fc Cu 1 C 129 1.9583609609879785E+19 -8.3341283535365847E+18 -1.4194945996311091E+19 -8.3341283535367956E+18 2.1983724015440151E+19 2.9204854198905803E+19 -1.4194945996311071E+19 2.9204854198904738E+19 -3.3612879912593605E+19 isc_fc Cu 1 C 130 -4.3226572169005720E+19 1.8358458139066759E+19 3.1273967262625960E+19 1.8358458139067451E+19 -4.8480942323112264E+19 -6.4325821126596485E+19 3.1273967262625350E+19 -6.4325821126597255E+19 7.3966306175321555E+19 isc_fc Cu 1 C 131 -5.3489423085705552E+19 2.2749759971717014E+19 3.8750010504493064E+19 2.2749759971717743E+19 -6.0029203709906158E+19 -7.9718346997379154E+19 3.8750010504492941E+19 -7.9718346997377925E+19 9.1725743432309162E+19 isc_fc Cu 1 C 132 -2.4405163947925922E+19 1.0375502202198809E+19 1.7673362924052218E+19 1.0375502202199013E+19 -2.7383975050959000E+19 -3.6356426208074547E+19 1.7673362924051986E+19 -3.6356426208073101E+19 4.1824564342698107E+19 isc_fc Cu 1 C 133 -6.5127405613234872E+19 2.7620856754944115E+19 4.7058144819264643E+19 2.7620856754944799E+19 -7.2998658294186902E+19 -9.6773065109657207E+19 4.7058144819263529E+19 -9.6773065109657567E+19 1.1120474849146452E+20 isc_fc Cu 1 C 134 -1.6285252263955985E+20 6.9247023345536115E+19 1.1795180824760921E+20 6.9247023345537778E+19 -1.8274442043564186E+20 -2.4264831225637899E+20 1.1795180824760812E+20 -2.4264831225637126E+20 2.7916670715207559E+20 isc_fc Cu 1 C 135 -1.1809449238220861E+20 5.0153656017007813E+19 8.5437868535071506E+19 5.0153656017008566E+19 -1.3244769976472756E+20 -1.7573209476263690E+20 8.5437868535070245E+19 -1.7573209476263264E+20 2.0206634792934110E+20 isc_fc Cu 1 C 136 -1.5575114450087840E+21 6.6202016255574134E+20 1.1276869199586844E+21 6.6202016255575196E+20 -1.7474611324890571E+21 -2.3197369658671673E+21 1.1276869199586823E+21 -2.3197369658671324E+21 2.6683888779828029E+21 isc_fc Cu 1 C 137 -5.5709580824564285E+18 4.4133095122102211E+18 7.2283916763430554E+18 4.4133095122098181E+18 -8.6266857655878113E+18 -1.5835958189213755E+19 7.2283916763382938E+18 -1.5835958189214466E+19 2.1975498084202709E+19 isc_fc Cu 1 C 138 -1.2020944711793345E+20 5.0787380879734112E+19 8.6554866240578798E+19 5.0787380879734874E+19 -1.3451243737892925E+20 -1.7790449655915558E+20 8.6554866240579650E+19 -1.7790449655915472E+20 2.0407774893079911E+20 isc_fc Cu 1 C 139 -3.2300991728576155E+20 1.3591903297174956E+20 2.3171948035058614E+20 1.3591903297175121E+20 -3.6080429235033172E+20 -4.7601400557364386E+20 2.3171948035058981E+20 -4.7601400557364163E+20 5.4502828717946962E+20 isc_fc Cu 1 C 140 -1.0511486441409552E+21 4.3446593316635142E+20 7.4181336960725274E+20 4.3446593316636092E+20 -1.1650249049724200E+21 -1.5201415145695622E+21 7.4181336960727423E+20 -1.5201415145695556E+21 1.7259627424949700E+21 isc_fc Cu 1 C 141 -4.8308072543348990E+19 2.0172852843499164E+19 3.4413471339856982E+19 2.0172852843499729E+19 -5.3780770986738835E+19 -7.0620741191941923E+19 3.4413471339857871E+19 -7.0620741191942447E+19 8.0572312400392569E+19 isc_fc Cu 1 C 142 -5.1848192089468207E+19 2.1646435258622202E+19 3.6927980054776537E+19 2.1646435258622521E+19 -5.7716449067195498E+19 -7.5778556341417624E+19 3.6927980054777373E+19 -7.5778556341417427E+19 8.6448091681543766E+19 isc_fc Cu 1 C 143 -1.9986761805800984E+20 8.5437851120821518E+19 1.4546660025761215E+20 8.5437851120823828E+19 -2.2480536778647218E+20 -2.9946454994132985E+20 1.4546660025761083E+20 -2.9946454994132566E+20 3.4536332165001380E+20 isc_fc Cu 1 C 144 -3.9652685105487223E+20 1.6866712104365625E+20 2.8729057494256003E+20 1.6866712104366011E+20 -4.4502951230526659E+20 -5.9103667824161758E+20 2.8729057494256058E+20 -5.9103667824161076E+20 6.8009514652768797E+20 isc_fc Cu 1 C 145 -9.8338709003448386E+19 4.3291942935318405E+19 7.3532464174312030E+19 4.3291942935319904E+19 -1.1206647492495794E+20 -1.5196742558275564E+20 7.3532464174310162E+19 -1.5196742558275001E+20 1.7755213265944750E+20 isc_fc Cu 1 C 146 1.3192119247852520E+21 -5.4530957904350970E+20 -9.3106265188209538E+20 -5.4530957904351783E+20 1.4621827595922920E+21 1.9079781252797248E+21 -9.3106265188212513E+20 1.9079781252797120E+21 -2.1663987694376208E+21 isc_fc Cu 1 C 147 2.9120892543241515E+19 -1.2026275663815186E+19 -2.0535306684987609E+19 -1.2026275663815283E+19 3.2263954838464168E+19 4.2076532241726792E+19 -2.0535306684988625E+19 4.2076532241727529E+19 -4.7754383362181169E+19 isc_fc Cu 1 C 148 -9.7872444868042752E+19 4.1765520590162502E+19 7.1120188117681963E+19 4.1765520590162665E+19 -1.1000020503327207E+20 -1.4637748799221037E+20 7.1120188117682520E+19 -1.4637748799220733E+20 1.6868072038704844E+20 isc_fc Cu 1 C 149 -1.2662284604478130E+20 5.4206890608983073E+19 9.2281596012222071E+19 5.4206890608985235E+19 -1.4251369649024282E+20 -1.9001254604253807E+20 9.2281596012220269E+19 -1.9001254604253305E+20 2.1928026780219772E+20 isc_fc Cu 1 C 150 -5.4416350227482228E+20 2.2525251382086556E+20 3.8455048510852642E+20 2.2525251382086746E+20 -6.0350606077833367E+20 -7.8819295013797573E+20 3.8455048510853874E+20 -7.8819295013797167E+20 8.9554755920643136E+20 isc_fc Cu 1 C 151 9.4715412378180977E+18 -3.9185654709266719E+18 -6.6900708129482824E+18 -3.9185654709268895E+18 1.0501988071066530E+19 1.3711265471473666E+19 -6.6900708129484718E+18 1.3711265471473273E+19 -1.5574799561596346E+19 isc_fc Cu 1 C 152 -7.9821506847993889E+19 3.3570625539226300E+19 5.7234850575413543E+19 3.3570625539226923E+19 -8.9140967161599214E+19 -1.1756745043384212E+20 5.7234850575413993E+19 -1.1756745043384187E+20 1.3458051371499278E+20 isc_fc Cu 1 O 1 1.5914193672803638E+20 -6.5682579890635448E+19 -1.1216115882022574E+20 -6.5682579890636562E+19 1.7627251034840095E+20 2.2979736242959676E+20 -1.1216115882022904E+20 2.2979736242959539E+20 -2.6073167444315206E+20 isc_fc Cu 1 O 2 -9.6681800761912769E+21 3.9962531365553014E+21 6.8232376576489669E+21 3.9962531365553580E+21 -1.0715761185857873E+22 -1.3982414452104358E+22 6.8232376576491620E+21 -1.3982414452104282E+22 1.5875869065920448E+22 isc_fc Cu 1 O 3 -1.1636598561546700E+20 4.9660690114988564E+19 8.4563963433831318E+19 4.9660690114989367E+19 -1.3078923714357369E+20 -1.7404864669234119E+20 8.4563963433831285E+19 -1.7404864669233948E+20 2.0057419476605390E+20 isc_fc Cu 1 O 4 7.3751031716245374E+21 -3.1376786912446639E+21 -5.3443213936921569E+21 -3.1376786912447226E+21 8.2779091619552690E+21 1.0995038258637193E+22 -5.3443213936921474E+21 1.0995038258637073E+22 -1.2652885457009520E+22 isc_fc Cu 1 O 5 -1.5881851869881791E+20 6.5549026331846877E+19 1.1193310964422222E+20 6.5549026331847893E+19 -1.7591419790725549E+20 -2.2933009838104402E+20 1.1193310964422495E+20 -2.2933009838104206E+20 2.6020137782595027E+20 isc_fc Cu 1 O 6 9.6537176658606073E+21 -3.9902615158931131E+21 -6.8130095066972045E+21 -3.9902615158931619E+21 1.0699715786868427E+22 1.3961447921383503E+22 -6.8130095066973827E+21 1.3961447921383417E+22 -1.5852037349825978E+22 isc_fc Cu 1 O 7 1.1639505738472389E+20 -4.9672916733002605E+19 -8.4584808719534031E+19 -4.9672916733003719E+19 1.3082170299947390E+20 1.7409146542093779E+20 -8.4584808719533998E+19 1.7409146542093566E+20 -2.0062320950596259E+20 isc_fc Cu 1 O 8 -7.3665868122335258E+21 3.1340736134888901E+21 5.3381784015445657E+21 3.1340736134889446E+21 -8.2683713665160708E+21 -1.0982408655342781E+22 5.3381784015445489E+21 -1.0982408655342626E+22 1.2638384852443794E+22 isc_fc Cu 1 F 1 -3.5201438819648371E+22 1.4550435999600895E+22 2.4843506326283475E+22 1.4550435999601085E+22 -3.9015923187633499E+22 -5.0910290981720085E+22 2.4843506326284154E+22 -5.0910290981719934E+22 5.7804867569400685E+22 isc_fc Cu 1 F 2 -6.7872078282420692E+22 2.8056180433788967E+22 4.7903094822572187E+22 2.8056180433789366E+22 -7.5228442150558725E+22 -9.8165590298710895E+22 4.7903094822573521E+22 -9.8165590298710493E+22 1.1146242901156595E+23 isc_fc Cu 1 F 3 2.6875962924198483E+22 -1.1432429599978101E+22 -1.9472786351866874E+22 -1.1432429599978313E+22 3.0163906464494054E+22 4.0061148913983149E+22 -1.9472786351866832E+22 4.0061148913982721E+22 -4.6098440788959467E+22 isc_fc Cu 1 F 4 5.2127589053692069E+22 -2.2172228569687755E+22 -3.7766055848252942E+22 -2.2172228569688141E+22 5.8502813278398417E+22 7.7694900089863247E+22 -3.7766055848252883E+22 7.7694900089862459E+22 -8.9400595411174227E+22 isc_fc Cu 1 F 5 3.5204274198022625E+22 -1.4551593814246363E+22 -2.4845485248780152E+22 -1.4551593814246556E+22 3.9019049334780247E+22 5.0914339391492021E+22 -2.4845485248780865E+22 5.0914339391491753E+22 -5.7809437393731598E+22 isc_fc Cu 1 F 6 6.7859291795121683E+22 -2.8050878008189864E+22 -4.7894043922992474E+22 -2.8050878008190237E+22 7.5214250162930863E+22 9.8147034519633480E+22 -4.7894043922993884E+22 9.8147034519633010E+22 -1.1144132781741166E+23 isc_fc Cu 1 F 7 -2.6857387671207220E+22 1.1424581354719598E+22 1.9459410959881338E+22 1.1424581354719795E+22 -3.0143120622500117E+22 -4.0033657014322075E+22 1.9459410959881300E+22 -4.0033657014321563E+22 4.6066903600879645E+22 isc_fc Cu 1 F 8 -5.2124057237966125E+22 2.2170793215885083E+22 3.7763601551204494E+22 2.2170793215885461E+22 -5.8498927230128113E+22 -7.7689882532889391E+22 3.7763601551204402E+22 -7.7689882532888485E+22 8.9394944747986414E+22 isc_fc Cu 1 P 1 -2.1299341096899381E+22 8.8034720298897611E+21 1.5031185614481301E+22 8.8034720298898660E+21 -2.3606717800423778E+22 -3.0802224232941851E+22 1.5031185614481736E+22 -3.0802224232941801E+22 3.4972580354100979E+22 isc_fc Cu 1 P 2 5.0972609651356926E+19 -2.0900760072313631E+19 -3.5710615620710482E+19 -2.0900760072313709E+19 5.6300141543907942E+19 7.3097831489440276E+19 -3.5710615620712448E+19 7.3097831489444708E+19 -8.2677944475063042E+19 isc_fc Cu 1 P 3 1.6014080336532261E+22 -6.8150511424982210E+21 -1.1607607278606622E+22 -6.8150511424983427E+21 1.7976716927043681E+22 2.3881629705463214E+22 -1.1607607278606546E+22 2.3881629705462933E+22 -2.7486186794350750E+22 isc_fc Cu 1 P 4 -4.9061815135929450E+19 2.0921686752018432E+19 3.5628445921680159E+19 2.0921686752019341E+19 -5.5124216381387309E+19 -7.3322516910560674E+19 3.5628445921682125E+19 -7.3322516910560895E+19 8.4467667268002710E+19 isc_fc Cu 1 P 5 2.1319658642094680E+22 -8.8119291033185660E+21 -1.5045616715355642E+22 -8.8119291033187045E+21 2.3629305372593801E+22 3.0831825550354776E+22 -1.5045616715356111E+22 3.0831825550354541E+22 -3.5006301874078561E+22 isc_fc Cu 1 P 6 -5.0887844452724662E+19 2.0864453840774541E+19 3.5648810631220326E+19 2.0864453840774468E+19 -5.6204717050036380E+19 -7.2970563163321180E+19 3.5648810631219507E+19 -7.2970563163319198E+19 8.2531039228996207E+19 isc_fc Cu 1 P 7 -1.6016592573451335E+22 6.8161536315927655E+21 1.1609480359545137E+22 6.8161536315929070E+21 -1.7979575820538673E+22 -2.3885499155244265E+22 1.1609480359545112E+22 -2.3885499155243942E+22 2.7490701525768793E+22 isc_fc Cu 1 P 8 4.9062272919085236E+19 -2.0922275745467466E+19 -3.5629393437857313E+19 -2.0922275745468944E+19 5.5125188222018658E+19 7.3324652416036069E+19 -3.5629393437859115E+19 7.3324652416036471E+19 -8.4470848671959466E+19 isc_fc Cu 1 Cu 1 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 isc_fc Cu 1 Cu 2 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 isc_fc Cu 1 Cu 3 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 isc_fc Cu 1 Cu 4 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 units isc_orbital_p 10^19.T^2.J^-1 units isc_orbital_d 10^19.T^2.J^-1 isc_orbital_p Cu 1 H 1 -4.5434304287333381E-02 1.3273996028132601E-01 -3.0775757104604839E-02 -1.5402345600701892E-02 -2.5706718268295370E-01 5.3516969784621567E-02 1.2419843568681081E-02 8.9823894558340084E-02 -3.5413518199683123E-03 isc_orbital_d Cu 1 H 1 -2.0802465154532907E-03 -9.6693211222303607E-02 4.3476169977012952E-02 -3.0258741851877890E-02 1.3299189156731211E-01 -4.3204883307057393E-02 2.9019860212421211E-02 -6.8225348247088494E-02 -7.0658732797687824E-04 isc_orbital_p Cu 1 H 2 7.0332560962618126E-02 1.0063710282542566E-02 1.9104380792014385E-02 -6.7505124856092448E-03 -2.1332444572281492E-01 2.9823319951869813E-02 -3.9244888236800142E-03 -1.5098796112888753E-02 9.0867509128994717E-02 isc_orbital_d Cu 1 H 2 -7.2610276965249132E-02 -1.6530210348449665E-02 3.7360881126460204E-03 6.7672121633479436E-03 1.3052789909315218E-01 -7.1208367459601758E-03 5.8973102087943111E-03 4.8830324454851217E-03 -8.8015022068962723E-02 isc_orbital_p Cu 1 H 3 1.2822624807322186E-01 1.2998366232375841E-03 7.3916377219646863E-03 3.4552219241119765E-02 -2.2186100082726948E-01 8.4030518975249172E-02 -3.4192539310146049E-02 4.7279641469503794E-02 9.3800336134202009E-02 isc_orbital_d Cu 1 H 3 -4.9409639681719672E-02 3.8971004561091723E-03 6.3979114268883591E-04 -4.9186896336025979E-03 1.6958390024517644E-01 -2.5008686798214379E-02 7.2473240437915150E-03 -2.1210143280838676E-02 -1.8347361574493893E-02 isc_orbital_p Cu 1 H 4 8.9391597866518777E-02 -2.1895301874247115E-02 -4.3375176834099992E-02 -3.9757070678357501E-02 -9.2977439332609269E-02 2.8553883045303644E-03 -6.9424016278332404E-02 -4.2690043712772914E-02 1.2881997746590193E-01 isc_orbital_d Cu 1 H 4 -5.8292391961898594E-02 3.5931141901492082E-02 1.9428624642858328E-02 4.0195475149228232E-03 9.2107590051705795E-02 2.3645076779806743E-03 2.8447770804697597E-02 3.5432411821578608E-02 -6.1986964324700307E-02 isc_orbital_p Cu 1 H 5 -9.8970702577736228E-02 -1.6536205128947865E-01 -6.8795993599126554E-02 -2.5998055712968959E-01 -1.3191186165898716E-01 -8.1167235101088114E-02 -8.9755446813515258E-02 -9.6161951654466074E-02 1.1735703372131961E-01 isc_orbital_d Cu 1 H 5 9.0167319399777429E-02 1.3465354482505820E-01 1.3833001366584535E-02 7.0459907381795139E-02 1.2883147466823880E-01 1.1622654627063951E-02 3.0001905576076154E-02 4.9526342285957814E-02 -5.5719168237542711E-03 isc_orbital_p Cu 1 H 6 5.9736655203714475E-02 -1.3960163458140662E-02 1.3925300867016746E-02 -5.2637283435708573E-02 -8.9384136471216583E-02 1.1267588829599054E-01 7.5720619277144782E-02 6.8783558773772416E-02 8.5467391472622885E-03 isc_orbital_d Cu 1 H 6 -7.4512528027446498E-02 1.8778076586639506E-02 -2.4706355954498903E-02 8.3552528219061496E-03 6.4731585210220835E-02 -8.3312570813372289E-02 -1.6907925727923188E-02 -5.0807071974309684E-02 -7.5958334614202143E-03 isc_orbital_p Cu 1 H 7 8.6257596008124576E-02 6.4734945232573582E-03 -1.5334194383830132E-02 -7.0789675969760340E-03 3.3875277617659856E-02 4.4188153003053891E-02 2.0211868614081346E-02 2.2291245579313116E-02 -8.4572826386146421E-03 isc_orbital_d Cu 1 H 7 -8.7588405349618939E-02 -2.0968489520237022E-03 8.4099491449040366E-03 -5.0059578791238780E-03 -3.3662887355071378E-02 -4.0789547409896182E-02 4.8713550936222037E-03 -3.1893869082810687E-02 1.4990858049930269E-03 isc_orbital_p Cu 1 H 8 6.9669814390060605E-02 4.9501056762084441E-03 -4.5280702684155558E-02 -4.0869377418241868E-03 8.2601098346513996E-02 1.2425122026476953E-02 -1.6678296620905284E-02 1.6400546681770191E-02 -5.2263156054602834E-02 isc_orbital_d Cu 1 H 8 -7.2438535069871995E-02 -7.4783944907505133E-03 3.8893327902192951E-02 -3.6612730004063061E-03 -7.4767055370710919E-02 -6.9138061396879190E-03 2.7542657305438333E-02 -1.9778013082151026E-02 2.5358490140552040E-02 isc_orbital_p Cu 1 H 9 -6.5441407422978598E-03 -1.3680249332052564E-02 -7.5464401532922123E-02 -3.6515421072499034E-02 6.6959067979621614E-03 -6.0294382607350212E-02 -1.9551401634197770E-02 -2.2286848382222925E-02 -1.1667433653689217E-01 isc_orbital_d Cu 1 H 9 -2.0898901314352937E-02 -2.1002271163745537E-03 6.8119624258962855E-02 1.4062825779968978E-02 -3.9806751503361153E-02 4.4199775089468547E-02 4.3205625808564851E-02 2.7424595290050291E-03 6.3346901199366867E-02 isc_orbital_p Cu 1 H 10 -2.7023497959345655E-01 -8.4591964439693454E-02 -1.8565718017363078E-01 -1.0802754437495381E-01 -2.4350570219319084E-01 -1.7367932715812559E-01 -4.0385908945740318E-02 -3.2416377843617554E-02 -6.3311712384723573E-01 isc_orbital_d Cu 1 H 10 1.1080435865248850E-01 -4.4431126599661242E-03 1.3671475100810510E-01 2.8249164634978390E-02 7.4833461076410770E-02 1.1719887090697191E-01 9.7153460484525736E-02 3.2132067123847363E-02 2.9140015329597380E-01 isc_orbital_p Cu 1 H 11 2.1503934743975581E-02 -2.7033933648606612E-02 1.8909317136222126E-02 -1.5275007686340736E-01 -6.5979394273818964E-02 8.2164655755731467E-02 9.1827303201357138E-02 3.9654124698835197E-02 1.1500067108817984E-01 isc_orbital_d Cu 1 H 11 -4.2501844885200854E-02 3.5243353170048550E-02 -2.6667676460793391E-02 6.7370135145392626E-02 7.8382817060928478E-02 -6.0186295549101633E-02 -3.6463789288009453E-02 -3.4564228616722002E-02 -4.0436501282326134E-02 isc_orbital_p Cu 1 H 12 9.6458649000681351E-03 -2.0765836826090803E-02 3.1560578179727780E-02 -6.0721267482668047E-02 5.4104094507041241E-02 2.6630239359031284E-02 7.6679771372008168E-02 4.9998274207381666E-03 1.1147719824901507E-01 isc_orbital_d Cu 1 H 12 -1.9265508652565228E-02 2.6301756245673519E-02 -3.6398920010637499E-02 3.8120944975293079E-02 -2.3191490945985511E-02 -2.4989370872345897E-02 -4.0081580106430204E-02 -1.4378613044529816E-02 -5.8112585897864895E-02 isc_orbital_p Cu 1 H 13 -3.5884675566786560E-02 -7.8924335664305595E-03 4.0820207162143018E-02 -1.3650859517463927E-02 1.0865889460312995E-01 -1.7939190104911181E-03 8.2108479090909445E-02 -1.7431573325515036E-04 9.6525119610695792E-02 isc_orbital_d Cu 1 H 13 1.9157601578832218E-02 1.5470368484222067E-02 -4.3082275525195585E-02 4.0797866131497560E-03 -6.3065619318485519E-02 -4.9667749134687828E-04 -4.1266523188950001E-02 -5.3796622384978173E-03 -4.9130160012292548E-02 isc_orbital_p Cu 1 H 14 -9.5092799875722167E-02 3.2278548669912276E-02 4.2392958466782267E-02 7.7999929411841501E-02 1.0155368867415820E-01 -4.1599297017039835E-02 1.2674326462658389E-01 -3.4226424413076988E-02 1.1277638796835979E-01 isc_orbital_d Cu 1 H 14 6.4415481837948291E-02 -1.1117819636957651E-02 -5.2086111225004603E-02 -4.7564521462490530E-02 -4.3948861405640527E-02 3.0574917059922734E-02 -5.5591802800641320E-02 1.2228170023536235E-02 -3.2290517188143061E-02 isc_orbital_p Cu 1 H 15 -4.1376364364297924E-01 1.2996497027736406E-01 1.4736541733671452E-01 2.4628769029865175E-01 1.5058300804539770E-01 -1.5182592623687718E-01 5.8106406548916223E-01 -1.1464651946683165E-01 5.0465643357324473E-02 isc_orbital_d Cu 1 H 15 2.5673446645918185E-01 -4.2753497520053980E-02 -1.1619286172186219E-01 -1.0212355823474913E-01 6.5655512126818152E-02 9.2961332098865618E-02 -1.5967806582754002E-01 6.2220790370172863E-02 1.2830437035373343E-01 isc_orbital_p Cu 1 H 16 -1.3871458672481907E-01 -9.7883088404811219E-02 5.7652134232512246E-02 1.9503235326681745E-02 7.0224141276538253E-03 3.4790005174836706E-02 9.9441984978731867E-03 1.8646952450665510E-02 5.0341253348759156E-02 isc_orbital_d Cu 1 H 16 1.1835280706887333E-01 4.1211089851357227E-02 -1.3124453099734647E-02 -8.6712044611411779E-05 -3.7815891174679442E-02 -6.0956850774269329E-03 -2.2561742555077011E-02 -1.0502554394329809E-02 -5.7784775063894775E-02 isc_orbital_p Cu 1 H 17 -4.4810108149386532E-02 -5.8615153205158407E-02 -2.8128420562049217E-03 -2.0133606574930612E-02 4.1313975650032683E-02 1.3407870611362917E-02 -3.4315269919150751E-02 -1.3557345147765925E-02 8.3372158266283830E-02 isc_orbital_d Cu 1 H 17 3.8486708085834327E-02 3.3299415408433064E-02 1.9644018130984844E-02 1.4763314513098957E-02 -5.6057720676123989E-02 1.9340385187591935E-03 2.8637952704366178E-02 7.1083956918493677E-03 -7.8259211445755081E-02 isc_orbital_p Cu 1 H 18 1.7091321349496300E-02 -4.8497530249577495E-02 -2.6041123943320935E-02 -3.4485443940378488E-02 1.1634244316389990E-03 -1.0942382784858302E-02 -5.6335161212247582E-02 -3.6588982222313986E-02 5.3572264973397746E-02 isc_orbital_d Cu 1 H 18 -1.8918502534696974E-02 2.5686304970591170E-02 3.2608152015287495E-02 2.7236877918126831E-02 -3.0754551417855193E-02 1.3831317598491041E-02 5.1515541043507550E-02 2.2953620988562622E-02 -5.4414090537457438E-02 isc_orbital_p Cu 1 H 19 4.6526917933676228E-02 -2.7282055746676751E-02 -2.6401429575366119E-03 -3.5109481648111132E-02 -1.1586442848847424E-01 -2.8630068245061355E-02 -4.5856701670130721E-02 -9.3121475038931714E-02 -1.0820424037441722E-02 isc_orbital_d Cu 1 H 19 -4.6771207822402794E-02 8.8236370324301164E-03 2.1535282531256611E-02 3.7493668992119963E-02 4.9048136720332605E-02 3.5475223612050383E-02 5.2681037365023144E-02 4.8673872241325508E-02 -2.5533052331255233E-03 isc_orbital_p Cu 1 H 20 4.9176728223531262E-03 -9.7551460361478645E-02 2.8989647279962304E-02 -8.3790962782401543E-02 -5.5418087515120462E-01 -1.1955239351530397E-01 -5.8109157814651397E-02 -3.2253980482575950E-01 -1.0456607215855510E-01 isc_orbital_d Cu 1 H 20 1.1751782436485400E-02 1.5815244040044720E-02 5.6039043683241332E-03 8.6988128623853397E-02 2.8331325692552439E-01 9.0797088388335376E-02 5.5132162303051666E-02 1.1314035406362984E-01 9.8553741174967652E-02 isc_orbital_p Cu 1 H 21 3.6130991576627225E-03 -6.0659002515665271E-02 1.2863821941278136E-01 -2.0945308185605929E-02 3.5032785584768238E-02 3.6829493611488830E-02 1.2287123327323431E-01 5.1195941782799473E-02 -7.5691166243231772E-02 isc_orbital_d Cu 1 H 21 2.8595125809934265E-02 2.3715338808363275E-02 -6.6325096759629776E-02 4.3119260137083233E-02 -3.0823938064112669E-02 -2.7330619024506717E-02 -9.8744601809955326E-02 -1.7737364311227487E-02 3.2298284838192533E-02 isc_orbital_p Cu 1 H 22 5.5099566219988820E-03 -8.9686474369565210E-03 7.8758381556370355E-02 1.3014721161083723E-02 6.3882875108095080E-02 -7.3375733705705630E-03 6.7498764610019357E-02 5.9986868254697959E-04 1.5002378855443768E-02 isc_orbital_d Cu 1 H 22 5.6362857375965988E-03 -5.9265140021845268E-03 -4.6683528750601437E-02 -3.3633517604548116E-03 -5.6841563980099132E-02 2.7389334958226705E-03 -6.1181167346514458E-02 7.0701188804879233E-03 -2.0775587740611296E-02 isc_orbital_p Cu 1 H 23 -5.8355720356676171E-03 1.5246201079315699E-02 5.7484522410358646E-02 4.2939603274237216E-02 1.8680362899536153E-02 -1.7055264785745237E-02 3.1837896913100253E-02 -1.2132498034602463E-02 6.2944160527568793E-02 isc_orbital_d Cu 1 H 23 5.9997782460849422E-03 -1.9971497850408335E-02 -3.1090594562719221E-02 -3.5053990333597421E-02 -3.1893332981972194E-02 1.6672115325970918E-02 -2.9932227646460703E-02 1.1392188542471191E-02 -5.9655425942935769E-02 isc_orbital_p Cu 1 H 24 -3.2514403254125260E-02 2.0677128373099360E-02 4.1684863133717075E-02 7.3271257041609125E-02 -9.6392969763862399E-02 -1.4423502984989052E-02 -1.5625035567972938E-02 1.7601320899212625E-02 4.1458616486770010E-02 isc_orbital_d Cu 1 H 24 2.0109815226312860E-02 -3.4650013357951676E-02 -9.0876576620908915E-03 -6.9149076137489024E-02 4.2253660933464471E-02 1.3452355769766210E-02 1.4641477973330123E-02 -3.3108111264314559E-03 -5.7470631481884485E-02 isc_orbital_p Cu 1 H 25 -3.3840629138428213E-01 9.1815639510881800E-02 8.1746482960423986E-02 1.8282259706311524E-01 -4.1462951713625990E-01 1.7425398909159864E-02 -1.1201798714572046E-01 7.1064906405519962E-02 -1.3186367952833530E-01 isc_orbital_d Cu 1 H 25 1.9157470340001245E-01 -9.7791357073839028E-02 2.3184730574702689E-02 -1.5212940869091596E-01 1.6432541830004563E-01 6.5258445790280055E-03 9.2442576409401123E-02 -3.2186997506679436E-02 4.1710491522423308E-02 isc_orbital_p Cu 1 H 26 1.8118194301882499E-02 -1.1511395054030678E-01 1.0850207976898944E-01 -5.7555995491786971E-02 -1.0651244468303074E-01 9.6684582686761431E-02 6.4145258843927955E-04 1.9126493074364231E-02 7.8346522669052815E-02 isc_orbital_d Cu 1 H 26 2.2763425871366434E-02 6.6547653460448844E-02 -4.7473958844335140E-02 6.4972986442111996E-02 6.4201305244430046E-02 -3.2461132992628351E-02 -1.2592742998983759E-02 1.6462197118528356E-03 -5.6372768564356746E-02 isc_orbital_p Cu 1 H 27 8.9808249517385003E-02 -3.5252255266130676E-02 6.8331072373387924E-02 -2.3300115798418002E-02 -3.6150033762842287E-02 4.7130446564594634E-02 1.7046683207931072E-02 3.7855459177061485E-02 4.5953069576613263E-02 isc_orbital_d Cu 1 H 27 -5.0294449127763430E-02 2.0972375085020117E-02 -3.8543692290192902E-02 2.4471573058200191E-02 2.6956802438919441E-02 -2.8582433093791725E-02 -2.7926931456104986E-02 -1.6080693058649505E-02 -4.4673597278207688E-02 isc_orbital_p Cu 1 H 28 1.3375172771413005E-01 -8.6858757644158475E-03 2.6561121755379596E-02 4.0387955981366363E-04 2.7834940300079061E-02 4.5775190818519267E-02 6.6910239425753242E-04 6.9335322498225993E-02 1.3552437437621308E-03 isc_orbital_d Cu 1 H 28 -8.2766031149481029E-02 2.3531183694791291E-03 -1.2287532992993865E-02 8.5099812738491896E-03 -6.2346504264639861E-03 -2.6146522725623355E-02 -2.1959091091053321E-02 -3.5778769150946223E-02 -5.6470873706715840E-03 isc_orbital_p Cu 1 H 29 1.4391016015221111E-01 2.0610566544562545E-02 -3.8809733568786010E-02 2.1573399384017311E-02 8.0690121482765581E-02 4.0862680491561235E-02 -5.6223538966954763E-02 1.1998036458252431E-01 -9.3070497299928001E-02 isc_orbital_d Cu 1 H 29 -6.7572016831803125E-02 -1.6390194369748440E-02 3.3141846560838212E-02 -2.0414946466498366E-03 -1.7948636342017044E-02 -2.1397382236491163E-02 3.6431064450870589E-03 -5.4653833212019394E-02 6.7292793912520632E-02 isc_orbital_p Cu 1 H 30 2.5183329990838965E-01 -1.3319688976193844E-02 -3.5833488351244792E-03 1.0359288643580607E-01 1.4634746765741477E-01 9.3825934782792164E-02 -1.4417197043103655E-01 3.6718561643149084E-01 -5.7847014338076985E-01 isc_orbital_d Cu 1 H 30 -8.2131076884649056E-03 -1.4502288416675580E-02 3.1926415043471136E-02 -1.1108683924355390E-02 6.3931409768381312E-02 -1.6623606601542107E-02 9.9846462364262187E-03 -1.0106769059548977E-01 3.2340005000054578E-01 isc_orbital_p Cu 1 H 31 5.9882567032583073E-02 -3.3238474031201345E-03 -3.4446926613644620E-03 -1.0270474617831121E-03 7.8455207673087571E-02 6.1639439887808799E-03 -1.0859928279866949E-02 1.4705655399587814E-02 1.6397556953234608E-03 isc_orbital_d Cu 1 H 31 -4.1549590697090834E-02 -3.1176126285135697E-04 4.8891844773757643E-03 4.5637847342787916E-04 -5.6687189142336322E-02 -3.2706704326083366E-03 1.6312919734244769E-03 -4.7238508179120349E-03 -4.2347047259049878E-03 isc_orbital_p Cu 1 H 32 7.3024306785401810E-02 -2.2151829325911952E-03 -2.2433899591268472E-02 -1.1110546278374613E-03 8.2403051955712833E-02 -9.9842578202317157E-03 -2.2737341475015681E-02 1.5590016618644034E-02 -3.9195871319356576E-02 isc_orbital_d Cu 1 H 32 -4.7628035005677485E-02 -3.2611192142612542E-04 2.1541383231606218E-02 -7.6468566903891279E-04 -5.2556322568791128E-02 7.1783517114068210E-03 2.2457725816714363E-03 -1.0884296698112739E-03 2.5337031284335586E-02 isc_orbital_p Cu 1 H 33 5.7794140997707945E-02 -4.0533715871092484E-03 3.0276939064556578E-02 7.7876393534582079E-03 4.4205121884088344E-02 -3.6816622954008067E-02 -4.5731060747942868E-04 1.3856344752211468E-02 -8.3892132493245605E-02 isc_orbital_d Cu 1 H 33 -2.2440603024119921E-02 -2.4889161132595726E-03 -1.6174608050113243E-02 -7.0567201198691891E-03 -1.5396334388079490E-02 2.3922074193323085E-02 -1.8452600992222429E-02 3.9007231992136209E-03 5.0046169541620202E-02 isc_orbital_p Cu 1 H 34 3.2163616392793880E-02 -1.7055587783184622E-02 7.3569957510629294E-02 7.7137518650103164E-03 4.2688951089586001E-02 -6.2541768571105208E-03 3.5071703347334830E-02 2.6176805504910708E-02 -4.6678300995100883E-02 isc_orbital_d Cu 1 H 34 -5.2112831882365181E-03 4.9465091582226988E-03 -4.9165148795736906E-02 -1.1120866220705259E-03 -2.3037480120333288E-02 3.8730256561180666E-03 -3.6491953974303284E-02 -5.4653769185894624E-03 2.4792262192914548E-02 isc_orbital_p Cu 1 H 35 6.3333655766791688E-02 -1.3011293675295696E-02 5.2770054258350144E-02 -2.4986919097048127E-03 6.2056484509295330E-02 1.7474776915041644E-02 3.9932308033667603E-02 2.1411715439202901E-02 -2.9644813437571830E-03 isc_orbital_d Cu 1 H 35 -4.0936649373694949E-02 6.6313638782829649E-03 -3.8626750239843556E-02 7.1228199846897740E-03 -4.2302079248564183E-02 -1.3250952747442387E-02 -3.6370235833257228E-02 -7.1525942406077377E-03 -1.0604369483584735E-04 isc_orbital_p Cu 1 H 36 1.6545946809401278E-02 -1.1768760785695303E-03 9.8245871586843947E-03 -6.9285811499881092E-03 5.9607974059367484E-02 6.6691557568354376E-03 2.4172482658185494E-02 -5.1934134401648911E-04 2.5666722071544325E-02 isc_orbital_d Cu 1 H 36 -1.3030896706197812E-02 -1.0745716599737563E-05 -7.6511965041587042E-03 7.4267183312327015E-03 -4.1782958270316181E-02 -4.3657527901111593E-03 -1.4822293425003104E-02 1.1154242907326951E-03 -1.2383057537372096E-02 isc_orbital_p Cu 1 H 37 -2.0430013665073719E-02 -4.9213585789067800E-03 3.1448472056079908E-03 -7.6938153171916919E-03 5.3128220213300076E-02 6.5260478085868391E-03 -9.2464890504809320E-03 -3.4209893809360745E-03 6.1333235421928152E-02 isc_orbital_d Cu 1 H 37 1.5505972240008882E-02 1.0158816253178426E-03 -2.0859939892934630E-04 8.0094340247082608E-03 -4.2489669819738153E-02 -1.4904611462709563E-03 1.2785784382209248E-02 1.0399833649446767E-03 -4.1960542000752228E-02 isc_orbital_p Cu 1 H 38 -8.0869150072983790E-03 -1.3328408703403878E-02 2.6634422466568232E-03 -3.7324693981660422E-03 3.9840143023208860E-02 6.8429413320873055E-03 -2.7043838907730742E-02 -2.5043076966168960E-03 7.9327295798124572E-02 isc_orbital_d Cu 1 H 38 4.4547551188834052E-03 5.5401110088378657E-03 5.3486329615002083E-03 2.4879626241187183E-03 -4.6425681050630670E-02 1.1202017042668501E-03 3.0099660723760628E-02 1.5157843726591876E-03 -7.0563028954890666E-02 isc_orbital_p Cu 1 H 39 1.8611561544231669E-02 -5.4151900055561496E-03 -2.5861658406775160E-03 4.9247186734049583E-03 4.6065851961631980E-02 4.7432273549845045E-03 -1.8733714110407956E-02 1.5981746280051871E-03 6.3838183257991982E-02 isc_orbital_d Cu 1 H 39 -1.8712188405765443E-02 -4.7278037808400807E-04 7.3922796982912667E-03 -7.8029389815287798E-03 -4.4164823170980354E-02 7.4337390271624418E-04 1.8672395138324874E-02 -1.2046346225515446E-03 -5.4453211357706185E-02 isc_orbital_p Cu 1 H 40 5.6592008650830056E-02 -3.4007111993117427E-03 1.3060459635920124E-03 3.0422703068413996E-03 6.6052258560162752E-02 -1.2264531390491656E-03 4.9412110219233148E-03 2.2435427682180615E-03 3.4803137710422434E-02 isc_orbital_d Cu 1 H 40 -4.5790337665053589E-02 5.3476572135336179E-04 1.0073717582360202E-03 -4.7670701046516528E-03 -5.1275395892249845E-02 3.1563253322200442E-03 -5.5313917714805479E-03 1.0402974137838459E-03 -2.8911314113289996E-02 isc_orbital_p Cu 1 H 41 3.0455372459965692E-02 4.3016437586608346E-03 3.5852386441864559E-02 -5.0872811641982634E-03 6.9236673948243191E-02 9.1728943155246993E-03 5.4673943320998772E-02 -5.4240333032674556E-04 1.3625949781297388E-02 isc_orbital_d Cu 1 H 41 -2.4573372391007299E-02 -3.6855429376129699E-03 -3.0842647485352957E-02 7.4539762694620058E-03 -4.8351878273933079E-02 -8.4660785863713891E-03 -3.4806454380078726E-02 9.9903901844821232E-04 -1.8343692550114058E-03 isc_orbital_p Cu 1 H 42 5.2977427768122649E-03 9.4384656275991949E-03 2.7151175609906545E-02 4.2240788190673435E-03 3.2912117090205695E-02 7.7831504286524273E-04 8.5169615032414631E-02 -2.0707476872963603E-02 -1.1239951690069163E-02 isc_orbital_d Cu 1 H 42 -9.6547557129248399E-03 -4.7158694796895972E-03 -2.6621912367695774E-02 2.9971849686347826E-03 -1.8208475529988763E-02 -4.8522586161478245E-03 -3.9858848039367713E-02 8.1373054449981781E-03 2.5562211530119457E-02 isc_orbital_p Cu 1 H 43 4.0517240548982494E-02 4.5621792428574481E-03 1.3076579239510845E-02 1.0631105611271808E-02 6.6616673598943882E-04 -1.6099731006601913E-02 6.8249135392535923E-02 -2.4870454760069577E-02 1.2594649032231292E-02 isc_orbital_d Cu 1 H 43 -4.0424709719821900E-02 -1.0173495453930525E-04 -1.3886409149173081E-02 -6.2815829928426197E-03 7.7950998825889459E-04 1.3530716042732411E-02 -2.9825520196458056E-02 9.6999754383257936E-03 4.0923785186176547E-03 isc_orbital_p Cu 1 H 44 4.8652803064452417E-02 3.1505978670007878E-03 2.0340589652410378E-02 7.9780039656907455E-04 3.6017383439056097E-02 -7.2974780631354791E-03 6.2084861582472915E-02 -9.3461031003421911E-04 2.5197594752458825E-02 isc_orbital_d Cu 1 H 44 -4.5498005883322840E-02 -1.0889001010288303E-03 -1.9368060558246324E-02 -4.1445225989686354E-03 -2.3686463532145201E-02 6.4297990037739299E-03 -3.4073686192440333E-02 -2.0323683779659690E-03 -8.9003787345203599E-03 isc_orbital_p Cu 1 H 45 6.6211714150766682E-02 1.0090625848568130E-06 3.2695209851687272E-02 5.5641036110530484E-03 6.7247918519122568E-02 -9.2527607352715213E-03 4.8581682496639314E-02 4.0343798832269027E-04 3.0919706874260627E-02 isc_orbital_d Cu 1 H 45 -5.4641414183825662E-02 -6.2667151654424518E-04 -2.6458809714410239E-02 -6.1847145004775110E-03 -4.9265387234911022E-02 8.2582456090742745E-03 -3.4975745637793536E-02 1.5875879401450208E-03 -1.9950233200237186E-02 isc_orbital_p Cu 1 H 46 7.5434120915250272E-02 -4.6814089290812752E-03 -4.3450968878069131E-02 -1.0816603423042618E-02 6.8402129978797147E-02 -8.2600586185555200E-03 -4.2143178753542940E-02 8.4335012979530732E-03 2.3226587233965142E-02 isc_orbital_d Cu 1 H 46 -5.6778701443255579E-02 5.7094744213070656E-03 3.3233488670483709E-02 4.3235460197276537E-03 -4.3539706890041788E-02 7.0656399788420060E-03 2.2256930913577916E-02 -1.1469272269823572E-03 -1.8533734224216253E-02 isc_orbital_p Cu 1 H 47 6.1542331301859342E-02 -5.1466062652353699E-03 -2.6312689979997854E-02 -6.4328634406900006E-03 5.8898025778819578E-02 5.0681902022173767E-03 -2.8673686413769849E-02 9.5716512972857468E-03 -1.7914574723485053E-03 isc_orbital_d Cu 1 H 47 -5.5440863905036664E-02 2.1156376508525191E-03 2.1173657655944506E-02 -1.5528620110083773E-03 -4.8656000826303607E-02 -4.5394427824916473E-03 2.6203820647359568E-02 -5.4150611725752871E-03 -4.0912357566307376E-03 isc_orbital_p Cu 1 H 48 1.3001799201063374E-02 -2.5326774814974592E-03 -3.1868850505843448E-02 -8.6448335535365579E-03 3.0910728731374446E-02 3.0350418890318842E-03 -3.5638119226637809E-02 9.6087603322844231E-03 -1.8099249059087441E-02 isc_orbital_d Cu 1 H 48 -1.8967815531454622E-02 -5.0889889749685269E-03 3.2256561929219753E-02 -2.0641536174557922E-03 -3.5700441214671350E-02 -3.3919544043812486E-04 3.3834444386504868E-02 -5.8498028102804472E-03 1.7874210948696160E-03 isc_orbital_p Cu 1 H 49 2.4696714431130348E-02 -2.6449123168111131E-03 -1.3768368103104365E-02 5.3920002970727981E-04 5.8755284761457305E-02 9.5456424973806549E-04 -2.5021414827426165E-02 5.1663575949304598E-03 1.4062073618439466E-02 isc_orbital_d Cu 1 H 49 -2.1156723884925694E-02 -2.3412415904320548E-03 1.5517829487027962E-02 -5.0288014484817095E-03 -4.9298006060358161E-02 1.1324258332830821E-03 2.0575288541829873E-02 -1.3029053266805913E-03 -1.6378261778451048E-02 isc_orbital_p Cu 1 H 50 6.3545217414513161E-02 -1.1256610525116782E-03 -2.1556585438100235E-03 -3.4699859552448590E-03 6.6094980066377193E-02 -6.8877091124153547E-04 -1.1886890647218754E-03 2.0510593379370625E-03 -3.6492658905970276E-03 isc_orbital_d Cu 1 H 50 -4.6846751497061398E-02 -1.1504074720873729E-03 4.4833139374102875E-03 -2.2618006875459791E-04 -4.6363763132136880E-02 -1.0055149888406948E-04 -5.1152180163403444E-03 3.9195746908982816E-03 7.8040271383517091E-04 isc_orbital_p Cu 1 H 51 6.5365758849447925E-02 -2.4535631138537370E-03 -4.1708552386369842E-02 -1.3192041377655490E-02 -6.4635030146648292E-04 -2.0690617295437605E-03 -6.8802716267798464E-02 5.7214181285985049E-03 2.4310640421482677E-02 isc_orbital_d Cu 1 H 51 -3.1653504631839857E-02 8.6447908772833409E-03 2.5883740699639529E-02 -1.4922177963234155E-03 3.0381282851657570E-02 8.5857881721697403E-04 2.3733276872480703E-02 3.5739242228030525E-03 -5.8036979853261861E-03 isc_orbital_p Cu 1 H 52 5.3798290964675748E-02 3.4409520278662668E-02 -6.3485556121199174E-02 1.7442550246479352E-02 3.8905129041197084E-02 3.4377172247196171E-02 -7.9304508025044254E-02 1.9400950356197183E-02 9.4756272066097172E-02 isc_orbital_d Cu 1 H 52 -2.4894244997935976E-02 -1.7095131679606742E-02 3.6485617518213727E-02 -1.4903653459593538E-02 4.2357746714083450E-03 -1.2066887956287979E-02 3.2966808621439164E-02 -3.1986142048575400E-03 -4.4161666031202432E-02 isc_orbital_p Cu 1 H 53 3.8426546337283263E-02 3.2820238606115888E-02 -7.3734873935769232E-02 7.1376781903232239E-03 9.4135265859283737E-02 8.5079079497527733E-03 -8.9297707244370111E-02 3.5455615512204608E-02 3.4086657472789356E-02 isc_orbital_d Cu 1 H 53 -1.0146119412856947E-02 -1.7642973066927244E-02 4.6432587886087152E-02 7.0940988676288928E-04 -3.7616441056376175E-02 2.2116714035581575E-03 4.1158753148060265E-02 -1.3697269897236155E-02 -7.2926702699374216E-03 isc_orbital_p Cu 1 H 54 7.4376569228264897E-02 6.0211795596086240E-03 -4.1198780272968610E-02 -1.1602310287446491E-03 9.4733769598997417E-02 -3.3969847294916494E-03 -6.4858527310899139E-02 3.2020591843783343E-02 -1.7362113387974679E-02 isc_orbital_d Cu 1 H 54 -4.6085823340386502E-02 -2.8183104174009247E-03 2.9387268876696904E-02 2.4419702800461034E-03 -5.5055833921677358E-02 6.9636604440333283E-03 3.2603294694951712E-02 -1.3101490806815776E-02 1.6868008131229427E-02 isc_orbital_p Cu 1 H 55 9.5131534123489708E-02 -6.7037734594482942E-03 -9.1311004655827734E-03 2.6344170921661675E-04 7.8585673725229829E-02 3.8754864803250614E-03 -3.2692032164735499E-02 2.9269067009021855E-02 -6.9297222429905061E-04 isc_orbital_d Cu 1 H 55 -6.7719278393931617E-02 5.4820944525757588E-03 7.0396430501815498E-03 2.0479985807405111E-04 -5.1859452857936590E-02 3.0913888179339192E-04 1.2635164361443145E-02 -1.3959600695422871E-02 3.5648507838768824E-04 isc_orbital_p Cu 1 H 56 9.1503199276035702E-02 -1.2090561891045164E-02 -5.6005131159459903E-02 -1.5671566083352059E-02 9.4273541854899293E-02 -2.1554046184165693E-02 -7.3207865098459293E-02 -1.1253175757612555E-02 -4.6926745166697786E-02 isc_orbital_d Cu 1 H 56 -5.5047074021340882E-02 1.3175313891481482E-02 4.1509125789567093E-02 3.8918955333536302E-03 -4.8107949556016674E-02 6.7306675702879246E-03 2.8080130651602097E-02 1.9710375492819003E-02 3.2879830838608994E-02 isc_orbital_p Cu 1 H 57 7.1144858274501274E-02 -4.2869851044163472E-03 -1.3028151738329974E-01 -2.7606641880102607E-02 1.3532262115409252E-01 -2.2549410791524262E-02 -2.0487038111546299E-01 1.4832204651583540E-02 -1.9150215100024198E-01 isc_orbital_d Cu 1 H 57 5.7102399382261164E-03 1.6872663037373774E-02 8.0927462219277504E-02 3.4424982412679952E-03 -1.1830650591791466E-02 -1.9535792485838366E-02 6.3876479423181060E-02 7.2929806318034760E-03 1.2242202864903504E-01 isc_orbital_p Cu 1 H 58 -1.9627357107018815E-02 4.8386426267506742E-02 1.1595348057390123E-01 -7.2292167610866515E-02 -2.0074835997603110E-01 -4.4862170148713065E-01 -1.5866869814291948E-01 -2.1942425634543075E-01 -8.0795150248041048E-01 isc_orbital_d Cu 1 H 58 8.4300992555843751E-02 -1.2572642099031542E-02 -3.6887748241542624E-02 -1.8634581586003934E-04 1.8376289178031083E-01 1.2892495907101614E-01 -9.4487744634366832E-03 1.1082378618581014E-01 3.4149310077627415E-01 isc_orbital_p Cu 1 H 59 1.1820081541465959E-03 6.3358482152180498E-02 1.1216145081664208E-01 1.9149538914261799E-02 -1.7543980853333585E-01 -1.1845169070158849E-01 1.1450024673263672E-02 -4.3691371023266055E-02 -7.4559617570474301E-02 isc_orbital_d Cu 1 H 59 1.7736110831065400E-02 -5.7640565186845592E-02 -5.8179221459903868E-02 -3.7576003226514568E-02 1.1533311772922467E-01 6.0156210210845849E-02 -2.0616013119780438E-02 2.2519789663543777E-02 2.2627940965976399E-02 isc_orbital_p Cu 1 H 60 1.0088816243141155E-01 1.5805904699652921E-02 4.6075161563649422E-02 1.0537785821424905E-03 -2.3164018657788568E-02 -3.7521670574351088E-02 -5.9585079798359954E-03 3.7903812644941593E-04 6.6806447620775603E-03 isc_orbital_d Cu 1 H 60 -6.2470276835749593E-02 -1.8035172844099182E-02 -2.8554186352405187E-02 -6.3034921993774381E-03 2.6513307328403925E-02 2.8912660325181153E-02 -1.4284783928761322E-02 1.0390979151288197E-02 -1.5933543658986409E-02 isc_orbital_p Cu 1 H 61 6.1355229082496653E-02 2.7896666841627730E-03 1.4677051971812804E-02 -2.2288439943631416E-03 3.3164929015143965E-02 -1.9654859168970929E-03 3.8531175523957156E-02 -9.7833605484348111E-03 1.6494909234865216E-02 isc_orbital_d Cu 1 H 61 -6.1178446968620182E-02 -2.5686515146285745E-03 -1.4878659554150533E-02 -8.5789206952186224E-05 -2.8438124811339567E-02 2.6193919315333197E-03 -1.6394141243430246E-02 3.5554644829853951E-03 -1.2847395159010663E-02 isc_orbital_p Cu 1 H 62 5.4897434616323765E-02 -3.0802258470575628E-03 6.3973914494682592E-03 -5.8468808576709616E-03 5.6116720583238203E-02 4.7492716936208892E-03 3.2647427449715993E-02 4.0275671977055595E-03 1.0725274403675671E-02 isc_orbital_d Cu 1 H 62 -5.0495549552774723E-02 1.8575468894102940E-03 -6.6784614940606944E-03 2.3376398427790829E-03 -4.3992852157387193E-02 -4.3342397764430090E-03 -1.7947121026209788E-02 -4.0414736254534758E-03 -4.0964342460341604E-03 isc_orbital_p Cu 1 H 63 3.7995680570072701E-02 -3.7325575422160923E-04 -1.7117315171105658E-02 -8.2176606246024114E-03 7.2997633912926754E-02 1.5884760035684631E-03 -1.1984204116932762E-02 3.0233015464482186E-03 3.1697788876805653E-02 isc_orbital_d Cu 1 H 63 -3.0499603130713142E-02 8.8255582097088495E-04 9.4541885986523973E-03 4.1031205258130719E-03 -5.0483846592994999E-02 -1.4965304866504797E-03 9.3213003242222144E-03 -1.6781290818961001E-03 -1.9547057084979357E-02 isc_orbital_p Cu 1 H 64 4.9757088519070160E-02 2.8707645681848282E-03 -3.5383972512635399E-02 -1.1801422203484832E-02 7.5011378485939584E-02 -4.1505550828438596E-03 -4.6300603058381989E-02 3.1381619145026767E-03 4.7655276180958092E-02 isc_orbital_d Cu 1 H 64 -3.7675039345094946E-02 2.4470460403006144E-03 2.4329761174752895E-02 4.9735908070842588E-03 -5.1701560821080073E-02 3.6703069512948080E-03 3.1085708927410333E-02 1.7749129435844255E-03 -3.4999266756395288E-02 isc_orbital_p Cu 1 H 65 6.7349851606549882E-02 3.3674874600636913E-03 -3.3872859323184769E-02 -1.2303298794725664E-03 7.8498804384076595E-02 4.9006745560622881E-04 -3.7287363894315168E-02 4.3795211809653850E-03 3.5215892257861446E-02 isc_orbital_d Cu 1 H 65 -5.2895665469391444E-02 -1.4581172070209617E-03 2.3459904706960338E-02 -1.8311358797534975E-03 -5.4798138984756647E-02 2.0571473072691130E-03 2.4411424705163901E-02 -3.5184761353232382E-04 -2.4504997164588701E-02 isc_orbital_p Cu 1 H 66 7.3477742218169592E-02 -1.1541537876137143E-02 -2.2711296829338690E-02 -8.1913101931986466E-03 -2.6821684891571593E-02 -1.7726034152645564E-02 2.3588616711322952E-02 -2.2790142457027263E-02 1.9146081398690212E-02 isc_orbital_d Cu 1 H 66 -7.6799855111861562E-02 9.2968667620693026E-03 2.0585194466065392E-02 2.5103131075214333E-03 6.2628271471085453E-03 1.9459155208782566E-02 3.2741322162506289E-03 7.9814706200511450E-03 -2.2223331046035986E-02 isc_orbital_p Cu 1 H 67 6.6231587132319400E-02 3.8416495598105445E-04 2.7688703120779500E-04 5.1299372149533357E-03 -1.6355502448870343E-01 -1.2521888188905442E-02 4.9407510903937350E-02 -1.7244508064430519E-02 7.0264774109916717E-02 isc_orbital_d Cu 1 H 67 -6.3416319912827965E-02 4.4983352957537097E-03 1.0972890565749754E-03 -3.8012738587355588E-03 1.0413852411277078E-01 2.2141216371391013E-02 -7.5162148205111202E-03 -1.2796230437406523E-02 -4.1679619653903828E-02 isc_orbital_p Cu 1 H 68 -2.4543413144660301E-02 9.0747561365441987E-02 5.2293254979271259E-02 1.4930604892956084E-01 -2.2649876935759897E-01 -7.5439490799127887E-02 1.4721364429206693E-01 -1.5751152591659059E-01 5.8142499475775898E-02 isc_orbital_d Cu 1 H 68 2.8655341475150642E-02 -4.8899775871332658E-02 -4.3501696003573974E-02 -4.9250153534355419E-02 1.4990158487424532E-01 4.9910795366851515E-02 -4.4884047935869295E-02 4.4819408361743619E-02 1.4943485737678999E-02 isc_orbital_p Cu 1 H 69 -6.9941820533941448E-02 3.2883986144189130E-02 7.7278535211618135E-02 4.0042244330251837E-02 -1.6510244241622056E-02 -3.4793485997928884E-02 2.1070771009589467E-01 -8.8333593413982572E-02 -1.4486096992397970E-01 isc_orbital_d Cu 1 H 69 4.3545065861429554E-02 -2.2585683232373189E-02 -7.1553801589158930E-02 -5.1192257158558579E-03 2.2573720834983706E-02 1.8494892670976464E-04 -6.5441017534701315E-02 3.0902215027231575E-02 1.1712215553005011E-01 isc_orbital_p Cu 1 H 70 3.8889379749601771E-02 -9.4250670662432445E-04 8.8148028335580161E-03 -5.0943939633219101E-04 4.6339644486361471E-02 2.5742356573396304E-03 6.9915689054074678E-02 -3.7815549585841157E-02 -7.9134079428890586E-02 isc_orbital_d Cu 1 H 70 -4.4837164751960208E-02 -2.3652532992056814E-03 -1.1924088526738607E-02 1.0304953576472406E-03 -4.5256629747278031E-02 -9.9839463123212718E-03 -2.1655482228216404E-02 1.8784098879014319E-02 6.1659303512752908E-02 isc_orbital_p Cu 1 H 71 6.4698726665742778E-02 -3.0370145418291373E-03 -2.3755732929241540E-02 -1.4821184093285859E-02 2.6699040968746184E-02 -1.3339910528699392E-02 -1.6388914125288003E-02 -4.8448756469340187E-03 1.5471347477132824E-02 isc_orbital_d Cu 1 H 71 -6.3873187025595066E-02 -8.5006157385646131E-04 2.1491537008141635E-02 7.7598141668534107E-03 -2.8224723180066771E-02 1.4527783767947248E-02 2.0336312959106522E-02 2.0691871986173276E-03 -2.1652020097027519E-02 isc_orbital_p Cu 1 H 72 4.7868533915038564E-02 -1.2667972018273879E-02 -2.7035511503203512E-02 -1.1373008326830542E-02 3.9188927081642226E-02 -5.5024934959749605E-03 -2.5299611780480180E-02 -1.5162985196509813E-04 3.3792145682245305E-02 isc_orbital_d Cu 1 H 72 -4.4864305805257396E-02 8.5689742430812271E-03 3.0160174795329193E-02 5.9241883627059039E-03 -4.6099946510472771E-02 8.6650044723462927E-03 2.5297198249194477E-02 1.1377085943410782E-03 -4.0190046451981501E-02 isc_orbital_p Cu 1 H 73 2.8724555120313987E-02 -1.4888053348661010E-02 -2.2481768133265842E-02 -7.7017901681963310E-03 5.0982600554505750E-02 3.5280028541346798E-03 -2.5531529165374395E-02 -1.0361171436039092E-03 2.0385829096601027E-02 isc_orbital_d Cu 1 H 73 -2.3666897850990944E-02 7.0799735296542717E-03 2.3559122062111758E-02 3.6505543374847310E-03 -4.6648520017724765E-02 9.8179204773889725E-04 2.0168896028844939E-02 2.0074186040949238E-03 -2.1503481131306339E-02 isc_orbital_p Cu 1 H 74 2.7513903370564016E-02 -1.1145233101215230E-02 -3.7420135901847909E-02 -2.2272038492730378E-03 5.9913909637856672E-02 1.1829421354697079E-02 -3.6609018974463156E-02 1.1571188259604133E-03 -1.1462404122325008E-02 isc_orbital_d Cu 1 H 74 -2.6139509844309711E-02 3.8711029550164925E-03 3.8084985930269620E-02 -2.2090434363033328E-03 -5.9099921762112199E-02 -7.6218406990994966E-03 3.1697967395907634E-02 1.1678634756929198E-03 -3.9071858437034488E-03 isc_orbital_p Cu 1 H 75 4.4488238061328900E-02 -4.0278404169979878E-03 -2.9751346677544407E-02 1.0067104206617705E-03 6.3532912197071773E-02 1.3420458724793621E-02 -2.7651932383195740E-02 -5.5608166597208141E-03 -3.5315612173204072E-02 isc_orbital_d Cu 1 H 75 -4.1978161860298263E-02 -6.4224361753968207E-04 2.4188165592379022E-02 -5.8539701978536050E-03 -5.5569909468228949E-02 -1.2443802434335250E-02 2.7866736135949415E-02 3.5093103278044861E-03 2.3072667620231829E-02 isc_orbital_p Cu 1 H 76 4.2668698468407394E-02 -5.1303507533597553E-03 3.4350640467523626E-02 7.1456177693156577E-05 6.2275265911011055E-02 1.0056092176344096E-03 5.2021883193658691E-02 7.6773556283363867E-03 -1.1417755148653768E-02 isc_orbital_d Cu 1 H 76 -3.2238156217498239E-02 6.4499834253948162E-04 -2.4901969493266979E-02 1.6089970385960281E-03 -4.4711549185945054E-02 -1.0293596979211116E-03 -3.8282182981364508E-02 -2.0877549980847614E-03 1.0618994685411970E-02 isc_orbital_p Cu 1 H 77 4.3241819081353210E-02 -4.2159417806705672E-03 4.7864967110122697E-02 -9.0877616018744727E-05 7.9740317067707345E-02 -1.9920438421959087E-03 6.0200736493154425E-02 5.1962138973345945E-03 8.0130447364775894E-03 isc_orbital_d Cu 1 H 77 -3.4751059854933569E-02 2.2887848424426645E-03 -4.0579934181864855E-02 -5.1580074412015586E-04 -5.8720222479140799E-02 4.5502495990666159E-04 -4.1088049683552869E-02 -1.8187951931797519E-03 -1.9438168534534615E-03 isc_orbital_p Cu 1 H 78 1.2491462942452732E-02 -7.2158254510620665E-03 4.2891617515638053E-02 -1.9843718748466715E-02 5.2722616561163123E-02 1.5332732344854959E-02 7.9122001786671795E-02 6.5771539493337840E-03 2.6116085037326559E-02 isc_orbital_d Cu 1 H 78 -1.6436894549440587E-02 9.1215413103619553E-03 -4.2000682836555829E-02 1.1501146925264634E-02 -3.0002681120541198E-02 -1.5148713241789798E-02 -3.9947536918825459E-02 -6.9048813631822194E-03 -5.8806293660672573E-03 isc_orbital_p Cu 1 H 79 1.8299372587556834E-02 -4.6782272047959129E-03 1.4914710196806690E-02 -2.7285249179092360E-02 1.2426726668985595E-02 2.7571884842097376E-02 8.8422086739634143E-02 2.1241319439540170E-02 -3.4791021618517312E-02 isc_orbital_d Cu 1 H 79 -2.7742643541406032E-02 5.9500850579046211E-03 -1.9572871152768290E-02 1.1010787986523480E-02 -1.3943814448527975E-03 -2.7914496641079780E-02 -3.2462019934087011E-02 -1.8419456215963727E-02 3.4584402766625291E-02 isc_orbital_p Cu 1 H 80 4.6969727105915404E-02 6.3025131529806345E-04 -1.8815453142532520E-02 -5.3813183004008417E-03 5.5771633739391334E-02 4.0642326415240762E-04 4.5795043563575014E-02 6.0499034478815276E-03 -3.7984860181516693E-02 isc_orbital_d Cu 1 H 80 -4.8238603086638812E-02 -1.6334239970647792E-03 1.2264191924031977E-02 -1.1322990362601958E-03 -4.5374584572255898E-02 -2.9719431960728649E-03 -1.5885539016202661E-02 -8.3781545324418151E-03 3.1733806861381296E-02 isc_orbital_p Cu 1 H 81 -2.0629295505046039E-03 -1.3763750300944629E-02 3.8320041303665481E-02 1.2414758911124727E-02 4.7556674420720736E-02 -2.5956231350274584E-03 1.6314086684698251E-02 8.1525953071977467E-03 2.0997630509730282E-02 isc_orbital_d Cu 1 H 81 1.0178234310661035E-02 4.2994418359219820E-03 -2.3788658052987591E-02 -6.5402851325430710E-03 -3.5999649254159737E-02 5.4701600641542166E-03 -1.5743585626437247E-02 -1.3479920182185880E-03 -1.6862156846480136E-02 isc_orbital_p Cu 1 H 82 2.5405476959725198E-03 -3.1675980131087918E-02 5.6209406543361318E-02 -3.0906639880028575E-03 6.5152714009678531E-03 1.8662853684981433E-02 2.3002578540752140E-02 2.5681262783650311E-02 2.6384293296564019E-03 isc_orbital_d Cu 1 H 82 1.5097634128710246E-02 1.3261357744590623E-02 -2.8837421989735580E-02 1.1155310616633300E-02 -3.3517017991441141E-03 -7.1003366423942208E-03 -2.3932672130848487E-02 -7.1104248918020295E-03 -6.4082404643325064E-03 isc_orbital_p Cu 1 H 83 5.3021808794953579E-02 -8.4719797130461474E-03 3.9033518829274569E-02 -8.9814803167131557E-03 1.5808263250886204E-02 1.6744155461377294E-02 2.9225759233295810E-02 2.1475277729407605E-02 1.9131914824669114E-02 isc_orbital_d Cu 1 H 83 -3.2910649648267669E-02 1.5383141221538476E-05 -2.2157603211207841E-02 1.2024996040473915E-02 -9.3344694200513736E-03 -1.0337699750324994E-02 -2.6711159706036561E-02 -7.0378638532433008E-03 -1.9376606324145937E-02 isc_orbital_p Cu 1 H 84 6.6705977255366936E-02 -2.2025579876155119E-03 2.8702932336961400E-02 -5.4689431566181546E-03 5.7635464596987547E-02 6.8036055429606113E-03 4.5827869403413005E-02 7.1720435439443630E-03 2.8296843480163751E-02 isc_orbital_d Cu 1 H 84 -5.4129881712775482E-02 -7.5826174655436443E-04 -2.1346933680682162E-02 6.1572249713158387E-03 -4.3739265091306122E-02 -4.9348488448586105E-03 -3.3845423025075157E-02 -3.5002570432588623E-03 -2.0444427709534727E-02 isc_orbital_p Cu 1 H 85 5.8450517757854023E-02 -2.6283851001320589E-03 2.1185032442443994E-02 -1.8073289378842475E-03 6.8229909923046561E-02 3.9038187303980656E-05 4.7163017581882086E-02 -1.7273623429641908E-03 1.5821397097057148E-02 isc_orbital_d Cu 1 H 85 -5.1225905500909059E-02 1.0559475835022517E-03 -1.8524106608912749E-02 2.9312060228622668E-03 -5.5178994763778619E-02 6.9223143019284984E-05 -3.0072969344001135E-02 1.2614977726126933E-03 -7.9022989890999325E-03 isc_orbital_p Cu 1 H 86 3.7648926365772703E-02 -2.7347248250935126E-03 2.3080937150269820E-02 5.4242437542407797E-03 6.0508389897568536E-02 -1.3321812952974781E-03 3.9783518428833896E-02 2.8944741956528630E-03 9.9824357549948388E-03 isc_orbital_d Cu 1 H 86 -2.8959710005033026E-02 -1.1602010954749212E-03 -1.6249461152032442E-02 -4.7086403130357198E-03 -4.5674233795768099E-02 1.7354364022007728E-03 -3.1014391290031924E-02 8.0827959736444737E-04 -5.7760661363575831E-03 isc_orbital_p Cu 1 H 87 1.6077516654782520E-02 -4.6360021033775827E-03 2.0392027324495462E-02 1.6937571532855109E-02 4.1048345752879682E-02 -7.1224691992330695E-03 1.2950894432897226E-02 1.5137565295067941E-03 4.3583101980338670E-02 isc_orbital_d Cu 1 H 87 -9.6374176292042899E-03 -8.9142962534921849E-04 -1.1783714543271052E-02 -1.4794454481457083E-02 -3.0721366706696378E-02 8.1934397338397982E-03 -1.2568821976409471E-02 2.2576242825667579E-03 -3.2525918980355173E-02 isc_orbital_p Cu 1 H 88 -1.5604401235749219E-02 -2.3367824057880173E-03 -5.0580753265468993E-04 6.9479411706856566E-03 6.8423016986971466E-02 -1.6005455461955268E-03 -2.5776563705026592E-02 -5.9928901299081798E-04 8.7970185945536114E-02 isc_orbital_d Cu 1 H 88 1.5250206670987240E-02 4.2689601593177783E-04 -1.2659251631945367E-03 -7.7602346985155626E-03 -4.7047872121504554E-02 3.4982997214061820E-03 1.8469253814345808E-02 1.7709677666749816E-03 -6.0100582053379058E-02 isc_orbital_p Cu 1 H 89 -2.9954106211108045E-02 4.7026384751574189E-03 -2.6788837751549652E-02 3.7407933713850172E-04 9.7683579296954592E-02 -6.5325993121930439E-05 -4.5076895158150138E-02 -1.1211259875358883E-03 9.4798640011601612E-02 isc_orbital_d Cu 1 H 89 2.7728955557805652E-02 7.5382420771432149E-04 1.1058335018449345E-02 7.9957491180669834E-05 -6.3059325828750679E-02 -3.4741910943053577E-04 3.2971077725536105E-02 1.1494624006291583E-03 -5.9980720186843875E-02 isc_orbital_p Cu 1 H 90 8.4176759894019418E-03 6.3689078982890482E-03 -1.9255862005029226E-02 -4.8257685726483431E-03 9.0846574506197292E-02 5.9899601990052757E-03 -3.0651980446202171E-02 3.3631422107289598E-03 6.0205193576485475E-02 isc_orbital_d Cu 1 H 90 -1.8857018645241680E-03 -2.4907332138673953E-03 7.5357870088328107E-03 6.5011398958847531E-03 -5.8136649258580697E-02 -3.6404314795022053E-03 1.6833426051175507E-02 -1.8013125221690376E-03 -3.5049489460192290E-02 isc_orbital_p Cu 1 H 91 -5.2358325986494925E-02 4.8380910678748092E-03 4.6248809769936552E-04 -1.8845696947704955E-03 6.6587248273060520E-02 -1.0353915352289684E-03 2.5980552868125246E-02 -6.6922810095764625E-03 8.5102111995312299E-02 isc_orbital_d Cu 1 H 91 3.8536932704627241E-02 8.3762048397001645E-05 -7.4783625145724659E-03 3.0354793773095679E-03 -3.4381190885407267E-02 1.7045535413585367E-03 -1.2419240377035809E-02 2.0970638664807931E-03 -3.8823130928395427E-02 isc_orbital_p Cu 1 H 92 -4.7799228287657571E-02 2.1092804973774644E-02 -1.3199583036096993E-02 2.7487388573174940E-02 6.3312225666845745E-02 3.9721936228579099E-03 -1.7148366895592453E-04 -1.1113811403692374E-02 1.0560304007217014E-01 isc_orbital_d Cu 1 H 92 3.7349763590601000E-02 -9.9442011165550466E-03 5.9597125488147675E-04 -1.5436058356488470E-02 -3.0632964727064012E-02 1.2240340394939152E-03 2.9944644072358931E-03 3.6212089172479966E-03 -4.9355511159194350E-02 isc_orbital_p Cu 1 H 93 -1.8921282955029688E-02 -9.6705882768647624E-04 1.1677945969638824E-03 -3.4655940041826115E-03 7.0700603085789807E-02 9.1691669515414752E-03 -1.2310945678881038E-02 2.4778903935998948E-03 1.0314190181422488E-01 isc_orbital_d Cu 1 H 93 1.7923766244475843E-02 -1.7323563152951587E-04 -1.3046098620964151E-03 8.2249107884848072E-03 -5.3739562792074924E-02 -1.8664114592956095E-03 8.0065488480343377E-03 -1.9139638305938466E-03 -7.1424761429337666E-02 isc_orbital_p Cu 1 H 94 -3.6301727386465477E-02 -2.1937368062668779E-02 3.1232010142120487E-02 -5.4869873052103514E-03 3.2232796400492453E-02 1.1865497528363104E-02 1.6580797822959289E-02 1.0113172626533357E-02 4.6447004791207572E-02 isc_orbital_d Cu 1 H 94 3.5405353950533160E-02 7.0332882727375898E-03 -1.3026987095993934E-02 1.0931143088499866E-02 -2.9755032852155239E-02 -2.6042978443308255E-03 -1.7742232061969187E-02 -3.7252864009333165E-03 -3.5824033717750420E-02 isc_orbital_p Cu 1 H 95 -6.4426811646035934E-02 -1.3170262822287082E-02 3.0380280618701936E-02 2.2719467704887891E-02 1.4293045422001655E-02 5.9700731625359884E-03 -3.4331450991385965E-03 3.2505662329274142E-03 4.2338025198834318E-02 isc_orbital_d Cu 1 H 95 5.3382931569204345E-02 -2.6436940657688472E-03 -8.8011764397002805E-03 -1.5919334947235780E-02 -2.2601602629009163E-02 2.0794587301471443E-03 1.0383643232180415E-03 1.8884858412396973E-03 -3.7080773402496311E-02 isc_orbital_p Cu 1 H 96 -1.5688742263315174E-02 -5.0855140848632130E-03 5.4711883752411204E-03 8.6079216568489964E-03 6.9975350410899320E-02 -2.2650147243056303E-03 -4.5907618119758759E-03 1.0423039576063753E-04 5.8481358331362060E-02 isc_orbital_d Cu 1 H 96 1.0653659862109539E-02 7.7284108869079052E-04 -1.9097407655778054E-03 -9.1376314063776592E-03 -5.7096973739132161E-02 5.0862001494045841E-03 8.5567032187370568E-03 -5.9765110154895487E-06 -4.3392581937129471E-02 isc_orbital_p Cu 1 H 97 3.0665187868582827E-02 -2.8778566140611338E-03 1.4371405402183596E-02 8.2452688969966888E-03 7.6759285203253161E-02 -5.9934525509238489E-03 2.9405517048774751E-02 5.4484952805627243E-03 1.9690484443620392E-02 isc_orbital_d Cu 1 H 97 -2.4083227235288773E-02 9.2645249893061397E-04 -1.0982763922647912E-02 -8.3031280769793395E-03 -5.6234419893354537E-02 5.7429499786561741E-03 -2.1619511844694430E-02 -1.8791570014368071E-03 -1.1412494264638119E-02 isc_orbital_p Cu 1 H 98 5.1321675754855668E-02 -1.6244429201740932E-03 2.0563235036323530E-02 -4.8437186931447563E-03 7.3042897427951947E-02 2.2032283754353688E-03 5.0819474340584370E-02 6.2129371396337950E-03 1.3684311794673195E-02 isc_orbital_d Cu 1 H 98 -4.1723203890455397E-02 4.5559463624148878E-04 -1.6528547961873086E-02 2.2284502314945508E-03 -5.2123545850835833E-02 -2.5236011157831677E-03 -3.7686589137843625E-02 -2.8867769253247515E-03 -5.3259567258863438E-03 isc_orbital_p Cu 1 H 99 3.5002822913892818E-02 1.9875440097765185E-03 1.4797503781977124E-02 -1.6257407877852324E-02 5.1522139274347685E-02 9.3338253354497205E-03 4.1873978441364840E-02 2.5256997546418691E-03 5.2264789483295479E-02 isc_orbital_d Cu 1 H 99 -3.1953137307031990E-02 -6.0182471487086871E-04 -1.4182101346217663E-02 1.1456604139968017E-02 -3.3090643935335534E-02 -7.6604022755988026E-03 -2.5581717792544915E-02 -2.8697840386533490E-03 -3.0325284641041617E-02 isc_orbital_p Cu 1 H 100 -3.7697314813970185E-04 -6.4702316171307776E-04 6.6253375521668680E-03 -1.7182860227290479E-02 5.1307775252356934E-02 9.4375902699614690E-03 6.6576781663384311E-03 -3.2551357719454461E-03 9.1620944384548361E-02 isc_orbital_d Cu 1 H 100 -3.2310411097995688E-03 1.2489514348738020E-03 -7.7945779792549267E-03 1.2045724648068761E-02 -3.3284339480721951E-02 -5.9003231047673292E-03 1.6313857845739975E-03 1.3281130118572909E-03 -5.9734790765996908E-02 isc_orbital_p Cu 1 H 101 -6.1346499697168461E-02 -1.5849231001346966E-02 -7.3134009117558829E-03 -2.3860927763345457E-02 3.9152078739209242E-02 -6.1565020487034321E-05 -3.5794661093455485E-02 -7.7022787915117814E-04 4.3134643790762872E-02 isc_orbital_d Cu 1 H 101 4.5043213479943472E-02 -8.3690167467495905E-04 2.1511606771121981E-02 1.9339343010695662E-02 -5.1201446420489183E-02 9.1954544912529468E-03 3.0802975974669772E-02 1.9396449858522021E-03 -4.5757386918939449E-02 isc_orbital_p Cu 1 H 102 -9.7493821194290564E-02 -2.3410557435219564E-02 -3.0488344921017749E-02 -3.7027897705687797E-02 -4.9691375020319402E-02 -1.5061863168049634E-03 -8.0920084568648673E-02 1.9911317528325014E-03 -9.0752875384437923E-02 isc_orbital_d Cu 1 H 102 5.6233357620401471E-02 -4.2414295400325583E-03 4.6452400904700417E-02 1.7259827985054356E-02 1.7225888836290457E-03 1.6537133140002158E-02 6.9883526116976263E-02 -1.2258181972303686E-03 3.9956679054065004E-02 isc_orbital_p Cu 1 H 103 -4.6121041985190285E-02 7.0585322755783346E-03 -3.2892456141818537E-02 4.7760664849657505E-03 -1.0049995587963746E-01 5.1543955797140148E-02 -4.2494456890015922E-02 5.1075815486896617E-02 -8.1346340599435574E-02 isc_orbital_d Cu 1 H 103 3.9962683372643465E-03 -1.7410651702821182E-02 3.7157382406501988E-02 -2.9835537255410726E-02 4.7057376529509386E-02 -3.3361444015898682E-02 5.2600721614826533E-02 -3.2048585809308160E-02 3.9344435441000920E-02 isc_orbital_p Cu 1 H 104 1.4170457183750816E-02 -6.2745369787147376E-03 -4.1987039782902186E-03 2.0365094917845664E-02 -6.9027082742726689E-02 2.9525226339810005E-02 -2.3975402608667613E-02 6.2730293364379923E-03 3.7910880902919768E-02 isc_orbital_d Cu 1 H 104 -2.4574976563148221E-02 -5.1558402935243620E-03 1.7791013669838665E-02 -2.7494566174441619E-02 2.8948334389324610E-02 -1.7262571780831470E-02 2.8635319885606216E-02 -6.1097464460447065E-03 -4.2858578893519732E-02 isc_orbital_p Cu 1 H 105 -3.4525751127271733E-03 8.6453051828919668E-04 1.0690331304076270E-03 1.8221051774703664E-02 1.6323214748865500E-02 1.6053868102297822E-02 -1.7010728977785772E-02 -1.8370788557832323E-03 8.7133827921931209E-02 isc_orbital_d Cu 1 H 105 -2.1633882262702148E-03 -1.0358819957010112E-02 1.0290602548407456E-02 -2.0241350719921863E-02 -2.7861068245767815E-02 -7.0020352248411216E-03 1.7155768343575118E-02 2.3624282856507389E-03 -7.6846293711243616E-02 isc_orbital_p Cu 1 H 106 4.3563550875048915E-03 7.0855522564679911E-03 -2.5386025882113999E-02 -2.2159341407257054E-02 -3.0697951129831081E-02 7.0098943413253526E-03 -2.6194850902367475E-02 -1.6339175168234216E-02 1.3100219670647348E-01 isc_orbital_d Cu 1 H 106 -3.2668493848261263E-03 6.7108581559268462E-03 2.4475334054344924E-03 -3.1697259271863356E-04 4.8777661593903399E-02 -3.3091366642739881E-03 1.3714116739370428E-02 6.7584585722627807E-03 -5.4938630780185641E-02 isc_orbital_p Cu 1 H 107 3.1907978574718672E-02 1.4516086606320044E-02 -7.6000304824515230E-03 3.4633555061351975E-02 -1.0896439361397216E-01 1.2447947357745332E-02 4.9023581387683153E-02 -3.5697260896260526E-02 1.2330819394349193E-01 isc_orbital_d Cu 1 H 107 -2.5928800490256719E-02 8.7962222418806069E-03 -6.7850723761321103E-03 -2.2841349901103068E-02 9.1876268927768123E-02 5.2599689083421335E-05 -2.4210384690666387E-02 8.4326910559990344E-03 -4.2199282780987973E-02 isc_orbital_p Cu 1 H 108 -1.2352752616545113E-02 3.1367536059310253E-02 1.7166615614606806E-02 3.1722268582743955E-02 -1.4072144127189291E-03 -6.1189617814800959E-03 1.0149586528912499E-01 -5.5735244903267089E-02 5.4626391668076063E-02 isc_orbital_d Cu 1 H 108 4.7963517393100228E-03 -1.2957655371042796E-02 -2.3670853035875621E-02 -9.0428357174184952E-03 1.2873852842393032E-02 5.1806826194997491E-03 -5.2010423600080506E-02 2.8411746417731837E-02 -3.5907287826774863E-03 isc_orbital_p Cu 1 H 109 -9.9338478732700457E-03 2.3036562102672100E-02 1.5931846254945398E-02 3.8754427763886311E-03 5.9557879362489789E-02 3.7469539359441450E-03 5.1367643542748601E-02 -2.1720126983738937E-02 8.0874116782388636E-02 isc_orbital_d Cu 1 H 109 5.3392794773105831E-03 -1.4571615432059868E-02 -1.9256524512568565E-02 2.3422771863728853E-03 -3.7909312717915547E-02 -1.1215211522610407E-03 -2.9557330923473277E-02 1.2262772723384248E-02 -4.0973369635195218E-02 isc_orbital_p Cu 1 H 110 -7.7015169925316197E-03 1.5554323353940736E-02 4.4987467162969867E-03 2.1520379383533623E-03 6.6704981262482602E-02 5.8504743882422400E-03 3.6252868454744688E-03 -5.0191874501349775E-03 1.2170383328906544E-01 isc_orbital_d Cu 1 H 110 4.7775069072797513E-03 -1.2067336446045098E-02 -7.0436691225190121E-03 -9.1072789426181733E-04 -4.7837270587174782E-02 -3.5062610172900173E-04 1.7446905207139135E-03 6.1557419798816994E-04 -8.0669036383710535E-02 isc_orbital_p Cu 1 H 111 4.2411902379458404E-02 1.9941873587517077E-03 -4.4812314244387759E-02 -3.3284421479432350E-02 6.0870563824056513E-02 -1.0292607241095483E-02 -7.1287772878732683E-02 -1.1893918251906997E-02 1.0904254550147106E-01 isc_orbital_d Cu 1 H 111 -2.9060941677763154E-02 6.5712755274808738E-03 2.3025999833242067E-02 1.9712841364370664E-02 -2.3437617061010704E-02 1.0710530205071104E-02 4.1713266544897439E-02 1.1977179926447290E-02 -6.2539092620149020E-02 isc_orbital_p Cu 1 H 112 4.0958526154494933E-02 1.1467188662039273E-03 -6.3855295854069974E-02 -5.5207514788132905E-02 5.9065499423983522E-02 -4.2689247212634354E-02 -1.2385283037145391E-01 -3.1362259499005618E-02 2.2662956578294466E-02 isc_orbital_d Cu 1 H 112 -1.9057589625066113E-02 6.9279275654772080E-03 3.0279520099115179E-02 2.3389588898214374E-02 -2.2485569806838805E-03 2.2470943840091559E-02 6.2945884786327774E-02 2.8295331890871488E-02 5.9771450004249462E-03 isc_orbital_p Cu 1 H 113 -8.0359592530158896E-02 2.3106810582023130E-02 -1.7390279198362760E-01 -5.2306252031081371E-02 1.7807775462276432E-01 -5.0555263444079901E-02 -2.3963672295778879E-01 -5.9896708096127222E-03 2.2863774057478067E-02 isc_orbital_d Cu 1 H 113 8.3273282095720519E-02 2.6466185777490568E-03 6.6722591327829844E-02 1.6787350572360245E-02 -1.6600679779646881E-03 1.2904421938699057E-02 1.0703389157063245E-01 1.3206444970260274E-02 6.1702794629307160E-02 isc_orbital_p Cu 1 H 114 -1.8489936212647068E-01 2.1959836623071011E-02 -8.0666910860257721E-02 7.6488502254313667E-03 1.3615376640214796E-01 -1.5015793378698452E-02 -3.5112339088674465E-03 -1.0293494697738863E-02 1.5649136073001690E-01 isc_orbital_d Cu 1 H 114 1.3650038214992219E-01 8.9035887806387438E-04 2.0324658334575838E-02 -1.1984578021542265E-02 -1.6745886094854230E-02 2.8577741913709763E-03 -1.6740502633589029E-03 1.6779968528330663E-03 -2.6676609988621272E-02 isc_orbital_p Cu 1 H 115 -6.6000219809140795E-02 -1.3170004759543968E-02 -1.7471296341033664E-02 -2.2779805731493543E-02 9.0964612200700512E-02 -1.8182156687904509E-03 2.1060409791041523E-02 5.8647228678736984E-03 1.3522466718983339E-01 isc_orbital_d Cu 1 H 115 4.9352600833753278E-02 1.8320170311190258E-02 -1.4009125172866805E-03 9.7584014687435473E-03 -4.1186030191431237E-02 -1.1094334287213158E-04 -1.5131114047239822E-02 -6.8963235173911119E-03 -6.8890385453304573E-02 isc_orbital_p Cu 1 H 116 -6.5631424592691150E-03 3.9242158992077079E-02 -3.7109040425889604E-02 2.5656766397453446E-02 4.2075737925068767E-02 2.1319453293448584E-02 -3.6431269433846711E-02 -9.8166477618034324E-03 1.3530895033131071E-01 isc_orbital_d Cu 1 H 116 1.2111921685150131E-02 -1.9466691476039008E-02 1.4567230690810170E-02 -1.4692070989555335E-02 -1.4571472566123818E-02 -5.5688187147307005E-03 1.4927076464774581E-02 1.0109607109605929E-03 -6.3064866244051263E-02 isc_orbital_p Cu 1 H 117 4.2971213283797232E-05 2.8425763663399144E-02 -4.7956246661855204E-02 6.5677585720731856E-03 8.6783691920620146E-02 5.8434584306124564E-03 -7.2957708831452708E-02 1.5672777546465046E-02 7.6913106688325045E-02 isc_orbital_d Cu 1 H 117 1.0529196978850349E-02 -1.2472517221636300E-02 2.1738617119222859E-02 4.1707376323753126E-03 -4.1438825899586335E-02 1.7017855489849026E-03 4.1599197728409518E-02 -1.1340258788784984E-02 -3.0650834579065464E-02 isc_orbital_p Cu 1 H 118 3.0298780438943081E-02 6.5818434045812352E-03 -1.6117196091383460E-02 4.0492629277035629E-03 8.0132512237063594E-02 4.3416302803378380E-03 -1.9310629291742817E-02 6.8458824905402735E-03 5.0954572236148056E-02 isc_orbital_d Cu 1 H 118 -2.0735151707554342E-02 -3.4249325078309135E-03 7.7275392611012095E-03 -2.0567922978108905E-03 -5.3573847769363622E-02 -6.9930291833760047E-04 9.5257718380348730E-03 -4.5134277492816103E-03 -2.9260223262650015E-02 isc_orbital_p Cu 1 H 119 3.5411096405354205E-02 5.1476748806196168E-04 2.6757897965343736E-03 -2.9756034826631463E-03 5.8959875500934601E-02 5.9351806288785612E-03 4.6673457136733156E-03 5.1161596757834356E-03 5.1926004922581259E-02 isc_orbital_d Cu 1 H 119 -2.6500628215520284E-02 -1.6477816650513493E-03 -2.6514401845709242E-03 3.4731916080221461E-03 -4.1342401450613589E-02 -2.3625850159711037E-03 -6.2509224751099574E-03 -3.0902107805159786E-03 -3.4176084311484667E-02 isc_orbital_p Cu 1 H 120 1.1274344089429910E-02 -2.6607965318993544E-03 -1.3869464663118982E-03 -4.2265142119950767E-03 6.0426733150754648E-02 4.9397261343142387E-03 -1.2864965415815055E-02 -1.9255787179054862E-03 8.4335298918326237E-02 isc_orbital_d Cu 1 H 120 -6.4779137820159677E-03 1.0689937251797631E-03 3.0926984157595528E-04 3.3544067521413452E-03 -4.1770076626243526E-02 -1.0772659098213016E-03 6.7697194393820598E-03 3.0813678814792921E-03 -5.8028894607788178E-02 isc_orbital_p Cu 1 C 1 -1.2795136668427110E+00 -6.2511935169877175E-01 -1.9262151393757034E+00 7.0357280379451326E-01 -6.5827018022272843E-01 1.2560629009871318E+00 -5.8611699980777521E-01 -1.1935701569779917E+00 -1.7309298131448707E+00 isc_orbital_d Cu 1 C 1 2.5471867826029132E-01 -2.8174494562321700E-01 1.4911924404388349E-01 -3.0546881755512090E-01 1.2769944988643378E-01 -1.7865019904066029E-01 1.3755765744663942E-01 -1.5680501803577884E-01 -6.5853600595709980E-02 isc_orbital_p Cu 1 C 2 -8.6305319524107671E-01 9.7817896115994396E-01 5.9344589733079836E-02 -2.1493709024270480E+00 -3.3054543818240156E+00 1.3441531460829981E+00 -2.8337540115986175E+00 -1.5411852054808337E+00 1.2747574693482842E+00 isc_orbital_d Cu 1 C 2 5.4115013207896988E-02 -1.0289095188062516E-01 7.7630149222149572E-02 -8.8723561270059315E-02 5.6642903027148586E-05 -4.8036938834073589E-02 1.1123397928496090E-01 -7.7562113609743896E-02 -4.1984736977139142E-02 isc_orbital_p Cu 1 C 3 -2.8622398025705786E-01 -1.2572766883728523E-01 8.6270694545102111E-02 -2.2136716806865439E-01 -2.6027888458576121E-02 -3.9486869242190276E-02 2.4081881058975774E-01 5.3025843389197713E-01 -3.4037715496619536E-01 isc_orbital_d Cu 1 C 3 1.1607934381433983E-01 1.0172624582688222E-01 -1.0729027076063591E-01 1.0472507888585295E-01 7.7791999837262413E-02 -6.7277405557311862E-02 -1.0720708534812164E-01 -6.1211117121396881E-02 8.3600221707140987E-02 isc_orbital_p Cu 1 C 4 -2.1636895538171216E-01 -1.7486748564517432E-01 -6.7373447434030703E-02 -2.7352313408433315E-01 -6.5511399754771760E-01 1.4184217247249470E-01 2.5506883749036935E-01 2.8539250562884877E-01 -4.4416770589701848E-01 isc_orbital_d Cu 1 C 4 -1.4815563980272653E-02 -2.5587312897714737E-02 1.8431374089099853E-02 -1.6947035534485514E-02 8.9063122923240062E-02 -1.1905934921200212E-01 3.1739434870340521E-04 -1.1929341001751483E-01 1.9029781149687100E-01 isc_orbital_p Cu 1 C 5 1.2463605675376024E-01 -6.0697199464515683E-02 2.2852762592707979E-01 -3.2171327177023429E-01 -6.3537729617602179E-01 2.6683674850349148E-01 2.5594958280360436E-01 -1.0802409960797213E-02 -2.8009174268460026E-02 isc_orbital_d Cu 1 C 5 -4.7348937859115125E-03 2.2339142823999531E-02 -5.8561628597403829E-03 4.0632535623725929E-02 3.1080659180613340E-01 -6.4098087671046064E-02 -7.2743386269675230E-03 -3.6410672253170850E-02 1.7177982742947679E-03 isc_orbital_p Cu 1 C 6 2.6716147889658060E-01 -3.1573897541454887E-01 -8.9689218205210641E-02 5.3662700624277665E-02 -4.1009503579777545E-01 3.0226516469647784E-02 6.6254277489355640E-02 -1.9556728159817599E-01 1.3451435428951047E-01 isc_orbital_d Cu 1 C 6 8.3246354100692341E-03 8.2304966797524165E-02 4.1391603674250093E-04 5.8815521007987918E-02 2.0825463779144587E-01 -9.1211147099809551E-04 1.3576149938297080E-02 4.3567350360381008E-02 -2.5182224665742624E-02 isc_orbital_p Cu 1 C 7 2.0279808886225920E-01 2.6302848460513434E-01 2.4916407042571403E-01 -1.9014943147349581E-01 -5.0281496855403307E-01 -1.3544528868962910E-01 7.9969275958806055E-02 8.4043099646118946E-02 1.3338425617529420E-01 isc_orbital_d Cu 1 C 7 -3.3242556221026835E-02 -6.5049988475915199E-02 1.6722738526891948E-02 -1.6189734684596380E-02 2.0617981103446825E-01 -4.0958431451198041E-02 6.2998041130743875E-03 -3.1386821476950266E-02 -2.7108652265138585E-02 isc_orbital_p Cu 1 C 8 1.3915955889844028E-01 4.7069497647683894E-03 3.4309168646338102E-02 6.7427536109762251E-02 -3.0308192967256048E-01 7.7358822531577581E-02 -5.2687425267139903E-02 8.7266476263950996E-03 8.8147724491780183E-02 isc_orbital_d Cu 1 C 8 -7.3454294292520095E-02 -3.1231549263496344E-02 1.7127786720541628E-03 -5.8012661508039416E-03 1.6967168674820182E-01 -1.3239044640624073E-02 9.6071021452883798E-04 1.0626139554764174E-02 -7.4321073432335349E-02 isc_orbital_p Cu 1 C 9 3.3622271870690990E-01 7.9464281756056170E-04 2.7106054568370626E-02 -3.3197588337850144E-02 -2.8429806011998093E-01 1.9914939691679463E-02 -5.0519517469044435E-03 -6.2386099218296083E-03 3.1219648040608217E-01 isc_orbital_d Cu 1 C 9 -1.3236651537419783E-01 -8.4402086873961776E-03 -8.2768163352706981E-04 -1.0660962046618559E-03 1.7279707979305450E-01 -9.9580631366064445E-03 2.9183557108634485E-03 2.3769970710829959E-02 -1.1878746667424767E-01 isc_orbital_p Cu 1 C 10 -5.4091410584203997E-04 1.8241870792383855E-03 -6.3826436230962513E-02 -1.5656184840643972E-01 -2.0678241531939481E-01 -5.1181033763630972E-02 8.0390525019244218E-03 -3.7868717421104391E-02 1.6376823619192454E-01 isc_orbital_d Cu 1 C 10 -5.9984331361236737E-02 2.6720683040792125E-02 7.7154047494064903E-03 1.6802992575675683E-02 1.5179498992577475E-01 3.3075344348065219E-03 1.5452790477468231E-02 3.8604189641413385E-02 -6.0393531952139416E-02 isc_orbital_p Cu 1 C 11 1.3231098568397798E-01 -7.2318973492466687E-02 -2.7707872005111528E-01 -5.4831700850591203E-01 -2.6583784866567423E-01 -2.8658312612410236E-01 -2.2058158853016261E-04 4.3227855587699060E-01 -3.2450717084807723E-01 isc_orbital_d Cu 1 C 11 2.1052117083240833E-02 -2.9766328543364463E-02 8.2838393394362400E-02 -1.2197551153497440E-02 1.3595462755645224E-02 4.2062574544115546E-04 5.4252771031429996E-02 -4.2135945582141295E-02 2.2282405756047124E-01 isc_orbital_p Cu 1 C 12 4.1819693078509454E-02 1.8551202422490320E-02 -5.5128404392046138E-02 9.2855187535291379E-03 5.7880220380449460E-02 1.7565119464635787E-01 -1.3150771564462244E-01 -9.6987835273535272E-02 -3.0576122774626041E-01 isc_orbital_d Cu 1 C 12 -6.5773906931644865E-02 -3.6361465935276652E-03 -2.1358832515973093E-03 -4.9386558248953926E-03 3.6805645023305772E-02 -8.6392817930312893E-02 -6.3933213668069229E-03 -7.2667853343179933E-02 5.2281459245724221E-02 isc_orbital_p Cu 1 C 13 7.3720740778196001E-02 8.3648367021539188E-02 -3.7328048046322955E-02 1.6332652739413561E-02 8.2425250743254200E-02 6.2487634724327092E-02 -3.9583515579687478E-02 -9.2135979423518338E-02 -6.4041256590991372E-02 isc_orbital_d Cu 1 C 13 -7.1588201239750571E-02 -9.4233531248140035E-03 1.6358721793863877E-02 -8.8673580770641299E-03 -2.1030917491126989E-02 -4.8002006192525350E-02 8.5171255334411944E-03 -4.5334549155712028E-02 3.6542716904140314E-02 isc_orbital_p Cu 1 C 14 4.2230880516082057E-02 8.5556334441514309E-03 -3.5979114478123818E-02 6.5989135243312069E-02 1.1974686083680930E-01 9.8337069294971782E-02 -5.8314996762109383E-02 -2.5572453327146083E-02 -1.6942465591772518E-01 isc_orbital_d Cu 1 C 14 -5.9524951063057843E-02 -1.2128233457157255E-02 3.7729723592557433E-02 -8.2655975011998919E-03 -5.0263953050246751E-02 -2.0004604047395010E-02 2.6399721080625726E-02 -2.9767246464861525E-02 5.4739418033140516E-02 isc_orbital_p Cu 1 C 15 2.8935978835571967E-02 4.3832749612232935E-02 -7.4283036453097098E-02 -5.7632140245135553E-03 4.8594138384523693E-02 2.7953029307957556E-02 -1.0588023202469157E-01 -1.5681300912582458E-01 -1.7812871025651222E-01 isc_orbital_d Cu 1 C 15 -2.6846511184884389E-02 -1.3152260657130961E-02 6.2736619012259090E-02 -1.1842281419182812E-03 -3.7184847424662056E-02 1.1510687664055221E-02 4.2062984070928580E-02 -1.8306245200532239E-02 9.8558267319962645E-02 isc_orbital_p Cu 1 C 16 -2.5182849042592870E-01 -1.5955190028551233E-01 2.7610836182753501E-01 2.8769964157342975E-01 1.2260857647997363E-01 1.7131865380823459E-02 4.7979863844394938E-01 2.8050694560164663E-01 2.3389069717650190E-01 isc_orbital_d Cu 1 C 16 1.8167914784875600E-01 3.1801534587638298E-02 -1.1353615172302174E-01 5.5774721687235820E-03 -1.1043407146385984E-03 1.7910714809303164E-02 -1.2385355803908520E-01 2.4224508413303998E-04 7.2786542661413087E-02 isc_orbital_p Cu 1 C 17 -2.4689213501470209E-01 7.2315662704764402E-02 1.1715417309414231E-01 -2.6313805170096005E-01 1.7771894150370099E-01 1.3010503426767991E-01 2.5423273672222663E-01 -1.9154511005282121E-02 4.8270430169632686E-02 isc_orbital_d Cu 1 C 17 1.0921425079984929E-02 6.1221577402061030E-02 -5.5919737431363851E-02 7.6274527986851665E-02 3.9724419201512935E-02 -5.5287135060701119E-02 -5.7557032307255979E-02 -3.9184788141518094E-02 -1.4379229451518568E-02 isc_orbital_p Cu 1 C 18 -4.9481856272072515E-02 -2.0765228353620369E-02 4.8316430563603026E-02 -8.7581892488539925E-02 5.2019357380664037E-02 4.5176263600552005E-02 1.2097964001321455E-01 -7.7039891326891208E-02 1.0227119058078463E-01 isc_orbital_d Cu 1 C 18 1.2221218790401450E-02 3.9707370633519971E-02 -4.9335564931128881E-02 4.4606579224110328E-02 -1.7315843131665933E-02 -2.6619391929242966E-02 -5.0297845424480556E-02 -1.9952944294660303E-02 -3.5778635849632139E-02 isc_orbital_p Cu 1 C 19 -1.0221330289239106E-01 1.4869830479975959E-02 4.7718537166373802E-02 -8.2675829330346451E-02 1.3957613616130132E-01 2.1450610761861347E-02 1.6568292415433622E-01 -3.9223107223855143E-02 8.4168115670389676E-02 isc_orbital_d Cu 1 C 19 4.0625351335547559E-02 2.4845509799810043E-02 -5.4495663002169008E-02 1.7617031110224342E-02 -4.7729485634955750E-02 -6.2860580235082264E-03 -5.4092396836178336E-02 -8.7824422110482445E-03 -3.2319215597964010E-02 isc_orbital_p Cu 1 C 20 -1.4903393885064625E-01 -8.1621271913407158E-03 6.9865021767178750E-02 -8.7571357357386255E-03 1.1276569180400610E-01 -1.7220851517733091E-03 1.9620349000201487E-01 -1.1394540322000657E-01 1.0541868190232066E-01 isc_orbital_d Cu 1 C 20 8.5796090681014223E-02 1.0776191953298929E-02 -7.0500249187733455E-02 -1.1339193729822906E-02 -4.5115805240292066E-02 1.4848979610718457E-02 -7.3110399272720700E-02 2.8008209771703953E-03 -1.2841413837143136E-02 isc_orbital_p Cu 1 C 21 -2.0699112950720272E-01 -2.3441300081483896E-01 1.4824431999198023E-01 4.4616974165912482E-01 -3.1212115851196480E-02 3.2082922643036488E-01 6.2685845414470065E-01 4.8013135288041192E-01 -6.1169652701287394E-02 isc_orbital_d Cu 1 C 21 4.8044372585791702E-02 8.3570409352156580E-02 -9.9701443647754545E-02 8.7733532999426531E-02 1.3918395565767835E-01 -9.8174160360873342E-02 -9.3235539867449466E-02 -8.7742235858873585E-02 9.6475693926555639E-02 isc_orbital_p Cu 1 C 22 -3.6978210952194612E-01 -1.7919380898607959E-01 3.3785450003734885E-01 9.6214794715263563E-02 -2.8176169904298687E-01 1.3082208508752435E-01 1.1163445458128197E-01 6.4958522153557338E-02 -2.1092282573426546E-01 isc_orbital_d Cu 1 C 22 2.2127056259573274E-01 -5.9824440787176140E-03 -9.8568354799378491E-02 -2.7766109351583561E-02 1.4155452642834309E-02 2.0911686928748806E-02 -1.0787234965399556E-01 1.2974883708424471E-02 5.6572435789878618E-02 isc_orbital_p Cu 1 C 23 -3.9777722501023394E-01 -2.0651802078693510E-01 2.0019704643795921E-01 -1.9809691321168879E-01 -4.2604420800022386E-01 1.3785122703108937E-01 -1.2308873086434648E-01 -4.8696830030926508E-02 -1.3495369847899907E-01 isc_orbital_d Cu 1 C 23 1.9527299086032462E-01 1.1847131819656526E-01 2.2490844014122144E-02 1.0718670749506960E-01 9.9708219947299337E-02 2.2671496944462813E-03 4.5861565285294642E-02 1.7446402468090295E-02 -7.3447027276988749E-03 isc_orbital_p Cu 1 C 24 -1.2663686070327884E-01 -6.5781110486827971E-02 2.3344693416660270E-01 -4.6288714274142406E-01 1.2939878471110997E-01 1.7267589886084511E-01 -2.2457896101875313E-01 -3.5512717610937128E-01 -1.2224133025129250E-01 isc_orbital_d Cu 1 C 24 5.7880097180753091E-02 7.5122439349801839E-02 4.4226557443164831E-02 1.0446907704112698E-01 1.5683162906328346E-01 4.8352990961634257E-02 8.3772158617282905E-02 7.3126327897075599E-02 3.2666624982591340E-02 isc_orbital_p Cu 1 C 25 -1.2356342778781873E-01 -3.3034547407809545E-01 -1.4761309366565681E-01 -9.6015849629804778E-02 -6.8341694818309942E-02 2.0951491375800022E-03 -7.0563255443134243E-02 -3.9967577359164341E-02 -5.1904447088055958E-02 isc_orbital_d Cu 1 C 25 1.2052513387634688E-01 6.6095148069344620E-02 1.2283741860748064E-02 3.6009196136869766E-02 -8.2454975956056994E-03 -2.8922607853265974E-03 2.2398772914484288E-02 3.7283740819030776E-03 -5.2947796662112245E-02 isc_orbital_p Cu 1 C 26 -6.2237903718687655E-02 -1.1044695561547468E-01 -2.0462359067132240E-02 -1.1816313340726889E-01 5.8071152072767390E-03 4.8042684765773891E-02 -2.1166365668035297E-02 -2.5602924076786954E-02 2.8802394491122624E-02 isc_orbital_d Cu 1 C 26 5.2932876990976568E-02 4.5723402797464778E-02 2.6718095692922769E-02 3.1580844670696918E-02 -2.4886068487802771E-02 4.0858779578875565E-03 4.2664755406097356E-02 1.3489031634827370E-02 -6.0388886547170055E-02 isc_orbital_p Cu 1 C 27 -1.1806754566247614E-02 -1.2099189153738513E-01 -8.1465976863494757E-02 -2.9915149275487510E-02 -1.2230422885178026E-01 -1.1063967232223448E-01 -6.2549577911780396E-02 -2.3423576005851349E-02 5.4192301665363256E-02 isc_orbital_d Cu 1 C 27 9.2725615445737215E-03 3.9901101967242433E-02 3.7139434098801390E-02 3.8621609366183224E-02 -4.5551302762513344E-03 1.4924516862028470E-02 5.7093530147147277E-02 2.7214106998567883E-02 -4.3099273527795870E-02 isc_orbital_p Cu 1 C 28 -2.3849773680709964E-03 -1.0903934665882846E-01 -4.4738211568880970E-02 7.9723963003088608E-02 -1.9143589105268996E-01 -1.1342467259303468E-01 -1.1406841224397979E-01 -8.2393232810203720E-02 1.5886711742865815E-02 isc_orbital_d Cu 1 C 28 -5.8121432125213725E-03 3.8426817829359999E-02 3.6620066475944235E-02 5.4921594876123483E-02 5.3453086886390111E-02 3.2802520024815207E-02 6.6296428455067710E-02 5.0458060735649304E-02 -9.4370557463979900E-03 isc_orbital_p Cu 1 C 29 -4.8272254878635484E-02 -3.0005798154730406E-01 4.6100996247262682E-01 2.5692345590197624E-01 6.0502059233987160E-02 -1.2269456048330642E-01 8.8790927460796795E-02 3.5894602004283149E-01 9.6907507715568081E-02 isc_orbital_d Cu 1 C 29 1.7757098912372479E-01 -6.7071911005114990E-02 -3.4704080682435440E-02 -1.1192525179467770E-01 6.8532478876741160E-02 3.6109419584664730E-02 -9.7374114198744352E-03 1.7085038778233263E-02 5.9782671551884114E-03 isc_orbital_p Cu 1 C 30 -1.5066128259294861E-01 3.5950327905670834E-02 1.5090415232273155E-01 5.0019765709491008E-02 -2.4384413736904141E-03 -4.3126173410821853E-02 2.6124409454990999E-01 -1.9054212152712757E-01 2.3167780749148631E-02 isc_orbital_d Cu 1 C 30 7.6537566330032877E-02 6.4147701005976753E-03 -7.5489511631140663E-02 5.7430876989693035E-03 -3.2647810773782523E-02 1.5611722458667100E-03 -1.0042992210909421E-01 2.5489713274439614E-03 2.2056517911273894E-02 isc_orbital_p Cu 1 C 31 -6.9331056345687425E-02 -1.7103150011005288E-02 1.3060626889535468E-01 4.0725184877043005E-02 5.8314474654729991E-02 -5.9011697617181641E-02 7.2094319780399360E-02 -5.6279740024362521E-02 5.7096289970697656E-02 isc_orbital_d Cu 1 C 31 3.8352253183631918E-02 -1.0106583853397489E-02 -5.3820167588332364E-02 -1.7323129752671383E-02 -4.0968679011305437E-02 1.2979147933789938E-02 -6.5564423280711881E-02 1.1849941922840746E-02 -1.4796326591148989E-02 isc_orbital_p Cu 1 C 32 -9.7695650361305231E-02 1.2953608259499838E-01 4.9837621751257770E-02 6.6828779843113875E-02 -4.4372241454484831E-02 -1.7293570952704951E-02 5.2435049410890625E-02 -4.1452717497969395E-02 3.1387658582562275E-02 isc_orbital_d Cu 1 C 32 3.7361796393763427E-02 -2.5887512180333118E-02 -3.8558348054807408E-02 -4.1182900952362045E-02 -2.0159508493133221E-02 2.0976200145199055E-02 -3.9973585520943176E-02 1.6775901416562055E-02 -4.0620065512944406E-02 isc_orbital_p Cu 1 C 33 -6.2487058916942714E-02 1.4923839607229253E-01 -1.1868574201128444E-02 1.0067597011914889E-01 -5.3222773655613093E-02 -3.4647000220109907E-02 7.0635134418626594E-02 3.0871684270013151E-02 -2.6380984842737008E-02 isc_orbital_d Cu 1 C 33 6.2316600352005293E-02 -4.3676411878992481E-02 -2.5923810276218141E-02 -7.5443616757784479E-02 2.5698296227957426E-02 2.4562881955641491E-02 -1.3317381584938498E-02 1.2284173452863260E-02 -4.1264611845736897E-02 isc_orbital_p Cu 1 C 34 1.7625050914432888E-01 -1.1279480022662471E-01 -5.7092104622948947E-02 -1.4439761094497866E-01 2.1338658519181800E-01 1.0145518829555908E-01 6.3922721713450703E-02 5.9393509398715671E-01 -2.3432174538024822E-01 isc_orbital_d Cu 1 C 34 -3.1128208868154220E-02 1.1190295958926243E-02 -2.9960141561214054E-02 1.5785826998112876E-02 7.8861213464048355E-02 -8.0349774565093027E-02 -4.9262675461589696E-02 -1.0939837996437705E-01 1.8361991306449882E-01 isc_orbital_p Cu 1 C 35 1.3795188426561220E-01 -9.5475473734705857E-02 3.1841811619684146E-01 5.7152014848931801E-02 -1.0854861138944734E-01 3.2979168928914671E-01 8.5030418188028090E-02 1.7008013779243347E-01 3.0373776944943236E-02 isc_orbital_d Cu 1 C 35 -1.2950654017661511E-03 6.0511416205178754E-02 -6.1710035200425957E-02 6.6666949694929076E-02 7.8411596738385173E-02 -5.9680564961085369E-02 -4.4031014564158956E-02 -3.4926466379661639E-02 -1.8258382967050277E-02 isc_orbital_p Cu 1 C 36 1.0404499641964167E-01 -3.6153563544284228E-02 1.0088123515776701E-01 -6.5863553418470305E-02 -8.6161003930727786E-02 7.1423705496037812E-02 -2.2262423686899922E-02 6.1315848093899089E-02 -6.7103298434351404E-03 isc_orbital_d Cu 1 C 36 -4.6016965701599528E-02 2.6019456315487303E-02 -4.1029564842936822E-02 3.2324537737905341E-02 4.4122043535654604E-02 -4.4283454932760292E-02 -3.6199823680310078E-02 -3.3781494405135871E-02 -1.7947373575080590E-02 isc_orbital_p Cu 1 C 37 1.5429764725206208E-01 -1.8752414286326843E-02 7.2868064130256399E-02 2.8095621539437884E-02 -1.2589763512115132E-02 1.3585327321324273E-01 -1.6518815398298484E-02 1.1055454634420504E-01 -4.3852169268746924E-02 isc_orbital_d Cu 1 C 37 -6.8613730049433164E-02 8.3166227369451725E-03 -2.2409374887030258E-02 1.4957861977790326E-02 2.0275735421579951E-02 -4.4428558745838745E-02 -2.8996816496087107E-02 -4.7202960768058952E-02 1.2731663195974519E-02 isc_orbital_p Cu 1 C 38 1.8569235895057729E-01 -6.2778442486906907E-03 4.2478614265006098E-02 -1.1064787864563431E-02 2.2515635538936304E-02 9.9579367485166409E-02 -6.1757966083228227E-02 1.7017394187715917E-01 -1.0979496227703592E-01 isc_orbital_d Cu 1 C 38 -6.5851771980136947E-02 -3.3260609340453546E-03 -3.7097637353169892E-04 6.3935236222252218E-03 1.7687082091355728E-02 -5.0631544264305529E-02 -1.9529049891708141E-02 -6.8229526169230975E-02 7.3217310295147442E-02 isc_orbital_p Cu 1 C 39 6.4361459232824533E-02 6.6161192342749338E-03 4.5969010974773600E-02 5.3918188161077383E-03 4.4149088727750987E-02 -1.2573966395357955E-02 3.4270087571086356E-02 7.8602999410983566E-03 -8.1518143294879927E-03 isc_orbital_d Cu 1 C 39 -3.9361613474908616E-02 -6.1707168603746861E-03 -2.8302664989003867E-02 -3.7113394367967864E-03 -2.5411156419096425E-02 4.4322628956500335E-03 -3.0564216623158860E-02 3.6643008718105141E-03 1.4147558430710016E-03 isc_orbital_p Cu 1 C 40 3.5738230483591350E-02 1.0806664402821605E-02 5.6451446263787557E-02 7.8767743177738311E-03 4.0404526425789934E-02 -9.6309165673766402E-03 4.6797071796410510E-02 2.1460554366736226E-03 -9.4440247644855813E-03 isc_orbital_d Cu 1 C 40 -2.3973678711169871E-02 -6.7792304469772588E-03 -3.1266969211590397E-02 -1.2128744178206693E-02 -1.9298700379883706E-02 1.2929703707869649E-02 -2.8626365473224759E-02 -5.0817308821751739E-04 -4.1857993705462825E-03 isc_orbital_p Cu 1 C 41 5.7608844282262622E-02 1.3211261561113436E-03 3.0487560990289417E-02 5.9249583480635512E-03 6.1805891941431414E-02 -2.6760728633631061E-03 4.8136661021876137E-02 -9.0699630279643341E-04 2.6155927069581211E-02 isc_orbital_d Cu 1 C 41 -4.4059846646812541E-02 -4.5795781456131474E-03 -2.7040713871936881E-02 -2.0817427427729379E-03 -4.6661367987075486E-02 2.2537633060433614E-03 -3.3119379815547086E-02 2.4084495436815377E-03 -1.5592055877654798E-02 isc_orbital_p Cu 1 C 42 4.0796208423264528E-02 2.5912825970661544E-04 1.0739901740114974E-02 6.2421433599156107E-04 6.2897982407899233E-02 1.1339879337824020E-03 1.5156824701289829E-02 2.9102873821297654E-03 3.6407616070778179E-02 isc_orbital_d Cu 1 C 42 -3.3248221260786935E-02 -4.2296929301853872E-04 -5.2391807792371205E-03 -8.0956363297606752E-04 -4.7173360975995247E-02 9.6410248820226843E-04 -1.1522466566660360E-02 1.4307282412148051E-03 -2.3344652969033118E-02 isc_orbital_p Cu 1 C 43 1.3968266245070887E-01 -7.2581641371348661E-03 2.8685250628327091E-02 1.2686047018430065E-03 1.4609065238864047E-01 2.1181189336652354E-03 5.5208835787877185E-02 3.1375471996142129E-02 -9.6060016907024478E-03 isc_orbital_d Cu 1 C 43 -6.9943104771212725E-02 2.8683410932831525E-04 -1.0840572792347541E-02 3.6840640352906726E-03 -6.7679519152155046E-02 -1.0816704195885284E-02 -3.3719395820985459E-02 -9.7225579149465557E-03 8.2710663881031873E-03 isc_orbital_p Cu 1 C 44 7.3602580136989476E-02 -2.6470038941526987E-03 4.1362814117030126E-02 7.1376377823239899E-03 8.1469886095151295E-02 1.1203321062946749E-02 3.7847402986615541E-02 3.5180697404703712E-02 -2.6927771590939363E-02 isc_orbital_d Cu 1 C 44 -4.3747469875922297E-02 4.0616405988951514E-03 -2.9178478282410467E-02 5.6023451023331904E-03 -4.4197916591692053E-02 -1.2392719517096322E-02 -3.5135603092400561E-02 -9.0385207916978197E-03 1.4697939484221968E-02 isc_orbital_p Cu 1 C 45 1.2520362482682390E-01 -5.0813750132039552E-03 1.6287551911072850E-02 3.5972424318363904E-04 1.3395916941977065E-01 -1.0460187965461521E-03 2.0648314016972594E-02 2.6671503957709699E-02 -1.5188066516554036E-02 isc_orbital_d Cu 1 C 45 -6.1522772760021792E-02 -6.8866011362274458E-04 7.5017746320502803E-04 2.4112313936201107E-03 -6.7160012542015826E-02 -9.4345245557837919E-03 -1.6285400055835952E-02 -7.9118244564792082E-03 1.0991205670197339E-02 isc_orbital_p Cu 1 C 46 9.6695341040308247E-02 -2.1986024456952095E-03 1.0306052592789156E-02 5.7080829162271807E-03 8.5982431893013495E-02 5.7591967747565287E-04 1.1728361043194030E-03 2.4419297076797037E-02 -4.6534854037801242E-02 isc_orbital_d Cu 1 C 46 -4.9913881605068287E-02 -5.0609556776811011E-04 6.0028193842096766E-03 7.5064941945668091E-04 -5.2137559220850831E-02 -2.6804937860603088E-03 -1.1891134393542861E-02 -4.4610751269303977E-03 3.0776183681751942E-02 isc_orbital_p Cu 1 C 47 7.6279593023508813E-02 -3.7083221296341480E-03 3.2684434079900786E-02 1.0195619681260915E-02 6.9123387699673661E-02 -1.2917667316917970E-02 1.1441157331089653E-02 2.8570228440893561E-02 -7.4584446636559776E-02 isc_orbital_d Cu 1 C 47 -3.1679947712237359E-02 -2.8341953448821143E-04 -1.4761806668305871E-02 -2.3948203992930979E-03 -3.0960329637804655E-02 6.6286588362956360E-03 -2.2951287701284091E-02 -3.1467669748069249E-03 4.4991670560464027E-02 isc_orbital_p Cu 1 C 48 6.2865889946948056E-02 -9.5046699471488423E-03 5.6460135044580223E-02 4.8455613369328514E-03 6.3028547002359867E-02 1.8236360456501703E-04 3.2279844165747966E-02 3.4363058069101178E-02 -5.6434167564359421E-02 isc_orbital_d Cu 1 C 48 -2.5402342510038072E-02 3.2540601192230781E-03 -3.5067031321864665E-02 1.0726845455503182E-03 -3.1863863174150867E-02 -2.6126307874834794E-03 -3.4102508602204609E-02 -7.4111718959794315E-03 3.2423332604349570E-02 isc_orbital_p Cu 1 C 49 4.2054117331558373E-02 -2.7251095331135068E-03 3.7053702480299255E-03 1.9692587172492407E-03 6.0351509530460028E-02 5.1962533538420425E-04 4.0938374428906099E-03 2.4429328788922204E-03 4.5605410349580329E-02 isc_orbital_d Cu 1 C 49 -3.5690248970301930E-02 -2.2069301347256995E-04 -1.1169594524695193E-04 -3.5153636958861426E-03 -4.7404238106950096E-02 2.5885976224734194E-03 -2.4404346103114854E-03 1.6720447385748579E-03 -3.6060535864662693E-02 isc_orbital_p Cu 1 C 50 1.6301857000188793E-02 1.3478672364361959E-03 1.0503768202429535E-02 -2.2971026591369773E-03 5.9519680412260960E-02 3.7903702593415564E-03 1.5484578945016422E-02 -1.5447068176446949E-03 4.0941988315194466E-02 isc_orbital_d Cu 1 C 50 -1.3804549785768887E-02 -3.7154809271354954E-04 -4.9846677599640586E-03 2.8670100314932370E-03 -4.3265708056895752E-02 -1.0964926852360004E-03 -7.5657369914945306E-03 1.6021357234570434E-03 -2.4087553753791190E-02 isc_orbital_p Cu 1 C 51 -3.8809270762445152E-03 -3.1044193605985915E-03 5.5183008256564506E-03 -2.9574654095601859E-03 5.4301271982628095E-02 5.9817542228032495E-03 -8.9889692271711620E-04 -5.4685434625465993E-03 5.9128648259778642E-02 isc_orbital_d Cu 1 C 51 1.7771293337870756E-03 6.4953096530447887E-04 -5.3378992031656873E-04 3.6970075049552352E-03 -4.2797194847789932E-02 -2.1013158117125639E-04 7.3312246996249742E-03 1.7976786109792724E-03 -3.9990672845809518E-02 isc_orbital_p Cu 1 C 52 1.7337693360946847E-03 -6.4706573910855887E-03 3.5386575391301764E-03 -1.1459834679150010E-03 4.3729580813243386E-02 4.4253412979984525E-03 -9.9692568754867449E-03 -6.9277074603474788E-03 6.9372050668421628E-02 isc_orbital_d Cu 1 C 52 -3.5476904870463829E-03 1.8489849923957720E-03 3.3032837486411935E-03 4.6008725346663204E-04 -4.2841290797394065E-02 1.2269801209665724E-03 1.6681393854511291E-02 1.5704329439125814E-03 -5.3579984016108591E-02 isc_orbital_p Cu 1 C 53 2.3446554760074609E-02 -5.5453811720662504E-03 7.9142607469246122E-04 5.7203797837213674E-04 5.0661626664766590E-02 2.3466024244180842E-03 -7.7214565049047064E-03 -2.7958189907151348E-03 6.3376540757460353E-02 isc_orbital_d Cu 1 C 53 -2.1627457534058717E-02 -1.9677774341270751E-04 3.9944921704605481E-03 -3.7222260099835976E-03 -4.3938794916658128E-02 1.7318154614091369E-03 1.0691358083298571E-02 7.3084845089099358E-04 -5.1278560361516477E-02 isc_orbital_p Cu 1 C 54 7.5940710111562879E-02 4.9052703496656573E-03 2.9128126955670422E-02 3.9952557155058469E-03 5.6619018606603955E-02 -6.5821376522680868E-03 5.1252425741029332E-02 -1.8720934360577160E-03 4.5593518015595191E-02 isc_orbital_d Cu 1 C 54 -5.6547617811790990E-02 -3.4851304089265184E-03 -2.5960032238216323E-02 -5.0522632716279063E-03 -4.1385010169286265E-02 6.5474655988060505E-03 -3.4234662616319245E-02 3.0199001051480190E-03 -2.6521960682005127E-02 isc_orbital_p Cu 1 C 55 3.6371501835833209E-02 7.2592862239195168E-03 3.4576042083057278E-02 7.8350029300531532E-03 6.0828247704287235E-02 -1.4127316947480885E-03 6.1355536620256008E-02 -7.3654253726846497E-03 1.6836699142102955E-02 isc_orbital_d Cu 1 C 55 -2.9435960748129670E-02 -5.5354900501650203E-03 -3.0032105131299246E-02 1.1051897203986009E-03 -4.2405697871595198E-02 -1.4581177151541485E-03 -3.5877701710925379E-02 3.4984769667899644E-03 -4.5729002811521089E-03 isc_orbital_p Cu 1 C 56 2.6601687527061914E-02 1.5297325568492910E-02 3.1221725850026749E-02 1.4413493350522649E-02 4.6135850489208853E-02 -7.3826296193878127E-03 7.7334561102889929E-02 -2.1767941852261233E-02 6.9821538282716263E-03 isc_orbital_d Cu 1 C 56 -2.3791388601023887E-02 -6.4591494241191833E-03 -2.7941250538657536E-02 -1.6081761743125310E-03 -2.6751525505301264E-02 1.9929779443016195E-03 -3.8055250166705128E-02 7.8908414264360661E-03 6.9692585972275503E-03 isc_orbital_p Cu 1 C 57 4.7808020186364583E-02 1.8129138747366144E-02 2.2124404989932820E-02 1.2286192815748829E-02 3.1417416325170179E-02 -1.2600472720346027E-02 7.1341170986102542E-02 -2.3554239188734980E-02 1.7803359170700681E-02 isc_orbital_d Cu 1 C 57 -3.9136690619847897E-02 -4.2072091295584828E-03 -2.1688471141259009E-02 -6.0481016882341998E-03 -1.6864584957635750E-02 9.7090165975449449E-03 -3.4589612577784645E-02 8.2200281342378039E-03 -3.1058709150869708E-03 isc_orbital_p Cu 1 C 58 8.9211902022229284E-02 6.3924068656050406E-03 2.3464233966330357E-02 4.0564374463574844E-03 4.2551883360759789E-02 -8.6564635426089123E-03 5.9192726025819327E-02 -5.6813744659374617E-03 6.2771561160128622E-02 isc_orbital_d Cu 1 C 58 -5.9607112483760966E-02 -2.0500962686070675E-03 -2.3046913513775712E-02 -5.2884418970859989E-03 -2.7572959432671545E-02 7.9473671023611945E-03 -3.4425540321664665E-02 3.1151277707776584E-03 -2.7419201104042487E-02 isc_orbital_p Cu 1 C 59 9.7536220845723887E-02 -1.7471674495376614E-03 -5.2685114819859590E-03 -1.4019369462264236E-02 2.3107763033888729E-02 -5.4921497418454375E-02 -4.2464806840214885E-02 -3.2786536807249571E-02 -5.5031959791490878E-02 isc_orbital_d Cu 1 C 59 -6.2769139745460667E-02 4.3258646043743184E-03 5.3998776571132605E-03 3.0148782356569149E-03 -6.7222629263959032E-03 3.0074249769944033E-02 3.2505903751215109E-03 2.7827098156104093E-02 2.4883100072507582E-02 isc_orbital_p Cu 1 C 60 1.4061529650697555E-01 1.0085649775042650E-02 -3.0514967407110568E-02 1.6381005997825303E-03 4.4553552904303156E-02 1.4312987795772149E-02 -5.1136835852202071E-02 3.5709296896521942E-02 5.4478246478345677E-02 isc_orbital_d Cu 1 C 60 -7.7913972447362659E-02 5.6247412785866806E-03 1.5774312157082582E-02 -2.4473469912091555E-03 -1.3118273087693094E-02 -5.1936053811897850E-03 1.8055220349374297E-02 -6.1394800388978044E-03 -2.0971617510869969E-02 isc_orbital_p Cu 1 C 61 1.2836738054283514E-01 -3.5681618856711339E-03 -1.9875605681445876E-02 -5.7129488751542614E-03 1.1237689842962489E-01 -1.4487735081438625E-02 -2.3052012411189503E-02 -1.1341033829730193E-02 1.2398492816383297E-03 isc_orbital_d Cu 1 C 61 -7.1229181981853545E-02 1.5578088345585309E-03 1.5316542654622116E-02 2.2637190244568679E-03 -5.9855602616937738E-02 7.9695761916363903E-04 9.4344107760734961E-03 9.3497881425686196E-03 -2.2154124245538170E-03 isc_orbital_p Cu 1 C 62 7.0368402045567310E-02 -5.3596057808440014E-03 -5.0239473872403370E-03 -9.6887649921331351E-03 6.9831575863909714E-02 -2.1438474918063439E-03 -1.3289776479028435E-02 1.2035286719938854E-03 2.8342769503528027E-03 isc_orbital_d Cu 1 C 62 -4.9395534160367904E-02 -5.4016865125127030E-04 1.0768486802543449E-02 -2.7323463439430511E-05 -5.2163526310026034E-02 -9.1551098906862314E-04 6.5507433352675580E-03 4.0362720439700520E-03 -3.6761323004372098E-03 isc_orbital_p Cu 1 C 63 1.2714587201261146E-01 1.8472734190727244E-04 -3.7812382243416827E-02 -5.7925892356552886E-03 1.1337397517626741E-01 -1.4266644603214768E-02 -4.4428279869902887E-02 -1.2615589604165558E-02 1.3855856877182021E-02 isc_orbital_d Cu 1 C 63 -6.9830536450655928E-02 3.4062368623961579E-03 2.8671084705567493E-02 2.2556650240706435E-03 -6.3772079652795674E-02 6.5892837170744621E-04 2.1578726889568862E-02 5.8676291458545715E-03 -9.9886252703536051E-03 isc_orbital_p Cu 1 C 64 8.1656942581511877E-02 1.2797126846463364E-02 -6.1667378515977159E-02 -5.0239666616946248E-03 1.1121265584580065E-01 -1.0197960164902561E-02 -5.6627740357225724E-02 1.6790615138735143E-02 2.1990277228576511E-02 isc_orbital_d Cu 1 C 64 -5.7646881915605797E-02 -3.2244975710215232E-03 3.4763367734468732E-02 -1.8489451332624513E-03 -6.7902771916697566E-02 -3.3271906235604254E-03 3.2032539807688359E-02 -3.6937139520003691E-03 -1.8035990935905827E-02 isc_orbital_p Cu 1 C 65 5.6074124026658338E-02 1.0146513449407176E-02 -5.2090429563341943E-02 -1.1852494448052857E-03 9.9304644234553818E-02 -3.0986074198120234E-03 -5.4541619757099653E-02 1.1976505246283655E-02 2.6097742653734868E-02 isc_orbital_d Cu 1 C 65 -4.0694196795423632E-02 -6.0595973377198719E-03 3.4793646382039634E-02 -4.4025435150519465E-03 -6.5149328587399968E-02 -2.8122538761685650E-03 3.5333448486203158E-02 -5.0142003130423610E-03 -1.9887062888429459E-02 isc_orbital_p Cu 1 C 66 4.3497483337516463E-02 2.4941251167479169E-04 -2.2051474618561363E-02 -3.5101257525390816E-03 6.8087132116503316E-02 -5.2842797431382213E-03 -2.3850026767261966E-02 2.3251050731111660E-03 1.2129410181103778E-02 isc_orbital_d Cu 1 C 66 -3.4508198561314686E-02 -2.1079760880375054E-03 1.8771478592817140E-02 -2.9595757648080787E-03 -5.2262404177559577E-02 -3.8217663869524732E-04 1.9612267254961780E-02 -5.3171188440879482E-04 -1.2180476996540046E-02 isc_orbital_p Cu 1 C 67 1.0359778332475746E-01 2.6287345320488683E-03 -3.3391288668005129E-02 5.8600498973335581E-04 6.4516985332155788E-02 1.4364236061489727E-02 -5.4707062734726059E-02 3.4372251784105308E-02 4.2272958151677491E-03 isc_orbital_d Cu 1 C 67 -6.2388214485685517E-02 2.2527371468415540E-03 1.6144021665024079E-02 -1.9011182679092118E-03 -3.4880444203490492E-02 -4.6298814669659492E-03 2.0468795146383851E-02 -1.4688907073783607E-02 2.3781180221592309E-03 isc_orbital_p Cu 1 C 68 1.7116624554660173E-01 1.4281326330486708E-02 -5.0606657989412655E-02 2.4927860680730315E-03 2.6076842176326054E-02 1.7771093005997551E-02 -7.4833931488821614E-02 2.9271894527824544E-02 1.1711772880972798E-01 isc_orbital_d Cu 1 C 68 -7.6112982533802290E-02 5.9241363696297634E-03 2.4943924425037883E-02 -5.5729895483875190E-03 9.9080913933321888E-03 -6.9534452457637626E-03 2.6392297644487868E-02 -1.8699919796568588E-03 -4.0403864914695574E-02 isc_orbital_p Cu 1 C 69 7.5379582888599542E-02 2.2685977284902053E-02 -6.5908492995502402E-02 1.0276580849216486E-02 4.1412201255698354E-02 3.0704177304109081E-02 -8.9689613613504721E-02 4.6626298762132666E-02 6.4545475163070173E-02 isc_orbital_d Cu 1 C 69 -3.6588409637545262E-02 -8.6776497438356606E-03 3.3910212118121966E-02 -1.1335748802907166E-02 5.9552599967747531E-04 -1.2478031411240277E-02 3.5047592430272417E-02 -1.1402951104946711E-02 -2.1763215586016162E-02 isc_orbital_p Cu 1 C 70 6.8521999632260272E-02 2.4821924186418071E-02 -6.7301425938760859E-02 1.6412981096552131E-02 8.2775938194585272E-02 2.3570004960236323E-02 -8.8618412082715953E-02 4.9770274220911584E-02 2.4517080621825411E-02 isc_orbital_d Cu 1 C 70 -2.8585717984112812E-02 -1.1981886995107049E-02 3.8434037876650846E-02 -5.3598835819911837E-03 -2.4476318839781821E-02 -6.4213745148241821E-03 3.9033448124237848E-02 -1.6973535399175132E-02 -8.7627904578810572E-04 isc_orbital_p Cu 1 C 71 8.1690860032067991E-02 1.0764361266751260E-02 -4.4030846201711708E-02 3.7658297366723759E-03 8.4092196157100160E-02 1.7103679763711757E-02 -7.0283643585446809E-02 4.0314959204544851E-02 -6.6810246950365221E-03 isc_orbital_d Cu 1 C 71 -4.6452373765238440E-02 -3.7869064126604176E-03 2.8281224446717823E-02 -1.5508095905374126E-03 -3.8291560816586474E-02 -1.8538520325136166E-03 3.2453188384378079E-02 -1.6857764442044381E-02 1.1956839513020651E-02 isc_orbital_p Cu 1 C 72 9.3542501292219249E-02 7.9302773394170738E-03 3.2116837257434354E-02 -1.1702413565489551E-03 -3.3490861881605043E-02 -6.9277481008908418E-02 -1.7851215413760446E-02 -4.3355863794347881E-02 -5.4481930817158006E-02 isc_orbital_d Cu 1 C 72 -5.3955953449674701E-02 -1.0636293802118276E-02 -1.9296562503854718E-02 -5.0506236742684247E-03 3.0635655015261380E-02 4.2179893403874895E-02 -1.0967320516965981E-02 2.9521360676886817E-02 1.6777482819752571E-02 isc_orbital_p Cu 1 C 73 9.2526707865604074E-02 -7.2902554221377517E-03 -3.5461509315503452E-02 -2.7519395623173300E-02 5.6809351690620805E-02 -6.1932385119439076E-02 -8.6744690816051934E-02 -2.7508631056334519E-02 -9.4466345426431855E-02 isc_orbital_d Cu 1 C 73 -5.0760432128021095E-02 1.2879985835030520E-02 2.9333096262770489E-02 7.5695862890176767E-03 -2.1538610297640457E-02 2.4369586861101387E-02 2.1089171757594286E-02 2.9086193860164759E-02 5.2022433314940227E-02 isc_orbital_p Cu 1 C 74 1.1150649902266897E-01 -6.3962610989374918E-02 -5.0347029561497898E-02 -7.2503355285370066E-02 8.9034651099920481E-02 -1.0958381006437802E-01 -1.2668065081931726E-01 -1.0802074901938843E-01 -2.3782596952204635E-01 isc_orbital_d Cu 1 C 74 -2.0681863826522904E-02 2.0162376953324918E-02 4.4482631286159056E-02 1.3227968383738461E-02 4.7964303859651990E-03 2.8785391204799702E-02 3.3603933857617854E-02 3.8174133128478401E-02 1.2082709128230748E-01 isc_orbital_p Cu 1 C 75 3.0865295553634958E-02 -1.8751513696439362E-02 5.9332957122295700E-02 -1.3196634842618291E-01 -5.9013843855025935E-02 -2.5211573397795545E-01 -4.0339810309717491E-02 -1.6596729150908329E-01 -3.6732215104793131E-01 isc_orbital_d Cu 1 C 75 7.6490355374449204E-03 1.7340588990343228E-03 -9.1607902990350071E-03 5.9220595379094205E-03 8.7407779379188769E-02 8.3374667272666278E-02 3.6870729085142342E-04 7.0070497904303114E-02 1.6738721971349935E-01 isc_orbital_p Cu 1 C 76 1.1057891982851507E-01 2.7874636291818917E-02 1.0044862254912010E-01 -2.5705835954778818E-02 -9.9852851851595967E-02 -1.7917472878778809E-01 1.3572284104199344E-04 -1.0535032619261832E-01 -1.2994733649515744E-01 isc_orbital_d Cu 1 C 76 -1.7284527169024275E-02 -2.6914548107630897E-02 -4.0694119970328728E-02 -1.5032925089920390E-02 8.2696200171564427E-02 7.2794516407875806E-02 -1.8659415915021186E-02 4.7589645638098921E-02 5.6580330298400656E-02 isc_orbital_p Cu 1 C 77 5.4628517312928233E-02 -2.1777283312713648E-04 -6.8259753938580844E-02 4.1969953207145428E-03 1.0145545929796841E-01 -1.1043066418161994E-02 -6.4866382431419733E-02 -1.5669808400910503E-02 2.6012510112079230E-02 isc_orbital_d Cu 1 C 77 -3.2455979745795629E-02 -2.2621073288085105E-04 3.2590481547983212E-02 -7.0125866688226079E-03 -7.0903045758923422E-02 -4.6355334799541613E-03 3.0859164849965724E-02 -1.7344135465793215E-03 -1.1513913729038042E-02 isc_orbital_p Cu 1 C 78 3.3251700995896256E-02 1.4507169728557071E-02 -6.7229281071422398E-02 -6.9943587162402286E-03 1.3135168017019686E-01 -1.0508738837908444E-02 -4.6037864565676517E-02 7.0902470822556088E-02 -2.1788509253915005E-02 isc_orbital_d Cu 1 C 78 -1.0406288665997201E-02 1.5164473302257306E-03 4.0881070000394565E-02 -8.5275141004205399E-03 -4.6011328122303387E-02 -8.9228181416366112E-03 3.4865459244012700E-02 -9.0681389738764631E-04 3.5407966891978617E-03 isc_orbital_p Cu 1 C 79 5.4799115294311238E-02 -1.3059046481943594E-02 -3.1707056885860022E-02 -8.9373868910625834E-03 4.3903758661282814E-02 -1.0490445566246443E-02 -2.2851210078701039E-02 -1.9919981502664091E-02 -1.5712420241141983E-02 isc_orbital_d Cu 1 C 79 -4.6024698914813943E-02 2.2399100065251211E-03 2.4023469789915767E-02 4.0975919018501642E-03 -3.7661367412744062E-02 8.7213025337127287E-03 2.3300817120686684E-02 9.2371233014619508E-03 8.3732608996453291E-03 isc_orbital_p Cu 1 C 80 5.5047277293692846E-02 -4.1078449414935214E-03 -4.9941286502139508E-03 -1.9595685038103485E-03 -2.0197925021830376E-03 -3.6731166057677581E-02 3.7301056296102718E-02 -5.3936523058570551E-02 -4.6289358886357872E-02 isc_orbital_d Cu 1 C 80 -5.4167722152727721E-02 3.5923636632028432E-03 9.4449051585338215E-03 -8.4082295459770066E-04 -1.7150467931094471E-02 2.2617178474744187E-02 -6.9024711303399917E-03 2.8930684172496626E-02 2.9068573316174802E-02 isc_orbital_p Cu 1 C 81 1.1721484020726031E-01 2.1480087289185222E-03 -6.4416838085005002E-03 -3.3257240862087085E-03 1.0467890938171498E-01 2.9044937766457583E-03 1.9501853891688205E-02 -1.7682277208435782E-02 2.4396180815222237E-02 isc_orbital_d Cu 1 C 81 -7.4655018327766817E-02 -6.6375544053832102E-04 1.1644562036260839E-02 3.9135332756378859E-04 -5.8352103636112769E-02 6.2182718007987893E-03 8.8524158867908024E-04 8.7870739136461512E-03 -1.3388914434970728E-02 isc_orbital_p Cu 1 C 82 7.6290526382327042E-02 -3.3437162849463504E-03 -2.5233150344308626E-02 -1.0979746019612964E-02 7.6919313226998742E-02 -3.5187991245845703E-04 -1.7393601828327613E-02 -3.3277628364887773E-03 4.0065853749787536E-02 isc_orbital_d Cu 1 C 82 -5.7451265291557661E-02 -8.5896029736110522E-04 1.7600090287169110E-02 3.7742523894277697E-05 -5.1765994306610996E-02 3.2790463435559379E-03 1.5682351154450665E-02 1.8584526676619735E-03 -2.5820299921271418E-02 isc_orbital_p Cu 1 C 83 1.3093257791940938E-01 -1.2508866099789598E-03 8.3642661801545080E-03 -4.6259737013149421E-03 8.3720200909709219E-02 5.2033921213823324E-03 3.4638456273186381E-02 2.4256246060068666E-03 4.3358517025941679E-02 isc_orbital_d Cu 1 C 83 -7.7183799106167281E-02 -1.8981443624872005E-03 -1.2222812086087778E-03 -4.2237247797852141E-04 -4.8442457900279123E-02 4.1592428935722514E-03 -1.1171095319206075E-02 7.7109912813255960E-04 -1.9185662860267086E-02 isc_orbital_p Cu 1 C 84 7.5724019401099671E-02 -2.8790989776578350E-03 7.9496467399581498E-03 -6.5509028746553724E-03 6.1843801598113993E-02 1.2049522792930327E-03 2.5046691154339034E-02 2.3162103017612262E-03 2.2826960699380318E-02 isc_orbital_d Cu 1 C 84 -5.4292596245495331E-02 2.2234796451003777E-04 -1.5113724668167896E-04 2.0231824865003711E-04 -4.7631431198499274E-02 5.7936527064684498E-04 -8.7064473742709658E-03 -3.3691942359177986E-03 -1.0902929089761841E-02 isc_orbital_p Cu 1 C 85 5.1173573411631028E-02 -7.5150168730792489E-04 -1.4141506926457858E-02 -7.5133338452340413E-03 7.0819198177711304E-02 1.4012222200548853E-03 -5.3136585940640538E-03 3.8311545293608531E-03 3.0672776934100913E-02 isc_orbital_d Cu 1 C 85 -4.1422162827729397E-02 2.4453058634568786E-05 8.8368833675627426E-03 2.0924465659013032E-03 -4.9126894474627501E-02 -1.5573580655016275E-05 6.7760428239366701E-03 -1.9123706764060005E-03 -1.8987936852351655E-02 isc_orbital_p Cu 1 C 86 5.5140586312868251E-02 1.6801701326349500E-03 -2.5128639641956132E-02 -7.1720155218867911E-03 7.0611219254191143E-02 -2.2170507728944944E-03 -2.5081395953094276E-02 1.3744336576435126E-03 3.7793492655239964E-02 isc_orbital_d Cu 1 C 86 -4.4186735644238737E-02 -3.5203196723767368E-04 1.6498395807686531E-02 2.0200715256812603E-03 -4.9961076658776672E-02 2.2529637035318159E-03 1.8170357514940394E-02 -1.7233184273276867E-04 -2.7039571916405162E-02 isc_orbital_p Cu 1 C 87 3.3834706744784691E-02 -2.6586433508198732E-03 1.1714402512989832E-02 3.3933639211426113E-03 4.8708947336861532E-03 -4.4162671567729857E-02 7.5613809522173961E-02 -6.8499476516753963E-02 -9.0179753709761154E-02 isc_orbital_d Cu 1 C 87 -3.6541775428610063E-02 -2.1314602864574718E-03 -7.5485044522361844E-03 -2.6339013166683323E-03 -1.6453327982992115E-02 1.4441245947865245E-02 -2.2286708287394083E-02 3.2767878762893339E-02 6.5626340195127489E-02 isc_orbital_p Cu 1 C 88 6.1118211210198885E-02 -2.3791499111579899E-03 -9.4824350421272366E-03 -2.5999387800022941E-03 -5.3406610247517618E-02 -3.4060800084869981E-02 3.2120430884136811E-02 -6.0395039112633248E-02 -1.5450283020708694E-02 isc_orbital_d Cu 1 C 88 -5.8954621058524205E-02 7.5503948135221023E-03 1.2037505874729995E-02 -1.6626048369006144E-04 1.9142852235010697E-02 2.8825327399296653E-02 -4.1225839258774866E-03 2.4210364516294970E-02 3.7333133198535458E-03 isc_orbital_p Cu 1 C 89 5.2872002648255319E-02 5.5929463505830172E-03 3.4374201986991915E-04 2.0719093080795326E-02 -1.2301523260534231E-01 -5.5538071288345640E-02 5.2578791496332752E-02 -9.2582254251426077E-02 1.1052013256257364E-02 isc_orbital_d Cu 1 C 89 -4.8819251665641605E-02 2.3072597788662296E-03 1.9015301879379167E-04 -7.9360829958461353E-03 7.5795698860022576E-02 3.9886562758953296E-02 -1.3040294491243916E-02 2.3850038712424096E-02 -2.1634659444453729E-03 isc_orbital_p Cu 1 C 90 1.4808063154497064E-02 4.3175631896195700E-02 5.0277915256466056E-02 7.1570027367864178E-02 -1.3615593591088454E-01 -1.0209914721266641E-01 1.1123646061593138E-01 -1.6473217478693730E-01 -3.4017808242204690E-02 isc_orbital_d Cu 1 C 90 -2.2205736583221021E-03 -1.8496176741835322E-02 -2.4632719377779076E-02 -2.4034551936071097E-02 9.6227102650108573E-02 5.4277285028044985E-02 -3.4452764941637397E-02 5.1161779487600818E-02 4.4824840526152758E-02 isc_orbital_p Cu 1 C 91 8.0755401029797193E-04 3.4478929627482648E-02 4.6188132330429642E-02 3.8576312576400304E-02 -3.7305273644468194E-02 -9.3575205587456106E-02 1.3636955413993448E-01 -1.2744351849756166E-01 -1.3090349466881734E-01 isc_orbital_d Cu 1 C 91 4.3127579689620360E-03 -1.5390272136639868E-02 -3.4313623724073969E-02 -1.1321416256218348E-02 3.0297528155588536E-02 2.9542005760523210E-02 -4.3786603844868217E-02 4.9613109024660935E-02 9.4809222074083557E-02 isc_orbital_p Cu 1 C 92 4.3132313167025496E-02 -1.0142892234315441E-02 -3.7904864495980205E-02 -2.7248202390321775E-03 6.4168141575378715E-02 -1.9045467235932561E-03 -3.3834664344386291E-02 -1.5128130464963916E-02 -2.7547918496054220E-02 isc_orbital_d Cu 1 C 92 -3.5627386534437255E-02 3.0748053525120611E-03 3.1680947427331130E-02 -3.5847688842238469E-04 -4.6542051438503582E-02 -1.5174456023339061E-03 2.9473917612388718E-02 5.9059018608009824E-03 1.5206569542918654E-02 isc_orbital_p Cu 1 C 93 5.2667360621035948E-02 -1.4156366761472670E-02 -3.0217780029498192E-02 -1.2512522380896687E-02 3.7897800776940813E-02 -1.2786950424503857E-02 -2.4590291921607922E-02 -1.5709154434235595E-02 4.6019724904923665E-03 isc_orbital_d Cu 1 C 93 -4.9456058063600948E-02 3.6313487752884285E-03 2.7710970009872441E-02 7.1148915354733288E-03 -3.1709523383282069E-02 1.2879379322119727E-02 2.4191710710357459E-02 5.5418462077418988E-03 -1.1224330589859813E-02 isc_orbital_p Cu 1 C 94 5.2360479833132523E-02 -1.6569816627849388E-02 -3.8232741017053720E-02 -8.8080371677100918E-03 5.4494811359104091E-02 -8.2941354146610653E-03 -4.6710709331067989E-02 -1.6290435795282027E-02 2.8968914095008503E-02 isc_orbital_d Cu 1 C 94 -4.0857635138953463E-02 9.4207099774076958E-03 3.3629309547970707E-02 6.1608673835210114E-03 -4.4026597738633093E-02 8.7467834472028053E-03 2.6985266685966885E-02 3.9253789378727632E-03 -2.6134568981672546E-02 isc_orbital_p Cu 1 C 95 5.4178037486586686E-02 -2.6989179486334516E-02 -5.1954414496710712E-02 -1.1520633288905048E-02 1.0271298796317098E-01 5.1057023785840421E-04 -6.6773452277406734E-02 -1.3748075446657390E-02 4.6974878216464261E-02 isc_orbital_d Cu 1 C 95 -3.0674078038726342E-02 1.1363558238002459E-02 3.7792169899572736E-02 3.2423500520198092E-03 -5.9771593244520929E-02 2.9638103412042774E-03 2.9825423327974117E-02 4.7861621526066427E-03 -2.6610250322615298E-02 isc_orbital_p Cu 1 C 96 4.8612343381559293E-02 -2.1455558823723596E-02 -5.4841421154601333E-02 -1.5730573875584502E-02 9.1671209011549376E-02 4.8929751766108968E-03 -6.2046016895494910E-02 -6.3971190343297193E-03 8.3214837357925477E-03 isc_orbital_d Cu 1 C 96 -2.8392987814898064E-02 7.3078982900874369E-03 4.2246893018227705E-02 -4.1222341425027220E-05 -5.8262309947893220E-02 -2.0261612961500848E-03 3.2995415011639335E-02 4.1463606092428185E-03 -6.5186265273360572E-03 isc_orbital_p Cu 1 C 97 1.9576167666035347E-02 -2.8188098502292102E-03 8.4412694585281767E-03 1.4488540802446515E-03 7.4965148230052236E-02 4.5057899197543271E-04 1.1082886721538565E-02 9.3985907024758805E-04 2.9272316654752068E-02 isc_orbital_d Cu 1 C 97 -1.4485684082202948E-02 -6.4588906984725414E-04 -7.0821253644968059E-03 8.5346054023812030E-04 -5.2473591527829544E-02 -3.8138809419180033E-04 -1.0474575807862723E-02 -1.8735242254543631E-04 -1.7859846163485908E-02 isc_orbital_p Cu 1 C 98 3.2555022117166640E-02 -7.0930044720360803E-03 2.6914967305913275E-02 -2.5423734666185777E-03 6.2766218720100520E-02 7.2579771352549814E-03 2.8526540913928377E-02 -1.9203113982168608E-02 4.3178165424023543E-02 isc_orbital_d Cu 1 C 98 -2.4250170821536063E-02 3.3712414312774492E-03 -1.9981262171783958E-02 1.0321742062668613E-03 -5.0271028499748148E-02 9.3447907645291236E-04 -2.4654532665686589E-02 -2.3730590395904688E-03 -1.1673539742479849E-02 isc_orbital_p Cu 1 C 99 1.1227254604229803E-01 -1.0870841194488010E-03 2.2353036372504811E-02 -1.9471893168929210E-04 1.3075153097880732E-01 7.2399283602282826E-03 9.2804577627169538E-02 -2.7008033007183355E-03 -9.6269436487721495E-03 isc_orbital_d Cu 1 C 99 -6.1837037074470982E-02 -1.0706106774841762E-04 -2.0257111803421147E-02 -3.9914165728141019E-03 -7.4989081415387154E-02 7.6353874644928084E-03 -4.3170418985906220E-02 -2.7976513849605001E-03 1.2536792929886523E-02 isc_orbital_p Cu 1 C 100 6.0127057803185294E-02 7.2906031830103184E-03 2.3759660737299491E-02 -1.7914277009487855E-03 6.4126447559543012E-02 3.2528477505637844E-03 7.3513904185753043E-02 4.0545597305744864E-03 -3.2766560212830788E-02 isc_orbital_d Cu 1 C 100 -4.6820886435507900E-02 1.7247906303935619E-05 -1.1300301333360857E-02 -1.7826385773775742E-03 -4.8146141809446798E-02 -7.6253049407490776E-08 -3.1700532679633450E-02 -7.7394222847683271E-03 2.8800756330147479E-02 isc_orbital_p Cu 1 C 101 1.1306022651821426E-01 -8.5796939341802405E-04 3.7610182894833276E-02 -3.8357026141940141E-03 1.3613002565037499E-01 6.4785536760365425E-03 1.0806163959350215E-01 8.6138089064735396E-04 -1.4506736869230397E-02 isc_orbital_d Cu 1 C 101 -5.9291612833816905E-02 2.3979034813219292E-04 -2.6726483343925269E-02 -3.8596816052245938E-03 -7.2191655500162460E-02 6.4682754911891596E-03 -5.3794032520259820E-02 -2.3552322521412272E-03 1.2354901778715430E-02 isc_orbital_p Cu 1 C 102 5.2133473544636010E-02 -7.4194288114564988E-03 3.7846100266913041E-02 -8.5437639160840465E-03 7.6366151776594712E-02 1.9534983609592613E-03 8.2881904305747545E-02 1.1549502566810144E-03 -6.8926626467442006E-03 isc_orbital_d Cu 1 C 102 -3.7522323814302372E-02 2.1609072725088116E-03 -3.7173972214188895E-02 -1.3223480158822811E-03 -5.5170955989226660E-02 1.2326625257174882E-03 -4.5993807878820965E-02 -3.5661592089008772E-03 7.2512120638593752E-03 isc_orbital_p Cu 1 C 103 3.1177115358612617E-02 -6.8350702034067493E-03 4.1158324808055174E-02 -8.2247556004000338E-03 6.0960314042230956E-02 9.2322189868345676E-03 8.9414566931475828E-02 6.2360432079245709E-03 -3.8128343910300332E-03 isc_orbital_d Cu 1 C 103 -2.6615822948031175E-02 5.6218042309096987E-03 -3.9210496106550731E-02 4.4777876545485382E-03 -3.7293117358351939E-02 -8.1708279781429471E-03 -4.3521379137855337E-02 -7.5635274540891704E-03 1.0167676733661337E-02 isc_orbital_p Cu 1 C 104 3.6874165484848904E-02 -8.1801480848352052E-04 3.0936271449062518E-02 -1.3298073339290707E-02 4.6752810216607439E-02 1.5558622761630380E-02 9.1070308027429311E-02 9.8105304279090654E-03 -3.1164695839557825E-02 isc_orbital_d Cu 1 C 104 -3.2408862410152645E-02 3.7348906539858453E-03 -2.5098459245644737E-02 4.2705041286663662E-03 -2.6795850986541234E-02 -1.1802484855601545E-02 -3.8424023701791599E-02 -1.2162354973906562E-02 2.9848461580470352E-02 isc_orbital_p Cu 1 C 105 4.5355673513489368E-02 -4.8955968675548928E-03 2.7698391118075538E-02 -1.8983980260302996E-03 6.1459440192685878E-02 4.1846312791824335E-03 4.3440699376138266E-02 3.7241030851156483E-03 1.4170591441836498E-02 isc_orbital_d Cu 1 C 105 -3.9215983126335938E-02 2.7552153882187055E-03 -2.0042573089092443E-02 4.0844869814944196E-03 -5.0256959630990500E-02 -1.4792976748513598E-03 -2.9363262898245233E-02 -1.9752027111206451E-03 -1.1310055125257458E-02 isc_orbital_p Cu 1 C 106 1.4518640905163256E-02 -1.7215426725727810E-02 4.0816833476937590E-02 -1.2670425440644785E-03 5.4246212279013842E-02 7.8577390097235803E-03 3.1907462910617586E-02 4.0392907252029403E-03 1.9296154051359950E-02 isc_orbital_d Cu 1 C 106 -4.4559805774776768E-03 6.1947698294587666E-03 -2.4362318218352635E-02 6.3450569230508375E-04 -3.8939128195972075E-02 9.1216040179089111E-04 -2.3505810294331381E-02 -3.7156523209292448E-03 -1.3857798403233869E-02 isc_orbital_p Cu 1 C 107 1.8129154961273628E-02 -2.6655022230548209E-02 5.2303775909736137E-02 -9.0153222736893187E-03 4.0325099946569194E-02 1.2571819837901607E-02 3.3017651411781201E-02 2.5224146559917178E-02 3.9909470933751148E-03 isc_orbital_d Cu 1 C 107 -4.3049079174077966E-03 9.3280318286442249E-03 -2.6672657572758864E-02 8.4176150854194439E-03 -2.3482331092138820E-02 -5.1816299504440135E-03 -2.7358186299198149E-02 -6.8983364516088021E-03 -1.1809265467925044E-02 isc_orbital_p Cu 1 C 108 4.0995036405377459E-02 -1.6452402951682075E-02 4.5167773075765423E-02 -8.1834838762982528E-03 3.8873567862547184E-02 1.2123082946567694E-02 3.5974710449644565E-02 4.6625494407744432E-03 2.8548674392288285E-02 isc_orbital_d Cu 1 C 108 -2.7302302917741862E-02 4.5875778503173190E-03 -2.3795504168128794E-02 1.0259385869141926E-02 -2.5470880150987588E-02 -7.6705910581872120E-03 -2.9489563926857108E-02 -7.0172516491155993E-03 -1.6143073914593992E-02 isc_orbital_p Cu 1 C 109 5.0699745225650510E-02 -8.2643320361926956E-03 3.5363591537142747E-02 -3.3719459650360982E-03 5.5362790017527246E-02 5.9808389279220981E-03 4.3345132709733204E-02 8.7880887002433558E-03 2.1289471609145742E-02 isc_orbital_d Cu 1 C 109 -4.1498415854529562E-02 2.5658369698428113E-03 -2.2134400985904364E-02 6.8934991265186124E-03 -4.2018419122645083E-02 -4.8609814256471316E-03 -3.1723648708281878E-02 -4.6526156569693163E-03 -1.6956274126559506E-02 isc_orbital_p Cu 1 C 110 2.8134953176275446E-03 1.0439225879077779E-03 -8.1250300804798278E-03 1.4608417005014785E-03 8.5517439918391794E-02 2.7118643876043670E-03 -1.8177540079556610E-02 1.7165511228795494E-03 5.2671763126758607E-02 isc_orbital_d Cu 1 C 110 4.1428952706599662E-04 -1.0442447882498820E-03 1.2945634903020482E-03 3.0578188513100185E-03 -5.4706934001233956E-02 -1.3290848889854301E-03 8.6748972673205277E-03 -1.9380499447941391E-04 -3.3253312655294423E-02 isc_orbital_p Cu 1 C 111 2.1125921519383199E-02 -3.1942556517081584E-03 1.9793082835210942E-02 6.7216833186427216E-03 6.5323259996789909E-02 -1.6684427532168817E-03 2.4199291494928159E-02 1.6577606886259400E-03 2.8926708291890646E-02 isc_orbital_d Cu 1 C 111 -1.4953157253648302E-02 -1.3201104493014838E-03 -1.2251857989982717E-02 -3.9032399266745251E-03 -4.5714111235504673E-02 2.1209538246887145E-03 -1.8350096140934163E-02 1.0063285714309751E-03 -1.6408309145348837E-02 isc_orbital_p Cu 1 C 112 7.7274346172170596E-03 -2.5906632114277785E-03 1.6023206899598300E-02 1.1075801835349539E-02 5.8977356170922708E-02 -6.1672849732410193E-03 1.0289339184310407E-02 1.7368745556738883E-04 4.7705478568068907E-02 isc_orbital_d Cu 1 C 112 -3.0972749538690516E-03 -1.6638234622585557E-03 -1.0186649843191356E-02 -8.1944978169813092E-03 -4.0291561778861666E-02 4.6644967756536348E-03 -8.2530795092848573E-03 2.1207829380586033E-03 -3.1887377870840276E-02 isc_orbital_p Cu 1 C 113 -9.8322132124237880E-03 -1.0225135424757480E-03 2.3301369967865916E-03 5.0680677581389994E-03 7.1406598459401852E-02 -3.9621311159051646E-03 -1.1628056258312463E-02 -2.1289230579489993E-04 7.5124637217976437E-02 isc_orbital_d Cu 1 C 113 1.0972326562546958E-02 -6.8886220234736840E-04 -3.1624295454982993E-03 -5.1694236997999266E-03 -4.7320246022804685E-02 2.9657046946080898E-03 1.0026838680636243E-02 1.7758008458247224E-03 -4.7423377320645367E-02 isc_orbital_p Cu 1 C 114 -1.4382518458192415E-02 1.6891314785732517E-03 -1.1190715494241534E-02 5.2185553330799433E-04 8.2756802179196357E-02 1.6303272337725989E-03 -2.3456884737350896E-02 2.2756846318674000E-03 7.3914249388419229E-02 isc_orbital_d Cu 1 C 114 1.4516518356232553E-02 -2.1694665393945188E-04 3.3739723560200180E-03 9.3075677446882612E-04 -5.6161174839639970E-02 4.2874539779907451E-04 1.8589243038160098E-02 1.2652748148154834E-03 -4.8057940254608411E-02 isc_orbital_p Cu 1 C 115 3.5613658038559058E-02 -1.2513644742434110E-02 1.9469114249128634E-02 2.0489996895342397E-03 1.7978482399851784E-02 9.1167035117172730E-03 -3.6171319282516535E-03 -3.2680586339954580E-03 1.3690987914973712E-01 isc_orbital_d Cu 1 C 115 -1.4775456126167891E-02 6.6290421170084480E-03 -6.3983955875250775E-03 -7.6904774559348791E-04 -2.2159806129087110E-02 -1.2294723180706965E-04 1.9088301875893345E-03 -1.4344309614439386E-03 -8.7276549346327809E-02 isc_orbital_p Cu 1 C 116 7.9237555774184822E-03 -3.2889494811020742E-02 3.5174684460211617E-02 -2.2776791137873731E-02 -1.4786939768190149E-03 2.0902157663055192E-02 -6.7458344858303222E-03 9.1589930965773995E-03 8.7344758908268719E-02 isc_orbital_d Cu 1 C 116 -1.1881528421521027E-02 1.3852619439896923E-02 -1.3295073343805563E-02 1.8963047635011079E-02 -8.6486011319722271E-03 -5.9158065893865110E-03 -1.7842200994267976E-02 -6.1287416158318621E-03 -6.9853779212416700E-02 isc_orbital_p Cu 1 C 117 -5.2100807243052036E-02 3.1546511954089777E-03 -2.3900348890909962E-03 1.4844148743597045E-02 2.9213673889872893E-02 1.0364615337690921E-02 -3.0455174980846697E-02 6.1680937940169689E-03 6.2313913432290771E-02 isc_orbital_d Cu 1 C 117 3.1806383090657607E-02 -1.3934851600408334E-02 1.6329572706216516E-02 -1.1710736776782579E-02 -4.5791345793366835E-02 -3.0615408466420383E-03 2.1064435735264942E-02 -1.1349352799666021E-03 -6.1143907790401388E-02 isc_orbital_p Cu 1 C 118 -1.8963638108974522E-02 -4.4029363139229429E-03 8.3853121325619517E-03 -6.2811766594683726E-03 6.7980188807196612E-02 4.5441185228700985E-03 5.9900867814556428E-03 1.2533739406097003E-03 7.7698818811704026E-02 isc_orbital_d Cu 1 C 118 1.2518372768794708E-02 2.0278790061490442E-03 -5.9828485313806684E-03 8.7501823890801390E-04 -4.8609774862199293E-02 -1.0300883007216739E-03 5.3194427708059631E-03 -9.7822611513362530E-04 -5.1066777306670627E-02 isc_orbital_p Cu 1 C 119 -5.3744479830463654E-02 -5.2865631948927280E-03 3.5176606364424844E-03 4.3756601893796057E-03 1.3654186927915851E-01 1.3015343899247232E-03 -5.2858799232804891E-02 -4.8485400102556593E-03 1.5254988068938485E-01 isc_orbital_d Cu 1 C 119 3.8956875263248113E-02 -8.9502810438650679E-04 -1.2292853811495025E-03 -4.2244851433660073E-04 -8.0243325930551210E-02 1.2735783953859170E-03 3.0196246208567649E-02 1.5472688355497412E-03 -8.9328216697153920E-02 isc_orbital_p Cu 1 C 120 -6.4421276148832571E-02 -1.2165066696358289E-02 1.4770033406735052E-02 1.6251785433623947E-02 6.6458634143870890E-02 -9.8207178302865770E-04 -1.3539710479416831E-02 -6.7101246450088185E-03 7.6323026097542560E-02 isc_orbital_d Cu 1 C 120 4.7401528277140142E-02 3.1566546678926275E-04 -5.0690263204756477E-03 -4.7612335446079552E-03 -4.6589525482144858E-02 1.5918153664198516E-03 1.1505785188263869E-02 1.9187771853946276E-03 -5.6506619677362119E-02 isc_orbital_p Cu 1 C 121 -5.8253261863214570E-02 2.0168351828987728E-03 -3.0630844398086185E-03 1.9689161145405440E-03 8.9277969707221849E-02 -7.8342887973837372E-03 1.8845693751648788E-03 -1.2925419644538801E-02 1.0323837924708144E-01 isc_orbital_d Cu 1 C 121 4.0474051661340472E-02 -1.2139430165783159E-03 -3.1829185964967759E-03 1.2012634112467629E-03 -5.1082826861458951E-02 1.8142138010767131E-03 6.7913756954257167E-03 2.4935578043062440E-03 -5.8155708804718820E-02 isc_orbital_p Cu 1 C 122 -5.4291280586784264E-02 7.8015061577943069E-03 -7.8889401098054500E-03 1.6472378128531799E-02 8.5111796892861108E-02 -1.8276267298877025E-03 -1.0696521881271757E-02 -1.1059212411167517E-02 1.0806236762245962E-01 isc_orbital_d Cu 1 C 122 3.8335443381004294E-02 -4.6106037562290616E-03 -7.9686125789748597E-04 -6.3956993795442913E-03 -5.1441579141868990E-02 1.4125034813764347E-03 1.3992442091289413E-02 2.3920396584202986E-03 -6.3377335036949839E-02 isc_orbital_p Cu 1 C 123 -3.9883995362215346E-02 -4.7525453560953420E-03 2.1434043128400276E-03 3.8708378445044870E-03 9.8101168518602039E-02 7.0667670936698035E-03 -2.8738904740036261E-02 -3.7319265831797584E-03 1.1943543258259626E-01 isc_orbital_d Cu 1 C 123 3.0536232182043148E-02 2.3462872939594440E-04 -2.3501467326259061E-03 2.3765751917701004E-03 -6.8416861556058930E-02 -4.0218543181934336E-04 2.1680750901419452E-02 -4.3339794706310151E-05 -8.1402668723315141E-02 isc_orbital_p Cu 1 C 124 -5.1979835582757018E-02 -1.6687815646653132E-02 1.6429648371896404E-02 1.7140393331483182E-04 6.4412334824980530E-02 1.8439737338126331E-03 -2.6242098107262359E-03 -4.5307798845836376E-03 7.8847018093787427E-02 isc_orbital_d Cu 1 C 124 3.9693746822665174E-02 3.9895312865717326E-03 -7.2105665127533934E-03 6.1772336640191477E-03 -4.6223142510716006E-02 -2.6348705480887751E-04 2.7558341700798816E-03 -6.4449739665053306E-05 -5.4925747194478236E-02 isc_orbital_p Cu 1 C 125 -2.4792693210724717E-03 -4.8636201921377423E-03 1.1100802417586339E-02 -1.4565314807495395E-02 6.1454308603577389E-02 8.3836043777278015E-03 1.6131391432925225E-02 2.2576779668778838E-03 7.7250466736453721E-02 isc_orbital_d Cu 1 C 125 -1.5084434187608554E-03 3.1608796556293300E-03 -9.9702667715054986E-03 8.4912782709173316E-03 -3.8693812496949129E-02 -4.6814444979347402E-03 -5.0414422737785000E-03 -1.2450071173590333E-03 -4.7306139804944899E-02 isc_orbital_p Cu 1 C 126 -1.0392866088958622E-02 -3.7757366833273418E-03 9.2775032115377364E-03 3.8391850550702016E-04 7.2615095652603601E-02 -1.2545783720255543E-04 1.0832937613995551E-02 7.4438098481508419E-04 5.6373650601653384E-02 isc_orbital_d Cu 1 C 126 5.7068087222849236E-03 1.5575490224590330E-03 -6.5385521577181237E-03 -4.7850419124921368E-03 -5.2254344023886415E-02 2.3412297340984771E-03 -1.1810936184361862E-03 -1.3295468323755231E-03 -3.7826611686547051E-02 isc_orbital_p Cu 1 C 127 1.4563978849049754E-02 -2.0612320066637560E-03 1.6372328207326578E-02 1.7457040307378715E-03 7.4054811848767263E-02 -4.1997416137772665E-04 2.8435678910994897E-02 4.7947892403508103E-03 3.3910113627238572E-02 isc_orbital_d Cu 1 C 127 -1.3274809873312551E-02 1.9722931288704585E-03 -1.1687632480376964E-02 -4.4054553963041648E-03 -5.1267222085842647E-02 2.8381543323915239E-03 -1.7913501492760761E-02 -2.1001987061012952E-03 -1.9669920628258095E-02 isc_orbital_p Cu 1 C 128 2.9085302097346225E-02 -2.7102056190929733E-03 2.1157730232862985E-02 -5.8638105098045238E-03 6.9389624409556608E-02 2.7958571155787845E-03 4.1633869579239154E-02 5.9335981384141265E-03 3.2615901300005481E-02 isc_orbital_d Cu 1 C 128 -2.4605803325817112E-02 2.2981354899866400E-03 -1.5012783314765807E-02 2.1241637955193293E-03 -4.7583837097455520E-02 -1.7635850555531964E-03 -2.7511854215418262E-02 -3.4512618250004228E-03 -1.6169970678647855E-02 isc_orbital_p Cu 1 C 129 2.0770557010886325E-02 -4.5715526316492472E-03 1.7489166464568363E-02 -1.5011812485426211E-02 6.1142737736002956E-02 7.0715916799561039E-03 3.6129984673471352E-02 3.9404659496274849E-03 5.3599046058138866E-02 isc_orbital_d Cu 1 C 129 -1.9204242820664946E-02 2.5650201600928933E-03 -1.4063110815207109E-02 8.6365492576016330E-03 -3.8679014313524655E-02 -5.7747939947049732E-03 -2.0819267771733912E-02 -3.1581141719644028E-03 -3.0545361678002567E-02 isc_orbital_p Cu 1 C 130 -3.2002869048504426E-02 1.1179559417881544E-02 -1.4682358833047449E-03 1.7573076314679682E-02 2.6337811682424573E-03 1.8590225595212638E-02 -2.7896575705316812E-02 1.1382319092459164E-02 6.2801021064615159E-02 isc_orbital_d Cu 1 C 130 1.2367637643516775E-02 -1.6535460568104121E-02 1.7180246968117770E-02 -2.2983290002442452E-02 -2.1655860534624580E-02 -8.1318621378351028E-03 2.2383255346774190E-02 -1.5131446857026933E-03 -5.8589923997100085E-02 isc_orbital_p Cu 1 C 131 -7.6033148676773479E-02 -2.2991246317037271E-03 -1.1830638557988113E-02 8.7778231706462460E-03 2.5620335287387701E-02 6.1099000376446631E-03 -4.4909971571402141E-02 5.6845893105994805E-03 3.0405907042905831E-02 isc_orbital_d Cu 1 C 131 4.7951269065874824E-02 -1.0613347284593110E-02 2.7432807218802788E-02 -7.3972869596052385E-04 -3.8566214647505141E-02 1.8999660900225394E-03 3.3757782337983856E-02 -1.5582318164489872E-03 -3.7275941641161922E-02 isc_orbital_p Cu 1 C 132 -9.4449055455586337E-02 2.8218218937983664E-03 -2.9934169981344579E-02 8.1185368277040815E-03 -1.6564755901781428E-02 1.4987115771455735E-02 -7.7042668690537039E-02 2.2912760657405690E-02 -3.1820095099792021E-02 isc_orbital_d Cu 1 C 132 5.4623666575501349E-02 -1.5918695234440526E-02 4.2876977417006842E-02 -6.6486618874576518E-03 -6.8444099459122444E-03 -4.0994115771617821E-04 5.4055893476536512E-02 -7.3666873848179833E-03 6.8437926735389759E-03 isc_orbital_p Cu 1 C 133 -6.3814423094216810E-02 2.3856526029912183E-02 -2.8647147577165317E-02 2.4825326186330543E-02 -5.4271337465778821E-02 3.7762988557704789E-02 -6.4825336237598299E-02 3.4831221029563895E-02 -3.0341371804086071E-02 isc_orbital_d Cu 1 C 133 2.6086068613954756E-02 -2.2777006515600134E-02 3.8667492248850709E-02 -3.0921907718015458E-02 2.1886173990794677E-02 -2.0283196631397455E-02 4.8837121317327141E-02 -1.7668099700564238E-02 7.5991109574886310E-03 isc_orbital_p Cu 1 C 134 -2.6491797177461592E-02 1.9191225653160580E-02 -9.9209422055285771E-03 2.6452355558335340E-02 -4.0825307007353241E-02 3.0912003536207346E-02 -3.5771776365370322E-02 1.5989326166961894E-02 2.8456828183630992E-02 isc_orbital_d Cu 1 C 134 2.9850576421418572E-03 -1.7952039172782295E-02 2.5039430310367598E-02 -3.1960265590154385E-02 1.1483609252271905E-02 -1.7163338578595665E-02 3.2020918741280706E-02 -8.3290000533718135E-03 -3.5380366581301392E-02 isc_orbital_p Cu 1 C 135 2.7069162397720746E-02 9.4516855189595676E-03 -2.1472528768337627E-02 4.4647846501023186E-03 7.5162810637789387E-02 9.5686208974158533E-03 -3.8041973157149633E-02 5.7283881373510369E-03 1.4727679852792361E-01 isc_orbital_d Cu 1 C 135 -1.3505233043188366E-02 -6.2860534560914699E-03 9.1266357304155745E-03 -4.4883745068174941E-03 -4.7425048076424010E-02 -2.6149980006955125E-03 2.3982506889674411E-02 2.0406724924864469E-03 -9.1716106145500645E-02 isc_orbital_p Cu 1 C 136 -2.8586367441436288E-02 -1.9560703540470414E-02 -3.6966314995277444E-02 -4.3505275173747845E-02 6.3007954994401899E-02 -9.5468633784129460E-03 -3.9686866620968569E-02 -1.5335850529791389E-02 1.2211574557152099E-01 isc_orbital_d Cu 1 C 136 1.8938899999392699E-02 1.8056752431033749E-02 1.5474835228328035E-02 2.3497032512723295E-02 -2.3656160561349334E-02 5.6794169622578130E-03 2.0627958676011037E-02 3.1790165369811199E-03 -6.9782684523247734E-02 isc_orbital_p Cu 1 C 137 7.1186510458839392E-02 1.5215247670867127E-02 -9.3750706015617788E-03 2.0368450346524105E-03 3.2993012218608522E-02 8.7721752288742860E-03 4.6215946144804090E-03 -2.3609110952374314E-02 2.2646067991667923E-01 isc_orbital_d Cu 1 C 137 -2.0115820965131311E-02 -3.1916861023279035E-03 -3.4217878120718520E-03 -4.4071531732458296E-03 -1.3274916242187983E-02 -8.8747447766650094E-04 2.0964675531260986E-03 -5.6654791802161287E-03 -9.9965673203142966E-02 isc_orbital_p Cu 1 C 138 2.2190197125879752E-03 1.7690236996595551E-02 9.1606535105653968E-03 1.2215621368978654E-02 4.9150533709296264E-02 5.6486246583885109E-03 2.3745755384758725E-02 -8.9272766824601037E-03 1.2307637196347287E-01 isc_orbital_d Cu 1 C 138 3.1732890414570745E-03 -1.3248883123893754E-02 -9.2485138646555345E-03 -4.5998420193600134E-03 -2.9811122928003860E-02 3.2686581478615686E-04 -6.2213067658511163E-03 2.3356651845688367E-04 -7.5489492711932310E-02 isc_orbital_p Cu 1 C 139 1.1208391955059484E-01 2.0020609382300235E-02 -1.4557277016076665E-02 6.3948934493140369E-03 -1.0658119630727362E-02 1.0658849726390958E-02 8.1761896473857218E-03 -3.4340247695981929E-02 2.5955964744899634E-01 isc_orbital_d Cu 1 C 139 -3.4583166607598026E-02 -3.2786829000773822E-03 -3.9207900875873163E-03 -8.5081821272325886E-03 2.7038086725267464E-02 -2.8642055938189483E-03 -1.4296856650539932E-03 -7.3108616068441063E-03 -9.7946643081753229E-02 isc_orbital_p Cu 1 C 140 3.0258875054675522E-02 4.5424525422403245E-02 -1.2493111269902366E-02 3.7913330221824158E-02 -4.2405970179088565E-02 5.7045556076145611E-03 3.9052431395106176E-02 -3.5394550171696931E-02 1.3769714644467798E-01 isc_orbital_d Cu 1 C 140 -1.3340574509022846E-02 -1.0900720117878883E-02 -1.0713991317030422E-02 -1.9561886045289020E-02 4.7372689133265145E-02 5.8104528851826904E-04 -2.2146408378699918E-02 5.3720573740812334E-03 -5.7489039839353523E-02 isc_orbital_p Cu 1 C 141 -7.6046839551778857E-03 3.9815796605178810E-02 1.1414963988293999E-02 4.4356363392559606E-02 4.1111103260292403E-03 -3.2458169253980844E-03 7.3498732595019170E-02 -4.6696191931702900E-02 1.0506272764844414E-01 isc_orbital_d Cu 1 C 141 5.8350395183030257E-03 -1.8129577442402234E-02 -1.9469796148158486E-02 -1.3341017305166961E-02 1.1474663798510854E-02 3.9821156297833804E-03 -3.6468866280064946E-02 1.7695443105301918E-02 -3.4838835973705053E-02 isc_orbital_p Cu 1 C 142 -1.4443716099216068E-02 3.1720766026861143E-02 1.2469223759972217E-02 2.3716511961812077E-02 4.3814172253020610E-02 1.1634882515904289E-03 4.5824503612186193E-02 -2.3235979083865980E-02 1.0301005105433260E-01 isc_orbital_d Cu 1 C 142 7.7863424359556873E-03 -1.8415555018528838E-02 -1.7898962306392364E-02 -5.4785616197491858E-03 -2.2563729020996463E-02 1.2638677793158117E-03 -2.4470997500172821E-02 9.8087191702338622E-03 -5.1808500748021111E-02 isc_orbital_p Cu 1 C 143 -7.9143526601260047E-02 -2.4352006643364843E-02 -3.8952449355914610E-02 -5.2748753329178853E-02 8.4579396370013743E-02 -4.3581023772763508E-03 -2.5859783814907146E-02 -6.1395874229262029E-03 1.4737125386398245E-01 isc_orbital_d Cu 1 C 143 5.5482513234417427E-02 2.1640903352815936E-02 1.1687052886763399E-02 2.3012000994897308E-02 -2.6587976894226602E-02 3.6810124108852104E-03 6.3156078104665758E-03 -9.8226433219581019E-04 -6.1669972292270829E-02 isc_orbital_p Cu 1 C 144 5.0498818606412726E-04 -1.8571090490142342E-02 -5.4783858453877295E-02 -4.9864274348940564E-02 5.6107389064304215E-02 -2.3195128347813957E-02 -7.2160800326569491E-02 -2.0509561636796750E-02 9.9574448367638541E-02 isc_orbital_d Cu 1 C 144 -9.6325240664637982E-04 1.5224658048629521E-02 2.6015957378848747E-02 2.6369707842555361E-02 -1.4003816152422932E-02 1.3090681961907434E-02 3.9682622810887469E-02 1.2250290418713065E-02 -5.3793538473088230E-02 isc_orbital_p Cu 1 C 145 -6.0492114671224992E-03 -2.6168520595172856E-02 -8.7996016717221001E-02 -8.1278599929252626E-02 6.7595971780353523E-02 -3.3692769926762470E-02 -1.3505548207961462E-01 -2.4269472325225961E-02 8.7696874868709598E-02 isc_orbital_d Cu 1 C 145 1.2280751081995786E-02 1.6400925678987339E-02 3.6103808349039451E-02 3.2465203303452948E-02 -1.6326423665452199E-03 2.1242433868471588E-02 5.9089239720140317E-02 2.1744650752216533E-02 -1.4527834490255369E-02 isc_orbital_p Cu 1 C 146 -9.9064057052880836E-02 -2.5637473345743962E-02 -1.3142002764571595E-01 -6.2464770902931538E-02 9.6544629100284607E-02 -6.4191842389621334E-02 -1.3859467723759819E-01 -5.1016693819441343E-02 7.4163419673522427E-02 isc_orbital_d Cu 1 C 146 7.5210786429114135E-02 1.8414441271797706E-02 4.9674142717418650E-02 3.3904966957183216E-02 2.2513218270343192E-03 1.8573121933151589E-02 6.8471724676631346E-02 1.6263533802013858E-02 5.6751961665894631E-03 isc_orbital_p Cu 1 C 147 -1.4259120037979489E-01 -2.9685997682326125E-02 -9.0795491263371525E-02 -6.0022522249502760E-02 1.2582006704585133E-01 -1.5263582511091660E-02 -7.0005607024644104E-02 -1.3966152966047618E-02 1.5187300555535244E-01 isc_orbital_d Cu 1 C 147 1.0229953214732435E-01 1.9306697462708081E-02 2.9442218001353535E-02 2.1635287400677820E-02 -1.2594034885801044E-02 7.1513121045198276E-03 2.2450138217727719E-02 3.3206881726814347E-03 -3.2883620104847397E-02 isc_orbital_p Cu 1 C 148 4.1041136835972138E-02 -9.8330583185656439E-04 -6.3151117164319242E-03 -2.3484103931152721E-03 7.0697496809041929E-02 8.2535566609234605E-03 -2.0642129502798593E-02 5.8735142590654391E-03 1.2495338722083525E-01 isc_orbital_d Cu 1 C 148 -1.8532007805386233E-02 -2.6481736814565719E-03 4.1309242911908243E-03 8.8848582802245459E-04 -4.8339715333970669E-02 -1.6780512805760564E-03 1.5980497910051669E-02 1.5452831587874623E-03 -7.4772502019938750E-02 isc_orbital_p Cu 1 C 149 1.0092877445795915E-03 3.1131457408550070E-02 -3.2484843224810198E-02 1.3779764367791868E-02 6.9740815914241888E-02 1.6433644049187273E-02 -4.2702715003925439E-02 1.0908354712485090E-02 1.2603538488806620E-01 isc_orbital_d Cu 1 C 149 2.1660777636240401E-03 -1.3466193998451458E-02 1.4333429358024971E-02 -8.1340868389828905E-03 -3.4714337428088528E-02 -4.3534044312563518E-03 2.5271322198646268E-02 -3.2507352244247451E-03 -6.7226542289977417E-02 isc_orbital_p Cu 1 C 150 3.9278853196137564E-03 2.9635336820696263E-02 -4.1602018939309496E-02 1.3192786691238060E-02 1.0013637850111685E-01 1.7532106798086686E-02 -6.2019553458345388E-02 1.8893718621777703E-02 1.0958224301917195E-01 isc_orbital_d Cu 1 C 150 -9.0195274747537459E-04 -1.3143884930682376E-02 1.8985214314517156E-02 -4.0523721202083167E-03 -5.6358429881551951E-02 -2.7080075276786570E-03 3.9462248593722903E-02 -9.5752017161283582E-03 -5.8107826757931261E-02 isc_orbital_p Cu 1 C 151 2.1813335633655156E-02 9.4434717899298890E-03 -1.7545353477666552E-02 3.5794690312709234E-03 8.4724234015606095E-02 9.8570157244035391E-03 -2.9626973638602595E-02 1.2794966897111799E-02 7.4305051703517810E-02 isc_orbital_d Cu 1 C 151 -1.4143705540338430E-02 -5.1438342739392635E-03 9.3562138412563011E-03 -2.2560528030611910E-03 -5.4281817913256619E-02 -1.6151578458722287E-03 1.9031494397444410E-02 -5.5649540258774317E-03 -4.5707546272393068E-02 isc_orbital_p Cu 1 C 152 2.8162840983735990E-02 -4.1077049194710575E-04 -3.3000429205494158E-03 -2.8441911385414364E-03 6.9240897713868668E-02 6.9425246339474321E-03 -1.0760637549501384E-02 4.7571846298105121E-03 7.4140060738621699E-02 isc_orbital_d Cu 1 C 152 -1.7942934807432559E-02 -2.1420328362744463E-03 2.7837716572771025E-03 1.4193257649383248E-03 -4.5862803509511205E-02 -2.0989959036515418E-03 7.7673905846478621E-03 -2.2602193641011511E-03 -4.7436418929847853E-02 isc_orbital_p Cu 1 O 1 6.0445095363399282E-01 -1.6414056531532992E+00 -1.5885245182452941E+00 4.7835014797165734E+00 1.8700288946280008E+01 4.9266022171042056E+00 -5.7918219466679055E-01 1.2180863213200720E+01 2.8544979772211629E+00 isc_orbital_d Cu 1 O 1 4.5128470603006482E-01 -1.5746066430104486E-01 4.7721862158854972E-01 -9.0559729218820828E-02 -1.2131410694408264E-01 -9.4820456480558285E-02 5.2144203868990402E-01 -1.5914068459423364E-01 2.6212874397245239E-01 isc_orbital_p Cu 1 O 2 9.3097979560714683E-01 2.4678379669940704E+00 3.6214401844916395E+00 3.7136044899097289E+00 3.4811822802647039E+00 -7.3898755737097801E+00 2.1005139445670107E+00 5.6010753023931432E+00 4.8083922147785509E+00 isc_orbital_d Cu 1 O 2 8.2270211157075709E-02 -2.7466739796581285E-01 -2.6221093838771498E-02 -3.6116313469334455E-01 4.7786800087608289E-01 -1.1415082493682798E-03 -8.8104689764467295E-02 8.7628948566802964E-02 -1.0756287817698520E-01 isc_orbital_p Cu 1 O 3 7.6438533828355235E-02 -1.0322789060738391E-02 5.2792084238066771E-02 1.4070537412327878E-02 2.7264021122505991E-02 -7.6467309193428493E-03 4.0167553557532376E-02 -9.7875218480624228E-03 -1.0189714140142633E-02 isc_orbital_d Cu 1 O 3 -5.0622061556342003E-02 -3.2216500351095259E-03 -2.6221899925755222E-02 -5.5649372033893989E-03 -1.4147792852590747E-02 1.0484623481318990E-02 -2.6817443673758264E-02 -1.0959385892075108E-03 -1.2664980374221100E-02 isc_orbital_p Cu 1 O 4 7.4178573709454604E-02 -4.8773165861076421E-03 3.0426099315454175E-02 1.9198136047408011E-03 5.0923367759373832E-02 -3.8971144603332522E-02 4.4545704435322339E-02 -1.9169047434328612E-03 -3.8416171608241755E-02 isc_orbital_d Cu 1 O 4 -5.4883994339865613E-02 -9.2556076252880721E-04 -1.8353285622883783E-02 -6.6739228367390408E-04 -4.6748774328193916E-02 1.2237825844600798E-04 -3.4917751320070557E-02 9.4926720149490842E-03 7.7419480104291526E-03 isc_orbital_p Cu 1 O 5 3.3085437137048403E-02 2.5798929709289851E-02 -4.6054414497202947E-02 1.2650804120329283E-02 1.4220047555276971E-01 1.0954811100733732E-02 -3.8614654000991101E-02 -4.8087033940797969E-02 4.0684284142600689E-02 isc_orbital_d Cu 1 O 5 -2.5768990239424815E-02 -3.2106816584811858E-03 2.6594882053594237E-02 -1.3814029988837161E-03 -6.1928953983544963E-02 -5.8742740700710094E-03 2.9218844454252092E-02 -3.0630021782332762E-03 -1.4413280560478756E-02 isc_orbital_p Cu 1 O 6 1.2384832528456503E-01 6.9978139186528926E-02 -1.2247244158676424E-01 8.8341704371419333E-02 1.7833704106018253E-01 -1.0952101475819408E-01 -8.7687398896115099E-02 -1.0085045581174651E-01 -3.3451158175387873E-02 isc_orbital_d Cu 1 O 6 -4.7743115193879714E-02 -1.0299315720584896E-04 2.4355324104999722E-02 -4.6955858481004540E-03 -6.8801246951916722E-02 -6.1213322182964401E-04 1.6717454166692743E-02 -2.4447471977884416E-03 3.1920054569360146E-03 isc_orbital_p Cu 1 O 7 1.1733090533063071E-02 -1.2669918672756655E-02 3.3339744759095992E-02 2.0867728524916151E-02 2.7340264845803396E-02 1.2298164422418706E-02 1.3686681261979437E-02 -2.0581512507183534E-02 1.1064767811009259E-01 isc_orbital_d Cu 1 O 7 8.7793536701293810E-03 -2.8225016059997762E-03 -8.0952726273125792E-03 -8.1376851590498624E-04 -3.1121579311700516E-02 7.3142917940973297E-04 -2.4784788316727776E-03 4.2118332412379158E-03 -6.6981027617450131E-02 isc_orbital_p Cu 1 O 8 8.9643162893153772E-03 -1.6371459006136815E-02 1.2514618063461651E-02 -1.6649206495620704E-02 2.4340830046001811E-02 5.9810673013903767E-03 -5.7390784240571799E-03 -6.4821518271776981E-03 1.1145131603585375E-01 isc_orbital_d Cu 1 O 8 -4.1020003023768794E-03 6.9779686094253897E-03 -1.9164678787094063E-03 1.0626771958677553E-03 -3.6609231854003353E-02 -5.0989717670926532E-04 1.7274850890861143E-02 9.7361324204589463E-04 -9.0452284591239274E-02 isc_orbital_p Cu 1 F 1 -1.1163408763367300E+00 -3.6498490544004856E+00 4.8804173710277499E-01 1.0970703986516557E+00 -4.0027354542389109E+00 -3.5443116785273060E-01 -1.0844125469445500E+00 -6.2278619020547339E+00 5.6550325633592846E-01 isc_orbital_d Cu 1 F 1 1.1186809225314912E-01 -9.2880609889696750E-02 4.4486690976306878E-02 -5.4154978225171534E-02 -3.6333342801206460E-02 -9.4441882928370923E-03 1.9578948422253394E-02 -1.3009454725404889E-03 -8.5002432951853765E-02 isc_orbital_p Cu 1 F 2 2.8894289192243500E-01 1.9066925856879455E+00 -1.8527327489845494E-01 -5.4255537375214571E+00 -5.4760287701472663E+00 2.2529433117849536E+00 -1.9791743543761875E+00 -2.3434424538294962E-01 7.0137067468741909E-01 isc_orbital_d Cu 1 F 2 -2.5941364722392026E-02 -6.7038875875993512E-02 3.7221092173906033E-02 -1.0733897138068194E-01 6.3069577879434610E-02 -4.8286724649831143E-02 5.0446574016222635E-02 -3.8951465382218060E-02 -8.6185981585650176E-02 isc_orbital_p Cu 1 F 3 6.0652527999751522E-02 2.6530091324033167E-02 5.7786823683441513E-02 -2.5453980169032053E-03 9.4586565910775425E-02 -9.1573866798197821E-03 7.1746390460597817E-02 5.0427597182837154E-03 2.6607168160415615E-02 isc_orbital_d Cu 1 F 3 -4.1859688720948432E-02 -6.4915444578774470E-03 -3.2457811689863968E-02 -5.4252672953076057E-03 -4.5812381830759530E-02 4.7745336109048997E-03 -3.5314530887256876E-02 2.2186501623716612E-03 -1.4472164987553519E-02 isc_orbital_p Cu 1 F 4 1.8007166776705084E-02 1.8846977734651309E-02 5.5378930406375565E-02 -2.0017936288977199E-03 6.9313150157789397E-02 8.6938459360342657E-04 5.3077892851108206E-02 2.1245525193079366E-02 -2.5951803154232449E-02 isc_orbital_d Cu 1 F 4 -2.0397633842546725E-02 -4.6822893148065889E-03 -3.4185963899028761E-02 -1.1000926768785998E-03 -3.2870353251568327E-02 -9.8049892319761905E-04 -4.0156468925307581E-02 3.5180111064791182E-03 1.2424090065054632E-02 isc_orbital_p Cu 1 F 5 1.5236919240931643E-01 6.0967891684223785E-02 -4.7815631121294465E-02 2.3235113793120064E-02 9.5789554610193284E-02 1.1109093032192039E-02 -7.8045137399988945E-02 4.8995564212049564E-02 -5.2100970305065587E-02 isc_orbital_d Cu 1 F 5 -3.7436625145351898E-02 -1.1668749804158053E-04 3.0524995004537113E-02 -3.2766077585529535E-03 -5.2541999945316512E-02 -4.6060807840367845E-03 3.7969482379840075E-02 -4.4693447463794788E-04 2.4864008161922309E-02 isc_orbital_p Cu 1 F 6 3.9631114412343578E-02 7.2918723878455272E-02 -7.7796269516111322E-02 -4.2379591139517364E-03 1.1993652162051686E-01 -2.7714540522579077E-02 -1.1518969676793611E-02 9.9809588387995335E-02 -2.8547623771373862E-02 isc_orbital_d Cu 1 F 6 -2.9366294604666072E-02 5.2465561943532291E-03 3.9541388426066214E-02 7.9612167477064646E-03 -5.0698144047228944E-02 1.3724576697176966E-02 3.7902637573679988E-02 4.6246808285529736E-03 -2.4803164699483344E-03 isc_orbital_p Cu 1 F 7 1.4857188918538902E-01 -2.0180534120570106E-02 7.7800451366858120E-02 -5.0433818247063472E-02 -9.3656910874736460E-02 1.5134074902922592E-02 -2.2224679217850332E-02 6.8129000300837291E-03 2.1952558588533727E-01 isc_orbital_d Cu 1 F 7 -4.3787165663281162E-02 8.8348068969837500E-03 -7.8096404556980657E-03 1.8134298486491132E-02 3.7143447487260985E-02 -4.2482057437201936E-03 -3.6677921859363838E-04 2.3836837265583510E-03 -9.5483580010716135E-02 isc_orbital_p Cu 1 F 8 -2.8759102604678729E-02 -2.2812602892231922E-02 4.4334075802948340E-02 -2.9199817750814788E-02 1.0797660698772731E-02 2.8383902483368317E-02 -2.8015488511032801E-02 1.0878947089825963E-02 8.3379531552002159E-02 isc_orbital_d Cu 1 F 8 2.4896574529697256E-02 2.4302761008630356E-02 -1.6501507278012764E-02 1.2710458324405776E-02 -1.3680741835418531E-02 -4.0534684376939906E-03 -1.2661284511642286E-02 -5.8365701674504052E-03 -5.2340271441984366E-02 isc_orbital_p Cu 1 P 1 1.3716730411080764E+00 4.7585902443295014E-01 1.3575232225087092E-01 -3.4311085502362482E-01 5.0581829984866529E+00 3.0736874724630439E+00 7.1646695288706458E-02 1.7121079256405793E+00 5.0018152992034253E+00 isc_orbital_d Cu 1 P 1 4.3876137069581744E-01 2.2679268769562963E-01 -2.0264642718571302E-01 2.1771400032056737E-01 9.6521218682779353E-02 -8.1286831327230219E-02 -1.9250159987557652E-01 -8.0517581507270272E-02 4.6635436740381050E-02 isc_orbital_p Cu 1 P 2 3.5931424748355609E+00 -3.9186675564910145E-01 -5.9252335256718580E-01 -3.9134715422119376E-01 5.1209910353990926E+00 3.4458081309360971E+00 -8.3037645680583982E-01 2.7284473004299103E+00 6.1584097045127590E+00 isc_orbital_d Cu 1 P 2 -3.4357224213765174E-03 1.3003512786487939E-01 -1.0771527943644334E-01 1.3797099822104034E-01 3.6628537584839577E-01 -2.9967185821512365E-01 -1.1492823933557872E-01 -2.9497119830899432E-01 2.1050520579650547E-01 isc_orbital_p Cu 1 P 3 1.0371462522151544E-01 -1.2102565214324193E-02 -3.7655071666797928E-02 -7.4330897790853018E-03 4.2931136631157142E-02 -1.3532928158645770E-02 -2.7822947461643752E-02 -1.2618312873482414E-02 -1.4327788807765704E-02 isc_orbital_d Cu 1 P 3 -6.7669100900157791E-02 2.9920593057306756E-03 7.4979046280032029E-03 8.6444821613657302E-04 -2.5533597500774802E-02 7.6278039846105934E-03 3.2716363086719856E-03 7.3735931415356715E-03 -1.8418628531093237E-03 isc_orbital_p Cu 1 P 4 7.3200140473389672E-02 8.9585450951524723E-04 1.9733048279696679E-02 6.1541080013074890E-03 8.4294111187167051E-02 5.3391667213869166E-03 3.5124948056061867E-02 1.2273562656404826E-02 7.8004730023968315E-03 isc_orbital_d Cu 1 P 4 -5.4378009045149917E-02 -8.6244853105523259E-04 -1.5405087306707326E-02 -1.0562570397853153E-03 -5.2036498682553584E-02 1.1006655683345791E-03 -2.4610125514220812E-02 -1.5471044080474583E-03 -1.2765647463021555E-02 isc_orbital_p Cu 1 P 5 3.9202541512969293E-02 -6.4377871756757356E-03 7.6370788297964801E-03 5.9748426545127645E-03 6.6633138154424995E-02 6.2656087996533797E-05 2.6876757226428849E-02 1.5368101845249829E-02 8.1356585804483964E-04 isc_orbital_d Cu 1 P 5 -3.2043724040378176E-02 -1.3726037339819540E-05 -9.2046498467323289E-03 -5.2127083580032099E-04 -5.4918064408271128E-02 1.8460829631124678E-03 -1.7331048500234907E-02 -5.7777392367144734E-04 -2.9855333679007232E-03 isc_orbital_p Cu 1 P 6 7.7550555824301343E-02 -5.9672000543739452E-03 -3.1945814404087086E-02 -1.4542117770685170E-02 6.0945521698919175E-02 -3.6676979581091576E-02 5.5722002292772138E-03 -3.2551137191264748E-02 -2.1365943107191053E-02 isc_orbital_d Cu 1 P 6 -5.7477924329298657E-02 6.7631021701334215E-04 1.1737299831864693E-02 2.1409902633783878E-03 -4.6868407012526918E-02 5.5263715438178184E-03 5.0297575023478432E-03 1.2826771693542178E-02 9.6256432790529992E-03 isc_orbital_p Cu 1 P 7 -5.6890424215542013E-04 -1.7776808436385527E-03 -1.3245095424277993E-02 -2.9037355911116600E-02 5.0161701351708450E-02 9.2589984808204295E-06 -2.6779915117902099E-02 -2.8844334616082677E-04 1.2132859777134153E-01 isc_orbital_d Cu 1 P 7 3.4073295486166974E-03 4.0102034320430007E-03 4.0201135323818379E-03 5.3171125115829797E-03 -3.4885621980991884E-02 2.3755291072194291E-04 1.2424630252839183E-02 9.2392405292554265E-04 -8.2838029055095200E-02 isc_orbital_p Cu 1 P 8 -4.4987427890473511E-02 -1.6572034547949440E-03 4.6293039407315686E-03 6.3208167163396802E-03 1.3765964024129285E-01 6.6119019186911291E-03 -6.9828614287453489E-02 -3.5089325918006138E-04 1.8436432724117902E-01 isc_orbital_d Cu 1 P 8 2.5961850897187673E-02 -3.1036909587802090E-03 1.5227883287832725E-03 -1.9136258115077288E-03 -6.0003291433154402E-02 -8.6101445880461844E-04 1.7308163280421354E-02 -4.5682012038889344E-04 -7.4776709690634213E-02 isc_orbital_p Cu 1 Cu 1 -2.7010061600835625E+03 6.7078914388264295E+01 -6.2773753988641218E+01 6.8855933191752214E+01 -2.8039935473511737E+03 -1.0439391416717635E+02 -6.2797355409159373E+01 -1.0233700639274520E+02 -2.9147875827636849E+03 isc_orbital_d Cu 1 Cu 1 8.0276350685040256E+01 2.7974017266919604E-01 -1.5183812287351942E-01 2.7548266593480658E-01 7.9981821218692659E+01 -2.3952002695850114E-01 -5.2078616865565308E-02 -2.2494851790361325E-01 7.9868420350142060E+01 isc_orbital_p Cu 1 Cu 2 7.3760849869629408E-01 3.0615417829130697E-02 -3.9524817495606651E-03 2.1859950206228343E-02 -4.1940666118197051E-02 -7.0199977224320934E-02 7.6936197354323860E-02 -8.8204851791020292E-02 7.1708546577981758E-01 isc_orbital_d Cu 1 Cu 2 -1.0189728864198257E-01 8.9877727799278441E-04 -1.0156412927557822E-02 -1.6930945092963805E-03 -3.7248955886620916E-02 4.5468233833644385E-03 -1.9686642313444316E-02 2.4374012030270648E-03 -4.1433030903867005E-02 isc_orbital_p Cu 1 Cu 3 -1.0025551339077779E-01 -3.4575993457997563E-02 -1.5364986071459821E-02 -4.3607706520346762E-02 -2.1021887278295112E-01 3.0806612566064328E-02 -1.1082045485540110E-02 -1.3742693486036264E-02 3.1865684786624954E-01 isc_orbital_d Cu 1 Cu 3 -4.4008393609461141E-02 -1.0147400701908348E-03 6.4181636617665454E-03 8.9328089663373784E-04 -5.9757006861136046E-02 -1.7854484396468198E-03 8.4196402421459393E-04 2.9357861034585769E-03 3.3373364766033174E-03 isc_orbital_p Cu 1 Cu 4 -6.0267702682824241E-02 2.8911841940118151E-02 -2.1748711376590270E-02 5.5701583140313871E-02 1.0149753285516312E+00 -8.5911073395761581E-02 -4.8997823620415104E-01 -7.7412819470232458E-02 1.0751580013280970E+00 isc_orbital_d Cu 1 Cu 4 1.6229644733304526E-02 1.2950067187518689E-04 -1.3306760104737679E-03 2.4258022708220687E-03 -9.5805111543319457E-02 -7.9199896312328504E-04 4.1877543186089286E-02 -3.8970018169876393E-04 -1.2729538147017705E-01 units isc_spin 10^19.T^2.J^-1 isc_spin Cu 1 H 1 -1.2783630525742765E+20 1.2031607201549654E+20 -1.0333633593716516E+20 1.3043461370460645E+20 -1.8883977818080087E+20 2.3922889145422820E+20 1.0384716494381294E+20 -1.3532452426486278E+20 -3.9121168159962536E+20 isc_spin Cu 1 H 2 -4.3079621463727040E+20 -3.9022486769823875E+19 -8.8814437756930687E+19 2.4813778006612964E+20 1.2785271879144022E+19 3.2081022875151617E+20 3.3133699650674868E+19 2.7869282144818751E+20 -6.7505858050456499E+20 isc_spin Cu 1 H 3 -2.3404714362092772E+20 -4.0444046409677983E+20 -3.3436448630173952E+20 -3.1306746347215415E+20 1.3407581683912324E+20 6.6146750685715222E+20 -2.7902609234544466E+20 2.5564743028490882E+20 -7.4071505481216321E+20 isc_spin Cu 1 H 4 2.9646134784678855E+20 -4.9980433892137607E+19 -3.0058103862471151E+20 -3.8560865659132713E+20 -5.8377218669755217E+20 6.6523873320388828E+20 -6.3022357750051308E+20 -7.2218955451996701E+20 -7.7901274425766969E+20 isc_spin Cu 1 H 5 7.5077639719991820E+19 1.8794599754150517E+20 -2.1142127270588980E+20 -3.0007742382477353E+19 -5.6675250707395753E+20 4.7313341519993589E+20 -1.6231409602111960E+20 -5.4674336715637621E+20 -7.1870957852410053E+20 isc_spin Cu 1 H 6 1.0888108307864680E+19 3.3596212229929607E+19 -5.0869166328015667E+19 2.8819131468663598E+18 -7.0911973132291236E+19 1.0418572013846317E+20 1.1003098749597008E+19 -1.3581275743479566E+20 -8.4196535283211305E+19 isc_spin Cu 1 H 7 -5.2338411307864146E+19 -1.8537992034233008E+19 2.2131783120486846E+19 1.3551392968407486E+20 1.2973793087402068E+20 7.0618134373008368E+19 -1.5830785230358241E+19 -2.0125811453267801E+20 1.3336141566633447E+20 isc_spin Cu 1 H 8 -3.4613474689567909E+20 -9.1857750474135224E+19 -2.4628067967531070E+20 3.6850018418862490E+20 1.5981775832732179E+20 8.7496033587025976E+20 -1.2178581266163528E+20 -8.1411610824722612E+20 -4.2353038691919626E+20 isc_spin Cu 1 H 9 -9.0963224247983817E+19 6.1706157823727346E+19 -9.9547607577000559E+19 3.7466261074625069E+19 -1.5572463185562901E+20 1.9715272479156001E+20 4.9018109419066049E+19 -4.2096477545305276E+19 -3.5142150719542283E+20 isc_spin Cu 1 H 10 -4.7289803346368246E+18 3.2651876948460472E+18 -1.8005280934908759E+20 -7.4201250563155673E+19 8.0344150395574747E+19 2.0825369307653843E+20 2.9663176410988564E+20 -1.5056687313560273E+20 7.8665695011146187E+19 isc_spin Cu 1 H 11 5.1379673076967850E+19 9.2715718392119083E+19 -8.0905737748274463E+19 -3.1220343363265532E+19 -2.5489723723763014E+20 1.5706416443466573E+20 -4.5280260919556096E+19 -1.9382859642255216E+20 -2.8420948787559501E+20 isc_spin Cu 1 H 12 -1.1570068579120808E+19 5.5006379819184374E+19 -7.4454689833340682E+19 3.9287383285887898E+18 -1.5068246341706351E+20 1.5629355772539725E+20 -3.5239545696064415E+18 -1.2247775769610353E+20 -2.3974976191269300E+20 isc_spin Cu 1 H 13 -3.3141039880460325E+19 -2.5524217472379871E+19 -4.2505839939277439E+19 1.6336420698434224E+19 -3.6960539170054185E+19 1.5498207337158594E+20 -1.0289297544831520E+20 -1.1041620117604014E+20 -1.6691911670986526E+20 isc_spin Cu 1 H 14 -5.7417147798217515E+19 -2.2053090924953102E+20 1.7787324237698826E+20 1.6544712381006083E+20 3.5927229372243850E+20 -2.6404054882753290E+19 -4.1361638351282746E+20 -1.4951017045440217E+20 3.0358657299522611E+20 isc_spin Cu 1 H 15 1.8087949986612199E+20 -4.2667637768509791E+20 -1.2660301863073714E+19 -4.0399823258931380E+19 8.3202885719213448E+20 2.5847530942621827E+20 -2.7455100118779825E+20 -8.4939960637794170E+20 1.1293769028343329E+21 isc_spin Cu 1 H 16 2.6194962678588838E+19 -1.3618485792136525E+20 -2.5571219960344904E+20 -9.1058817376137298E+19 -2.8028877089589883E+19 6.4321216601253662E+20 -2.9283627097005952E+20 -6.6949255988697524E+20 -3.0157317635914701E+20 isc_spin Cu 1 H 17 1.2490908796721768E+20 -2.2611037401003557E+20 -1.2625015902541832E+20 -7.9523862525322412E+19 4.0439258798213707E+20 3.3512447052085107E+20 -1.1548136475766142E+20 -6.8635818607590585E+20 5.4260585187727507E+20 isc_spin Cu 1 H 18 -4.0372079970671642E+18 -1.1547690582440254E+20 1.0458507025918725E+20 2.8143366141934838E+19 2.1149492755348550E+20 -1.2632687376228934E+20 -1.4291269630975567E+20 6.2824680496375996E+19 2.5518624104570480E+20 isc_spin Cu 1 H 19 -8.5062715057918607E+19 -6.9225713993837683E+19 1.6935989699208890E+19 1.2151860563304305E+19 8.3160512809508717E+19 -1.3929155145561686E+19 -4.0642386442104889E+19 1.8286738780080259E+20 -5.7165073096138342E+19 isc_spin Cu 1 H 20 -1.4207131382952062E+20 -1.8522850198296438E+20 -3.3968446016732850E+20 -3.3307348828110330E+20 1.9295044875154486E+20 3.1505990326909154E+20 4.1440251218979350E+20 4.2436497208523070E+20 -2.1042724677114180E+20 isc_spin Cu 1 H 21 -3.6129453212663976E+19 -1.7352076923526155E+20 -1.4649749788929937E+20 -1.4721643274323440E+20 1.4996663542824059E+20 2.6309280676746769E+20 -4.4424606798594720E+19 -2.2358668001146102E+19 -7.7043605846682206E+19 isc_spin Cu 1 H 22 -4.8226262983858107E+20 -2.3094930670975546E+20 -1.9562959498010971E+20 6.4119512976743806E+20 8.8023182529499863E+20 8.4482337034676037E+20 2.2331792781915747E+20 -1.0710127685435768E+21 4.6658912955141338E+20 isc_spin Cu 1 H 23 -1.2797191553712325E+20 3.5937337078292310E+20 -6.1787869276544316E+20 4.5542942405838281E+20 -7.8871949523123451E+20 1.7298896105447385E+21 -2.7260794746391688E+20 -2.2637970467273384E+21 -1.3728599532464366E+21 isc_spin Cu 1 H 24 -2.6061135050940570E+20 7.5504579702779924E+20 -1.9239614619728003E+20 5.8278840477405676E+20 -1.0832661457221048E+21 5.1321593164319457E+20 3.8194621344982080E+20 -6.5141859917049220E+20 -1.3549454847339772E+21 isc_spin Cu 1 H 25 -1.7029587915973588E+20 2.0629755767669454E+20 -2.4578928096671708E+20 1.8646341518124165E+20 -2.4521258300709437E+20 4.8904974300039630E+20 3.1056572465145348E+20 -4.1554172695390218E+20 -4.9139449617599123E+20 isc_spin Cu 1 H 26 -5.3246809573386617E+20 -6.5217038578100260E+20 -3.6624097098476880E+20 -2.7340090841931950E+20 4.0406892970052354E+20 8.3953595636754586E+20 -4.4297810664796979E+20 6.8586273349071169E+20 -1.0704907811358595E+21 isc_spin Cu 1 H 27 -2.9293072922617348E+20 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-6.2813616674720866E+19 -2.5527688132897246E+20 isc_spin Cu 1 H 79 8.5083493440546570E+19 6.9233507840825614E+19 -1.6998353301108365E+19 -1.2218128456943286E+19 -8.3173166301788553E+19 1.3972235996359424E+19 4.0743188915493601E+19 -1.8286560655974046E+20 5.7162781764516413E+19 isc_spin Cu 1 H 80 1.4207903159122588E+20 1.8520171077050525E+20 3.3959662292093167E+20 3.3297932387421926E+20 -1.9287967530623707E+20 -3.1500553328051939E+20 -4.1423043428772335E+20 -4.2432481805848543E+20 2.1050055285923561E+20 isc_spin Cu 1 H 81 3.6052131984281194E+19 1.7347115044605746E+20 1.4646880113376099E+20 1.4722073521982954E+20 -1.4980059629668994E+20 -2.6309373915303598E+20 4.4591032780569936E+19 2.2493408504658301E+19 7.7154656175531164E+19 isc_spin Cu 1 H 82 4.8203474951824336E+20 2.3087082272604189E+20 1.9556546888553841E+20 -6.4104444845187701E+20 -8.7992398766376013E+20 -8.4467407078338344E+20 -2.2307217762722542E+20 1.0710679549710774E+21 -4.6649623928177741E+20 isc_spin Cu 1 H 83 1.2801959789055877E+20 -3.6004303310923281E+20 6.1784805285375718E+20 -4.5581635441353346E+20 7.8963183519954633E+20 -1.7298296685327284E+21 2.7228341848142283E+20 2.2640148417305552E+21 1.3736326837081927E+21 isc_spin Cu 1 H 84 2.6056084043962761E+20 -7.5522468289668317E+20 1.9226258404422762E+20 -5.8294816771796789E+20 1.0834698844973932E+21 -5.1303456009464224E+20 -3.8189854361285276E+20 6.5153085710614017E+20 1.3549467584317337E+21 isc_spin Cu 1 H 85 1.7031082502078854E+20 -2.0633961877009030E+20 2.4568079255122248E+20 -1.8658948888618743E+20 2.4523337465813601E+20 -4.8894082850031043E+20 -3.1046805796575314E+20 4.1556647666232544E+20 4.9136064180063515E+20 isc_spin Cu 1 H 86 5.3248555646960566E+20 6.5234903160049120E+20 3.6626530715635161E+20 2.7347097967873252E+20 -4.0416325320675813E+20 -8.3970011657205567E+20 4.4328962785020805E+20 -6.8581483986286700E+20 1.0706032441835918E+21 isc_spin Cu 1 H 87 2.9297639568010192E+20 -1.1376544407240245E+19 5.3723225551773408E+20 4.6879611869913049E+20 -1.9084663012083941E+20 -1.6068428014388199E+20 -1.4941899733878353E+21 -1.1678640265893477E+21 2.1904735712615894E+20 isc_spin Cu 1 H 88 9.7041574153032253E+19 -5.5157123402841727E+19 -1.3279068699739562E+20 -1.1600079726779626E+20 -1.3260965774276246E+20 3.2399767409199042E+20 -2.6955850699103486E+20 -3.9438147794468995E+20 -2.2626946879284380E+20 isc_spin Cu 1 H 89 2.7187101454041802E+20 3.3705623931181699E+19 -5.5573311740087402E+20 -6.1007953686347684E+20 -3.5847495285523146E+20 5.8740492172749839E+20 3.6552926046552215E+20 -3.2954974202021256E+20 -3.7406495079022245E+20 isc_spin Cu 1 H 90 7.8233255071084184E+20 -2.9006933888972335E+20 -3.3804227358745277E+20 -1.1205088402846121E+21 -2.4541306432993516E+18 1.5437304276408046E+19 -3.7424502696230633E+19 -1.4321748994127235E+20 6.2672258947508666E+20 isc_spin Cu 1 H 91 -1.0504479953972730E+20 -6.9388811551669363E+19 -1.1586277236278236E+20 2.3311279071126188E+19 -1.3178038715496482E+17 3.2017772757715681E+20 -9.9145712138831921E+19 -1.5751005914909547E+20 -2.8595100136996218E+20 isc_spin Cu 1 H 92 -5.5855102598272156E+20 -9.5196993524527120E+19 -1.1027904841339588E+20 4.1188835653313121E+20 2.5101706227811307E+20 4.8463790808273414E+20 1.0386614354666396E+20 5.7299063413258043E+19 -5.1939739066454154E+20 isc_spin Cu 1 H 93 -5.1610526085877780E+20 3.0372515957894047E+20 -3.3007185731688307E+20 4.7237572130285421E+20 -1.0983386634351220E+20 6.2194588500527127E+20 8.1834063084515125E+20 -2.4360845322895065E+20 -6.3503890270736469E+20 isc_spin Cu 1 H 94 9.4305892168070042E+18 4.4047974783482685E+20 -2.7704009123060046E+20 2.1413684511274916E+20 -6.5055966799454326E+20 5.6794940784612180E+20 2.6277786840801506E+20 -9.0147615609434223E+20 -6.5238284836922078E+20 isc_spin Cu 1 H 95 1.7084871494037705E+19 1.4790884251282928E+20 -2.4105464390511981E+20 2.6364111883201548E+19 -3.4855410883762625E+20 5.1550948040681692E+20 -2.6892199621813098E+17 -6.1586804417977385E+20 -4.8851734616202333E+20 isc_spin Cu 1 H 96 1.1446576066305100E+19 1.9106407814283039E+19 -5.0203713735494164E+19 -2.5832782637539615E+19 -7.4807522042625409E+19 8.7606772582724633E+19 -5.0969947531271772E+18 -7.3531898436136190E+19 -1.0772604929165309E+20 isc_spin Cu 1 H 97 2.2729561178902680E+19 1.5497649700182579E+19 8.5937256828687745E+19 -6.4308590875722701E+18 -1.0296825254238432E+20 -1.3774236365833019E+20 -1.4666702879613608E+20 1.5590151522379776E+20 -1.0070951212496545E+20 isc_spin Cu 1 H 98 -2.2770088742559810E+20 2.1632537208361330E+20 8.5659099668480061E+18 2.4956266533027968E+20 -5.1859335862506763E+20 1.6213597368884052E+20 -1.7306820419301189E+20 1.1888549008748216E+20 -9.6599719468881727E+20 isc_spin Cu 1 H 99 -6.6262959023343837E+19 1.0635408411250115E+19 -8.8593585403951432E+19 4.9263446269944037E+19 -3.1074552064600007E+19 2.1424592566157840E+20 2.4169804385014604E+19 -1.6043644002998528E+20 -1.7459442327528564E+20 isc_spin Cu 1 H 100 1.5574765935969530E+19 1.3367194158419991E+19 -9.7049841758210605E+19 -1.2876454568898028E+20 -8.5607380138190488E+19 6.1607321474004435E+19 1.1852593161096357E+20 1.0939046153379257E+20 -1.4141547937843456E+20 isc_spin Cu 1 H 101 1.6109138527833850E+19 4.7072823152111190E+19 -1.2904813191528255E+20 -2.0256197572655301E+19 -1.1992483969294618E+20 2.4230146312015646E+20 3.3234576327229653E+19 -2.7220984685989275E+20 -1.7201715585878049E+20 isc_spin Cu 1 H 102 -3.3305437190315553E+19 3.6684100259407766E+19 -1.3160105848017897E+20 -4.0070584725603425E+18 -8.3119775167862260E+19 2.3438467178045620E+20 8.2038168481928659E+19 -1.7817371548400429E+20 -1.8939948149994992E+20 isc_spin Cu 1 H 103 -7.2208133593549218E+19 6.6208984584118092E+19 -7.2773946968621171E+19 8.0001657487663940E+19 -9.4285938562766832E+19 1.6903103862515656E+20 6.4200602201775129E+19 -1.3228883267904622E+20 -2.0470014128537115E+20 isc_spin Cu 1 H 104 -1.0442842877437700E+20 1.2275598285574563E+20 2.1418913959635216E+20 2.3094124387297342E+20 -1.6276335385414949E+20 -2.7962738426333800E+20 -1.3902462744472104E+20 2.6515942990121930E+20 -1.9025245618466711E+20 isc_spin Cu 1 H 105 1.0078337031754269E+20 3.2057222447084936E+20 3.1510296998484345E+20 1.4217713374562390E+19 -6.1746317066758809E+20 -7.0472291306281055E+20 -1.1436208554725979E+20 7.2299549195171529E+20 -3.8853934474437919E+20 isc_spin Cu 1 H 106 -6.7831190883109904E+19 5.2693516963980070E+20 -8.4214849363089392E+19 2.9022183346396063E+20 -8.8286928322769047E+20 2.3369278291282969E+20 1.0868665629629460E+20 -3.5753763961411404E+20 -9.8638589505198896E+20 isc_spin Cu 1 H 107 1.7605066205822072E+20 3.9129073534037289E+20 2.4521959086151411E+20 -2.8377767392660435E+19 -7.8601398593331108E+20 -5.9318618708469259E+20 -1.1662088648039424E+20 5.1703753089854806E+20 -5.2972258792698164E+20 isc_spin Cu 1 H 108 -1.5139043388967930E+19 5.4651972430451696E+19 2.5118143491498505E+20 1.4543753027198670E+20 -2.1173670674111894E+19 -3.8969840197979308E+20 -1.3497443820918774E+20 2.8390657815999214E+20 9.2694140229883331E+19 isc_spin Cu 1 H 109 -1.4016264289842337E+20 1.3795651081504526E+19 6.7841489727215206E+19 1.7617263381111941E+20 7.3906985183750881E+19 -3.4869680137572897E+19 2.7103876682250211E+19 8.4622252574273421E+19 -3.1823278310091891E+19 isc_spin Cu 1 H 110 -2.6467042866765123E+20 5.9553810807825711E+19 -2.7932991814592020E+20 5.9222878838159442E+19 1.3077544361466734E+20 3.3791620174868677E+20 6.8033914695062310E+20 8.6173299238420120E+19 -1.5799255486200060E+20 isc_spin Cu 1 H 111 -1.5109717601979721E+20 2.4574129181133563E+20 -1.4606233162920852E+20 1.4482990303497404E+20 -2.0688632316865095E+20 1.4815814867833723E+20 4.8296053873832211E+20 -1.0808152181854454E+19 -2.9865071726327837E+20 isc_spin Cu 1 H 112 -3.8374204256797262E+20 2.0278644423451938E+20 4.0291248064669725E+20 1.4792255071153557E+20 -8.8110694297432451E+20 -6.4274585378716176E+20 -5.8788227413481462E+20 1.6712232821564899E+21 -1.6726002019790978E+21 isc_spin Cu 1 H 113 -1.4382761703878148E+19 7.1968080940198396E+20 -4.0485920470575900E+20 2.1506943455978678E+20 -2.1125269632442979E+21 1.2341494728432175E+21 -8.5431882249928717E+20 -1.2213426839639289E+21 -2.9282746639860283E+21 isc_spin Cu 1 H 114 8.6943303934875075E+19 -4.1468576403926005E+20 -4.5722744742984863E+20 -3.1715232192391112E+20 -1.0599060519456003E+20 1.2523533354437905E+21 -9.2159379913346777E+20 -1.1204362746208917E+21 -7.7985300702322347E+20 isc_spin Cu 1 H 115 -4.8941273575322264E+19 -3.0392606633999413E+19 -2.4623130947976328E+20 -1.1848593456981557E+20 -2.1219212387434896E+20 4.8198457083248260E+20 -9.3325038422011019E+19 -2.0689482666134317E+20 -5.7171591991509339E+20 isc_spin Cu 1 H 116 -1.2567655604502989E+21 6.6496366508038514E+20 -4.6170714508397425E+20 1.2992513132998914E+21 -7.4868797898492625E+19 1.0470750288786146E+21 1.6410997133570186E+21 -3.1076793450138842E+20 -1.1915556099747896E+21 isc_spin Cu 1 H 117 -2.8340657757527966E+20 -6.1241325055434804E+20 -1.0050968078739032E+21 -8.2970150809172889E+20 1.2766971897283653E+21 9.2785495086823467E+20 1.6840932836234109E+21 4.9343782577867155E+20 7.3176931526821859E+20 isc_spin Cu 1 H 118 4.6602623350541640E+19 -3.6462143965275213E+20 -1.2406089605035680E+19 -2.9419024019201638E+20 5.4485261074605828E+20 -1.1797882995710444E+20 -1.2318686108038736E+19 3.5879064482547106E+20 5.4867584648289504E+20 isc_spin Cu 1 H 119 -1.2673898754730182E+20 -2.0293228030515269E+20 4.2709770464371723E+20 2.2646262055891409E+20 3.4626752865501820E+20 -5.3207330471779231E+20 -5.0331242377679923E+20 5.2376468417460758E+20 3.0895560264996533E+20 isc_spin Cu 1 H 120 -4.0230716078552908E+20 -3.1558439596161381E+20 1.7465246507181110E+20 2.9962069436672790E+20 3.3013159911943143E+20 1.0958436829737891E+20 -6.1530673021812762E+20 3.3880847651792867E+20 -3.7113469424261300E+20 isc_spin Cu 1 C 1 -7.4613051026042362E+21 5.6388652144718009E+21 4.7141729767783567E+21 3.5141146403080178E+21 8.1115047623272379E+21 8.0996397409457154E+21 2.2609171110663872E+22 -1.0097093881577026E+21 7.3245757238164324E+21 isc_spin Cu 1 C 2 1.0585701282349282E+23 -7.1123492282404486E+22 4.5051991293623368E+22 -8.0928576662059191E+22 3.0330106164277938E+22 -2.4538553480096277E+22 4.6048063777896686E+22 7.3000441341231267E+21 1.9615952662693360E+23 isc_spin Cu 1 C 3 -1.4829157267802153E+19 -1.3103765036505035E+19 -1.4236587016848495E+20 1.2961727481554295E+19 4.0286472282281378E+19 4.3224434109354567E+20 -8.0363052890623869E+19 -5.4532230740649797E+20 -7.2555478437155275E+19 isc_spin Cu 1 C 4 9.5951806488081306E+18 2.7074748886470930E+19 -1.1990440168064546E+20 1.8273933560125061E+19 -7.1015402559256986E+18 2.2695044676989138E+20 9.9088360863855346E+19 -3.1609266431212447E+20 -3.1120560871719578E+18 isc_spin Cu 1 C 5 5.9544541158210748E+19 1.3593629966441634E+20 -2.3021343105736701E+20 -5.7711758210452460E+18 -4.2541748765575584E+20 3.6183902132839737E+20 -1.5591350785487856E+19 -4.2711182861158246E+20 -5.2757039673183463E+20 isc_spin Cu 1 C 6 8.3107508109996737E+19 1.3218887415088423E+20 -2.1109278580548862E+20 -9.7156209388948095E+19 -4.2882789944987707E+20 3.6910831348392906E+20 -1.4709811066023284E+20 -4.0914680364506487E+20 -5.5553274038857676E+20 isc_spin Cu 1 C 7 -1.1985174381776395E+20 1.0538270505365117E+20 -1.7421588159952903E+20 6.0226522477431063E+19 -1.6676583092805498E+20 2.9387209582753841E+20 5.4540299902918394E+19 -1.7302815718038693E+20 -4.2008710569337566E+20 isc_spin Cu 1 C 8 -1.9033700365327968E+20 1.3124636573547086E+19 -1.8180839298995585E+20 1.2355739328987427E+19 -1.5534647784861801E+20 3.4017003182568813E+20 5.8925690880633291E+19 7.2156563383588323E+19 -5.9156112552241319E+20 isc_spin Cu 1 C 9 -5.1770052840579383E+19 -1.7171792228743374E+20 -3.3299596647502381E+20 -3.1082825223423839E+20 -1.2713524785863757E+20 4.7678904655715061E+20 -2.1014359125093682E+20 3.8249942193346822E+19 -6.5655702592277434E+20 isc_spin Cu 1 C 10 1.4061321444321157E+20 1.8176903314427717E+18 -2.6814150974869776E+20 -3.0199904195940758E+20 -4.8436223880185833E+20 4.5825600976736105E+20 -3.3092306192914632E+20 -2.9012854524079535E+20 -7.4736082982150157E+20 isc_spin Cu 1 C 11 -1.8433326563747090E+19 2.3121595551531307E+19 -1.1937841821761991E+20 9.6859100739910676E+18 8.8039943753562880E+18 1.9990367091962357E+20 1.3713955701262285E+20 -2.1502164411140427E+20 -2.1467280061067977E+19 isc_spin Cu 1 C 12 -1.4734242799444511E+19 2.9559838296028271E+19 -5.7450652723737207E+19 4.6973723672337703E+19 -2.9673057376486920E+19 1.4931164068023701E+20 2.4794371060744638E+19 -2.0746571930604385E+20 -5.6805120410158711E+19 isc_spin Cu 1 C 13 -6.1558407480705171E+19 -4.1397741597456261E+18 -2.7449519079454736E+19 1.2138957849504712E+20 5.9649250590764933E+19 1.6474406505842131E+20 -1.9091067141263458E+19 -2.4964825591194429E+20 -2.0620825608488090E+17 isc_spin Cu 1 C 14 -1.5638383982560497E+20 6.6496267457345587E+18 -9.7231809940889240E+19 2.0282530610921937E+20 1.0548779906764196E+19 3.7033503167553687E+20 -5.8025797015404315E+19 -3.8622297398219427E+20 -2.3321598013862242E+20 isc_spin Cu 1 C 15 -7.9073374143537938E+19 3.0065895764026421E+19 -9.8670587437174227E+19 6.8396530192319332E+19 -7.4778642487904076E+19 2.4395795948141157E+20 2.5583508004466766E+19 -1.8568239430311238E+20 -2.3404997019124584E+20 isc_spin Cu 1 C 16 1.1141541767868421E+20 -2.2335009663034547E+20 -9.1815204114725519E+19 -2.3423634614154748E+19 3.1684545532195301E+20 3.3687751573813828E+20 -2.5577706793439006E+20 -6.7558928045643189E+20 3.8510608261944318E+20 isc_spin Cu 1 C 17 4.5077026258622562E+19 2.6883026912520864E+19 -1.0521137814644310E+20 -2.7301183982730113E+19 -1.5189838141948251E+20 2.5808249079669096E+20 -6.9687674410864902E+19 -3.1487421068013090E+20 -2.0301716254608812E+20 isc_spin Cu 1 C 18 1.2968761803280282E+18 2.9356817766748406E+19 -8.3243384850430984E+19 3.7067586355759565E+18 -1.2033621399504619E+20 2.0740097099828242E+20 -6.1454873466245972E+19 -2.2166489590811833E+20 -2.0865607707181951E+20 isc_spin Cu 1 C 19 4.5398539673622374E+17 -6.2369860152709931E+19 -5.7494330030027473E+19 -6.8458340284914048E+17 -1.4604643816049672E+19 2.0891506113924858E+20 -1.4849949225257029E+20 -2.1479525742987605E+20 -1.2256463378376326E+20 isc_spin Cu 1 C 20 1.8340944677161988E+19 -1.8093294987019407E+20 1.9733291245241102E+19 5.3604610145649967E+19 2.4827907362286017E+20 1.6558840947506420E+20 -3.1024462159327632E+20 -3.6566150918137060E+20 2.1542722333218901E+20 isc_spin Cu 1 C 21 -4.4919538431895287E+20 -2.3256488051701042E+20 -1.5697059600187382E+20 1.5961879687385517E+20 3.4896835854613538E+20 3.9947920293503271E+20 -1.3993907195318876E+19 2.4803369394009689E+20 -4.1038733856342678E+20 isc_spin Cu 1 C 22 -6.4151953281049284E+20 4.8345007483883435E+20 -1.0570708935707692E+20 5.7475720807908481E+20 -1.1640004334786155E+20 6.0689893972989012E+20 2.9565162245331295E+20 -4.0809547138858431E+20 -8.2066422110616656E+20 isc_spin Cu 1 C 23 -2.4409563904461665E+20 -2.3441179509193481E+20 -2.1043000932281205E+20 -4.8444895513449816E+19 2.1518071771744934E+20 4.9404284278087424E+20 -8.2902646017845182E+19 2.1185365855620608E+19 -3.6886361651424146E+20 isc_spin Cu 1 C 24 -1.8092474465513960E+20 -1.4533228653328494E+20 -1.5078578046564899E+20 -3.9166757201590469E+19 2.5122701954628760E+20 2.5953951142973814E+20 1.0299631247638318E+20 6.9865055567596200E+19 -1.0498260571873714E+20 isc_spin Cu 1 C 25 -3.7230428256218481E+18 -3.0229097135007800E+20 -1.7773971930116604E+20 -8.2782853715376800E+19 3.4071638603205306E+20 4.5936657156337828E+20 -3.7079030642380466E+20 -5.2700439952207426E+20 8.2669880492902236E+19 isc_spin Cu 1 C 26 9.7540498565240463E+18 -3.4214259877532054E+20 -1.0466103129009948E+20 -5.1514450867619242E+19 5.1283670789230572E+20 2.4470769163948956E+20 -4.7491201284515031E+20 -4.5267756711571738E+20 3.7167939777456348E+20 isc_spin Cu 1 C 27 2.1265320907836363E+19 -2.3496576399137623E+20 2.2264778406897910E+18 2.1208066656994828E+19 3.6712787563356815E+20 -6.7665177164522619E+19 -3.3971875056007021E+20 -1.6002695784745301E+20 3.4837563047624219E+20 isc_spin Cu 1 C 28 -1.2989835481483348E+20 -1.4348002248394646E+20 1.3350520221223844E+18 2.6250033358623126E+19 1.7747891151918223E+20 9.2045991366778634E+19 -1.0622760830605317E+20 1.2822368733572039E+20 -6.1875276361644130E+19 isc_spin Cu 1 C 29 -1.6540108128726342E+20 9.8261310545004921E+19 -3.5468193566794783E+20 5.5671157743438774E+19 -2.4719046329938733E+20 7.0695949542846851E+20 2.4391744075880317E+20 -4.5463266869852904E+20 -6.5099112842588887E+20 isc_spin Cu 1 C 30 2.6335727930138251E+19 -1.3466428152142166E+20 -2.2750265201753008E+20 -6.7566674261554168E+19 6.1159884294314303E+19 5.0479781425025896E+20 8.8701305869181911E+19 -4.4762318299992726E+20 -3.4667202455897743E+19 isc_spin Cu 1 C 31 -3.1392187437702801E+20 -2.2421534864985850E+19 -4.3918356861506355E+20 3.3244454027821298E+20 3.9306659399111272E+20 1.0052013256949726E+21 2.5376371403087249E+20 -1.1812661071732094E+21 -3.7951453119134433E+19 isc_spin Cu 1 C 32 -2.2410785692532356E+20 1.1979568531778401E+20 -6.5203592136032571E+20 1.6343789760334879E+20 -2.6135137372286563E+20 1.4961425011623668E+21 2.6918853066058518E+20 -1.4348699029710014E+21 -9.0364505472196267E+20 isc_spin Cu 1 C 33 -1.4018379430306493E+20 4.8530508992420610E+20 -3.9442314782857560E+20 3.4331217656634547E+20 -6.5034022493222837E+20 7.3381682853900570E+20 3.8724809439092140E+20 -9.6816936072770001E+20 -8.5758284441969413E+20 isc_spin Cu 1 C 34 -6.5322835024757234E+20 1.5284001971796460E+18 2.0135514120827935E+20 6.9468667343464956E+20 2.4420442947191325E+20 7.5779174765260587E+19 -6.0841743496205599E+19 3.2996455479855120E+20 -4.4913499624723068E+20 isc_spin Cu 1 C 35 -3.6270197682377864E+20 -3.6138232570417401E+20 -2.9770276778155114E+20 -2.0866338029973117E+20 2.5663379022524514E+20 4.5878519985314837E+20 -7.9501697959681137E+18 6.1187661806848495E+20 -6.5207922063419310E+20 isc_spin Cu 1 C 36 -2.6990883741340143E+20 -1.8880468744756219E+20 -2.7839732384137344E+20 -2.6848579502371992E+20 2.2081828511555925E+20 1.5330139515350568E+20 4.5587055036855694E+20 8.1956776104705301E+20 -3.3992802966517246E+20 isc_spin Cu 1 C 37 -2.0077127691498619E+20 -8.3773546246347424E+19 6.8545514872715477E+19 8.1789415979559649E+19 1.9855830486082444E+20 -1.4599150037207337E+20 1.3126157395899195E+20 4.9736648149480597E+20 -4.3958360600649400E+18 isc_spin Cu 1 C 38 -3.8948479748012920E+20 -1.3921508893967306E+20 3.0435364819550568E+20 4.4315142762302485E+20 3.7611698194357780E+20 -2.0418905449720162E+20 -2.4828352017867293E+20 4.0440435719292879E+20 1.2432502589148365E+19 isc_spin Cu 1 C 39 -2.9851188286453323E+21 1.2908821881089954E+22 4.2852448198213695E+21 1.6795851675164610E+22 -9.7968223860187254E+20 -1.1336294915801442E+22 6.4981238691615736E+19 -1.4438323413885733E+22 8.4059268169718814E+21 isc_spin Cu 1 C 40 -7.3894053438702037E+22 5.7643113489357511E+22 -3.7279554971146025E+22 6.1186705889521543E+22 -9.7183014890257785E+22 3.3843589425817132E+22 -4.2155189017247257E+22 2.5258233187681153E+22 -2.3898033722310515E+23 isc_spin Cu 1 C 41 2.5926829636514275E+19 -1.7898046786887968E+20 4.0963723335118471E+19 -8.1206207956912026E+17 3.5356962532919837E+20 -1.0091498458347920E+20 1.9731434020451291E+19 8.2066194785238548E+18 4.7315502961077918E+20 isc_spin Cu 1 C 42 -3.1955990442693075E+19 -3.7116434989739885E+19 5.3146021356742451E+19 7.1512831426530263E+19 1.6782664402034016E+20 -6.6411474879974998E+19 3.1855959339862417E+19 -2.0960005489871857E+18 2.1675218549628096E+20 isc_spin Cu 1 C 43 -2.0199995119310766E+19 -8.4256524587947114E+19 2.1806638279129484E+20 2.1346678703064805E+19 2.7963096706094727E+20 -3.5693293485487115E+20 -1.3427860335605248E+18 3.7381165512587857E+20 4.1927196599490255E+20 isc_spin Cu 1 C 44 1.5967623223381207E+18 -1.5090341548128148E+20 2.3422969677221324E+20 -4.2778704924295807E+19 2.8288003360197945E+20 -4.7373654679190825E+20 -8.5924124003239084E+19 5.6837199197616780E+20 3.8422324850284554E+20 isc_spin Cu 1 C 45 1.4000256340517297E+20 -1.7528526056571163E+19 1.7078466766551512E+20 -6.3933232078160093E+19 6.2849570678052831E+19 -3.9223625106253067E+20 -1.9281890550796042E+19 2.3539426487995662E+20 3.5920477783249460E+20 isc_spin Cu 1 C 46 2.8965341338168217E+20 1.6092266783549929E+19 2.3436714260925881E+20 -1.5969078972666485E+20 -6.7768160531273359E+19 -5.1885668500633053E+20 -2.1233786992301474E+20 1.9744913861885700E+20 3.9302418133276754E+20 isc_spin Cu 1 C 47 2.9238938330402213E+20 -2.4811728793592388E+20 3.1290493818612344E+20 -2.8377437686740032E+20 1.7726171259737542E+20 -5.9208692611717215E+20 -5.4608165063885298E+20 4.3429817889283722E+20 5.0659085441050490E+20 isc_spin Cu 1 C 48 6.9588986854524535E+19 -2.6039854761478141E+20 3.0391447102934706E+20 -1.5203279428910075E+20 3.2829316489511148E+20 -5.8509659151523847E+20 -3.1824188211298959E+20 7.1545664508994768E+20 4.4481354186348855E+20 isc_spin Cu 1 C 49 -9.6366198001754194E+18 -2.4302461908591251E+19 5.8351143471879668E+19 6.1267678426674119E+19 1.2055762909651054E+20 -6.7274316729350119E+19 -4.9872981583028552E+18 -2.5758648700145959E+19 1.8556934400199423E+20 isc_spin Cu 1 C 50 -1.1021819645390227E+19 -2.0854919815218610E+19 2.9665947297449075E+19 2.7436042261453074E+19 1.0975427591455436E+20 -5.8976111272827372E+19 5.1541293911474446E+19 2.1987359627530392E+19 1.6080317958763630E+20 isc_spin Cu 1 C 51 3.4863582259017411E+18 -3.1372640025143669E+19 -3.8936014963366535E+19 -1.3301039563754136E+19 1.3611844099638354E+20 2.7362477946766369E+19 1.2179187662486956E+20 -6.6348784201681895E+19 1.9250650197184358E+20 isc_spin Cu 1 C 52 8.2338070574999519E+19 -8.1175565710060274E+19 -5.2517617707887493E+18 -9.8806055851077550E+19 2.2543382068908186E+20 -8.0053659553840382E+19 1.4022511673411689E+20 -1.0151474168534264E+19 4.1954251379066307E+20 isc_spin Cu 1 C 53 4.5226364578181382E+19 -3.3944334401804038E+19 5.1646509863900209E+19 -3.6267352233795109E+19 1.1607677044110356E+20 -1.4379299031450139E+20 2.8989573832127525E+19 7.8724124946044273E+19 2.4561746374593603E+20 isc_spin Cu 1 C 54 -3.4416074804001464E+19 -2.6064114970074241E+20 -1.1949630606726282E+20 -6.2565269239122969E+19 5.0016063987564570E+20 2.4674613233064283E+20 6.3637508397569278E+19 -2.3015431306596673E+20 4.4029097042246081E+20 isc_spin Cu 1 C 55 -6.5595400756238060E+18 -9.2847861955056910E+19 9.7084123144039547E+19 4.3908036284284708E+18 2.0506224337207040E+20 -1.9173540538493210E+20 -3.2714576156376707E+19 1.9017421396210529E+20 2.6514709821221080E+20 isc_spin Cu 1 C 56 2.8855552331179966E+19 -7.6628377598687592E+19 1.1055525032840829E+20 -1.8976251391912698E+19 1.4851997581272616E+20 -2.0039307053892836E+20 -5.7064827245516931E+19 1.7299724699392242E+20 2.4154226501485222E+20 isc_spin Cu 1 C 57 5.4997613274731389E+19 -1.0733237152978418E+20 4.7699477033578611E+19 -8.2092360818943558E+19 1.7195797161914470E+20 -1.1843167908161325E+20 -5.2135618691790930E+19 9.9940172455111623E+19 2.5534166764189581E+20 isc_spin Cu 1 C 58 4.3615007116265914E+19 -1.7408234118818100E+20 -9.9613732627085115E+19 -1.4616001259912870E+20 3.0912125328679213E+20 1.4054233000920895E+20 5.4083648427226644E+19 -1.3063025546886549E+20 3.2418319132067614E+20 isc_spin Cu 1 C 59 5.2112364982282833E+20 -1.5693934920703790E+20 1.4872413645256347E+20 -4.3928714043947254E+20 -1.0481516676074910E+19 -3.5098814524433996E+20 -4.9856202574204522E+20 -1.4392345398516993E+20 5.6017084547412093E+20 isc_spin Cu 1 C 60 2.9443673565846648E+20 -8.2725646861940195E+19 4.3854561831557464E+20 3.6733431746988868E+19 3.1143763772273243E+20 -5.5844451760686727E+20 1.0787232714300952E+20 -1.5800625325266067E+19 1.1004511514318297E+21 isc_spin Cu 1 C 61 4.0089268518437342E+20 -3.0092064467651835E+20 6.0633660284960211E+19 -4.2318882549454563E+20 2.6974358847956481E+20 -2.5982668451380517E+20 -3.6502133471446827E+20 -3.4447796346167468E+19 6.9187914359659744E+20 isc_spin Cu 1 C 62 2.5210025552911342E+20 -1.3571960817461528E+20 8.6944037287465517E+19 -2.5333469228599099E+20 2.4676538780811844E+20 -1.8926221512838676E+20 -2.9763811527577521E+20 -1.4544441851966957E+20 5.6215526235392180E+20 isc_spin Cu 1 C 63 1.0298294762285241E+20 -5.2625569693557129E+20 -8.0495924247725130E+19 -4.6874924791195186E+20 1.0223633239029514E+21 2.0136335829241233E+19 -1.4542207160151097E+20 1.7152324344421597E+19 1.0681351844300873E+21 isc_spin Cu 1 C 64 1.5726885448671029E+20 -6.2022532132116523E+20 -3.8384037290496551E+20 -5.4349589438394060E+20 8.3534774614922415E+20 5.2828379372407954E+20 5.4816614812819997E+19 -3.3303497775565636E+20 7.6774877487584392E+20 isc_spin Cu 1 C 65 4.1929049691161993E+19 -2.3179937981052548E+20 -2.8821714027017893E+20 -3.5857473010579538E+20 4.7463770936048773E+20 4.2374009912024380E+20 1.5521808786194484E+20 -2.8913773553057894E+20 3.8673827623735964E+20 isc_spin Cu 1 C 66 2.2173329381998707E+20 -9.5145641114670629E+19 -1.1444895539108749E+20 -2.9075691842198847E+20 2.5424915084906103E+19 6.5676139880574558E+19 -5.1390206975920939E+19 -1.6407408026582280E+20 2.0168221479544986E+20 isc_spin Cu 1 C 67 9.1130483504467476E+19 -1.1307629886419046E+20 2.7000270810098618E+20 6.9693664348466864E+19 3.8686399237761905E+20 -5.7263569199766254E+20 -2.2354941952215556E+19 2.7876291295052674E+20 7.9233636189793616E+20 isc_spin Cu 1 C 68 4.6417369764162855E+19 -2.5572799491051274E+20 1.9126064047576361E+20 -2.9177471744672072E+18 4.0607800173434575E+20 -1.3237923377625388E+20 -3.2108877955339007E+20 -9.9290415505962148E+18 4.9332152952875483E+20 isc_spin Cu 1 C 69 2.3817916626798471E+20 -3.9841948879230619E+20 2.2047212878035354E+20 -1.6383991741099463E+19 1.1421442462794288E+21 -1.2341329175447180E+20 6.7941349253602509E+19 -6.5007147827800388E+20 1.8408010112301030E+21 isc_spin Cu 1 C 70 1.9630439418191833E+20 -4.2941733529481085E+20 4.3222880705039991E+20 7.2639232556119851E+19 1.4831293309997967E+21 -1.0934042653721140E+21 1.6608801817060924E+20 2.8238732909852813E+20 2.4361984358492159E+21 isc_spin Cu 1 C 71 -1.3650267008767748E+20 5.0372123926480912E+19 5.5236447370685651E+20 3.1681285471242964E+20 6.3443019404945863E+20 -9.1666391013410865E+20 4.1668228580988040E+20 7.1495697185364771E+20 1.1142651391032115E+21 isc_spin Cu 1 C 72 4.8011662939936214E+20 1.1579253453840022E+20 -5.6441458494464983E+19 -3.7760814256939998E+20 -3.0387358042997608E+20 -8.5564657339147862E+19 7.0452932163895370E+19 -3.7295469783189940E+20 3.0721040809400291E+20 isc_spin Cu 1 C 73 6.9596947942596464E+20 -2.4447138166058523E+20 4.2852859690469347E+20 -5.4166088399690596E+20 -1.8399241983726033E+20 -7.0925779719105833E+20 -1.1645348933348186E+21 1.0710466441626173E+20 4.7685378593494139E+20 isc_spin Cu 1 C 74 4.3397215897083406E+20 8.7137323162164445E+19 4.7434372424168617E+20 -4.4859884277629338E+18 -5.8443329473814476E+20 -5.6432676762687504E+20 -1.1177006868443397E+21 -1.5944110826598472E+20 -1.3110305751535788E+20 isc_spin Cu 1 C 75 1.7452252175185795E+20 1.9225749579820964E+20 7.9484010028420841E+19 3.6535516288215187E+19 -5.0412700690711255E+20 -6.7556215384396513E+18 -2.8746338043642046E+20 -3.0065370000507758E+20 -3.4113824848405778E+20 isc_spin Cu 1 C 76 3.1724427160845504E+20 9.9225081717251703E+19 -2.0295322002977207E+20 -3.0924409056671819E+20 -3.1513937893104727E+20 1.8343110892760089E+20 7.6128965010151178E+19 -4.2425256465452152E+20 -3.2909968837133148E+19 isc_spin Cu 1 C 77 7.4551260492812591E+21 -5.6358047400868394E+21 -4.7116794676529594E+21 -3.5105236323286967E+21 -8.1102110882377289E+21 -8.0956509887250647E+21 -2.2604357218724963E+22 1.0119109412087755E+21 -7.3291748038329751E+21 isc_spin Cu 1 C 78 -1.0583487242443180E+23 7.1113152002456036E+22 -4.5043720121073875E+22 8.0918998168243559E+22 -3.0335693057811435E+22 2.4532701324531078E+22 -4.6042407935727131E+22 -7.3032486370132414E+21 -1.9612929434648548E+23 isc_spin Cu 1 C 79 1.4883632787361804E+19 1.3122776840685834E+19 1.4232307277607313E+20 -1.3014706796771234E+19 -4.0301159123282764E+19 -4.3221530794991511E+20 8.0431072742188745E+19 5.4523690795663897E+20 7.2616908876970066E+19 isc_spin Cu 1 C 80 -9.5409643847368151E+18 -2.7110569541156766E+19 1.1982768103787083E+20 -1.8392721949523302E+19 7.0917358380312289E+18 -2.2689242319901999E+20 -9.8997619781789565E+19 3.1610218911162833E+20 3.1158769989084805E+18 isc_spin Cu 1 C 81 -5.9492343148605063E+19 -1.3583846920306316E+20 2.3020769455247199E+20 5.7745763168012308E+18 4.2522903749024606E+20 -3.6186399184730141E+20 1.5710549004337226E+19 4.2710358662074984E+20 5.2747899824867430E+20 isc_spin Cu 1 C 82 -8.3116922964834386E+19 -1.3212570626651621E+20 2.1105740790451536E+20 9.7139221573726536E+19 4.2877470098577870E+20 -3.6907312336393732E+20 1.4712073542446762E+20 4.0911415086137632E+20 5.5546470415484033E+20 isc_spin Cu 1 C 83 1.1987406232993060E+20 -1.0538053099430019E+20 1.7415923082862857E+20 -6.0327298661806785E+19 1.6673283260237683E+20 -2.9382098755870776E+20 -5.4455298679409533E+19 1.7307311316343482E+20 4.2004024308403765E+20 isc_spin Cu 1 C 84 1.9042379835116382E+20 -1.3136174496250276E+19 1.8174301881276757E+20 -1.2499322543123866E+19 1.5531993462712415E+20 -3.4015511461781242E+20 -5.8845618192980296E+19 -7.2148676537653035E+19 5.9160835048867103E+20 isc_spin Cu 1 C 85 5.1856718383953347E+19 1.7170817350884776E+20 3.3295693305865300E+20 3.1068838089993205E+20 1.2706110720208296E+20 -4.7676969374316875E+20 2.1017218874249098E+20 -3.8223558601460335E+19 6.5653733223314686E+20 isc_spin Cu 1 C 86 -1.4050135349404430E+20 -1.8105085626824768E+18 2.6810845297033019E+20 3.0189039570742064E+20 4.8423682582178922E+20 -4.5823706482791861E+20 3.3089265973691174E+20 2.9006725043507836E+20 7.4731931613911515E+20 isc_spin Cu 1 C 87 1.8440056623312343E+19 -2.3100076750891016E+19 1.1932995551392398E+20 -9.7258157494213427E+18 -8.7976075332273367E+18 -1.9985902997446682E+20 -1.3701787468186490E+20 2.1499882130260777E+20 2.1488937204929835E+19 isc_spin Cu 1 C 88 1.4780033944457619E+19 -2.9571880234527191E+19 5.7394819410549891E+19 -4.7063642593883070E+19 2.9667058000436060E+19 -1.4928981180578175E+20 -2.4719185762880582E+19 2.0747670992362973E+20 5.6834153726345208E+19 isc_spin Cu 1 C 89 6.1655874084402758E+19 4.0897587999150218E+18 2.7380889168005718E+19 -1.2152538571522299E+20 -5.9644930082107539E+19 -1.6474713011125394E+20 1.9145925649628971E+19 2.4965634787571561E+20 2.9498803824794163E+17 isc_spin Cu 1 C 90 1.5646156920326862E+20 -6.6716614975859374E+18 9.7183553071323103E+19 -2.0292839074674760E+20 -1.0527549570967261E+19 -3.7036348557151712E+20 5.8098672161873625E+19 3.8623242415883328E+20 2.3333446926455895E+20 isc_spin Cu 1 C 91 7.9058794849639760E+19 -3.0021660307424944E+19 9.8639718238494507E+19 -6.8411327498199482E+19 7.4791663939296100E+19 -2.4395145338001025E+20 -2.5489508634977575E+19 1.8568823585471686E+20 2.3407566237917364E+20 isc_spin Cu 1 C 92 -1.1132406925685975E+20 2.2332716219160910E+20 9.1781436042147135E+19 2.3347937525307064E+19 -3.1679097597551968E+20 -3.3685932594468251E+20 2.5580160615662692E+20 6.7545004770397559E+20 -3.8492420877083155E+20 isc_spin Cu 1 C 93 -4.5050867792016605E+19 -2.6848527581312930E+19 1.0517458775590709E+20 2.7283227180961047E+19 1.5186435422346599E+20 -2.5808114911721334E+20 6.9696487715131335E+19 3.1481339867827110E+20 2.0301176222770469E+20 isc_spin Cu 1 C 94 -1.2742001621228964E+18 -2.9355891433809158E+19 8.3231151711959237E+19 -3.7295024475632522E+18 1.2031180342293724E+20 -2.0739069174087719E+20 6.1439798639112757E+19 2.2164068396080231E+20 2.0864269187792722E+20 isc_spin Cu 1 C 95 -4.5812068026679347E+17 6.2373075412005110E+19 5.7491769382585369E+19 6.9511861351764582E+17 1.4619354354848104E+19 -2.0891898840196448E+20 1.4843743651562104E+20 2.1475445962801542E+20 1.2256231437311989E+20 isc_spin Cu 1 C 96 -1.8304154768367702E+19 1.8091321425472946E+20 -1.9725072973082972E+19 -5.3611578443542036E+19 -2.4827605390679795E+20 -1.6559319777143351E+20 3.1017348390749805E+20 3.6559479874294481E+20 -2.1538955252765917E+20 isc_spin Cu 1 C 97 4.4914018619515155E+20 2.3262688242648947E+20 1.5700953978632916E+20 -1.5955589268879524E+20 -3.4902391110074525E+20 -3.9952951292949214E+20 1.4189317408479621E+19 -2.4788118460839320E+20 4.1033989698995578E+20 isc_spin Cu 1 C 98 6.4267549789698117E+20 -4.8276946442841319E+20 1.0526821112799704E+20 -5.7406446508776804E+20 1.1496883362975138E+20 -6.0848531223798940E+20 -2.9614456392610519E+20 4.0660318465541453E+20 8.2119897293034553E+20 isc_spin Cu 1 C 99 2.4392011538724402E+20 2.3471924804234851E+20 2.1049836922687871E+20 4.8748168442325778E+19 -2.1504476760226133E+20 -4.9419636114175499E+20 8.3164081698661417E+19 -2.1353960507430339E+19 3.6909576613059756E+20 isc_spin Cu 1 C 100 1.8082413157180621E+20 1.4542895212478587E+20 1.5076556509708127E+20 3.9199044052164526E+19 -2.5120494494527658E+20 -2.5945182128398615E+20 -1.0276343084896236E+20 -6.9845981569411072E+19 1.0493643465979848E+20 isc_spin Cu 1 C 101 3.5013241366872351E+18 3.0234813870320720E+20 1.7769480628674511E+20 8.2821853916073886E+19 -3.4088544496180344E+20 -4.5920007709666876E+20 3.7089556245823370E+20 5.2737263187548674E+20 -8.3180491556494442E+19 isc_spin Cu 1 C 102 -9.8915592069683323E+18 3.4226460415862813E+20 1.0471628163703729E+20 5.1634006157369000E+19 -5.1294903132610114E+20 -2.4466477861168559E+20 4.7506833093917829E+20 4.5281783425771713E+20 -3.7190235998025489E+20 isc_spin Cu 1 C 103 -2.1279480553097363E+19 2.3498080792609243E+20 -2.3179549038675313E+18 -2.1233551519622808E+19 -3.6721943866380196E+20 6.7737961074068161E+19 3.3977474695795723E+20 1.6004415262314077E+20 -3.4855341896694399E+20 isc_spin Cu 1 C 104 1.2989105210814436E+20 1.4351082999079148E+20 -1.4221767370694543E+18 -2.6295217822646907E+19 -1.7751359875985880E+20 -9.1999868932319150E+19 1.0633891412567466E+20 -1.2820603093130063E+20 6.1810033968762028E+19 isc_spin Cu 1 C 105 1.6563408772648747E+20 -9.7900241479192117E+19 3.5468014570058324E+20 -5.5343459944386396E+19 2.4704746450251321E+20 -7.0757561485641345E+20 -2.4384169963192376E+20 4.5415177577554215E+20 6.5154684647644883E+20 isc_spin Cu 1 C 106 -2.6272788340348400E+19 1.3431690585281862E+20 2.2743882308236961E+20 6.7208221885729898E+19 -6.0983023962558308E+19 -5.0448114921724628E+20 -8.8453839811030090E+19 4.4790945303331157E+20 3.4743221113514377E+19 isc_spin Cu 1 C 107 3.1310667263158780E+20 2.2997768994739847E+19 4.3900601654593271E+20 -3.3160930189954358E+20 -3.9246935214653427E+20 -1.0054919574252290E+21 -2.5387551924578055E+20 1.1809813527690113E+21 3.7832368660505305E+19 isc_spin Cu 1 C 108 2.2319925528356058E+20 -1.2131392537286305E+20 6.5161456776341946E+20 -1.6479799038664501E+20 2.6587156883346017E+20 -1.4953723198459677E+21 -2.6923165993499479E+20 1.4353616386920452E+21 9.0654881680946980E+20 isc_spin Cu 1 C 109 1.4016988770331818E+20 -4.8491657823078128E+20 3.9471450783784239E+20 -3.4299629432349950E+20 6.5059541526693374E+20 -7.3401535431174390E+20 -3.8645271079236810E+20 9.6776880346897724E+20 8.5852728790839879E+20 isc_spin Cu 1 C 110 6.5307188852189050E+20 -1.5079546239417303E+18 -2.0132045377688735E+20 -6.9454999982292166E+20 -2.4411757803982160E+20 -7.5809172496674587E+19 6.0858325180850471E+19 -3.2982705116423553E+20 4.4908989153621017E+20 isc_spin Cu 1 C 111 3.6257194535240676E+20 3.6153559876999997E+20 2.9778940096412195E+20 2.0880827584575881E+20 -2.5660219817496818E+20 -4.5885895622934168E+20 8.1966047298232801E+18 -6.1177471850063397E+20 6.5212588957539474E+20 isc_spin Cu 1 C 112 2.6979526465466404E+20 1.8927713944594501E+20 2.7867397036949203E+20 2.6900611996545378E+20 -2.2071063118353026E+20 -1.5373860924193499E+20 -4.5560181806177347E+20 -8.1990835385524027E+20 3.4051233434340327E+20 isc_spin Cu 1 C 113 2.0064312016358493E+20 8.3946759141296062E+19 -6.8582738061205258E+19 -8.1502945795874439E+19 -1.9870389318194368E+20 1.4593106676480595E+20 -1.3138902592385337E+20 -4.9757008192747117E+20 4.0696568537056256E+18 isc_spin Cu 1 C 114 3.8943041987836543E+20 1.3919686608712011E+20 -3.0428775203037564E+20 -4.4304103347989316E+20 -3.7604852492917631E+20 2.0413096910213946E+20 2.4820502671654647E+20 -4.0440027492947093E+20 -1.2393101545723636E+19 isc_spin Cu 1 C 115 2.9847706271345248E+21 -1.2905298421981582E+22 -4.2842369620475951E+21 -1.6792078203496348E+22 9.7968168043321937E+20 1.1333260218198066E+22 -6.3935613832949924E+19 1.4434497076428429E+22 -8.4026567731678649E+21 isc_spin Cu 1 C 116 7.3879772689113459E+22 -5.7631254701584987E+22 3.7271966650016817E+22 -6.1174946127591103E+22 9.7161641354790747E+22 -3.3838580590231834E+22 4.2146755039161131E+22 -2.5251028463165488E+22 2.3893195014340020E+23 isc_spin Cu 1 C 117 -2.6307040446403830E+19 1.7907719458618445E+20 -4.0913122309516984E+19 1.0844606353834557E+18 -3.5343247167743564E+20 1.0104604249760439E+20 -1.9777234206511493E+19 -8.0796200741730898E+18 -4.7347033373251535E+20 isc_spin Cu 1 C 118 3.2011055860488995E+19 3.7122616614396469E+19 -5.3032503908501496E+19 -7.1483586037003395E+19 -1.6797017363880811E+20 6.6339116835132875E+19 -3.1877388815948325E+19 2.1614524561204106E+18 -2.1680790108829083E+20 isc_spin Cu 1 C 119 2.0212902951259021E+19 8.4208320553067856E+19 -2.1808182388914258E+20 -2.1343792522352681E+19 -2.7963915508998504E+20 3.5697036968839040E+20 1.1982044410839583E+18 -3.7388168230018476E+20 -4.1933011117801695E+20 isc_spin Cu 1 C 120 -1.7637964644802094E+18 1.5091772985688241E+20 -2.3422622210057893E+20 4.2906812289957503E+19 -2.8271225757518089E+20 4.7376734850337866E+20 8.5865813994547200E+19 -5.6838366068764285E+20 -3.8425064365580262E+20 isc_spin Cu 1 C 121 -1.4005628086335537E+20 1.7451634416240798E+19 -1.7077170176933115E+20 6.3923659676590457E+19 -6.2789853481865658E+19 3.9229909061156379E+20 1.9135637180657050E+19 -2.3536119921713591E+20 -3.5931696121934407E+20 isc_spin Cu 1 C 122 -2.8970143752128810E+20 -1.6128268271857349E+19 -2.3431868713714201E+20 1.5974470010592421E+20 6.7767917712620249E+19 5.1885771405093700E+20 2.1219968948233490E+20 -1.9740730589682372E+20 -3.9312553252755007E+20 isc_spin Cu 1 C 123 -2.9237648790339564E+20 2.4798992720468836E+20 -3.1287820345755894E+20 2.8370746519962789E+20 -1.7716609494235778E+20 5.9206582901433827E+20 5.4591560551276020E+20 -4.3420897218542200E+20 -5.0656405709742277E+20 isc_spin Cu 1 C 124 -6.9755878921697214E+19 2.6028338783062793E+20 -3.0383216512552219E+20 1.5208558868844596E+20 -3.2805671989089626E+20 5.8496003619174718E+20 3.1822856158082276E+20 -7.1505050396699093E+20 -4.4477139102027022E+20 isc_spin Cu 1 C 125 9.6294253562399252E+18 2.4256994750130942E+19 -5.8307441764129587E+19 -6.1273602318924571E+19 -1.2053346781385413E+20 6.7237792313045869E+19 4.8994576287931955E+18 2.5840135072789500E+19 -1.8557657894924157E+20 isc_spin Cu 1 C 126 1.1006275620379431E+19 2.0880120726433485E+19 -2.9587596219816333E+19 -2.7352237977539158E+19 -1.0979348870099567E+20 5.8931263329221296E+19 -5.1595665398004417E+19 -2.1992751447710020E+19 -1.6082161139392424E+20 isc_spin Cu 1 C 127 -3.4606449815249894E+18 3.1412764244377170E+19 3.9034410568090239E+19 1.3400370045009637E+19 -1.3619386311902854E+20 -2.7435708063591186E+19 -1.2182983888308054E+20 6.6291306390904742E+19 -1.9247837559760110E+20 isc_spin Cu 1 C 128 -8.2353650474393436E+19 8.1227387822338490E+19 5.2601644821225144E+18 9.8906192940570952E+19 -2.2548394733985199E+20 8.0060756521122628E+19 -1.4020825660820585E+20 1.0049161844024031E+19 -4.1956057978164760E+20 isc_spin Cu 1 C 129 -4.5300304657638441E+19 3.3932778887966110E+19 -5.1623570196275880E+19 3.6338849969651286E+19 -1.1596244052928625E+20 1.4376032030021439E+20 -2.9124974535865528E+19 -7.8731264258621407E+19 -2.4558260144690020E+20 isc_spin Cu 1 C 130 3.4306414910880428E+19 2.6061322026475828E+20 1.1946789999753016E+20 6.2699894248744059E+19 -5.0016963043190492E+20 -2.4664326277311706E+20 -6.3728879766696313E+19 2.3012383891805467E+20 -4.4047455031191942E+20 isc_spin Cu 1 C 131 6.4440863468330926E+18 9.2902301710521729E+19 -9.7069067965159473E+19 -4.2609070953033636E+18 -2.0509033902882410E+20 1.9176994390741831E+20 3.2702731250353955E+19 -1.9016273773921839E+20 -2.6531012527470461E+20 isc_spin Cu 1 C 132 -2.8876099838840439E+19 7.6632061559082779E+19 -1.1054753591336418E+20 1.8984497298600161E+19 -1.4854239534935219E+20 2.0039757567624502E+20 5.7046446513434845E+19 -1.7296039085983456E+20 -2.4160835917209453E+20 isc_spin Cu 1 C 133 -5.5019170264802968E+19 1.0731266176904923E+20 -4.7722258627278291E+19 8.2081763418613350E+19 -1.7191336223641043E+20 1.1847806277969684E+20 5.2176905686834864E+19 -9.9939658293583970E+19 -2.5533245307649920E+20 isc_spin Cu 1 C 134 -4.3682051398638346E+19 1.7405293087200798E+20 9.9541667103367889E+19 1.4617276194810629E+20 -3.0905363885256573E+20 -1.4043120891299239E+20 -5.4067855330202427E+19 1.3058749365671518E+20 -3.2425149403957101E+20 isc_spin Cu 1 C 135 -5.2111883248039520E+20 1.5717052535763599E+20 -1.4860896363165555E+20 4.3948468681886132E+20 1.0161283346538201E+19 3.5081852298326357E+20 4.9853492858782129E+20 1.4389800564617031E+20 -5.6035351379420434E+20 isc_spin Cu 1 C 136 -2.9500648155339879E+20 8.3144589356113953E+19 -4.3825832217139859E+20 -3.6167528736754139E+19 -3.1169004470149218E+20 5.5869820972518251E+20 -1.0783949548595832E+20 1.5926282148073226E+19 -1.1012722858912649E+21 isc_spin Cu 1 C 137 -4.0100545414002128E+20 3.0107813284283993E+20 -6.0534069929952985E+19 4.2341383525287277E+20 -2.6979243339679157E+20 2.5986272361522368E+20 3.6522750682202263E+20 3.4324936416639169E+19 -6.9191638093358472E+20 isc_spin Cu 1 C 138 -2.5152949855028655E+20 1.3550676475186980E+20 -8.7087090579995034E+19 2.5308730042156879E+20 -2.4760637460287822E+20 1.8920687378160570E+20 2.9735495089455124E+20 1.4537427250631216E+20 -5.6260857956397312E+20 isc_spin Cu 1 C 139 -1.0228513164531786E+20 5.2675738027574185E+20 8.0610303489173144E+19 4.6892817750033760E+20 -1.0246522481440689E+21 -2.0503003227856208E+19 1.4519655682447081E+20 -1.7183887877571297E+19 -1.0697070171197701E+21 isc_spin Cu 1 C 140 -1.5659683608371947E+20 6.2018099055549874E+20 3.8384707859017643E+20 5.4302659449451486E+20 -8.3590858805972500E+20 -5.2874358247688942E+20 -5.4893654406596985E+19 3.3314131274115292E+20 -7.6757073912859433E+20 isc_spin Cu 1 C 141 -4.2151182509453410E+19 2.3193293587278332E+20 2.8837420498559078E+20 3.5874010099764639E+20 -4.7425760403281012E+20 -4.2385950755977953E+20 -1.5515705794111816E+20 2.8916154894689308E+20 -3.8640659589193033E+20 isc_spin Cu 1 C 142 -2.2169545458559422E+20 9.5225937532152611E+19 1.1465237429265549E+20 2.9091163477725086E+20 -2.5562303073637777E+19 -6.5950240209925194E+19 5.1195796415050965E+19 1.6413436218007699E+20 -2.0167505282392159E+20 isc_spin Cu 1 C 143 -9.1570510274015789E+19 1.1291657438773210E+20 -2.6970036204184103E+20 -6.9821690872568300E+19 -3.8632554662878314E+20 5.7318465542727801E+20 2.2694943306229371E+19 -2.7829607257717110E+20 -7.9238069577005584E+20 isc_spin Cu 1 C 144 -4.6246891120491774E+19 2.5565523299530686E+20 -1.9113608054453545E+20 2.8830789762497208E+18 -4.0591553242346232E+20 1.3229276568897254E+20 3.2102155289508427E+20 9.7036537438037975E+18 -4.9279799563718558E+20 isc_spin Cu 1 C 145 -2.3784816253406301E+20 3.9828360711077311E+20 -2.2046695182308354E+20 1.6236060504498995E+19 -1.1419484957398847E+21 1.2326554229350944E+20 -6.8080042583115252E+19 6.4965109336841598E+20 -1.8401159676938334E+21 isc_spin Cu 1 C 146 -1.9576115304679463E+20 4.2960414113006407E+20 -4.3126123556094273E+20 -7.2419541253081145E+19 -1.4830886542693918E+21 1.0929035858565404E+21 -1.6577192561481181E+20 -2.8306965238298087E+20 -2.4346889539578385E+21 isc_spin Cu 1 C 147 1.3669250041195712E+20 -5.0736134690274886E+19 -5.5253296363370139E+20 -3.1716610568399933E+20 -6.3436084353578631E+20 9.1674860232333512E+20 -4.1722012114513330E+20 -7.1489924042323355E+20 -1.1142995946389273E+21 isc_spin Cu 1 C 148 -4.7996294919155470E+20 -1.1579916452441227E+20 5.6444330214192955E+19 3.7751057933779816E+20 3.0383659916790091E+20 8.5403018171533885E+19 -7.0623916214042534E+19 3.7288913363871780E+20 -3.0707865478373179E+20 isc_spin Cu 1 C 149 -6.9588695135741280E+20 2.4460176147014726E+20 -4.2861327190895624E+20 5.4177576667695697E+20 1.8363962580360351E+20 7.0925037773678890E+20 1.1645933092412709E+21 -1.0730272283501201E+20 -4.7711021929196919E+20 isc_spin Cu 1 C 150 -4.3383808339555857E+20 -8.7210945316093018E+19 -4.7447491233761788E+20 4.3501040343804150E+18 5.8430494713765036E+20 5.6433799343763122E+20 1.1176612631283187E+21 1.5945691735710636E+20 1.3105752413512483E+20 isc_spin Cu 1 C 151 -1.7458929085801991E+20 -1.9211092429835705E+20 -7.9562408486594478E+19 -3.6430961736570352E+19 5.0384413841538738E+20 6.8066476539788083E+18 2.8741405717205988E+20 3.0060770901006732E+20 3.4070393527112558E+20 isc_spin Cu 1 C 152 -3.1713511962475685E+20 -9.9188597031246184E+19 2.0294152368721379E+20 3.0916932577794261E+20 3.1505274296613765E+20 -1.8349231981151981E+20 -7.6151498950298681E+19 4.2419078059433178E+20 3.2963904067996680E+19 isc_spin Cu 1 O 1 8.7657515784218844E+20 5.4763853840636308E+21 2.9006959287659921E+19 4.3698197521858078E+21 -6.4802249891158478E+20 -1.2930213694704766E+21 5.1433238210630889E+21 -7.8068581699389730E+21 7.7972957200865800E+21 isc_spin Cu 1 O 2 -3.9401816937753928E+22 3.4757314986904490E+22 5.0541412125174347E+22 3.3439790207696739E+22 1.3949299056000201E+22 6.4519635457733495E+21 4.3890666809813769E+22 1.4209776809172319E+22 -2.0775780002413465E+21 isc_spin Cu 1 O 3 -2.2263270938677724E+21 1.2220668125618968E+21 2.1005038351955788E+21 2.6416462196684604E+21 -8.0460803772206484E+21 2.2629662555399337E+21 1.6780103295377552E+21 4.8182227148378598E+21 -1.3349210715096690E+22 isc_spin Cu 1 O 4 -4.6144823567397033E+21 5.0841854176088434E+22 1.7509865812794016E+22 5.0148857168831858E+22 -1.9883629166385399E+21 -4.7054855636174886E+22 1.6582334541728894E+22 -4.5602832663293175E+22 4.6161001853692590E+22 isc_spin Cu 1 O 5 -8.7401969779334617E+20 -5.4786295129870151E+21 -2.9307796489074901E+19 -4.3720636025918351E+21 6.5005025646506607E+20 1.2931360136354909E+21 -5.1426049320084350E+21 7.8052421136023269E+21 -7.7919443016389975E+21 isc_spin Cu 1 O 6 3.9391283981966434E+22 -3.4763415921749809E+22 -5.0544033329092334E+22 -3.3446767401861747E+22 -1.3941188553453995E+22 -6.4350564103259402E+21 -4.3891599336511478E+22 -1.4197103294418665E+22 2.0654949295773343E+21 isc_spin Cu 1 O 7 2.2282511706231116E+21 -1.2229882592161447E+21 -2.0990873260668391E+21 -2.6419353968023836E+21 8.0463515103062917E+21 -2.2637550398425515E+21 -1.6769388879681505E+21 -4.8192286580811812E+21 1.3353387153903168E+22 isc_spin Cu 1 O 8 4.6117865835015795E+21 -5.0846331638003939E+22 -1.7518609962988992E+22 -5.0155165757963267E+22 1.9892742463566140E+21 4.7059620276414546E+22 -1.6591528861756396E+22 4.5608902235966249E+22 -4.6175428903951273E+22 isc_spin Cu 1 F 1 7.4190763252786875E+22 -5.6311267688168022E+22 3.3331947815313085E+22 -4.0512840770990228E+22 6.5397146429543732E+22 -6.0792462448458371E+21 3.0133578246298366E+22 -4.9384532269534873E+22 2.0256733298231287E+23 isc_spin Cu 1 F 2 1.1954331538019225E+23 -8.6116693406964502E+22 4.6851100345557152E+22 -6.5052504470025220E+22 2.6006366580648144E+22 2.7659179832010963E+22 4.7421985368909277E+22 -6.6735985836664904E+22 2.1749240228336648E+23 isc_spin Cu 1 F 3 -5.6342791610824672E+22 4.2454318351779763E+22 -2.7371129084311134E+22 3.1085665253491265E+22 -5.3447088058344195E+22 8.1442656512931487E+21 -2.6081825394976243E+22 3.8509928211362401E+22 -1.6523644065816732E+23 isc_spin Cu 1 F 4 -8.4911650877294527E+22 6.6978065692699646E+22 -4.3840431357268144E+22 5.8974546280052687E+22 -1.0453253532822835E+23 1.9877792075404127E+22 -3.3205472243427729E+22 5.9393606197632462E+22 -2.6640488582139857E+23 isc_spin Cu 1 F 5 -7.4166427511601133E+22 5.6289230322161290E+22 -3.3317596921113961E+22 4.0498664910881607E+22 -6.5393969836305387E+22 6.0889465592283451E+21 -3.0123260559827162E+22 4.9376357331796679E+22 -2.0252652686051855E+23 isc_spin Cu 1 F 6 -1.1951976129738118E+23 8.6102058122637161E+22 -4.6847330870375240E+22 6.5043801959388211E+22 -2.6013651378785005E+22 -2.7644870778038727E+22 -4.7410966608769209E+22 6.6715017972250057E+22 -2.1746363876034141E+23 isc_spin Cu 1 F 7 5.6323308358373850E+22 -4.2440368940953918E+22 2.7362999568393969E+22 -3.1075867618034516E+22 5.3425178356562881E+22 -8.1409948307928478E+21 2.6073852485091115E+22 -3.8492065912602816E+22 1.6517504308099272E+23 isc_spin Cu 1 F 8 8.4893136367921431E+22 -6.6962608074018787E+22 4.3828746231562965E+22 -5.8962697942438542E+22 1.0451290504281313E+23 -1.9875305156157601E+22 3.3200240481284836E+22 -5.9382346993044575E+22 2.6635142967998927E+23 isc_spin Cu 1 P 1 -3.5736360894364411E+21 3.3393734224389564E+20 -4.7441830361450928E+21 -3.6205314809600829E+21 3.8317983004138720E+21 2.9182925261582264E+21 -1.0005514694249752E+20 3.0744579378777125E+21 -3.8055107666111349E+21 isc_spin Cu 1 P 2 -3.0509729436363293E+19 1.1966875472500752E+20 -2.8942563729881589E+20 2.0510972897013621E+19 2.8475769364352143E+19 5.5331305858371407E+20 9.0065746488347279E+19 -7.8067324145280221E+20 -5.5648585516339823E+19 isc_spin Cu 1 P 3 4.6548892228167491E+21 -5.4416537210861136E+21 -2.5134415487410598E+21 -2.6688550931119724E+21 1.1083011551649624E+21 -1.2598788079007013E+21 -8.8223036304560855E+20 -1.0599987202883931E+21 5.2759491059770867E+21 isc_spin Cu 1 P 4 -7.3587917846301901E+17 -2.2589350720454722E+20 1.1246589533027202E+20 9.5186850682903675E+19 4.1880372077345466E+20 -1.3203727097406959E+20 5.8255771798772253E+19 2.4438841791980249E+19 5.6408558456402569E+20 isc_spin Cu 1 P 5 3.5779390904107705E+21 -3.3554634237191723E+20 4.7508126692050479E+21 3.6252584370437462E+21 -3.8370496441119004E+21 -2.9206545513937958E+21 9.9834600351361335E+19 -3.0778120866899401E+21 3.8089696011323279E+21 isc_spin Cu 1 P 6 3.0568599262184702E+19 -1.1951272266007046E+20 2.8925156235849027E+20 -2.0550949354310816E+19 -2.8601566002402759E+19 -5.5324289922892608E+20 -8.9743863897000133E+19 7.8051833946358402E+20 5.5684361387768947E+19 isc_spin Cu 1 P 7 -4.6686357085793886E+21 5.4599375308427991E+21 2.5167958200679043E+21 2.6763174211705131E+21 -1.1118079852101771E+21 1.2651833949378941E+21 8.8708233721209867E+20 1.0594645227688910E+21 -5.2909742119032162E+21 isc_spin Cu 1 P 8 9.1595960301677773E+17 2.2567809981643063E+20 -1.1219697704743441E+20 -9.5089715584681624E+19 -4.1906813325484897E+20 1.3165368015473780E+20 -5.8626429853469549E+19 -2.4132173222596862E+19 -5.6422546701395414E+20 isc_spin Cu 1 Cu 1 -2.3634342288523295E+22 2.7482208327294192E+22 4.3358423732825568E+20 2.5054463168846745E+22 -4.7729685997263862E+22 7.8567262327127409E+21 4.3498336350463098E+21 3.1369598076117477E+21 -7.0550654320579334E+22 isc_spin Cu 1 Cu 2 1.4412862800184381E+22 -8.9465806701648706E+21 1.3166469467954869E+22 8.3554784569496594E+21 -1.1245784871796283E+22 2.8063133207951806E+22 9.4317644063468463E+21 -2.6686664819691814E+22 1.1662008185215936E+22 isc_spin Cu 1 Cu 3 2.3691000418110640E+22 -2.7522128038680680E+22 -4.2568631122958418E+20 -2.5071479779827703E+22 4.7777690748976431E+22 -7.8433314861750398E+21 -4.3791020312278367E+21 -3.0978454562601267E+21 7.0567192684603776E+22 isc_spin Cu 1 Cu 4 -1.4454772773662728E+22 8.9683109945866338E+21 -1.3154576512204241E+22 -8.3637034169079316E+21 1.1280055314928957E+22 -2.8110460379688646E+22 -9.4530300220382726E+21 2.6734690773827932E+22 -1.1667633592234282E+22 units isc 10^19.T^2.J^-1 isc Cu 1 H 1 -1.3192363474680028E+20 1.2200796169622861E+20 -1.0044794199229925E+20 1.3212650338533851E+20 -1.9337280693111213E+20 2.3330871674860641E+20 1.0673555888867882E+20 -1.4124469897048447E+20 -3.8448521635157803E+20 isc Cu 1 H 2 -4.3616238336370796E+20 -3.6782392588114600E+19 -8.4992886116115857E+19 2.5037787424783896E+20 6.8120565728414628E+18 3.1296828842081609E+20 3.6955251291489731E+19 2.7085088111748740E+20 -6.6611299477113419E+20 isc Cu 1 H 3 -2.5389965050745202E+20 -3.9623714050926995E+20 -3.2035769214301097E+20 -3.0486413988464420E+20 1.1207515750216766E+20 6.3276552538205821E+20 -2.6501929818671586E+20 2.2694544880981534E+20 -7.0813112483085943E+20 isc Cu 1 H 4 2.7773312236426268E+20 -4.2243193604077601E+19 -2.8736983966695247E+20 -3.7787141630326696E+20 -6.0452515089198245E+20 6.3816777807505169E+20 -6.1701237854275371E+20 -7.4926050964880359E+20 -7.4828330598023273E+20 isc Cu 1 H 5 7.2941209173750628E+19 1.8883023762935103E+20 -2.0991168301836268E+20 -2.9123502294631477E+19 -5.6912178223777867E+20 4.7003934641809922E+20 -1.6080450633359249E+20 -5.4983743593821281E+20 -7.1519431319909892E+20 isc Cu 1 H 6 1.1032963308907692E+19 3.3536925513115734E+19 -5.0970478462891696E+19 2.8226264300524918E+18 -7.0752105446709051E+19 1.0439304750105076E+20 1.0901786614720948E+19 -1.3560543007220803E+20 -8.4430825711515943E+19 isc Cu 1 H 7 -5.2310749235507839E+19 -1.8548531382375268E+19 2.2113658061554844E+19 1.3550339033593260E+20 1.2976755098432181E+20 7.0654843181360882E+19 -1.5848910289290228E+19 -2.0122140572432551E+20 1.3332142905895831E+20 isc Cu 1 H 8 -3.4607311273847554E+20 -9.1882324423430095E+19 -2.4632276861832803E+20 3.6847561023933003E+20 1.5988502286466839E+20 8.7504614868762440E+20 -1.2182790160465263E+20 -8.1403029542986147E+20 -4.2362611294990552E+20 isc Cu 1 H 9 -8.6876472738990424E+19 6.0018491256245158E+19 -1.0242937033923394E+20 3.5778594507142894E+19 -1.5119687255549225E+20 2.0305737897750521E+20 4.6136346656832586E+19 -3.6191823359359992E+19 -3.5812280862413645E+20 isc Cu 1 H 10 -6.4712496189729311E+18 3.9915994502601016E+18 -1.7881343801441753E+20 -7.3474838807741628E+19 7.8405826361832047E+19 2.0571089506397100E+20 2.9787113544455579E+20 -1.5310967114817012E+20 8.1564681572163240E+19 isc Cu 1 H 11 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-3.9751603599599067E+19 8.3029136421496803E+20 2.5620718270596012E+20 -2.7344429003753479E+20 -8.5166773309819978E+20 1.1319530153584664E+21 isc Cu 1 H 16 2.4850265411645612E+19 -1.3561265806464747E+20 -2.5473760282428267E+20 -9.0486617519419539E+19 -2.9538309138720379E+19 6.4120704627258242E+20 -2.9186167419089306E+20 -6.7149767962692957E+20 -2.9926552143818706E+20 isc Cu 1 H 17 -1.0594528716391154E+19 -1.6886658075419188E+20 -2.8691147424944570E+19 -2.2280069269477736E+19 2.5277230056694504E+20 1.3460458808078264E+20 -1.7922353157186339E+19 -8.8687806851597127E+20 7.7261647541194195E+20 isc Cu 1 H 18 -1.0734072262723361E+19 -1.1270553622925563E+20 1.0931645366653903E+20 3.0914735737081725E+19 2.0406862107385168E+20 -1.3602417962350194E+20 -1.3818131290240388E+20 5.3127374635163623E+19 2.6620293884024481E+20 isc Cu 1 H 19 -9.2401434262470509E+19 -6.6202446602679886E+19 2.2099415310377996E+19 1.5175127954462095E+19 7.5038380409087246E+19 -2.4505316673764614E+19 -3.5478960830935642E+19 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7.5878327291990888E+20 -1.8601530474464202E+20 5.8652588066616646E+20 -1.0932821805832244E+21 5.0013823156077376E+20 3.8832705490245891E+20 -6.6449629925291275E+20 -1.3400895848954158E+21 isc Cu 1 H 25 -1.6685014764619173E+20 2.0483048615324113E+20 -2.4828794614949141E+20 1.8499634365778811E+20 -2.4134375772742766E+20 4.9419084977485375E+20 3.0806705946867918E+20 -4.1040062017944466E+20 -4.9731282918033202E+20 isc Cu 1 H 26 -5.3434200208494251E+20 -6.5139063293964609E+20 -3.6491036902599419E+20 -2.7262115557796309E+20 4.0198594824991565E+20 8.3680672411950763E+20 -4.4164750468919545E+20 6.8313350124267373E+20 -1.0673821391409159E+21 isc Cu 1 H 27 -3.8080963801025479E+20 4.8616784603934368E+19 -4.7402330671931418E+20 -4.3158335715528829E+20 9.2518174731942314E+19 3.0892521681994777E+19 1.5573710358301159E+21 1.0383250914725517E+21 -7.0656443757741703E+19 isc Cu 1 H 28 -1.0094219311553162E+20 5.6741167714828747E+19 1.3573158483280781E+20 1.1773303371713120E+20 1.2841553454592701E+20 -3.2989901002112231E+20 2.7222567079898998E+20 3.8851751584346997E+20 2.3318969154161620E+20 isc Cu 1 H 29 -2.9360926730677083E+20 -2.4795822704183808E+19 5.7110941519201482E+20 6.1911026287757204E+20 3.3449503596358900E+20 -6.1878071038253715E+20 -3.5040912629858396E+20 2.9826148567561096E+20 4.0959712479972852E+20 isc Cu 1 H 30 -7.8193521480042493E+20 2.8992162353609523E+20 3.3770270737149900E+20 1.1204548085772757E+21 2.9933013624465510E+18 -1.4675119039651672E+19 3.7100922322400420E+19 1.4408762407675412E+20 -6.2777961846696274E+20 isc Cu 1 H 31 1.0863978659821194E+20 6.7843004153875022E+19 1.1331235355398436E+20 -2.4802135959983727E+19 4.1482157845766487E+18 -3.1484539464935689E+20 9.6391635550581866E+19 1.6285753896466511E+20 2.7974518710531274E+20 isc Cu 1 H 32 5.6229815067635037E+20 9.3559146316465193E+19 1.0759151919745229E+20 -4.1338317159198386E+20 -2.4671112773864358E+20 -4.7897361712153231E+20 -1.0677229083166930E+20 -5.1586378418181210E+19 5.1278405808881349E+20 isc Cu 1 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1.0279431262792625E+20 1.3751732143892523E+20 1.4667885305133649E+20 -1.5612407333588681E+20 1.0090172713678532E+20 isc Cu 1 H 38 2.2757038001791540E+20 -2.1631325877761186E+20 -8.4662726670525235E+18 -2.4944864785691935E+20 5.1850785126742943E+20 -1.6222747442428825E+20 1.7298587201959644E+20 -1.1903554032133056E+20 9.6605107600768159E+20 isc Cu 1 H 39 6.2918044847916196E+19 -9.2328847590052229E+18 9.1034172498549785E+19 -4.7778087456292667E+19 2.7379553242606260E+19 -2.1918448174501944E+20 -2.1847992867629810E+19 1.5548084146656982E+20 1.8025506777017218E+20 isc Cu 1 H 40 -1.4312610466235523E+19 -1.3899897314832935E+19 9.6221171222822601E+19 1.2826956341261030E+20 8.7045453963654480E+19 -5.9864193574942573E+19 -1.1946624809133754E+20 -1.0752967657523696E+20 1.3941983734467017E+20 isc Cu 1 H 41 -7.8702359826912143E+18 -5.0580255191432913E+19 1.2307967994400186E+20 1.6797897610686960E+19 1.2920645220255936E+20 -2.2997474668869757E+20 -3.9260452263923393E+19 2.8458590862002255E+20 1.5775686765721780E+20 isc Cu 1 H 42 3.4064328194779468E+19 -3.7016349302820119E+19 1.3102625824859706E+20 3.6821016883014257E+18 8.4004876862239228E+19 -2.3321034983524060E+20 -8.2572009918975820E+19 1.7934615774461900E+20 1.8805601482538500E+20 isc Cu 1 H 43 7.2446113715471843E+19 -6.6315156617206530E+19 7.2571356756218577E+19 -8.0138395051007033E+19 9.4554589597566190E+19 -1.6865906428621124E+20 -6.4317292351384936E+19 1.3263590350065376E+20 2.0431297356108559E+20 isc Cu 1 H 44 1.4290062774669859E+20 -1.3915066148537837E+20 -2.4216306456193647E+20 -2.4734491350348353E+20 2.0599501241031678E+20 3.3713405829026788E+20 1.1120625729010790E+20 -2.0781772389069190E+20 1.2417267086596928E+20 isc Cu 1 H 45 -9.9746033414837813E+19 -3.2113325844159608E+20 -3.1596570539138200E+20 -1.4507964900053111E+19 6.1893163583101508E+20 7.0671323362723299E+20 1.1334431816862071E+20 -7.2127373182800639E+20 3.8627403867345925E+20 isc Cu 1 H 46 6.9899395291309195E+19 -5.2772550015179607E+20 8.2827687395771417E+19 -2.9102764286998866E+20 8.8498197514166547E+20 -2.3077731615300079E+20 -1.1024634909849022E+20 3.6029610361495965E+20 9.8302069121565485E+20 isc Cu 1 H 47 8.8591923141807636E+18 -4.6793344600785630E+20 -3.7609306422089626E+20 -4.8423550348407185E+19 9.9106523718604161E+20 8.6141473377425700E+20 -1.4245012438391276E+19 -2.4860555424356883E+20 2.2450181577455600E+20 isc Cu 1 H 48 1.9628429211222307E+19 -5.6553639253457207E+19 -2.5437329731350305E+20 -1.4733721920546295E+20 2.6188735125018616E+19 3.9628717837384450E+20 1.3167813854409895E+20 -2.7714654157740199E+20 -1.0037183571844393E+20 isc Cu 1 H 49 1.4687839476356376E+20 -1.6643517114870921E+19 -7.2657956546676269E+19 -1.7895811172183664E+20 -6.6358224927561417E+19 4.4853527789743956E+19 -3.2050588917303214E+19 -7.4611635001699090E+19 2.0288901392382312E+19 isc Cu 1 H 50 3.1205062745797696E+20 -7.9686011952446439E+19 2.4498983579442653E+20 -7.9234371085500940E+19 -7.7549433993071428E+19 -2.6712943174658857E+20 -7.1478209848508128E+20 -1.5588776200160002E+19 7.6513987057486168E+19 isc Cu 1 H 51 1.8144027979754445E+20 -2.5847803388376875E+20 1.2429374955465897E+20 -1.5759242485943134E+20 2.4060412433588099E+20 -1.0331840355657386E+20 -5.0491097457330376E+20 5.5219607208209744E+19 2.4729756700947320E+20 isc Cu 1 H 52 4.0973263403590667E+20 -2.1373088789754646E+20 -4.2166420716958830E+20 -1.5891248043575522E+20 9.1012869902705885E+20 6.8130018477016718E+20 5.6924032071434345E+20 -1.6332482419621109E+21 1.6287000870160994E+21 isc Cu 1 H 53 -2.3583186752089483E+20 -6.1592303569378987E+20 5.8168352746157349E+20 -1.1164191304289544E+20 1.8346250169253154E+21 -1.5967236284820449E+21 1.0312571163646034E+21 8.5926367468562075E+20 3.3396422940575216E+21 isc Cu 1 H 54 -8.1408902720675742E+19 4.1227560362283617E+20 4.5327037934111615E+20 3.1478372004315005E+20 1.1209895663030111E+20 -1.2440706668467834E+21 9.1729902399613200E+20 1.1283640699400427E+21 7.7038720095837540E+20 isc Cu 1 H 55 4.3359973739064680E+19 3.2649222147255177E+19 2.5023923466570678E+20 1.2078546470721661E+20 2.0599198053398341E+20 -4.9012333103820184E+20 9.7083957876236304E+19 1.9881931683707149E+20 5.8089953453085662E+20 isc Cu 1 H 56 1.2566649622665738E+21 -6.6480574094121239E+20 4.6159979407297393E+20 -1.2990215486170490E+21 7.4819564349643817E+19 -1.0467983733993455E+21 -1.6409204627405522E+21 3.1074589561509741E+20 1.1911441690108761E+21 isc Cu 1 H 57 4.0149206757493709E+20 5.6332293954264144E+20 9.2130259930005989E+20 7.8046308740814196E+20 -1.1455601903744752E+21 -7.5615470390812397E+20 -1.7677343998146073E+21 -3.2150914669947755E+20 -9.2730333412539040E+20 isc Cu 1 H 58 -4.1224370171904795E+19 3.6237464012546343E+20 8.4860093892358697E+18 2.9194554290128549E+20 -5.3881652943132066E+20 1.2600111793962792E+20 8.5702779169557688E+18 -3.5104976138356792E+20 -5.5766359092392978E+20 isc Cu 1 H 59 1.4922088712634591E+20 1.9342328559119335E+20 -4.4327260438531932E+20 -2.3612020213701122E+20 -3.2123699752848051E+20 5.6520730998250504E+20 4.8720126576146770E+20 -4.9067165401303109E+20 -3.4685998470290447E+20 isc Cu 1 H 60 4.0202743672727896E+20 3.1587647093085418E+20 -1.7420285446102932E+20 -2.9946268443574659E+20 -3.3078659318354372E+20 -1.1052876594321580E+20 6.1557146058152647E+20 -3.3952583553625116E+20 3.7210710682953325E+20 isc Cu 1 H 61 1.3197031494046840E+20 -1.2202529321359897E+20 1.0037924796394717E+20 -1.3223260742528356E+20 1.9338228175829864E+20 -2.3326664906205007E+20 -1.0665621446365363E+20 1.4127058423654482E+20 3.8450067714118058E+20 isc Cu 1 H 62 4.3626270048956324E+20 3.6788053962971001E+19 8.4905131345007837E+19 -2.5055135236227065E+20 -6.8602193878460805E+18 -3.1295110537650917E+20 -3.6831353621241537E+19 -2.7086568114540954E+20 6.6617586880260787E+20 isc Cu 1 H 63 2.5396292401981905E+20 3.9618893059773019E+20 3.2029380078207612E+20 3.0471117706996266E+20 -1.1208760058270445E+20 -6.3272877232561966E+20 2.6501455069796273E+20 -2.2687182666639671E+20 7.0809371194852901E+20 isc Cu 1 H 64 -2.7763031104424634E+20 4.2245216589192167E+19 2.8733572219583483E+20 3.7777861067266241E+20 6.0441018342157386E+20 -6.3810330461353293E+20 6.1689534964475350E+20 7.4908036686151444E+20 7.4824372982183572E+20 isc Cu 1 H 65 -7.2880447237743870E+19 -1.8879312342878847E+20 2.0989158737307235E+20 2.9080479246136091E+19 5.6905319376168963E+20 -4.7004017548919472E+20 1.6084579316111855E+20 5.4966803488179775E+20 7.1528815487980038E+20 isc Cu 1 H 66 -1.0999887586745766E+19 -3.3531574569648271E+19 5.0921877849629155E+19 -2.8945731251759314E+18 7.0735164511855403E+19 -1.0437271133483346E+20 -1.0824221746449703E+19 1.3560922556759317E+20 8.4444660964969513E+19 isc Cu 1 H 67 5.2356550817202102E+19 1.8551506411015791E+19 -2.2160532689554555E+19 -1.3559608519708221E+20 -1.2978699011146374E+20 -7.0654436783822103E+19 1.5930969611844850E+19 2.0124709403640106E+20 -1.3329252216596781E+20 isc Cu 1 H 68 3.4615187415196434E+20 9.1861461028409852E+19 2.4627124973772856E+20 -3.6861788501078186E+20 -1.5985249833293618E+20 -8.7508014509917641E+20 1.2194130259047011E+20 8.1410615945205095E+20 4.2374203860636054E+20 isc Cu 1 H 69 8.6915075951517794E+19 -6.0028910493669147E+19 1.0238626831702445E+20 -3.5848912758132204E+19 1.5122330158458067E+20 -2.0304400573538891E+20 -4.6057740785680785E+19 3.6186443942694547E+19 3.5819482872038831E+20 isc Cu 1 H 70 6.4624335235916984E+18 -3.9851312368639524E+18 1.7874876672824132E+20 7.3436324981172036E+19 -7.8405775834727694E+19 -2.0564659779942928E+20 -2.9775118472165025E+20 1.5303277464951806E+20 -8.1526259916547686E+19 isc Cu 1 H 71 -4.0624666462121959E+19 -9.7130794377425076E+19 7.3317266819168322E+19 2.6736220026582999E+19 2.6673414166113609E+20 -1.4156673393846200E+20 3.7755724495362351E+19 2.0930000929112791E+20 2.6663100893006876E+20 isc Cu 1 H 72 1.2438524126446635E+19 -5.5351532006792528E+19 7.3854774902327116E+19 -4.2858183448705505E+18 1.5161019361640661E+20 -1.5506329157091125E+20 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-1.1311963251198172E+20 -2.1517548010945197E+20 2.1213567200154472E+19 7.0411667548241936E+19 2.2699246402212127E+19 isc Cu 1 H 82 5.0794287968155619E+20 2.2023864710639003E+20 1.7740084335690298E+20 -6.5167662407152907E+20 -8.5129774389595629E+20 -8.0748768431728257E+20 -2.4123680315586124E+20 1.1082543414371779E+21 -5.0857308556669354E+20 isc Cu 1 H 83 -6.3131007935769035E+19 -2.7877709316232236E+20 7.5627421439737240E+20 -3.7455041446662052E+20 5.7514884536283077E+20 -2.0145909288763785E+21 4.1070958002503877E+20 1.9792535813869066E+21 1.7012249552578863E+21 isc Cu 1 H 84 2.6955435900733407E+20 -7.5894554773714213E+20 1.8591005239046193E+20 -5.8666903255842685E+20 1.0934419216019970E+21 -5.0001504698292974E+20 -3.8825107526661872E+20 6.6455037021785293E+20 1.3401576026372631E+21 isc Cu 1 H 85 1.6699158557568051E+20 -2.0492625715781134E+20 2.4808796027349631E+20 -1.8517612727390847E+20 2.4150640353970428E+20 -4.9389374434972441E+20 -3.0806089024347924E+20 4.1061356081291159E+20 4.9706260122974618E+20 isc Cu 1 H 86 5.3444308538823075E+20 6.5153372243320150E+20 3.6487414023252922E+20 2.7265567051144292E+20 -4.0198643622740420E+20 -8.3684629169273700E+20 4.4189846092638565E+20 -6.8296101498354808E+20 1.0673512604481714E+21 isc Cu 1 H 87 3.8082016274080026E+20 -4.8326650431600312E+19 4.7423649244443299E+20 4.3184601267476968E+20 -9.2740326943105401E+19 -3.1280556117300396E+19 -1.5571857364611364E+21 -1.0384603025627671E+21 7.0907441512029946E+19 isc Cu 1 H 88 1.0088355850675754E+20 -5.6752719487563809E+19 -1.3551392419888601E+20 -1.1759639335251843E+20 -1.2834261257150136E+20 3.2958188504266146E+20 -2.7228174419252540E+20 -3.8879726699401898E+20 -2.3262416195433208E+20 isc Cu 1 H 89 2.9365195707492110E+20 2.4721250042295620E+19 -5.7107581785942118E+20 -6.1906391075236309E+20 -3.3435555289971111E+20 6.1883670663182156E+20 3.5018656000697473E+20 -2.9811795711588978E+20 -4.0971796365031381E+20 isc Cu 1 H 90 7.8178225456786440E+20 -2.8984617396750152E+20 -3.3766061525975355E+20 -1.1202856753623902E+21 -3.0590634753039360E+18 1.4657279150816035E+19 -3.7042844368531431E+19 -1.4399751506686435E+20 6.2760011346662733E+20 isc Cu 1 H 91 -1.0862193211882078E+20 -6.7873070890592494E+19 -1.1328018825609495E+20 2.4827019732203057E+19 -4.1396869875253473E+18 3.1486738776928164E+20 -9.6563128032144474E+19 -1.6282039895697048E+20 -2.7985120217237497E+20 isc Cu 1 H 92 -5.6239683269486399E+20 -9.3575646157144801E+19 -1.0751535832868969E+20 4.1350970390051350E+20 2.4671769838567752E+20 4.7895908065362228E+20 1.0662983363137010E+20 5.1620235984146186E+19 -5.1288951534079587E+20 isc Cu 1 H 93 -5.3193425622618020E+20 3.1045338631339927E+20 -3.1861099384263292E+20 4.7910394803731313E+20 -1.2759345251052269E+20 5.9836997183980739E+20 8.2980149431940127E+20 -2.6718436639441420E+20 -6.0791936831013152E+20 isc Cu 1 H 94 -7.3487579003931341E+18 4.4760281918175242E+20 -2.6490536115343121E+20 2.2125991645967489E+20 -6.6937493303615357E+20 5.4299160193175290E+20 2.7491259848518405E+20 -9.2643396200871048E+20 -6.2369045570699985E+20 isc Cu 1 H 95 1.5875083132606243E+19 1.4842158702236221E+20 -2.4018102480435351E+20 2.6876856392734454E+19 -3.4990972478181415E+20 5.1371307761117639E+20 6.0469710454817126E+17 -6.1766444697541424E+20 -4.8645366041301706E+20 isc Cu 1 H 96 1.1550407968174993E+19 1.9061482481590837E+19 -5.0280127723311923E+19 -2.5877707970231849E+19 -7.4690107431402062E+19 8.7764336005586452E+19 -5.1734087409449851E+18 -7.3374335013274436E+19 -1.0790874913750860E+20 isc Cu 1 H 97 2.2870603198985282E+19 1.5438746712300251E+19 8.5836773269036974E+19 -6.4897620754546094E+18 -1.0281122574031426E+20 -1.3753615616071447E+20 -1.4676751235578692E+20 1.5610772272141340E+20 -1.0094478795866803E+20 isc Cu 1 H 98 -2.2762009834937759E+20 2.1629079288483774E+20 8.5070415796799427E+18 2.4952808613150412E+20 -5.1850243813597014E+20 1.6225718372553310E+20 -1.7312707258017995E+20 1.1900670012417460E+20 -9.6613706312277151E+20 isc Cu 1 H 99 -6.2957201692784681E+19 9.2274497122835415E+18 -9.0991503452529492E+19 4.7855487570977391E+19 -2.7362326628233040E+19 2.1917996908167329E+20 2.1771886336436642E+19 -1.5550239660989058E+20 -1.8027527602752795E+20 isc Cu 1 H 100 1.4318214831866761E+19 1.3899509109753682E+19 -9.6142843032231477E+19 -1.2823223073764660E+20 -8.7015106297605620E+19 5.9742398913152975E+19 1.1943293033694269E+20 1.0752553897294109E+20 -1.3927353801999560E+20 isc Cu 1 H 101 7.7903088264076872E+18 5.0609972642239840E+19 -1.2302311612232884E+20 -1.6719048082526411E+19 -1.2925964088357064E+20 2.2990696973657509E+20 3.9259592120183259E+19 -2.8460434024347422E+20 -1.5775753123526325E+20 isc Cu 1 H 102 -3.4088523503563932E+19 3.7016817212858040E+19 -1.3103428860151665E+20 -3.6743415191100488E+18 -8.3998208970481123E+19 2.3321884668694154E+20 8.2604938360590959E+19 -1.7933954057751888E+20 -1.8805868119288893E+20 isc Cu 1 H 103 -7.2441835093112816E+19 6.6306544758441894E+19 -7.2607511741527466E+19 8.0099217661987750E+19 -9.4546079868435005E+19 1.6868950748758855E+20 6.4367037428868825E+19 -1.3263036381661422E+20 -2.0431054049527303E+20 isc Cu 1 H 104 -1.4295077991736951E+20 1.3913813158046520E+20 2.4209337246113006E+20 2.4732339259769330E+20 -2.0599333801438737E+20 -3.3703238099629140E+20 -1.1112039457994308E+20 2.0775443316826640E+20 -1.2420448295391858E+20 isc Cu 1 H 105 9.9563948150184837E+19 3.2109000021815257E+20 3.1598502688776906E+20 1.4735489121865617E+19 -6.1883068322336421E+20 -7.0653711557612601E+20 -1.1348002864433409E+20 7.2118128943839995E+20 -3.8645346291876666E+20 isc Cu 1 H 106 -6.9869774502903570E+19 5.2777765340242451E+20 -8.2776363966751785E+19 2.9106431722658444E+20 -8.8512858489865293E+20 2.3074505969815427E+20 1.1012514169263219E+20 -3.6048536282878955E+20 -9.8303927676389923E+20 isc Cu 1 H 107 -8.6991809101965885E+18 4.6794349113056775E+20 3.7605528035254082E+20 4.8274988397535658E+19 -9.9111684647447377E+20 -8.6143888950661205E+20 1.4214803010635563E+19 2.4878482847662978E+20 -2.2459859386274238E+20 isc Cu 1 H 108 -1.9606866107026420E+19 5.6558750966704218E+19 2.5442835332878601E+20 1.4734430880823925E+20 -2.6195357922198929E+19 -3.9638121122660844E+20 -1.3172751979538679E+20 2.7722376891317676E+20 1.0039557174422074E+20 isc Cu 1 H 109 -1.4683900657632145E+20 1.6631425734727975E+19 7.2672240604540846E+19 1.7900840846434275E+20 6.6418730247356547E+19 -4.4805947190435725E+19 3.1934627559575843E+19 7.4685985521411244E+19 -2.0397310477862543E+19 isc Cu 1 H 110 -3.1204899968041104E+20 7.9710987884118671E+19 -2.4499680397612338E+20 7.9380055914453221E+19 7.7596737521426924E+19 2.6728145862844511E+20 7.1467226112041995E+20 1.5538556118179971E+19 -7.6706777303219159E+19 isc Cu 1 H 111 -1.8124269928615261E+20 2.5848556069462350E+20 -1.2434394011873649E+20 1.5757417191826214E+20 -2.4062804721202001E+20 1.0351442901072295E+20 5.0467893024879464E+20 -5.5451871849468551E+19 -2.4742411206843584E+20 isc Cu 1 H 112 -4.0969126840995394E+20 2.1379758365904889E+20 4.2167151228217052E+20 1.5893369013606515E+20 -9.1019927939811613E+20 -6.8132581581216704E+20 -5.6912324249934142E+20 1.6326433201314852E+21 -1.6282558935363404E+21 isc Cu 1 H 113 2.3652025578596644E+20 6.1593247946750873E+20 -5.8199421377027545E+20 1.1132110462531048E+20 -1.8343913943762878E+21 1.5971599910816831E+21 -1.0314538315638091E+21 -8.5833216572546666E+20 -3.3405184126327702E+21 isc Cu 1 H 114 8.1464146887569211E+19 -4.1234153490733020E+20 -4.5323644686541711E+20 -3.1480809279198128E+20 -1.1215577613810062E+20 1.2441363095440508E+21 -9.1760279856903632E+20 -1.1286533005206314E+21 -7.7037283146348521E+20 isc Cu 1 H 115 -4.3322981990290498E+19 -3.2716832544113345E+19 -2.5019942861174892E+20 -1.2081016047992940E+20 -2.0596279728221789E+20 4.9011712646229216E+20 -9.7293157553996530E+19 -1.9876227103153380E+20 -5.8095346472922114E+20 isc Cu 1 H 116 -1.2568246531630241E+21 6.6499975041106510E+20 -4.6164722829812885E+20 1.2992873986305714E+21 -7.4947839952690004E+19 1.0469465922411094E+21 1.6411596301428638E+21 -3.1089637113889325E+20 -1.1913877102675409E+21 isc Cu 1 H 117 -4.0163688641393748E+20 -5.6324448090520152E+20 -9.2118915344491676E+20 -7.8053273844258111E+20 1.1453084168459840E+21 7.5576334546636689E+20 1.7680009380523997E+21 3.2134622037680587E+20 9.2773167403557860E+20 isc Cu 1 H 118 4.1141759399948075E+19 -3.6233944823787481E+20 -8.5134030240849695E+18 -2.9190824877713906E+20 5.3877123793631399E+20 -1.2596787858170616E+20 -8.4259995270879621E+18 3.5080159620086943E+20 5.5779367786767162E+20 isc Cu 1 H 119 -1.4891250028531928E+20 -1.9354460962717804E+20 4.4309394592184546E+20 2.3585029123688877E+20 3.2143299245755656E+20 -5.6496120774871856E+20 -4.8731618249867146E+20 4.9087678114368101E+20 3.4671815592183516E+20 isc Cu 1 H 120 -4.0186246365755395E+20 -3.1577804363406724E+20 1.7432325975418752E+20 2.9942704669427447E+20 3.3063590841809404E+20 1.1026375611975555E+20 -6.1563593553575110E+20 3.3948786434030535E+20 -3.7192470121979091E+20 isc Cu 1 C 1 -1.3643779012071025E+23 5.8956512418866473E+22 9.5748259936216042E+22 5.6831761844703446E+22 -1.3484747543012365E+23 -1.7845366352747578E+23 1.1364325807010414E+23 -1.8756301265657841E+23 2.1915246605807357E+23 isc Cu 1 C 2 -4.8552545738223055E+23 1.7334840011214250E+23 4.6246116950135424E+23 1.6354331573249128E+23 -6.2516487688883744E+23 -8.7992212235070736E+23 4.6345724198563930E+23 -8.4808352473648425E+23 1.1674320965081636E+24 isc Cu 1 C 3 -4.9162141575452420E+20 1.8395513246634623E+20 1.9409695219660784E+20 2.1002062498440652E+20 -4.8814606563558647E+20 -2.5723779495954127E+20 2.5609976947447749E+20 -1.2348044434595806E+21 7.1025859694638465E+20 isc Cu 1 C 4 -2.4272244982360449E+19 4.1108616096800834E+19 -9.5947955013296144E+19 3.2307800770455032E+19 -4.4679374448781566E+19 1.7784106083370631E+20 1.2304480753120517E+20 -3.6520205024831052E+20 5.2713968099747627E+19 isc Cu 1 C 5 -4.8905053687130987E+20 3.6268024844108268E+20 1.5693303313965918E+20 2.2097277295562451E+20 -1.0334399227625718E+21 -4.3150870292227686E+20 3.7155511341154815E+20 -1.2204595528622526E+21 3.7318580865490446E+20 isc Cu 1 C 6 9.2872306251364647E+19 1.2818317407965286E+20 -2.1793658709720213E+20 -1.0116190946017966E+20 -4.1804047361486134E+20 3.8311808549340748E+20 -1.5394191195194665E+20 -3.9513703163558579E+20 -5.7138195974535512E+20 isc Cu 1 C 7 -1.2938992314665825E+20 1.0932316723770027E+20 -1.6748760286306950E+20 6.4166984661480120E+19 -1.7733511627966992E+20 2.8008527145834408E+20 6.1268578639378219E+19 -1.8681498154958101E+20 -4.0443720527514822E+20 isc Cu 1 C 8 -2.1988378069183650E+20 2.5497438120090550E+19 -1.6070621829803452E+20 2.4728540875530592E+19 -1.8828053854805479E+20 2.9684919491540425E+20 8.0027865572553687E+19 2.8835726473305711E+19 -5.4207122280097749E+20 isc Cu 1 C 9 -2.0748524661205638E+20 -1.0734895395164504E+20 -2.2309262924050740E+20 -2.4645928389844936E+20 -2.9972914964089720E+20 2.5156864895847855E+20 -1.0024025401641591E+20 -1.8697045540532217E+20 -4.0082752628804931E+20 isc Cu 1 C 10 2.5366576063057756E+19 4.9465521024251003E+19 -1.8678888638767904E+20 -2.5435121126659955E+20 -6.1210984029860292E+20 2.9153973203593865E+20 -2.4957043856812455E+20 -4.5684482297221867E+20 -5.5804622119410074E+20 isc Cu 1 C 11 -1.2126952555438649E+19 2.0573580949160075E+19 -1.2373745225847564E+20 7.1378954716202650E+18 1.5725526936706570E+19 2.0880791054219697E+20 1.3278052297176642E+20 -2.0611740448883088E+20 -3.1466255344276300E+19 isc Cu 1 C 12 -1.9804342805735563E+19 3.1673463121046835E+19 -5.3844440887130259E+19 4.9087348497356407E+19 -3.5313369716004569E+19 1.4191296608895654E+20 2.8400582897351553E+19 -2.1486439389732468E+20 -4.8370571810557190E+19 isc Cu 1 C 13 -6.1542460239419318E+19 -4.1509618176730624E+18 -2.7467952616299713E+19 1.2137839083711965E+20 5.9672265405080642E+19 1.6478406799138115E+20 -1.9109500678108328E+19 -2.4960825297898422E+20 -2.6032787739543859E+17 isc Cu 1 C 14 -1.4859714656567912E+20 3.4323720260207887E+18 -1.0272516838189828E+20 1.9960805138950586E+20 1.9177674571451396E+19 3.8159157984686775E+20 -6.3519155456413794E+19 -3.7496642581086103E+20 -2.4599438794002229E+20 isc Cu 1 C 15 -5.5527057115605893E+19 2.0340642921196421E+19 -1.1527664562294722E+20 5.8671277349488984E+19 -4.8689597350836273E+19 2.7798407999845656E+20 8.9774498186932818E+18 -1.5165627378606696E+20 -2.7266979323395919E+20 isc Cu 1 C 16 5.8638324695670497E+19 -2.0153631928897638E+20 -5.4570002448678535E+19 -1.6098572727847649E+18 2.5835111317507031E+20 2.6055391753732725E+20 -2.1853186626834042E+20 -7.5191287865724463E+20 4.7176301019538129E+20 isc Cu 1 C 17 -2.4721996755354657E+19 5.5714596553124233E+19 -5.5981309188369736E+19 1.5303856578738790E+18 -2.2923805064862007E+20 1.5720784706539133E+20 -2.0457605452790473E+19 -4.1574885441143066E+20 -8.8518759732861796E+19 isc Cu 1 C 18 -2.8104703698749669E+19 4.1506856807327007E+19 -6.2497889628925870E+19 1.5856797676154528E+19 -1.5292026640868730E+20 1.6488995867780746E+20 -4.0709378244739629E+19 -2.6417590822859270E+20 -1.6039371966039592E+20 isc Cu 1 C 19 -7.8444446514917032E+19 -2.9701370217642119E+19 -1.7240875002294518E+18 3.1983906532219154E+19 -1.0211769649284676E+20 9.4601335135555076E+19 -9.2729249722770457E+19 -3.2910898343356996E+20 7.3361393830327255E+18 isc Cu 1 C 20 -2.0195345114377952E+20 -8.9859059866719797E+19 1.7523114398765711E+20 1.4467850014912507E+20 4.0949902419044925E+18 -1.5307151956126492E+20 -1.5474676885085726E+20 -6.8432143821769592E+20 5.7727169540593300E+20 isc Cu 1 C 21 -6.1068875931100447E+20 -1.6562521925574587E+20 -4.2704550914239660E+19 2.2655845813512038E+20 1.6975835319385630E+20 1.6523019185707257E+20 1.0027213789231910E+20 1.3784682862138524E+19 -1.4406146409640421E+20 isc Cu 1 C 22 -2.6080143203464396E+21 1.2961904798685027E+21 1.2819863994618264E+21 1.3874976131087613E+21 -2.2958644222976988E+21 -2.2367658733537114E+21 1.6833451112722541E+21 -3.2517602844721703E+21 2.4079064230812493E+21 isc Cu 1 C 23 -3.6756930647515005E+20 -1.8476924931492440E+20 -1.2546714802280949E+20 1.1976502635608637E+18 7.9947973907543048E+19 3.2060994191036803E+20 2.0602152821643674E+18 -1.5224753501488733E+20 -1.7458392347225463E+20 isc Cu 1 C 24 -3.0866394250607729E+20 -9.2455146498990424E+19 -6.0514131888425763E+19 1.3710382832705528E+19 1.0955700314901651E+20 7.4514241863104561E+19 1.9326796105360884E+20 -1.1516021399903434E+20 1.0524455994295774E+20 isc Cu 1 C 25 -3.0977943821138231E+20 -1.7526783837049638E+20 3.9065429252564713E+19 4.4240279264206438E+19 8.9643104244891648E+17 1.4831046396710945E+19 -1.5398515787006886E+20 -9.7153992468874527E+20 5.8838264546724957E+20 isc Cu 1 C 26 -8.7543555836090882E+20 3.4518591177181692E+19 5.3688647176833073E+20 3.2514673908488929E+20 -4.8078607213586665E+20 -1.0751982798098482E+21 1.6663549021327897E+20 -1.7725835385650335E+21 1.8907207877956107E+21 isc Cu 1 C 27 -1.8218763697696002E+19 -2.1844655648725592E+20 3.0402603792742068E+19 3.7727274161115701E+19 3.2313455814454084E+20 -1.2550106500819773E+20 -3.1154262460801745E+20 -2.1786284569112904E+20 4.1441982070590879E+20 isc Cu 1 C 28 -1.9461186600369475E+20 -1.1623126337425036E+20 4.7787106835944890E+19 5.3498792468319863E+19 1.0517253689422738E+20 -3.3875931830286090E+18 -5.9775553492231299E+19 3.2790102785913209E+19 4.7428103651305849E+19 isc Cu 1 C 29 -4.5272425555714422E+20 2.1683291111326161E+20 -1.5220400010533962E+20 1.7424275831169719E+20 -5.6542445372759966E+20 2.9212721017368471E+20 4.4639537632141653E+20 -8.6946495395330838E+20 -1.8034468995347002E+20 isc Cu 1 C 30 -5.4737745482387810E+20 1.0321897770497371E+20 1.7855308680585422E+20 1.7031658496484413E+20 -5.7558173933413079E+20 -3.2766645374163983E+20 4.9475704469257408E+20 -1.2800874509918187E+21 9.1193543199299286E+20 isc Cu 1 C 31 -5.5028528286738403E+20 7.4771092844969542E+19 -2.7316243794456291E+20 4.2963716798816983E+20 1.3168026358724500E+20 6.6523041535796183E+20 4.1978484470137750E+20 -1.5212370175102243E+21 3.4709944421772558E+20 isc Cu 1 C 32 8.2074526589731104E+20 -3.2452292338108295E+20 -1.4088606041434845E+21 -2.8088071109552462E+20 9.1116590001425547E+20 3.0530842324739409E+21 -4.8763615212257667E+20 1.2207182834055250E+20 -2.6949667337323204E+21 isc Cu 1 C 33 -1.2229797054193343E+20 4.7769990109358319E+20 -4.0737744803086919E+20 3.3570698773572243E+20 -6.3026982008167937E+20 7.6046613300756886E+20 3.7429379418862794E+20 -9.4152005625913711E+20 -8.8824267083556756E+20 isc Cu 1 C 34 -7.9620058937092250E+20 6.0601870036157268E+19 3.0222101561963184E+20 7.5376014327362735E+20 8.5767123030972006E+19 -1.3090761332771768E+20 4.0024130915150545E+19 1.2327776670557395E+20 -2.1450246682875930E+20 isc Cu 1 C 35 -5.4709358254012563E+20 -2.8530868164735146E+20 -1.6779317572094191E+20 -1.3258973624290700E+20 5.2428761454711112E+19 1.9263926896933218E+20 1.2195942226464537E+20 3.4573068718467069E+20 -3.5016318522368885E+20 isc Cu 1 C 36 -7.7518207020663112E+20 2.5794859652195090E+19 8.7175710708221444E+19 -5.3886247923958022E+19 -3.4588283532051540E+20 -5.9863104855314557E+20 8.2144358491815412E+20 6.7635317340409692E+19 5.2471177501958898E+20 isc Cu 1 C 37 -1.9074361542365597E+20 -8.8036291824084353E+19 6.1284411716544037E+19 7.7526670401822376E+19 2.0980947917018228E+20 -1.3105463316909536E+20 1.2400047080282042E+20 5.1230334869778412E+20 -2.1578583056876937E+19 isc Cu 1 C 38 -4.9861098511925517E+20 -9.3524025429592408E+19 3.8228193300490138E+20 4.8884249113310639E+20 2.5448721855111660E+20 -3.6416589918472910E+20 -1.7035523536927575E+20 2.4442751250540085E+20 1.9517977766942867E+20 isc Cu 1 C 39 9.5875307311015490E+22 -2.9137427602182110E+22 -6.7332824723284061E+22 -2.5250397808108203E+22 1.0996725880648218E+23 1.3599958303084554E+23 -7.1553088304413648E+22 1.3289755453275968E+23 -1.6112135311232832E+23 isc Cu 1 C 40 3.7942532810177418E+23 -1.3516227688709409E+23 -3.6568751960225411E+23 -1.3161868448693362E+23 4.1156366586392288E+23 7.0946117818279565E+23 -3.7056315364835439E+23 7.0087582194465254E+23 -1.0163661788384789E+24 isc Cu 1 C 41 3.9053179924271753E+20 -3.3403110233141084E+20 -2.2313929296746381E+20 -1.5586269654210275E+20 7.6272828020930825E+20 4.4240041060462730E+20 -2.4437158228213229E+20 5.5152201466662787E+20 -1.5195802409322775E+20 isc Cu 1 C 42 -9.9838086135201546E+18 -4.6494257519733023E+19 3.7177264636464169E+19 6.2135008896536895E+19 1.9252327559418040E+20 -3.3544321999943062E+19 1.5887202619584711E+19 3.0771152331043475E+19 1.7887431278285967E+20 isc Cu 1 C 43 3.9855436167838355E+20 -2.6233520206215938E+20 -8.5260988113613619E+19 -1.5673199877115039E+20 7.4955668087768927E+20 2.6707551281140708E+20 -3.0467015693847069E+20 9.9782010279215025E+20 -2.9868392558648368E+20 isc Cu 1 C 44 -6.1838355275263980E+18 -1.4755548191758059E+20 2.3992680724584353E+20 -3.9430771360595141E+19 2.7410314539376398E+20 -4.8547520942588946E+20 -8.0227013529609011E+19 5.5663332934218790E+20 3.9780118321511360E+20 isc Cu 1 C 45 1.4799742435152167E+20 -2.0917133093602083E+19 1.6501114658397753E+20 -6.7321839115190919E+19 7.1808299444949705E+19 -3.8036422385255226E+20 -2.5055411632333816E+19 2.4726629208993527E+20 3.4556606826879248E+20 isc Cu 1 C 46 3.3309679068168546E+20 -2.0005741861617930E+18 2.0349503339917240E+20 -1.7778363069637752E+20 -1.9459628451691381E+19 -4.5552659277589702E+20 -2.4320997913310259E+20 2.6077923084928840E+20 3.2086084680639486E+20 isc Cu 1 C 47 4.1420234447289890E+20 -2.9987384754920476E+20 2.2473984268087257E+20 -3.3553093648068261E+20 3.1390736287561548E+20 -4.1073414891769358E+20 -6.3424674614410333E+20 6.1565095609231566E+20 2.9801793266284600E+20 isc Cu 1 C 48 1.5674928709524157E+20 -2.9750572804646319E+20 2.4071444288614410E+20 -1.8913997472078371E+20 4.2615264692699215E+20 -4.5506115860794940E+20 -3.8144191025619193E+20 8.4549207799723747E+20 2.9512431081280848E+20 isc Cu 1 C 49 -1.5714993504075772E+19 -2.1675454923875922E+19 6.2819857467843437E+19 6.3894685411389448E+19 1.1368753849080272E+20 -7.6487305721441567E+19 -5.1858416233899622E+17 -3.4971637692237394E+19 1.9624678693785751E+20 isc Cu 1 C 50 -7.2492726025052160E+18 -2.2449563331106898E+19 2.6948371835020456E+19 2.5841398745564828E+19 1.1397659835979904E+20 -5.3390049105661379E+19 4.8823718449046258E+19 2.7573421794696663E+19 1.5439386006232970E+20 isc Cu 1 C 51 3.2506258689264625E+18 -3.1281034148852937E+19 -3.8778758188090589E+19 -1.3209433687463535E+19 1.3586394172272384E+20 2.7043049426820321E+19 1.2194913340014556E+20 -6.6668212721627709E+19 1.9285814747727305E+20 isc Cu 1 C 52 7.5364492686211662E+19 -7.8213968757784117E+19 -2.0661292887727821E+17 -9.5844458898801443E+19 2.1761269501220346E+20 -9.0430719024730604E+19 1.4527026557602852E+20 -2.0528533639424057E+19 4.3147458948672881E+20 isc Cu 1 C 53 2.5775770449375547E+19 -2.5666833564167905E+19 6.5745009025275707E+19 -2.7989851396158718E+19 9.4242387837803872E+19 -1.7279940390852087E+20 4.3088072993502724E+19 4.9717711352025858E+19 2.7900191369985117E+20 isc Cu 1 C 54 8.8387146908356936E+18 -2.7901152673814289E+20 -1.5079058660184651E+20 -8.0935646276524278E+19 5.4867315384068171E+20 3.1111370400369194E+20 3.2343227862985589E+19 -1.6578674139291759E+20 3.6627677629611311E+20 isc Cu 1 C 55 4.6979380696560296E+19 -1.1561842143387718E+20 5.8298648836433797E+19 -1.8379755850392492E+19 2.6514670313664066E+20 -1.1194421984783442E+20 -7.1500050463983616E+19 2.6996539949920161E+20 1.7333800892211659E+20 isc Cu 1 C 56 5.3187233569448477E+19 -8.6972659988542276E+19 9.2935069297637523E+19 -2.9320533781767467E+19 1.7582152268723333E+20 -1.6414603687181143E+20 -7.4685008276287652E+19 2.0924428066104082E+20 1.9984350894713671E+20 isc Cu 1 C 57 1.2015235600862197E+20 -1.3496491428632229E+20 6.2143563230175232E+17 -1.0972490357548255E+20 2.4498737808847946E+20 -2.1617653842929254E+19 -9.9213660093068411E+19 1.9675419769379635E+20 1.4408968082414384E+20 isc Cu 1 C 58 2.0692384661377643E+20 -2.4352239819818716E+20 -2.1789448557683455E+20 -2.1560006960913646E+20 4.9237656843244431E+20 3.8386686973361894E+20 -6.4197104522522395E+19 1.1269428425554005E+20 4.4240318984961393E+19 isc Cu 1 C 59 6.3902681207279321E+20 -2.0701071590063397E+20 6.3426303380134593E+19 -4.8935850713307002E+20 1.2175039836809550E+20 -1.7554456976889551E+20 -5.8385985881447406E+20 3.1520121490271732E+19 3.5843815340590681E+20 isc Cu 1 C 60 1.8537937552536854E+21 -7.4552412869912717E+20 -6.9046796139484846E+20 -6.2606505009021256E+20 2.0609622899719356E+21 1.7640185846708164E+21 -1.0211412525674137E+21 2.3066624769523916E+21 -1.5710623066362033E+21 isc Cu 1 C 61 4.0549396778006381E+20 -3.0491410207354113E+20 5.4119358101264105E+19 -4.2718228289156724E+20 2.7727340380573866E+20 -2.4546329714674683E+20 -3.7153563689816051E+20 -2.0084408979111870E+19 6.7161167810353050E+20 isc Cu 1 C 62 3.7232601698692995E+20 -1.8651486930155176E+20 3.7588157064590131E+17 -3.0412995341292936E+20 3.8129722804919796E+20 -1.1329934127040594E+19 -3.8420627099259476E+20 3.2487862481675158E+19 3.5804381457046385E+20 isc Cu 1 C 63 4.2481804894426654E+20 -6.6168064133521408E+20 -3.1137302796888965E+20 -6.0417419231159661E+20 1.3818556421222226E+21 4.9441999825539052E+20 -3.7629917532267800E+20 4.9143598677056540E+20 5.2508762694815115E+20 isc Cu 1 C 64 1.2077392099414458E+21 -1.0544100076185738E+21 -1.1251736674762988E+21 -9.7768058068135471E+20 1.9996198422093281E+21 2.0474410940766429E+21 -6.8651667975853520E+20 1.1861223225969069E+21 -9.5709480377246509E+20 isc Cu 1 C 65 9.0349999573415494E+19 -2.5202108892740967E+20 -3.2271370938567957E+20 -3.7879643922268016E+20 5.2854614367287614E+20 4.9453219351667042E+20 1.2072151874644373E+20 -2.1834564113415179E+20 3.0596724323575936E+20 isc Cu 1 C 66 2.7372453233704970E+20 -1.1685092551376483E+20 -1.5147745538054819E+20 -3.1246220282108314E+20 8.3299587433765175E+19 1.4166055046905650E+20 -8.8418706965382332E+19 -8.8089669677343359E+19 1.1500091853493027E+20 isc Cu 1 C 67 2.8985614941259389E+20 -1.9803030774970594E+20 1.2536050441923710E+20 -1.5260344537050735E+19 6.1038993312210197E+20 -2.7486625803924321E+20 -1.6699714563396279E+20 5.7653234690894502E+20 4.4892009007869716E+20 isc Cu 1 C 68 4.4238408124304182E+20 -4.2415457797570409E+20 -9.5620547998158750E+19 -1.7134433023966079E+20 8.5047621423437015E+20 4.5781414749916011E+20 -6.0796996802731403E+20 5.8026433972481144E+20 -1.8579906977068515E+20 isc Cu 1 C 69 3.3714651464533580E+20 -4.4197928065088278E+20 1.4648350135775230E+20 -5.9943783599677227E+19 1.2549167779321904E+21 2.9492801191610696E+19 -6.0472781689953485E+18 -4.9716538533192473E+20 1.6621679443768765E+21 isc Cu 1 C 70 -1.1176947487530132E+21 1.1373359362459369E+20 1.3596063417122433E+21 6.1579016147553118E+20 2.6728817523633684E+19 -2.9938287842706698E+21 1.0934655528324820E+21 -1.6180371898000078E+21 4.5940131516968290E+21 isc Cu 1 C 71 -1.6675795879603483E+20 6.2868002837339292E+19 5.7370148169200075E+20 3.2930873362328820E+20 6.0090810116425581E+20 -9.6038366112849474E+20 4.3801929379502535E+20 6.7123722085926070E+20 1.1638866066487797E+21 isc Cu 1 C 72 5.7795687526287383E+20 7.4039945639374586E+19 -1.2753951203615572E+20 -4.1936073146842651E+20 -1.9390862473166940E+20 6.0767654724555833E+19 -6.4512137779527680E+17 -2.2662238576819916E+20 1.3858026671790873E+20 isc Cu 1 C 73 8.2244893692447084E+20 -2.9861440568454283E+20 3.3635537856603239E+20 -5.9580390802086350E+20 -4.1642990777477579E+19 -5.1946957180046089E+20 -1.2567081116734794E+21 2.9689288980685875E+20 2.5783691943563464E+20 isc Cu 1 C 74 9.7803157396490132E+20 -1.3807010954170986E+20 8.9869911804440805E+19 -2.2969342113164041E+20 1.8955010026714956E+19 2.2370806463409200E+20 -1.5021744992815924E+21 6.2859372399497799E+20 -1.0264671922688679E+21 isc Cu 1 C 75 1.6444069742710496E+20 1.9642781437834016E+20 8.6603999278942798E+19 4.0705834868345627E+19 -5.1530482140377252E+20 -2.1347647453134070E+19 -2.8034339118589873E+20 -3.1524572591977208E+20 -3.2456436846999346E+20 isc Cu 1 C 76 3.9714991377384741E+20 6.5619665433922339E+19 -2.6024747056384639E+20 -3.4284950685004759E+20 -2.2590514361502073E+20 3.0112029068770633E+20 1.8834714476077130E+19 -3.0656338289441604E+20 -1.6762872520411274E+20 isc Cu 1 C 77 1.3636734306077662E+23 -5.8926828094888897E+22 -9.5700317250762628E+22 -5.6801546987131455E+22 1.3477746858478421E+23 1.7836448752485864E+23 -1.1359299500183718E+23 1.8747204945479155E+23 -2.1905117213149631E+23 isc Cu 1 C 78 4.8530267522560650E+23 -1.7325711608145903E+23 -4.6227944048897096E+23 -1.6345126991567489E+23 6.2488737864553857E+23 8.7956062636229983E+23 -4.6327812830363625E+23 8.4772467640075068E+23 -1.1669973261175811E+24 isc Cu 1 C 79 4.9144702694982438E+20 -1.8384322500035497E+20 -1.9398089102168005E+20 -2.0998070863781357E+20 4.8787969510661928E+20 2.5694211544847915E+20 -2.5587289105557609E+20 1.2343943313550289E+21 -7.0983170639165627E+20 isc Cu 1 C 80 2.4524705061719056E+19 -4.1226625584576307E+19 9.5730940294389875E+19 -3.2508777992942707E+19 4.4889580731294777E+19 -1.7749542224351009E+20 -1.2309436052527104E+20 3.6549919006713682E+20 -5.3037176869105000E+19 isc Cu 1 C 81 4.8831928854939913E+20 -3.6225863703389261E+20 -1.5638593603731394E+20 -2.2064559151403188E+20 1.0323831944808885E+21 4.3035087060556526E+20 -3.7088308158545946E+20 1.2193184490736124E+21 -3.7199103021732712E+20 isc Cu 1 C 82 -9.2970009959750550E+19 -1.2808284834456935E+20 2.1796455620735897E+20 1.0118207949567358E+20 4.1788864791584198E+20 -3.8321303041265992E+20 1.5402788372731150E+20 3.9497424381265379E+20 5.7146293877252424E+20 isc Cu 1 C 83 1.2939870152486542E+20 -1.0931539423627705E+20 1.6744051144740982E+20 -6.4262161903783707E+19 1.7728710808225858E+20 -2.8005375364276293E+20 -6.1174018060628943E+19 1.8684034707937978E+20 4.0441259026029445E+20 isc Cu 1 C 84 2.1999550218283303E+20 -2.5519336641782870E+19 1.6062316268166250E+20 -2.4882484688656785E+19 1.8828168964086068E+20 -2.9679801649155126E+20 -7.9965474324086047E+19 -2.8791578411393106E+19 5.4207716763699780E+20 isc Cu 1 C 85 2.0750473144519672E+20 1.0736700132335390E+20 2.2310105119794843E+20 2.4634720871443775E+20 2.9958051691718423E+20 -2.5164655672922328E+20 1.0031630688178250E+20 1.8689957841248531E+20 4.0091831619200549E+20 isc Cu 1 C 86 -2.5270678764957270E+19 -4.9451728970190307E+19 1.8676711434408873E+20 2.5424917529991191E+20 6.1196672017435564E+20 -2.9154391791382689E+20 2.4955132111066805E+20 4.5676039734916953E+20 5.5803099307574978E+20 isc Cu 1 C 87 1.2119726772125983E+19 -2.0545874184278696E+19 1.2369949394199699E+20 -7.1716131828086600E+18 -1.5735095411985048E+19 -2.0878499891068705E+20 -1.3264833625379145E+20 2.0607285236638715E+20 3.1513378268933145E+19 isc Cu 1 C 88 1.9884842054252368E+19 -3.1699861936993911E+19 5.3764096057345188E+19 -4.9191624296349827E+19 3.5345851506014302E+19 -1.4184090222691867E+20 -2.8349909116085375E+19 2.1492561950249265E+20 4.8342547405563617E+19 isc Cu 1 C 89 6.1652491114593255E+19 4.0957210104777779E+18 2.7390405401413931E+19 -1.2151942350466027E+20 -5.9653981923504955E+19 -1.6476884382425114E+20 1.9155441883037319E+19 2.4963463416271867E+20 3.2828096928564973E+17 isc Cu 1 C 90 1.4868229932683805E+20 -3.4574146784846531E+18 1.0267176700027655E+20 -1.9971414392764619E+20 -1.9148286775690584E+19 -3.8160952075671182E+20 6.3586886090827342E+19 3.7498638897363753E+20 2.4610105493695267E+20 isc Cu 1 C 91 5.5542694537520071E+19 -2.0308659619457204E+19 1.1522482242824295E+20 -5.8698326810232398E+19 4.8735833508249829E+19 -2.7793474946249130E+20 -8.9044044452286525E+18 1.5170493977223633E+20 2.7264731166833413E+20 isc Cu 1 C 92 -5.8624704386716664E+19 2.0154542990885686E+20 5.4590960480850780E+19 1.5662052425547489E+18 -2.5838268746184812E+20 -2.6064783406016958E+20 2.1861113059532941E+20 7.5166153958848856E+20 -4.7145400631902844E+20 isc Cu 1 C 93 2.4784146707646374E+19 -5.5695165407254315E+19 5.5918819085380411E+19 -1.5634106449808712E+18 2.2924413715182898E+20 -1.5715374783242977E+20 2.0440719044602823E+19 4.1574079996305362E+20 8.8453095236265116E+19 isc Cu 1 C 94 2.8103180443938292E+19 -4.1496067327656968E+19 6.2502517185700839E+19 -1.5869678341411236E+19 1.5286919644195439E+20 -1.6491416335448228E+20 4.0711164112854008E+19 2.6411721234719598E+20 1.6041922424206138E+20 isc Cu 1 C 95 7.8397567307228119E+19 2.9722603277766541E+19 1.7522397066428744E+18 -3.1955353520721306E+19 1.0208462503226704E+20 -9.4668369927966835E+19 9.2697906839677534E+19 3.2900507810201063E+20 -7.2661429509878415E+18 isc Cu 1 C 96 2.0194781293452185E+20 8.9856698204812100E+19 -1.7519323752451572E+20 -1.4466809449346089E+20 -4.1388061363982172E+18 1.5300597237951234E+20 1.5470531935606161E+20 6.8419396889388489E+20 -5.7716534707722152E+20 isc Cu 1 C 97 6.1081249756731946E+20 1.6561274298735172E+20 4.2616405112022483E+19 -2.2657003212793401E+20 -1.6961498094792026E+20 -1.6501981507471242E+20 -1.0020381726582987E+20 -1.3371486753615249E+19 1.4371705674802109E+20 isc Cu 1 C 98 2.6099929083498967E+21 -1.2958471501854894E+21 -1.2830015526417701E+21 -1.3871421508448538E+21 2.2953417829022158E+21 2.2363590935616348E+21 -1.6844143276959093E+21 3.2514475904550211E+21 -2.4087058088287341E+21 isc Cu 1 C 99 3.6932625422624548E+20 1.8426551040028954E+20 1.2415227836224709E+20 -1.7055691997340058E+18 -7.7655729791987401E+19 -3.1792287555917283E+20 -3.1820091659794514E+18 1.5491952507515021E+20 1.7156731102606370E+20 isc Cu 1 C 100 3.0853715837347778E+20 9.2561300696720671E+19 6.0510310710816473E+19 -1.3668607375901860E+19 -1.0956239134510893E+20 -7.4459502940382921E+19 -1.9301868523523061E+20 1.1514633677419196E+20 -1.0525583315750404E+20 isc Cu 1 C 101 3.0984805441823074E+20 1.7520370806212788E+20 -3.9317259302477103E+19 -4.4322576725007532E+19 -7.4219708344860672E+17 -1.4239904758288482E+19 1.5388349686900389E+20 9.7233280421386335E+20 -5.8937785065162926E+20 isc Cu 1 C 102 8.7488726513520725E+20 -3.4222472266080387E+19 -5.3653456665723706E+20 -3.2485307026734685E+20 4.8021343622895947E+20 1.0746311832663401E+21 -1.6618251735509303E+20 1.7721137961357274E+21 -1.8902429580695741E+21 isc Cu 1 C 103 1.8147712657151951E+19 2.1848554779384378E+20 -3.0453255702534009E+19 -3.7728811651871326E+19 -3.2328967865961153E+20 1.2548997923365208E+20 3.1163944615929047E+20 2.1779617078272374E+20 -4.1450156473402340E+20 isc Cu 1 C 104 1.9461768442238534E+20 1.1625625622824039E+20 -4.7884102656799007E+19 -5.3549791585197621E+19 -1.0519222684516617E+20 3.4541334739787940E+18 5.9876988205943120E+19 -3.2752028525005177E+19 -4.7517269228006310E+19 isc Cu 1 C 105 4.5256694048458087E+20 -2.1630796610981482E+20 1.5248164395547083E+20 -1.7375118457501077E+20 5.6484588959422913E+20 -2.9331718657804226E+20 -4.4604020137704220E+20 8.6841020405391373E+20 1.8155678301814784E+20 isc Cu 1 C 106 5.4793188234558918E+20 -1.0377168002258325E+20 -1.7896717601841670E+20 -1.7088036398967577E+20 5.7630586852555398E+20 3.2870193857676562E+20 -4.9485983891182853E+20 1.2810925408273223E+21 -9.1267968975182758E+20 isc Cu 1 C 107 5.4755082378314672E+20 -7.3384323016124875E+19 2.7436629622767747E+20 -4.2799139391040979E+20 -1.3323025318620145E+20 -6.6836023378577680E+20 -4.1851523956403995E+20 1.5181130764084637E+21 -3.4396225732626527E+20 isc Cu 1 C 108 -8.0875828243778791E+20 3.1751329065922416E+20 1.3990866293856445E+21 2.7402922564545072E+20 -8.9216564771315489E+20 -3.0330702198570578E+21 4.7824040168722976E+20 -1.0233626131903624E+20 2.6757157448195255E+21 isc Cu 1 C 109 1.2110213720085044E+20 -4.7680928128401605E+20 4.0852413850401466E+20 -3.3488899737673400E+20 6.2919925267237752E+20 -7.6242401049689312E+20 -3.7264308012619576E+20 9.3936014728382946E+20 8.9121039727828219E+20 isc Cu 1 C 110 7.9629652214794722E+20 -6.0687851660450660E+19 -3.0236773720133180E+20 -7.5372989685943186E+20 -8.5398086875030520E+19 1.3125038445630282E+20 -4.0188958243596845E+19 -1.2276749421126094E+20 2.1403013479074428E+20 isc Cu 1 C 111 5.4689604347777712E+20 2.8549265464831128E+20 1.6793181959499278E+20 1.3276533172406847E+20 -5.2475240405427683E+19 -1.9282096318414750E+20 -1.2166097663930923E+20 -3.4573672545543953E+20 3.5033770160543583E+20 isc Cu 1 C 112 7.7451423413465566E+20 -2.5088156122079592E+19 -8.6499850267524399E+19 5.4640824397425869E+19 3.4537018411091060E+20 5.9737325371292752E+20 -8.2077563869878865E+20 -6.8796490900378878E+19 -5.2318601729053445E+20 isc Cu 1 C 113 1.8918751145788516E+20 8.8816624569352684E+19 -6.0287489500526117E+19 -7.6633080367817966E+19 -2.1155736172429863E+20 1.2886680374973832E+20 -1.2309377736317367E+20 -5.1463434494253878E+20 2.3699857299344695E+19 isc Cu 1 C 114 4.9840088533020089E+20 9.3570567652038574E+19 -3.8210551436940201E+20 -4.8866733191497449E+20 -2.5459182002689986E+20 3.6388113399953346E+20 1.7038726437751928E+20 -2.4465011003207886E+20 -1.9488224580401834E+20 isc Cu 1 C 115 -9.5851419506887935E+22 2.9130827091379478E+22 6.7316562275876175E+22 2.5244047309865434E+22 -1.0994027387338244E+23 -1.3596717531345853E+23 7.1536863624090626E+22 -1.3286593845522639E+23 1.6108418014244908E+23 isc Cu 1 C 116 -3.7933228241470729E+23 1.3512940031842851E+23 3.6560360397874328E+23 1.3158570889242568E+23 -4.1146565046092878E+23 -7.0929957597672662E+23 3.7047839236788690E+23 -7.0071202384965175E+23 1.0161392870390110E+24 isc Cu 1 C 117 -3.9273353043619027E+20 3.3490317028669234E+20 2.2451045619926912E+20 1.5691043633589450E+20 -7.6463607713896674E+20 -4.4498637042868132E+20 2.4564634430227775E+20 -5.5411203300045567E+20 1.5477012947345605E+20 isc Cu 1 C 118 1.0034855650718335E+19 4.6502468723284099E+19 -3.7060335473195737E+19 -6.2103733928115970E+19 -1.9267168725846842E+20 3.3464793832944013E+19 -1.5905220380642454E+19 -3.0712870546067468E+19 -1.7892118955379451E+20 isc Cu 1 C 119 -3.9900772366135447E+20 2.6248652969444586E+20 8.5585239769218941E+19 1.5693441661902910E+20 -7.5008956478146059E+20 -2.6773748658189992E+20 3.0486526809944693E+20 -9.9858953857046073E+20 2.9943277849716235E+20 isc Cu 1 C 120 5.9303094964031324E+18 1.4760684768117716E+20 -2.3986025987088046E+20 3.9595930114252055E+19 -2.7403274417672651E+20 4.8537612972273612E+20 8.0231776224245481E+19 -5.5677487946828520E+20 -3.9767864665639492E+20 isc Cu 1 C 121 -1.4804590846225433E+20 2.0838010925267681E+19 -1.6500197931338744E+20 6.7310036185617302E+19 -7.1742703577159508E+19 3.8043488034055638E+20 2.4905359636600963E+19 -2.4722540948814273E+20 -3.4568725466592425E+20 isc Cu 1 C 122 -3.3300344084718518E+20 1.9045933967862231E+18 -2.0354876262559328E+20 1.7777756177456739E+20 1.9617871404599640E+19 4.5573777065754388E+20 2.4296961399388370E+20 -2.6052724929021716E+20 -3.2120372649039397E+20 isc Cu 1 C 123 -4.1417061722501926E+20 2.9973876957273771E+20 -2.2472629414793386E+20 3.3545630756767813E+20 -3.1379095039809841E+20 4.1074004107218728E+20 6.3406751482238586E+20 -6.1553476012757169E+20 -2.9802165310574821E+20 isc Cu 1 C 124 -1.5667652080388171E+20 2.9728868544342072E+20 -2.4080568218008479E+20 1.8909088630123941E+20 -4.2564729686758562E+20 4.5528160641577471E+20 3.8125504452626147E+20 -8.4472893374296438E+20 -2.9549284946250655E+20 isc Cu 1 C 125 1.5757682117666128E+19 2.1608389575362347E+19 -6.2812890258634719E+19 -6.3922207493693063E+19 -1.1360695118083780E+20 7.6526533795949674E+19 3.9400913428819814E+17 3.5128876555693212E+19 -1.9634188657539334E+20 isc Cu 1 C 126 7.2382611303899607E+18 2.2472752702239171E+19 -2.6873435202687205E+19 -2.5759606001733628E+19 -1.1401062708802637E+20 5.3352265092920951E+19 -4.8881504380875661E+19 -2.7571749684010664E+19 -1.5442057368647900E+20 isc Cu 1 C 127 -3.2465101339925110E+18 3.1330431022014743E+19 3.8892935756369388E+19 1.3318036822647173E+19 -1.3596370294738126E+20 -2.7148788009051185E+19 -1.2197131369480148E+20 6.6578226445444571E+19 -1.9279245641720578E+20 isc Cu 1 C 128 -7.5356425877576974E+19 7.8255643757032129E+19 1.9774460819136614E+17 9.5934448875264475E+19 -2.1763617944280125E+20 9.0473389212611002E+19 -1.4527067648213706E+20 2.0461794535512326E+19 -4.3153375188168756E+20 isc Cu 1 C 129 -2.5716695047758655E+19 2.5598650534429524E+19 -6.5818516192586973E+19 2.8004721616114491E+19 -9.3978716513846100E+19 1.7296517449912019E+20 -4.3319920532176601E+19 -4.9526410059716674E+19 -2.7919548135949382E+20 isc Cu 1 C 130 -8.9201572581252915E+18 2.7897167840382504E+20 1.5074186726015612E+20 8.1058352387811508E+19 -5.4865057275501720E+20 -3.1096908389971355E+20 -3.2454912504070963E+19 1.6579801779145743E+20 -3.6650824413659785E+20 isc Cu 1 C 131 -4.7045336738872459E+19 1.1565206168223875E+20 -5.8319057460666409E+19 1.8488852876414378E+19 -2.6511954273873025E+20 1.1205159691003915E+20 7.1452741754846896E+19 -2.6988108473659631E+20 -1.7358438184239543E+20 isc Cu 1 C 132 -5.3281263786766361E+19 8.7007563761281581E+19 -9.2874172989311959E+19 2.9359999500799173E+19 -1.7592637040031118E+20 1.6404114946817045E+20 7.4719809437486825E+19 -2.0931681706790765E+20 -1.9978379482939641E+20 isc Cu 1 C 133 -1.2014657587803783E+20 1.3493351852399334E+20 -6.6411380801364787E+17 1.0970262017355815E+20 -2.4491202053059733E+20 2.1704997670039634E+19 9.9235050506098393E+19 -1.9671272340324155E+20 -1.4412770458503468E+20 isc Cu 1 C 134 -2.0653457403819819E+20 2.4329995421754409E+20 2.1749347535097712E+20 2.1541978529364407E+20 -4.9179805928820756E+20 -3.8307952116937137E+20 6.3883952917405688E+19 -1.1206081859965608E+20 -4.5084786887495418E+19 isc Cu 1 C 135 -6.3921332486260379E+20 2.0732418137464380E+20 -6.3171095096584045E+19 4.8963834283586991E+20 -1.2228641641818936E+20 1.7508642822062667E+20 5.8397279712289155E+20 -3.1834089116462334E+19 -3.5828716586486320E+20 isc Cu 1 C 136 -1.8525179265621827E+21 7.4516475191185533E+20 6.8942859778728578E+20 6.2585263381899785E+20 -2.0591511771905492E+21 -1.7610387561419846E+21 1.0198474244727240E+21 -2.3038106837190592E+21 1.5671165920915379E+21 isc Cu 1 C 137 -4.0657641222247770E+20 3.0549144235505018E+20 -5.3305678253609927E+19 4.2782714476508257E+20 -2.7841911916237937E+20 2.4402676542600993E+20 3.7245589849836093E+20 1.8488978227424702E+19 -6.6994088284938201E+20 isc Cu 1 C 138 -3.7173894566821999E+20 1.8629414563160392E+20 -5.3222433941623603E+17 3.0387468130130369E+20 -3.8211881198180748E+20 1.1302377222450119E+19 3.8390981713513087E+20 -3.2530224052842562E+19 -3.5853083063317404E+20 isc Cu 1 C 139 -4.2529504893107942E+20 6.6267641324749141E+20 3.1232978383975927E+20 6.0484721047208880E+20 -1.3854565404944006E+21 -4.9651700880150010E+20 3.7691603717506059E+20 -4.9319789345121291E+20 -5.2467872994030046E+20 isc Cu 1 C 140 -1.2077454802246747E+21 1.0546469237218502E+21 1.1256604481974292E+21 9.7749252766087578E+20 -2.0009334930321451E+21 -2.0488850970464517E+21 6.8691971520067718E+20 -1.1870002018284027E+21 9.5839200336637565E+20 isc Cu 1 C 141 -9.0459255052802392E+19 2.5210578871628248E+20 3.2278767632544773E+20 3.7891295384114613E+20 -5.2803837501954897E+20 -4.9448024875172148E+20 -1.2074358660126029E+20 2.1854080775495064E+20 -3.0583428349153778E+20 isc Cu 1 C 142 -2.7354364667506242E+20 1.1687237279077481E+20 1.5158035434743202E+20 3.1255807003587340E+20 -8.3278752140833276E+19 -1.4172879655134282E+20 8.8123776469828338E+19 8.8355805838659568E+19 -1.1522696114237782E+20 isc Cu 1 C 143 -2.9143812833202563E+20 1.9835442550855362E+20 -1.2423376178422887E+20 1.5616160248255529E+19 -6.1113091441525536E+20 2.7372010548594816E+20 1.6816154356384019E+20 -5.7776062251849679E+20 -4.4701737412004204E+20 isc Cu 1 C 144 -4.4277374217536399E+20 4.2432235403896311E+20 9.6154494398024581E+19 1.7155020001990984E+20 -8.5094504472872891E+20 -4.5874391255264500E+20 6.0831212783764478E+20 -5.8133302449780693E+20 1.8729715089050239E+20 isc Cu 1 C 145 -3.3618687153751143E+20 4.4157555004609154E+20 -1.4693448764877151E+20 5.9528003439818899E+19 -1.2540149706648427E+21 -2.8701883289246204E+19 5.4524215911949107E+18 4.9768366778566600E+20 -1.6625638350343858E+21 isc Cu 1 C 146 1.1234507717384574E+21 -1.1570543791344563E+20 -1.3623238874430382E+21 -6.1772912029659903E+20 -2.0905894677099839E+19 3.0008817111362652E+21 -1.0968345774969369E+21 1.6249084728967312E+21 -4.6010877233954596E+21 isc Cu 1 C 147 1.6581339295519864E+20 -6.2762410354090074E+19 -5.7306827031868899E+20 -3.2919238134781464E+20 -6.0209688869732221E+20 9.5882513456506195E+20 -4.3775542783012196E+20 -6.7282270818150606E+20 -1.1620539780011085E+21 isc Cu 1 C 148 -5.7783539405959745E+20 -7.4033643934249779E+19 1.2756451833187492E+20 4.1927609992796085E+20 1.9383639413462886E+20 -6.0974469820676489E+19 4.9627190363998618E+17 2.2651164564651049E+20 -1.3839793439668335E+20 isc Cu 1 C 149 -8.2250979740219408E+20 2.9880865207913035E+20 -3.3633167589673415E+20 5.9598265728594215E+20 4.1125929313360691E+19 5.1923783169425080E+20 1.2568749052534912E+21 -2.9731526887754505E+20 -2.5782995148977147E+20 isc Cu 1 C 150 -9.7800158567038085E+20 1.3804156850477254E+20 -8.9924427229091463E+19 2.2960261785524788E+20 -1.9201113640683307E+19 -2.2385495670034452E+20 1.5022117482368574E+21 -6.2873603278086524E+20 1.0266050833415562E+21 isc Cu 1 C 151 -1.6511774962020182E+20 -1.9602948976928372E+20 -8.6252479299542761E+19 -4.0349527207497245E+19 5.1434612648645388E+20 2.0517913125452472E+19 2.8072398635911142E+20 3.1431897448154058E+20 3.2512913570952924E+20 isc Cu 1 C 152 -3.9695662647275074E+20 -6.5617971492019880E+19 2.6017637426262734E+20 3.4273995131716954E+20 2.2591177580453842E+20 -3.0105977024536196E+20 -1.8916648374884688E+19 3.0662333016048992E+20 1.6754441778298946E+20 isc Cu 1 O 1 1.0357170945702248E+21 5.4107028041729950E+21 -8.3154199532565823E+19 4.3041371722951714E+21 -4.7174998856318386E+20 -1.0632240070408798E+21 5.0311626622428596E+21 -7.5770608075093773E+21 7.5365640456434279E+21 isc Cu 1 O 2 -4.9069997013945203E+22 3.8753568123459794E+22 5.7364649782823312E+22 3.7436043344252097E+22 3.2335378701423278E+21 -7.5304509063310082E+21 5.0713904467462928E+22 2.2736235706803710E+20 1.3798291065679102E+22 isc Cu 1 O 3 -2.3426930794832394E+21 1.2717275026768852E+21 2.1850677986294101E+21 2.6913069097834497E+21 -8.1768696143642226E+21 2.0889176088475924E+21 1.7625742929715866E+21 4.6441740681455201E+21 -1.3148636520330637E+22 isc Cu 1 O 4 2.7606208148848341E+21 4.7704175484843774E+22 1.2165544419101860E+22 4.7011178477587131E+22 6.2895462453167291E+21 -3.6059817377537691E+22 1.1238013148036747E+22 -3.4607794404656102E+22 3.3508116396683070E+22 isc Cu 1 O 5 -1.0328382164921641E+21 -5.4130804866551686E+21 8.2625313155147317E+19 -4.3065145762599870E+21 4.7413605855781061E+20 1.0638059152544469E+21 -5.0306718223642101E+21 7.5759120152212852E+21 -7.5317429238130467E+21 isc Cu 1 O 6 4.9045001647827039E+22 -3.8753677437642918E+22 -5.7357042835789535E+22 -3.7437028917754911E+22 -3.2414727665855685E+21 7.5263915110575626E+21 -5.0704608843208864E+22 -2.3565537303524803E+20 -1.3786542420248643E+22 isc Cu 1 O 7 2.3446462280078354E+21 -1.2726611759491472E+21 -2.1836721347863731E+21 -2.6916083135353874E+21 8.1771732133057659E+21 -2.0896635744216136E+21 -1.7615236966876845E+21 -4.6451371926602457E+21 1.3152763944397206E+22 isc Cu 1 O 8 -2.7548002287319463E+21 -4.7712258024515052E+22 -1.2180431561444427E+22 -4.7021092144474321E+22 -6.2790971201594568E+21 3.6077211621071763E+22 -1.1253350460211847E+22 3.4626493580623626E+22 -3.3537044051507479E+22 isc Cu 1 F 1 3.8989324433138504E+22 -4.1760831688567129E+22 5.8175454141596555E+22 -2.5962404771389143E+22 2.6381223241910233E+22 -5.6989537226565922E+22 5.4977084572582516E+22 -1.0029482325125481E+23 2.6037220055171357E+23 isc Cu 1 F 2 5.1671237097771562E+22 -5.8060512973175539E+22 9.4754195168129339E+22 -3.6996324036235854E+22 -4.9222075569910577E+22 -7.0506410466699932E+22 9.5325080191482806E+22 -1.6490157613537539E+23 3.2895483129493245E+23 isc Cu 1 F 3 -2.9466828686626189E+22 3.1021888751801660E+22 -4.6843915436178012E+22 1.9653235653512951E+22 -2.3283181593850141E+22 4.8205414565276297E+22 -4.5554611746843075E+22 7.8571077125345122E+22 -2.1133488144712681E+23 isc Cu 1 F 4 -3.2784061823602458E+22 4.4805837123011891E+22 -8.1606487205521081E+22 3.6802317710364546E+22 -4.6029722049829935E+22 9.7572692165267378E+22 -7.0971528091680616E+22 1.3708850628749492E+23 -3.5580548123257278E+23 isc Cu 1 F 5 -3.8962153313578512E+22 4.1737636507914928E+22 -5.8163082169894117E+22 2.5947071096635051E+22 -2.6374920501525140E+22 5.7003285950720366E+22 -5.4968745808608031E+22 1.0029069672328844E+23 -2.6033596425425015E+23 isc Cu 1 F 6 -5.1660469502259501E+22 5.8051180114447293E+22 -9.4741374793367715E+22 3.6992923951197973E+22 4.9200598784145862E+22 7.0502163741594752E+22 -9.5305010531763101E+22 1.6486205249188305E+23 -3.2890496657775304E+23 isc Cu 1 F 7 2.9465920687166630E+22 -3.1015787586234322E+22 4.6822410528275311E+22 -1.9651286263314724E+22 2.3282057734062764E+22 -4.8174651845114923E+22 4.5533263444972415E+22 -7.8525722926924379E+22 2.1124194668187235E+23 isc Cu 1 F 8 3.2769079129955306E+22 -4.4791814858133700E+22 8.1592347782767454E+22 -3.6791904726553081E+22 4.6013977812685015E+22 -9.7565187689046983E+22 7.0963842032489233E+22 -1.3707222952593305E+23 3.5574637442797572E+23 isc Cu 1 P 1 -2.4872977186335823E+22 9.1374093721336566E+21 1.0287002578336210E+22 5.1829405489297831E+21 -1.9774919500009904E+22 -2.7883931706783624E+22 1.4931130467539237E+22 -2.7727766295064089E+22 3.1167069587489843E+22 isc Cu 1 P 2 2.0462880214993633E+19 9.8767994652693889E+19 -3.2513625291952639E+20 -3.8978717530008781E+17 8.4775910908260090E+19 6.2641089007315439E+20 5.4355130867634831E+19 -7.0757540996335744E+20 -1.3832652999140286E+20 isc Cu 1 P 3 2.0668969559349009E+22 -1.2256704863584335E+22 -1.4121048827347681E+22 -9.4839062356103161E+21 1.9085018082208643E+22 2.2621750897562511E+22 -1.2489837641652154E+22 2.2821630985174541E+22 -2.2210237688373664E+22 isc Cu 1 P 4 -4.9797694314392470E+19 -2.0497182045252878E+20 1.4809434125195218E+20 1.1610853743492301E+20 3.6367950439206735E+20 -2.0535978788463025E+20 9.3884217720454382E+19 -4.8883675118580646E+19 6.4855325183202846E+20 isc Cu 1 P 5 2.4897597732505451E+22 -9.1474754456904836E+21 -1.0294804046150594E+22 -5.1866706662749582E+21 1.9792255728481903E+22 2.7911170998960982E+22 -1.4945782115004750E+22 2.7754013463664600E+22 -3.1197332272946233E+22 isc Cu 1 P 6 -2.0319245190539960E+19 -9.8648268819295912E+19 3.2490037298971057E+20 3.1350448646365184E+17 -8.4806283052439142E+19 -6.2621346239224729E+20 -5.4095053265780621E+19 7.0754777630026485E+20 1.3821540061676516E+20 isc Cu 1 P 7 -2.0685228282030724E+22 1.2276091162435565E+22 1.4126276179613041E+22 9.4924710527634212E+21 -1.9091383805748848E+22 -2.2620315760306369E+22 1.2496562696757210E+22 -2.2826034632475051E+22 2.2199727313865578E+22 isc Cu 1 P 8 4.9978232522102014E+19 2.0475582407096317E+20 -1.4782637048529171E+20 -1.1601199133015056E+20 -3.6394294503283032E+20 2.0497833257077388E+20 -9.4255823291328659E+19 4.9192479193439609E+19 -6.4869631568591362E+20 isc Cu 1 Cu 1 -2.3634342288523295E+22 2.7482208327294192E+22 4.3358423732825568E+20 2.5054463168846745E+22 -4.7729685997263862E+22 7.8567262327127409E+21 4.3498336350463098E+21 3.1369598076117477E+21 -7.0550654320579334E+22 isc Cu 1 Cu 2 1.4412862800184381E+22 -8.9465806701648706E+21 1.3166469467954869E+22 8.3554784569496594E+21 -1.1245784871796283E+22 2.8063133207951806E+22 9.4317644063468463E+21 -2.6686664819691814E+22 1.1662008185215936E+22 isc Cu 1 Cu 3 2.3691000418110640E+22 -2.7522128038680680E+22 -4.2568631122958418E+20 -2.5071479779827703E+22 4.7777690748976431E+22 -7.8433314861750398E+21 -4.3791020312278367E+21 -3.0978454562601267E+21 7.0567192684603776E+22 isc Cu 1 Cu 4 -1.4454772773662728E+22 8.9683109945866338E+21 -1.3154576512204241E+22 -8.3637034169079316E+21 1.1280055314928957E+22 -2.8110460379688646E+22 -9.4530300220382726E+21 2.6734690773827932E+22 -1.1667633592234282E+22 ============ Atom: H 1 ============ H 1 Coordinates -0.376 -4.581 2.250 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 1 Eigenvalue sigma_xx ************ H 1 Eigenvector sigma_xx 0.8409 0.5354 0.0783 H 1 Eigenvalue sigma_yy ************ H 1 Eigenvector sigma_yy -0.5203 0.7603 0.3888 H 1 Eigenvalue sigma_zz ************ H 1 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 1 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 1 Eigenvalue sigma_xx ************ H 1 Eigenvector sigma_xx 0.7744 0.6264 0.0897 H 1 Eigenvalue sigma_yy ************ H 1 Eigenvector sigma_yy -0.6184 0.7192 0.3168 H 1 Eigenvalue sigma_zz ************ H 1 Eigenvector sigma_zz 0.1339 -0.3008 0.9442 H 1 Anisotropy: ************ J-coupling Paramagnetic -0.0454 0.1327 -0.0308 -0.0154 -0.2571 0.0535 0.0124 0.0898 -0.0035 H 1 Isotropic: -0.1020 10^19kg m^-2 s^-2 A^-2 H 1 Eigenvalue sigma_xx 0.0161 H 1 Eigenvector sigma_xx 0.1212 0.2762 0.9534 H 1 Eigenvalue sigma_yy -0.0319 H 1 Eigenvector sigma_yy 0.9645 0.1943 -0.1790 H 1 Eigenvalue sigma_zz -0.2902 H 1 Eigenvector sigma_zz -0.2347 0.9412 -0.2429 H 1 Anisotropy: -0.2823 J-coupling Diamagnetic -0.0021 -0.0967 0.0435 -0.0303 0.1330 -0.0432 0.0290 -0.0682 -0.0007 H 1 Isotropic: 0.0434 10^19kg m^-2 s^-2 A^-2 H 1 Eigenvalue sigma_xx -0.0131 H 1 Eigenvector sigma_xx 0.5136 0.4913 0.7034 H 1 Eigenvalue sigma_yy -0.0382 H 1 Eigenvector sigma_yy 0.7758 0.0842 -0.6253 H 1 Eigenvalue sigma_zz 0.1815 H 1 Eigenvector sigma_zz 0.3664 -0.8669 0.3379 H 1 Anisotropy: 0.2072 J-coupling Total ************************************ ************************************ ************************************ H 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 1 Eigenvalue sigma_xx ************ H 1 Eigenvector sigma_xx 0.7757 0.6250 0.0878 H 1 Eigenvalue sigma_yy ************ H 1 Eigenvector sigma_yy -0.6179 0.7238 0.3071 H 1 Eigenvalue sigma_zz ************ H 1 Eigenvector sigma_zz 0.1284 -0.2925 0.9476 H 1 Anisotropy: ************ ============ Atom: H 2 ============ H 2 Coordinates -0.079 -6.706 1.033 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 2 Eigenvalue sigma_xx ************ H 2 Eigenvector sigma_xx 0.8415 0.5346 0.0779 H 2 Eigenvalue sigma_yy ************ H 2 Eigenvector sigma_yy -0.5194 0.7610 0.3888 H 2 Eigenvalue sigma_zz ************ H 2 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 2 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 2 Eigenvalue sigma_xx ************ H 2 Eigenvector sigma_xx -0.1540 -0.9289 -0.3368 H 2 Eigenvalue sigma_yy ************ H 2 Eigenvector sigma_yy 0.9730 -0.0832 -0.2155 H 2 Eigenvalue sigma_zz ************ H 2 Eigenvector sigma_zz -0.1721 0.3609 -0.9166 H 2 Anisotropy: ************ J-coupling Paramagnetic 0.0703 0.0101 0.0191 -0.0068 -0.2133 0.0298 -0.0039 -0.0151 0.0909 H 2 Isotropic: -0.0174 10^19kg m^-2 s^-2 A^-2 H 2 Eigenvalue sigma_xx 0.0678 H 2 Eigenvector sigma_xx 0.9500 -0.0026 -0.3122 H 2 Eigenvalue sigma_yy 0.0936 H 2 Eigenvector sigma_yy 0.3122 0.0245 0.9497 H 2 Eigenvalue sigma_zz -0.2135 H 2 Eigenvector sigma_zz 0.0052 -0.9997 0.0241 H 2 Anisotropy: -0.2942 J-coupling Diamagnetic -0.0726 -0.0165 0.0037 0.0068 0.1305 -0.0071 0.0059 0.0049 -0.0880 H 2 Isotropic: -0.0100 10^19kg m^-2 s^-2 A^-2 H 2 Eigenvalue sigma_xx -0.0714 H 2 Eigenvector sigma_xx -0.9608 -0.0248 -0.2761 H 2 Eigenvalue sigma_yy -0.0894 H 2 Eigenvector sigma_yy -0.2761 -0.0012 0.9611 H 2 Eigenvalue sigma_zz 0.1307 H 2 Eigenvector sigma_zz 0.0241 -0.9997 0.0056 H 2 Anisotropy: 0.2110 J-coupling Total ************************************ ************************************ ************************************ H 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 2 Eigenvalue sigma_xx ************ H 2 Eigenvector sigma_xx -0.1607 -0.9283 -0.3352 H 2 Eigenvalue sigma_yy ************ H 2 Eigenvector sigma_yy 0.9717 -0.0892 -0.2189 H 2 Eigenvalue sigma_zz ************ H 2 Eigenvector sigma_zz -0.1733 0.3609 -0.9164 H 2 Anisotropy: ************ ============ Atom: H 3 ============ H 3 Coordinates -1.826 -7.488 -0.507 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 3 Eigenvalue sigma_xx ************ H 3 Eigenvector sigma_xx 0.8408 0.5356 0.0783 H 3 Eigenvalue sigma_yy ************ H 3 Eigenvector sigma_yy -0.5205 0.7602 0.3888 H 3 Eigenvalue sigma_zz ************ H 3 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 3 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 3 Eigenvalue sigma_xx ************ H 3 Eigenvector sigma_xx 0.8405 0.5407 -0.0341 H 3 Eigenvalue sigma_yy ************ H 3 Eigenvector sigma_yy 0.4884 -0.7833 -0.3846 H 3 Eigenvalue sigma_zz ************ H 3 Eigenvector sigma_zz -0.2346 0.3066 -0.9225 H 3 Anisotropy: ************ J-coupling Paramagnetic 0.1282 0.0013 0.0074 0.0346 -0.2219 0.0840 -0.0342 0.0473 0.0938 H 3 Isotropic: 0.0001 10^19kg m^-2 s^-2 A^-2 H 3 Eigenvalue sigma_xx 0.1034 H 3 Eigenvector sigma_xx 0.3464 0.2039 0.9157 H 3 Eigenvalue sigma_yy 0.1329 H 3 Eigenvector sigma_yy 0.9365 -0.0175 -0.3503 H 3 Eigenvalue sigma_zz -0.2361 H 3 Eigenvector sigma_zz -0.0554 0.9788 -0.1971 H 3 Anisotropy: -0.3542 J-coupling Diamagnetic -0.0494 0.0039 0.0006 -0.0049 0.1696 -0.0250 0.0072 -0.0212 -0.0183 H 3 Isotropic: 0.0339 10^19kg m^-2 s^-2 A^-2 H 3 Eigenvalue sigma_xx -0.0206 H 3 Eigenvector sigma_xx 0.1327 0.1199 0.9839 H 3 Eigenvalue sigma_yy -0.0499 H 3 Eigenvector sigma_yy -0.9911 0.0116 0.1323 H 3 Eigenvalue sigma_zz 0.1724 H 3 Eigenvector sigma_zz 0.0044 -0.9927 0.1204 H 3 Anisotropy: 0.2077 J-coupling Total ************************************ ************************************ ************************************ H 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 3 Eigenvalue sigma_xx ************ H 3 Eigenvector sigma_xx 0.8378 0.5439 -0.0470 H 3 Eigenvalue sigma_yy ************ H 3 Eigenvector sigma_yy 0.4875 -0.7841 -0.3842 H 3 Eigenvalue sigma_zz ************ H 3 Eigenvector sigma_zz -0.2458 0.2990 -0.9221 H 3 Anisotropy: ************ ============ Atom: H 4 ============ H 4 Coordinates -3.821 -6.126 -0.917 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 4 Eigenvalue sigma_xx ************ H 4 Eigenvector sigma_xx 0.8408 0.5356 0.0784 H 4 Eigenvalue sigma_yy ************ H 4 Eigenvector sigma_yy -0.5205 0.7602 0.3888 H 4 Eigenvalue sigma_zz ************ H 4 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 4 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 4 Eigenvalue sigma_xx ************ H 4 Eigenvector sigma_xx 0.9266 -0.1767 -0.3320 H 4 Eigenvalue sigma_yy ************ H 4 Eigenvector sigma_yy -0.0688 -0.9475 0.3124 H 4 Eigenvalue sigma_zz ************ H 4 Eigenvector sigma_zz 0.3698 0.2666 0.8901 H 4 Anisotropy: ************ J-coupling Paramagnetic 0.0894 -0.0219 -0.0434 -0.0398 -0.0930 0.0029 -0.0694 -0.0427 0.1288 H 4 Isotropic: 0.0417 10^19kg m^-2 s^-2 A^-2 H 4 Eigenvalue sigma_xx 0.0582 H 4 Eigenvector sigma_xx 0.7905 -0.2356 0.5653 H 4 Eigenvalue sigma_yy -0.1019 H 4 Eigenvector sigma_yy -0.1955 -0.9718 -0.1317 H 4 Eigenvalue sigma_zz 0.1689 H 4 Eigenvector sigma_zz -0.5804 0.0064 0.8143 H 4 Anisotropy: 0.1907 J-coupling Diamagnetic -0.0583 0.0359 0.0194 0.0040 0.0921 0.0024 0.0284 0.0354 -0.0620 H 4 Isotropic: -0.0094 10^19kg m^-2 s^-2 A^-2 H 4 Eigenvalue sigma_xx -0.0418 H 4 Eigenvector sigma_xx -0.7198 0.2012 -0.6644 H 4 Eigenvalue sigma_yy -0.0841 H 4 Eigenvector sigma_yy -0.6786 -0.0019 0.7345 H 4 Eigenvalue sigma_zz 0.0978 H 4 Eigenvector sigma_zz 0.1465 0.9796 0.1378 H 4 Anisotropy: 0.1607 J-coupling Total ************************************ ************************************ ************************************ H 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 4 Eigenvalue sigma_xx ************ H 4 Eigenvector sigma_xx 0.9281 -0.1629 -0.3349 H 4 Eigenvalue sigma_yy ************ H 4 Eigenvector sigma_yy -0.0236 -0.9232 0.3837 H 4 Eigenvalue sigma_zz ************ H 4 Eigenvector sigma_zz 0.3717 0.3482 0.8606 H 4 Anisotropy: ************ ============ Atom: H 5 ============ H 5 Coordinates -4.121 -3.988 0.247 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 5 Eigenvalue sigma_xx ************ H 5 Eigenvector sigma_xx 0.8409 0.5355 0.0783 H 5 Eigenvalue sigma_yy ************ H 5 Eigenvector sigma_yy -0.5203 0.7603 0.3888 H 5 Eigenvalue sigma_zz ************ H 5 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 5 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 5 Eigenvalue sigma_xx ************ H 5 Eigenvector sigma_xx 0.9681 0.1218 -0.2191 H 5 Eigenvalue sigma_yy ************ H 5 Eigenvector sigma_yy 0.1402 -0.9876 0.0707 H 5 Eigenvalue sigma_zz ************ H 5 Eigenvector sigma_zz 0.2078 0.0992 0.9731 H 5 Anisotropy: ************ J-coupling Paramagnetic -0.0990 -0.1654 -0.0688 -0.2600 -0.1319 -0.0812 -0.0898 -0.0962 0.1174 H 5 Isotropic: -0.0378 10^19kg m^-2 s^-2 A^-2 H 5 Eigenvalue sigma_xx 0.0978 H 5 Eigenvector sigma_xx 0.7406 -0.6708 -0.0388 H 5 Eigenvalue sigma_yy 0.1472 H 5 Eigenvector sigma_yy -0.1350 -0.2051 0.9694 H 5 Eigenvalue sigma_zz -0.3585 H 5 Eigenvector sigma_zz -0.6582 -0.7127 -0.2425 H 5 Anisotropy: -0.4809 J-coupling Diamagnetic 0.0902 0.1347 0.0138 0.0705 0.1288 0.0116 0.0300 0.0495 -0.0056 H 5 Isotropic: 0.0711 10^19kg m^-2 s^-2 A^-2 H 5 Eigenvalue sigma_xx 0.0055 H 5 Eigenvector sigma_xx -0.7781 0.6109 0.1463 H 5 Eigenvalue sigma_yy -0.0122 H 5 Eigenvector sigma_yy 0.0111 -0.2195 0.9755 H 5 Eigenvalue sigma_zz 0.2201 H 5 Eigenvector sigma_zz -0.6281 -0.7607 -0.1641 H 5 Anisotropy: 0.2234 J-coupling Total ************************************ ************************************ ************************************ H 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 5 Eigenvalue sigma_xx ************ H 5 Eigenvector sigma_xx 0.9677 0.1239 -0.2193 H 5 Eigenvalue sigma_yy ************ H 5 Eigenvector sigma_yy 0.1462 -0.9853 0.0886 H 5 Eigenvalue sigma_zz ************ H 5 Eigenvector sigma_zz 0.2051 0.1178 0.9716 H 5 Anisotropy: ************ ============ Atom: H 6 ============ H 6 Coordinates -2.300 -4.527 4.316 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 6 Eigenvalue sigma_xx ************ H 6 Eigenvector sigma_xx 0.8401 0.5366 0.0788 H 6 Eigenvalue sigma_yy ************ H 6 Eigenvector sigma_yy -0.5216 0.7595 0.3887 H 6 Eigenvalue sigma_zz ************ H 6 Eigenvector sigma_zz 0.1488 -0.3677 0.9180 H 6 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 6 Eigenvalue sigma_xx ************ H 6 Eigenvector sigma_xx 0.9491 0.2285 -0.2166 H 6 Eigenvalue sigma_yy ************ H 6 Eigenvector sigma_yy 0.3058 -0.8329 0.4612 H 6 Eigenvalue sigma_zz ************ H 6 Eigenvector sigma_zz 0.0750 0.5040 0.8605 H 6 Anisotropy: ************ J-coupling Paramagnetic 0.0597 -0.0140 0.0139 -0.0526 -0.0894 0.1127 0.0757 0.0688 0.0085 H 6 Isotropic: -0.0070 10^19kg m^-2 s^-2 A^-2 H 6 Eigenvalue sigma_xx 0.0461 H 6 Eigenvector sigma_xx 0.6040 -0.5407 -0.5856 H 6 Eigenvalue sigma_yy 0.0888 H 6 Eigenvector sigma_yy -0.7617 -0.1753 -0.6238 H 6 Eigenvalue sigma_zz -0.1560 H 6 Eigenvector sigma_zz -0.2346 -0.8228 0.5177 H 6 Anisotropy: -0.2234 J-coupling Diamagnetic -0.0745 0.0188 -0.0247 0.0084 0.0647 -0.0833 -0.0169 -0.0508 -0.0076 H 6 Isotropic: -0.0058 10^19kg m^-2 s^-2 A^-2 H 6 Eigenvalue sigma_xx -0.0441 H 6 Eigenvector sigma_xx -0.3072 0.5267 0.7926 H 6 Eigenvalue sigma_yy -0.0808 H 6 Eigenvector sigma_yy 0.9438 0.0617 0.3248 H 6 Eigenvalue sigma_zz 0.1075 H 6 Eigenvector sigma_zz 0.1222 0.8478 -0.5160 H 6 Anisotropy: 0.1699 J-coupling Total ************************************ ************************************ ************************************ H 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 6 Eigenvalue sigma_xx ************ H 6 Eigenvector sigma_xx 0.9495 0.2275 -0.2162 H 6 Eigenvalue sigma_yy ************ H 6 Eigenvector sigma_yy 0.3039 -0.8388 0.4518 H 6 Eigenvalue sigma_zz ************ H 6 Eigenvector sigma_zz 0.0786 0.4947 0.8655 H 6 Anisotropy: ************ ============ Atom: H 7 ============ H 7 Coordinates -1.254 -4.396 6.547 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 7 Eigenvalue sigma_xx ************ H 7 Eigenvector sigma_xx 0.8348 0.5444 0.0822 H 7 Eigenvalue sigma_yy ************ H 7 Eigenvector sigma_yy -0.5298 0.7538 0.3886 H 7 Eigenvalue sigma_zz ************ H 7 Eigenvector sigma_zz 0.1495 -0.3680 0.9177 H 7 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 7 Eigenvalue sigma_xx ************ H 7 Eigenvector sigma_xx 0.9438 -0.3104 -0.1132 H 7 Eigenvalue sigma_yy ************ H 7 Eigenvector sigma_yy 0.2904 0.6160 0.7323 H 7 Eigenvalue sigma_zz ************ H 7 Eigenvector sigma_zz -0.1575 -0.7240 0.6715 H 7 Anisotropy: ************ J-coupling Paramagnetic 0.0863 0.0065 -0.0153 -0.0071 0.0339 0.0442 0.0202 0.0223 -0.0085 H 7 Isotropic: 0.0372 10^19kg m^-2 s^-2 A^-2 H 7 Eigenvalue sigma_xx -0.0267 H 7 Eigenvector sigma_xx -0.0202 -0.4808 0.8766 H 7 Eigenvalue sigma_yy 0.0521 H 7 Eigenvector sigma_yy -0.0265 0.8767 0.4802 H 7 Eigenvalue sigma_zz 0.0863 H 7 Eigenvector sigma_zz -0.9994 -0.0135 -0.0305 H 7 Anisotropy: 0.0737 J-coupling Diamagnetic -0.0876 -0.0021 0.0084 -0.0050 -0.0337 -0.0408 0.0049 -0.0319 0.0015 H 7 Isotropic: -0.0399 10^19kg m^-2 s^-2 A^-2 H 7 Eigenvalue sigma_xx 0.0248 H 7 Eigenvector sigma_xx 0.0667 -0.5297 0.8455 H 7 Eigenvalue sigma_yy -0.0564 H 7 Eigenvector sigma_yy 0.0163 0.8479 0.5299 H 7 Eigenvalue sigma_zz -0.0881 H 7 Eigenvector sigma_zz -0.9976 -0.0216 0.0652 H 7 Anisotropy: -0.0723 J-coupling Total ************************************ ************************************ ************************************ H 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 7 Eigenvalue sigma_xx ************ H 7 Eigenvector sigma_xx 0.9439 -0.3103 -0.1131 H 7 Eigenvalue sigma_yy ************ H 7 Eigenvector sigma_yy 0.2902 0.6158 0.7325 H 7 Eigenvalue sigma_zz ************ H 7 Eigenvector sigma_zz -0.1576 -0.7242 0.6713 H 7 Anisotropy: ************ ============ Atom: H 8 ============ H 8 Coordinates -0.038 -2.369 7.227 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 8 Eigenvalue sigma_xx ************ H 8 Eigenvector sigma_xx 0.8383 0.5394 0.0800 H 8 Eigenvalue sigma_yy ************ H 8 Eigenvector sigma_yy -0.5245 0.7575 0.3887 H 8 Eigenvalue sigma_zz ************ H 8 Eigenvector sigma_zz 0.1490 -0.3678 0.9179 H 8 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 8 Eigenvalue sigma_xx ************ H 8 Eigenvector sigma_xx 0.2564 0.9661 -0.0288 H 8 Eigenvalue sigma_yy ************ H 8 Eigenvector sigma_yy -0.7164 0.2100 0.6653 H 8 Eigenvalue sigma_zz ************ H 8 Eigenvector sigma_zz 0.6488 -0.1500 0.7460 H 8 Anisotropy: ************ J-coupling Paramagnetic 0.0697 0.0050 -0.0453 -0.0041 0.0826 0.0124 -0.0167 0.0164 -0.0523 H 8 Isotropic: 0.0333 10^19kg m^-2 s^-2 A^-2 H 8 Eigenvalue sigma_xx -0.0611 H 8 Eigenvector sigma_xx 0.2298 -0.0978 0.9683 H 8 Eigenvalue sigma_yy 0.0760 H 8 Eigenvector sigma_yy -0.9213 -0.3425 0.1840 H 8 Eigenvalue sigma_zz 0.0851 H 8 Eigenvector sigma_zz 0.3136 -0.9344 -0.1688 H 8 Anisotropy: 0.0776 J-coupling Diamagnetic -0.0724 -0.0075 0.0389 -0.0037 -0.0748 -0.0069 0.0275 -0.0198 0.0254 H 8 Isotropic: -0.0406 10^19kg m^-2 s^-2 A^-2 H 8 Eigenvalue sigma_xx 0.0374 H 8 Eigenvector sigma_xx 0.2930 -0.1273 0.9476 H 8 Eigenvalue sigma_yy -0.0763 H 8 Eigenvector sigma_yy 0.1678 -0.9689 -0.1820 H 8 Eigenvalue sigma_zz -0.0830 H 8 Eigenvector sigma_zz 0.9413 0.2123 -0.2625 H 8 Anisotropy: -0.0635 J-coupling Total ************************************ ************************************ ************************************ H 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 8 Eigenvalue sigma_xx ************ H 8 Eigenvector sigma_xx 0.2564 0.9662 -0.0286 H 8 Eigenvalue sigma_yy ************ H 8 Eigenvector sigma_yy -0.7166 0.2098 0.6652 H 8 Eigenvalue sigma_zz ************ H 8 Eigenvector sigma_zz 0.6487 -0.1500 0.7461 H 8 Anisotropy: ************ ============ Atom: H 9 ============ H 9 Coordinates 0.209 -0.493 5.652 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 9 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 9 Eigenvalue sigma_xx ************ H 9 Eigenvector sigma_xx 0.8408 0.5357 0.0784 H 9 Eigenvalue sigma_yy ************ H 9 Eigenvector sigma_yy -0.5206 0.7602 0.3888 H 9 Eigenvalue sigma_zz ************ H 9 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 9 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 9 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 9 Eigenvalue sigma_xx ************ H 9 Eigenvector sigma_xx 0.8569 0.5116 0.0625 H 9 Eigenvalue sigma_yy ************ H 9 Eigenvector sigma_yy -0.4965 0.7868 0.3667 H 9 Eigenvalue sigma_zz ************ H 9 Eigenvector sigma_zz 0.1384 -0.3453 0.9282 H 9 Anisotropy: ************ J-coupling Paramagnetic -0.0065 -0.0137 -0.0755 -0.0365 0.0067 -0.0603 -0.0196 -0.0223 -0.1167 H 9 Isotropic: -0.0388 10^19kg m^-2 s^-2 A^-2 H 9 Eigenvalue sigma_xx 0.0061 H 9 Eigenvector sigma_xx 0.7549 0.4753 -0.4520 H 9 Eigenvalue sigma_yy 0.0262 H 9 Eigenvector sigma_yy 0.5554 -0.8298 0.0551 H 9 Eigenvalue sigma_zz -0.1489 H 9 Eigenvector sigma_zz 0.3488 0.2926 0.8903 H 9 Anisotropy: -0.1650 J-coupling Diamagnetic -0.0209 -0.0021 0.0681 0.0141 -0.0398 0.0442 0.0432 0.0027 0.0633 H 9 Isotropic: 0.0009 10^19kg m^-2 s^-2 A^-2 H 9 Eigenvalue sigma_xx -0.0407 H 9 Eigenvector sigma_xx 0.5491 -0.8289 -0.1067 H 9 Eigenvalue sigma_yy -0.0518 H 9 Eigenvector sigma_yy 0.7148 0.5320 -0.4540 H 9 Eigenvalue sigma_zz 0.0952 H 9 Eigenvector sigma_zz 0.4331 0.1730 0.8846 H 9 Anisotropy: 0.1415 J-coupling Total ************************************ ************************************ ************************************ H 9 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 9 Eigenvalue sigma_xx ************ H 9 Eigenvector sigma_xx 0.8581 0.5097 0.0617 H 9 Eigenvalue sigma_yy ************ H 9 Eigenvector sigma_yy -0.4942 0.7873 0.3686 H 9 Eigenvalue sigma_zz ************ H 9 Eigenvector sigma_zz 0.1393 -0.3468 0.9275 H 9 Anisotropy: ************ ============ Atom: H 10 ============ H 10 Coordinates -0.805 -0.628 3.412 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 10 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 10 Eigenvalue sigma_xx ************ H 10 Eigenvector sigma_xx 0.8414 0.5347 0.0779 H 10 Eigenvalue sigma_yy ************ H 10 Eigenvector sigma_yy -0.5195 0.7609 0.3888 H 10 Eigenvalue sigma_zz ************ H 10 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 10 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 10 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 10 Eigenvalue sigma_xx ************ H 10 Eigenvector sigma_xx 0.8319 0.3256 -0.4495 H 10 Eigenvalue sigma_yy ************ H 10 Eigenvector sigma_yy -0.4727 0.8399 -0.2665 H 10 Eigenvalue sigma_zz ************ H 10 Eigenvector sigma_zz 0.2908 0.4342 0.8526 H 10 Anisotropy: ************ J-coupling Paramagnetic -0.2702 -0.0846 -0.1857 -0.1080 -0.2435 -0.1737 -0.0404 -0.0324 -0.6331 H 10 Isotropic: -0.3823 10^19kg m^-2 s^-2 A^-2 H 10 Eigenvalue sigma_xx -0.1596 H 10 Eigenvector sigma_xx 0.6508 -0.7592 0.0099 H 10 Eigenvalue sigma_yy -0.2866 H 10 Eigenvector sigma_yy 0.6972 0.5924 -0.4036 H 10 Eigenvalue sigma_zz -0.7006 H 10 Eigenvector sigma_zz 0.3006 0.2696 0.9149 H 10 Anisotropy: -0.4775 J-coupling Diamagnetic 0.1108 -0.0044 0.1367 0.0282 0.0748 0.1172 0.0972 0.0321 0.2914 H 10 Isotropic: 0.1590 10^19kg m^-2 s^-2 A^-2 H 10 Eigenvalue sigma_xx 0.0334 H 10 Eigenvector sigma_xx 0.5943 0.6595 -0.4603 H 10 Eigenvalue sigma_yy 0.0768 H 10 Eigenvector sigma_yy 0.6904 -0.7119 -0.1285 H 10 Eigenvalue sigma_zz 0.3668 H 10 Eigenvector sigma_zz 0.4124 0.2414 0.8784 H 10 Anisotropy: 0.3117 J-coupling Total ************************************ ************************************ ************************************ H 10 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 10 Eigenvalue sigma_xx ************ H 10 Eigenvector sigma_xx 0.8402 0.3158 -0.4408 H 10 Eigenvalue sigma_yy ************ H 10 Eigenvector sigma_yy -0.4177 0.8953 -0.1548 H 10 Eigenvalue sigma_zz ************ H 10 Eigenvector sigma_zz 0.3458 0.3142 0.8842 H 10 Anisotropy: ************ ============ Atom: H 11 ============ H 11 Coordinates -4.469 -4.598 2.994 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 11 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 11 Eigenvalue sigma_xx ************ H 11 Eigenvector sigma_xx 0.8408 0.5356 0.0783 H 11 Eigenvalue sigma_yy ************ H 11 Eigenvector sigma_yy -0.5205 0.7602 0.3888 H 11 Eigenvalue sigma_zz ************ H 11 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 11 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 11 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 11 Eigenvalue sigma_xx ************ H 11 Eigenvector sigma_xx 0.9779 0.1040 -0.1814 H 11 Eigenvalue sigma_yy ************ H 11 Eigenvector sigma_yy 0.1510 -0.9513 0.2687 H 11 Eigenvalue sigma_zz ************ H 11 Eigenvector sigma_zz 0.1447 0.2902 0.9460 H 11 Anisotropy: ************ J-coupling Paramagnetic 0.0215 -0.0270 0.0189 -0.1528 -0.0660 0.0822 0.0918 0.0397 0.1150 H 11 Isotropic: 0.0235 10^19kg m^-2 s^-2 A^-2 H 11 Eigenvalue sigma_xx 0.0748 H 11 Eigenvector sigma_xx 0.7863 -0.5863 -0.1948 H 11 Eigenvalue sigma_yy 0.1430 H 11 Eigenvector sigma_yy 0.3292 0.1309 0.9351 H 11 Eigenvalue sigma_zz -0.1473 H 11 Eigenvector sigma_zz -0.5228 -0.7994 0.2960 H 11 Anisotropy: -0.2562 J-coupling Diamagnetic -0.0425 0.0352 -0.0267 0.0674 0.0784 -0.0602 -0.0365 -0.0346 -0.0404 H 11 Isotropic: -0.0015 10^19kg m^-2 s^-2 A^-2 H 11 Eigenvalue sigma_xx -0.0481 H 11 Eigenvector sigma_xx 0.5538 -0.4795 -0.6807 H 11 Eigenvalue sigma_yy -0.0733 H 11 Eigenvector sigma_yy 0.7563 -0.0522 0.6521 H 11 Eigenvalue sigma_zz 0.1168 H 11 Eigenvector sigma_zz 0.3482 0.8760 -0.3338 H 11 Anisotropy: 0.1775 J-coupling Total ************************************ ************************************ ************************************ H 11 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 11 Eigenvalue sigma_xx ************ H 11 Eigenvector sigma_xx 0.9754 0.1255 -0.1813 H 11 Eigenvalue sigma_yy ************ H 11 Eigenvector sigma_yy 0.2146 -0.7294 0.6496 H 11 Eigenvalue sigma_zz ************ H 11 Eigenvector sigma_zz 0.0507 0.6725 0.7384 H 11 Anisotropy: ************ ============ Atom: H 12 ============ H 12 Coordinates -6.773 -4.412 3.798 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 12 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 12 Eigenvalue sigma_xx ************ H 12 Eigenvector sigma_xx 0.8407 0.5358 0.0784 H 12 Eigenvalue sigma_yy ************ H 12 Eigenvector sigma_yy -0.5207 0.7601 0.3888 H 12 Eigenvalue sigma_zz ************ H 12 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 12 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 12 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 12 Eigenvalue sigma_xx ************ H 12 Eigenvector sigma_xx -0.9737 -0.1745 0.1463 H 12 Eigenvalue sigma_yy ************ H 12 Eigenvector sigma_yy -0.1359 0.9608 0.2416 H 12 Eigenvalue sigma_zz ************ H 12 Eigenvector sigma_zz 0.1827 -0.2154 0.9593 H 12 Anisotropy: ************ J-coupling Paramagnetic 0.0096 -0.0208 0.0316 -0.0607 0.0541 0.0266 0.0767 0.0050 0.1115 H 12 Isotropic: 0.0584 10^19kg m^-2 s^-2 A^-2 H 12 Eigenvalue sigma_xx -0.0351 H 12 Eigenvector sigma_xx -0.8261 -0.4397 0.3524 H 12 Eigenvalue sigma_yy 0.0754 H 12 Eigenvector sigma_yy 0.3937 -0.8978 -0.1973 H 12 Eigenvalue sigma_zz 0.1349 H 12 Eigenvector sigma_zz -0.4031 0.0242 -0.9148 H 12 Anisotropy: 0.1147 J-coupling Diamagnetic -0.0193 0.0263 -0.0364 0.0381 -0.0232 -0.0250 -0.0401 -0.0144 -0.0581 H 12 Isotropic: -0.0335 10^19kg m^-2 s^-2 A^-2 H 12 Eigenvalue sigma_xx 0.0307 H 12 Eigenvector sigma_xx 0.6981 0.5740 -0.4280 H 12 Eigenvalue sigma_yy -0.0497 H 12 Eigenvector sigma_yy 0.4883 -0.8189 -0.3018 H 12 Eigenvalue sigma_zz -0.0816 H 12 Eigenvector sigma_zz 0.5237 -0.0017 0.8519 H 12 Anisotropy: -0.0721 J-coupling Total ************************************ ************************************ ************************************ H 12 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 12 Eigenvalue sigma_xx ************ H 12 Eigenvector sigma_xx 0.9732 0.1778 -0.1458 H 12 Eigenvalue sigma_yy ************ H 12 Eigenvector sigma_yy -0.1401 0.9613 0.2370 H 12 Eigenvalue sigma_zz ************ H 12 Eigenvector sigma_zz -0.1823 0.2103 -0.9605 H 12 Anisotropy: ************ ============ Atom: H 13 ============ H 13 Coordinates -7.862 -2.212 3.945 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 13 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 13 Eigenvalue sigma_xx ************ H 13 Eigenvector sigma_xx 0.8414 0.5347 0.0780 H 13 Eigenvalue sigma_yy ************ H 13 Eigenvector sigma_yy -0.5196 0.7609 0.3888 H 13 Eigenvalue sigma_zz ************ H 13 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 13 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 13 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 13 Eigenvalue sigma_xx ************ H 13 Eigenvector sigma_xx -0.8542 0.3232 0.4072 H 13 Eigenvalue sigma_yy ************ H 13 Eigenvector sigma_yy 0.3411 0.9395 -0.0303 H 13 Eigenvalue sigma_zz ************ H 13 Eigenvector sigma_zz 0.3924 -0.1131 0.9128 H 13 Anisotropy: ************ J-coupling Paramagnetic -0.0359 -0.0079 0.0408 -0.0137 0.1087 -0.0018 0.0821 -0.0002 0.0965 H 13 Isotropic: 0.0564 10^19kg m^-2 s^-2 A^-2 H 13 Eigenvalue sigma_xx -0.0606 H 13 Eigenvector sigma_xx 0.9299 0.0571 -0.3635 H 13 Eigenvalue sigma_yy 0.1074 H 13 Eigenvector sigma_yy 0.0754 0.9374 0.3400 H 13 Eigenvalue sigma_zz 0.1224 H 13 Eigenvector sigma_zz 0.3601 -0.3436 0.8673 H 13 Anisotropy: 0.0990 J-coupling Diamagnetic 0.0192 0.0155 -0.0431 0.0041 -0.0631 -0.0005 -0.0413 -0.0054 -0.0491 H 13 Isotropic: -0.0310 10^19kg m^-2 s^-2 A^-2 H 13 Eigenvalue sigma_xx 0.0403 H 13 Eigenvector sigma_xx 0.8989 0.0972 -0.4273 H 13 Eigenvalue sigma_yy -0.0636 H 13 Eigenvector sigma_yy 0.0294 0.9595 0.2802 H 13 Eigenvalue sigma_zz -0.0697 H 13 Eigenvector sigma_zz 0.4372 -0.2644 0.8596 H 13 Anisotropy: -0.0580 J-coupling Total ************************************ ************************************ ************************************ H 13 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 13 Eigenvalue sigma_xx ************ H 13 Eigenvector sigma_xx -0.8561 0.3173 0.4079 H 13 Eigenvalue sigma_yy ************ H 13 Eigenvector sigma_yy 0.3350 0.9418 -0.0296 H 13 Eigenvalue sigma_zz ************ H 13 Eigenvector sigma_zz 0.3935 -0.1113 0.9126 H 13 Anisotropy: ************ ============ Atom: H 14 ============ H 14 Coordinates -6.642 -0.172 3.229 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 14 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 14 Eigenvalue sigma_xx ************ H 14 Eigenvector sigma_xx 0.8409 0.5356 0.0783 H 14 Eigenvalue sigma_yy ************ H 14 Eigenvector sigma_yy -0.5204 0.7603 0.3888 H 14 Eigenvalue sigma_zz ************ H 14 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 14 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 14 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 14 Eigenvalue sigma_xx ************ H 14 Eigenvector sigma_xx 0.9462 0.1151 0.3026 H 14 Eigenvalue sigma_yy ************ H 14 Eigenvector sigma_yy -0.3038 0.6381 0.7074 H 14 Eigenvalue sigma_zz ************ H 14 Eigenvector sigma_zz -0.1117 -0.7613 0.6387 H 14 Anisotropy: ************ J-coupling Paramagnetic -0.0951 0.0323 0.0424 0.0780 0.1016 -0.0416 0.1267 -0.0342 0.1128 H 14 Isotropic: 0.0397 10^19kg m^-2 s^-2 A^-2 H 14 Eigenvalue sigma_xx 0.1102 H 14 Eigenvector sigma_xx 0.3745 0.8591 0.3489 H 14 Eigenvalue sigma_yy -0.1424 H 14 Eigenvector sigma_yy -0.9052 0.2572 0.3383 H 14 Eigenvalue sigma_zz 0.1514 H 14 Eigenvector sigma_zz 0.2009 -0.4425 0.8740 H 14 Anisotropy: 0.1675 J-coupling Diamagnetic 0.0644 -0.0111 -0.0521 -0.0476 -0.0439 0.0306 -0.0556 0.0122 -0.0323 H 14 Isotropic: -0.0039 10^19kg m^-2 s^-2 A^-2 H 14 Eigenvalue sigma_xx -0.0470 H 14 Eigenvector sigma_xx 0.4345 0.7580 0.4864 H 14 Eigenvalue sigma_yy -0.0622 H 14 Eigenvector sigma_yy 0.1889 -0.6048 0.7737 H 14 Eigenvalue sigma_zz 0.0974 H 14 Eigenvector sigma_zz -0.8806 0.2443 0.4060 H 14 Anisotropy: 0.1520 J-coupling Total ************************************ ************************************ ************************************ H 14 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 14 Eigenvalue sigma_xx ************ H 14 Eigenvector sigma_xx 0.9798 0.0834 0.1817 H 14 Eigenvalue sigma_yy ************ H 14 Eigenvector sigma_yy -0.1746 0.8000 0.5740 H 14 Eigenvalue sigma_zz ************ H 14 Eigenvector sigma_zz -0.0975 -0.5942 0.7984 H 14 Anisotropy: ************ ============ Atom: H 15 ============ H 15 Coordinates -4.338 -0.366 2.387 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 15 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 15 Eigenvalue sigma_xx ************ H 15 Eigenvector sigma_xx 0.8409 0.5355 0.0783 H 15 Eigenvalue sigma_yy ************ H 15 Eigenvector sigma_yy -0.5204 0.7603 0.3888 H 15 Eigenvalue sigma_zz ************ H 15 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 15 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 15 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 15 Eigenvalue sigma_xx ************ H 15 Eigenvector sigma_xx 0.9083 0.3562 0.2193 H 15 Eigenvalue sigma_yy ************ H 15 Eigenvector sigma_yy -0.4183 0.7732 0.4767 H 15 Eigenvalue sigma_zz ************ H 15 Eigenvector sigma_zz 0.0003 -0.5247 0.8513 H 15 Anisotropy: ************ J-coupling Paramagnetic -0.4138 0.1300 0.1474 0.2463 0.1506 -0.1518 0.5811 -0.1146 0.0505 H 15 Isotropic: -0.0709 10^19kg m^-2 s^-2 A^-2 H 15 Eigenvalue sigma_xx 0.2009 H 15 Eigenvector sigma_xx -0.4310 -0.8561 -0.2851 H 15 Eigenvalue sigma_yy 0.2633 H 15 Eigenvector sigma_yy 0.3264 -0.4424 0.8353 H 15 Eigenvalue sigma_zz -0.6770 H 15 Eigenvector sigma_zz 0.8413 -0.2669 -0.4701 H 15 Anisotropy: -0.9091 J-coupling Diamagnetic 0.2567 -0.0428 -0.1162 -0.1021 0.0657 0.0930 -0.1597 0.0622 0.1283 H 15 Isotropic: 0.1502 10^19kg m^-2 s^-2 A^-2 H 15 Eigenvalue sigma_xx 0.0105 H 15 Eigenvector sigma_xx -0.1587 0.7289 -0.6660 H 15 Eigenvalue sigma_yy 0.0615 H 15 Eigenvector sigma_yy 0.5960 0.6085 0.5239 H 15 Eigenvalue sigma_zz 0.3787 H 15 Eigenvector sigma_zz -0.7872 0.3138 0.5310 H 15 Anisotropy: 0.3426 J-coupling Total ************************************ ************************************ ************************************ H 15 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 15 Eigenvalue sigma_xx ************ H 15 Eigenvector sigma_xx 0.9085 0.3562 0.2184 H 15 Eigenvalue sigma_yy ************ H 15 Eigenvector sigma_yy -0.4179 0.7739 0.4759 H 15 Eigenvalue sigma_zz ************ H 15 Eigenvector sigma_zz 0.0005 -0.5237 0.8519 H 15 Anisotropy: ************ ============ Atom: H 16 ============ H 16 Coordinates 2.894 0.226 0.555 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 16 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 16 Eigenvalue sigma_xx ************ H 16 Eigenvector sigma_xx 0.8428 0.5327 0.0770 H 16 Eigenvalue sigma_yy ************ H 16 Eigenvector sigma_yy -0.5173 0.7624 0.3888 H 16 Eigenvalue sigma_zz ************ H 16 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 16 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 16 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 16 Eigenvalue sigma_xx ************ H 16 Eigenvector sigma_xx -0.2386 -0.9196 0.3120 H 16 Eigenvalue sigma_yy ************ H 16 Eigenvector sigma_yy -0.8285 0.3604 0.4286 H 16 Eigenvalue sigma_zz ************ H 16 Eigenvector sigma_zz -0.5066 -0.1562 -0.8479 H 16 Anisotropy: ************ J-coupling Paramagnetic -0.1387 -0.0979 0.0577 0.0195 0.0070 0.0348 0.0099 0.0186 0.0503 H 16 Isotropic: -0.0271 10^19kg m^-2 s^-2 A^-2 H 16 Eigenvalue sigma_xx 0.0106 H 16 Eigenvector sigma_xx 0.3094 -0.8899 0.3351 H 16 Eigenvalue sigma_yy 0.0642 H 16 Eigenvector sigma_yy 0.0812 0.3758 0.9231 H 16 Eigenvalue sigma_zz -0.1561 H 16 Eigenvector sigma_zz -0.9474 -0.2585 0.1885 H 16 Anisotropy: -0.1935 J-coupling Diamagnetic 0.1184 0.0412 -0.0131 -0.0001 -0.0378 -0.0061 -0.0226 -0.0105 -0.0578 H 16 Isotropic: 0.0076 10^19kg m^-2 s^-2 A^-2 H 16 Eigenvalue sigma_xx -0.0388 H 16 Eigenvector sigma_xx 0.1550 -0.9503 0.2699 H 16 Eigenvalue sigma_yy -0.0614 H 16 Eigenvector sigma_yy 0.0628 0.2822 0.9573 H 16 Eigenvalue sigma_zz 0.1230 H 16 Eigenvector sigma_zz -0.9859 -0.1314 0.1034 H 16 Anisotropy: 0.1731 J-coupling Total ************************************ ************************************ ************************************ H 16 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 16 Eigenvalue sigma_xx ************ H 16 Eigenvector sigma_xx -0.2325 -0.9203 0.3145 H 16 Eigenvalue sigma_yy ************ H 16 Eigenvector sigma_yy -0.8294 0.3565 0.4301 H 16 Eigenvalue sigma_zz ************ H 16 Eigenvector sigma_zz -0.5080 -0.1609 -0.8462 H 16 Anisotropy: ************ ============ Atom: H 17 ============ H 17 Coordinates 4.163 1.462 2.208 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 17 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 17 Eigenvalue sigma_xx ************ H 17 Eigenvector sigma_xx 0.8423 0.5334 0.0773 H 17 Eigenvalue sigma_yy ************ H 17 Eigenvector sigma_yy -0.5181 0.7618 0.3888 H 17 Eigenvalue sigma_zz ************ H 17 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 H 17 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 17 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 17 Eigenvalue sigma_xx ************ H 17 Eigenvector sigma_xx 0.8308 0.4500 0.3274 H 17 Eigenvalue sigma_yy ************ H 17 Eigenvector sigma_yy 0.5556 -0.7042 -0.4420 H 17 Eigenvalue sigma_zz ************ H 17 Eigenvector sigma_zz -0.0317 -0.5491 0.8351 H 17 Anisotropy: ************ J-coupling Paramagnetic -0.0448 -0.0586 -0.0028 -0.0201 0.0413 0.0134 -0.0343 -0.0136 0.0834 H 17 Isotropic: 0.0266 10^19kg m^-2 s^-2 A^-2 H 17 Eigenvalue sigma_xx 0.0552 H 17 Eigenvector sigma_xx 0.3241 -0.9222 0.2108 H 17 Eigenvalue sigma_yy -0.0622 H 17 Eigenvector sigma_yy -0.9280 -0.3532 -0.1186 H 17 Eigenvalue sigma_zz 0.0869 H 17 Eigenvector sigma_zz 0.1838 -0.1572 -0.9703 H 17 Anisotropy: 0.0904 J-coupling Diamagnetic 0.0385 0.0333 0.0196 0.0148 -0.0561 0.0019 0.0286 0.0071 -0.0783 H 17 Isotropic: -0.0319 10^19kg m^-2 s^-2 A^-2 H 17 Eigenvalue sigma_xx 0.0490 H 17 Eigenvector sigma_xx -0.9554 -0.2267 -0.1893 H 17 Eigenvalue sigma_yy -0.0617 H 17 Eigenvector sigma_yy 0.2202 -0.9739 0.0553 H 17 Eigenvalue sigma_zz -0.0831 H 17 Eigenvector sigma_zz 0.1969 -0.0111 -0.9804 H 17 Anisotropy: -0.0767 J-coupling Total ************************************ ************************************ ************************************ H 17 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 17 Eigenvalue sigma_xx ************ H 17 Eigenvector sigma_xx 0.8152 0.5213 0.2526 H 17 Eigenvalue sigma_yy ************ H 17 Eigenvector sigma_yy -0.5787 0.7145 0.3931 H 17 Eigenvalue sigma_zz ************ H 17 Eigenvector sigma_zz 0.0245 -0.4666 0.8841 H 17 Anisotropy: ************ ============ Atom: H 18 ============ H 18 Coordinates 2.988 2.804 3.931 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 18 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 18 Eigenvalue sigma_xx ************ H 18 Eigenvector sigma_xx 0.8409 0.5355 0.0783 H 18 Eigenvalue sigma_yy ************ H 18 Eigenvector sigma_yy -0.5203 0.7603 0.3888 H 18 Eigenvalue sigma_zz ************ H 18 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 18 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 18 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 18 Eigenvalue sigma_xx ************ H 18 Eigenvector sigma_xx 0.9752 0.2011 0.0928 H 18 Eigenvalue sigma_yy ************ H 18 Eigenvector sigma_yy -0.2211 0.8579 0.4638 H 18 Eigenvalue sigma_zz ************ H 18 Eigenvector sigma_zz 0.0136 -0.4728 0.8811 H 18 Anisotropy: ************ J-coupling Paramagnetic 0.0171 -0.0485 -0.0260 -0.0345 0.0012 -0.0109 -0.0563 -0.0366 0.0536 H 18 Isotropic: 0.0239 10^19kg m^-2 s^-2 A^-2 H 18 Eigenvalue sigma_xx 0.0437 H 18 Eigenvector sigma_xx 0.5279 -0.7442 0.4092 H 18 Eigenvalue sigma_yy -0.0523 H 18 Eigenvector sigma_yy 0.6325 0.6660 0.3954 H 18 Eigenvalue sigma_zz 0.0805 H 18 Eigenvector sigma_zz -0.5668 0.0501 0.8223 H 18 Anisotropy: 0.0849 J-coupling Diamagnetic -0.0189 0.0257 0.0326 0.0272 -0.0308 0.0138 0.0515 0.0230 -0.0544 H 18 Isotropic: -0.0347 10^19kg m^-2 s^-2 A^-2 H 18 Eigenvalue sigma_xx 0.0270 H 18 Eigenvector sigma_xx -0.7259 -0.4874 -0.4853 H 18 Eigenvalue sigma_yy -0.0487 H 18 Eigenvector sigma_yy 0.4161 -0.8730 0.2543 H 18 Eigenvalue sigma_zz -0.0823 H 18 Eigenvector sigma_zz 0.5476 0.0173 -0.8365 H 18 Anisotropy: -0.0715 J-coupling Total ************************************ ************************************ ************************************ H 18 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 18 Eigenvalue sigma_xx ************ H 18 Eigenvector sigma_xx 0.9782 0.1929 0.0773 H 18 Eigenvalue sigma_yy ************ H 18 Eigenvector sigma_yy -0.2069 0.8697 0.4482 H 18 Eigenvalue sigma_zz ************ H 18 Eigenvector sigma_zz 0.0192 -0.4544 0.8906 H 18 Anisotropy: ************ ============ Atom: H 19 ============ H 19 Coordinates 0.532 2.896 3.907 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 19 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 19 Eigenvalue sigma_xx ************ H 19 Eigenvector sigma_xx 0.8406 0.5359 0.0785 H 19 Eigenvalue sigma_yy ************ H 19 Eigenvector sigma_yy -0.5208 0.7600 0.3888 H 19 Eigenvalue sigma_zz ************ H 19 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 19 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 19 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 19 Eigenvalue sigma_xx ************ H 19 Eigenvector sigma_xx 0.9733 0.0515 0.2237 H 19 Eigenvalue sigma_yy ************ H 19 Eigenvector sigma_yy -0.1789 -0.4406 0.8797 H 19 Eigenvalue sigma_zz ************ H 19 Eigenvector sigma_zz -0.1439 0.8962 0.4196 H 19 Anisotropy: ************ J-coupling Paramagnetic 0.0465 -0.0273 -0.0026 -0.0351 -0.1159 -0.0286 -0.0459 -0.0931 -0.0108 H 19 Isotropic: -0.0267 10^19kg m^-2 s^-2 A^-2 H 19 Eigenvalue sigma_xx 0.0150 H 19 Eigenvector sigma_xx 0.2164 -0.4536 0.8645 H 19 Eigenvalue sigma_yy 0.0560 H 19 Eigenvector sigma_yy 0.9574 -0.0749 -0.2790 H 19 Eigenvalue sigma_zz -0.1512 H 19 Eigenvector sigma_zz 0.1913 0.8881 0.4180 H 19 Anisotropy: -0.1868 J-coupling Diamagnetic -0.0468 0.0088 0.0215 0.0375 0.0490 0.0355 0.0527 0.0487 -0.0026 H 19 Isotropic: -0.0001 10^19kg m^-2 s^-2 A^-2 H 19 Eigenvalue sigma_xx -0.0166 H 19 Eigenvector sigma_xx 0.4053 -0.5904 0.6980 H 19 Eigenvalue sigma_yy -0.0679 H 19 Eigenvector sigma_yy -0.8674 -0.0072 0.4975 H 19 Eigenvalue sigma_zz 0.0842 H 19 Eigenvector sigma_zz 0.2887 0.8071 0.5150 H 19 Anisotropy: 0.1264 J-coupling Total ************************************ ************************************ ************************************ H 19 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 19 Eigenvalue sigma_xx ************ H 19 Eigenvector sigma_xx 0.2769 -0.3781 0.8834 H 19 Eigenvalue sigma_yy ************ H 19 Eigenvector sigma_yy -0.9527 -0.2276 0.2012 H 19 Eigenvalue sigma_zz ************ H 19 Eigenvector sigma_zz 0.1250 -0.8973 -0.4233 H 19 Anisotropy: ************ ============ Atom: H 20 ============ H 20 Coordinates -0.755 1.685 2.202 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 20 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 20 Eigenvalue sigma_xx ************ H 20 Eigenvector sigma_xx 0.8408 0.5356 0.0784 H 20 Eigenvalue sigma_yy ************ H 20 Eigenvector sigma_yy -0.5205 0.7602 0.3888 H 20 Eigenvalue sigma_zz ************ H 20 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 20 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 20 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 20 Eigenvalue sigma_xx ************ H 20 Eigenvector sigma_xx 0.8333 0.0373 0.5516 H 20 Eigenvalue sigma_yy ************ H 20 Eigenvector sigma_yy 0.3236 -0.8419 -0.4319 H 20 Eigenvalue sigma_zz ************ H 20 Eigenvector sigma_zz 0.4482 0.5384 -0.7136 H 20 Anisotropy: ************ J-coupling Paramagnetic 0.0049 -0.0976 0.0290 -0.0838 -0.5542 -0.1196 -0.0581 -0.3225 -0.1046 H 20 Isotropic: -0.2179 10^19kg m^-2 s^-2 A^-2 H 20 Eigenvalue sigma_xx -0.0244 H 20 Eigenvector sigma_xx -0.4422 -0.2799 0.8521 H 20 Eigenvalue sigma_yy 0.0273 H 20 Eigenvector sigma_yy 0.8868 -0.2785 0.3688 H 20 Eigenvalue sigma_zz -0.6568 H 20 Eigenvector sigma_zz -0.1341 -0.9188 -0.3713 H 20 Anisotropy: -0.6582 J-coupling Diamagnetic 0.0118 0.0158 0.0056 0.0870 0.2833 0.0908 0.0551 0.1131 0.0986 H 20 Isotropic: 0.1312 10^19kg m^-2 s^-2 A^-2 H 20 Eigenvalue sigma_xx 0.0001 H 20 Eigenvector sigma_xx 0.9761 -0.1096 -0.1876 H 20 Eigenvalue sigma_yy 0.0542 H 20 Eigenvector sigma_yy -0.1243 0.4266 -0.8959 H 20 Eigenvalue sigma_zz 0.3393 H 20 Eigenvector sigma_zz 0.1782 0.8978 0.4028 H 20 Anisotropy: 0.3121 J-coupling Total ************************************ ************************************ ************************************ H 20 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 20 Eigenvalue sigma_xx ************ H 20 Eigenvector sigma_xx 0.7105 -0.1349 0.6906 H 20 Eigenvalue sigma_yy ************ H 20 Eigenvector sigma_yy -0.2852 0.8420 0.4579 H 20 Eigenvalue sigma_zz ************ H 20 Eigenvector sigma_zz -0.6433 -0.5223 0.5598 H 20 Anisotropy: ************ ============ Atom: H 21 ============ H 21 Coordinates 1.805 -0.130 -2.370 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 21 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 21 Eigenvalue sigma_xx ************ H 21 Eigenvector sigma_xx 0.8410 0.5354 0.0782 H 21 Eigenvalue sigma_yy ************ H 21 Eigenvector sigma_yy -0.5203 0.7604 0.3888 H 21 Eigenvalue sigma_zz ************ H 21 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 21 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 21 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 21 Eigenvalue sigma_xx ************ H 21 Eigenvector sigma_xx 0.5509 0.6030 -0.5769 H 21 Eigenvalue sigma_yy ************ H 21 Eigenvector sigma_yy -0.6827 -0.0720 -0.7272 H 21 Eigenvalue sigma_zz ************ H 21 Eigenvector sigma_zz 0.4801 -0.7945 -0.3720 H 21 Anisotropy: ************ J-coupling Paramagnetic 0.0036 -0.0607 0.1286 -0.0209 0.0350 0.0368 0.1229 0.0512 -0.0757 H 21 Isotropic: -0.0123 10^19kg m^-2 s^-2 A^-2 H 21 Eigenvalue sigma_xx 0.0503 H 21 Eigenvector sigma_xx 0.0379 -0.9545 -0.2956 H 21 Eigenvalue sigma_yy 0.0968 H 21 Eigenvector sigma_yy 0.8168 -0.1408 0.5595 H 21 Eigenvalue sigma_zz -0.1841 H 21 Eigenvector sigma_zz -0.5757 -0.2627 0.7743 H 21 Anisotropy: -0.2577 J-coupling Diamagnetic 0.0286 0.0237 -0.0663 0.0431 -0.0308 -0.0273 -0.0987 -0.0177 0.0323 H 21 Isotropic: 0.0100 10^19kg m^-2 s^-2 A^-2 H 21 Eigenvalue sigma_xx -0.0369 H 21 Eigenvector sigma_xx -0.1699 -0.8592 -0.4827 H 21 Eigenvalue sigma_yy -0.0562 H 21 Eigenvector sigma_yy 0.7081 -0.4471 0.5465 H 21 Eigenvalue sigma_zz 0.1231 H 21 Eigenvector sigma_zz 0.6853 0.2489 -0.6844 H 21 Anisotropy: 0.1697 J-coupling Total ************************************ ************************************ ************************************ H 21 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 21 Eigenvalue sigma_xx ************ H 21 Eigenvector sigma_xx -0.0522 -0.4360 0.8984 H 21 Eigenvalue sigma_yy ************ H 21 Eigenvector sigma_yy -0.8781 -0.4084 -0.2492 H 21 Eigenvalue sigma_zz ************ H 21 Eigenvector sigma_zz 0.4756 -0.8019 -0.3615 H 21 Anisotropy: ************ ============ Atom: H 22 ============ H 22 Coordinates 3.466 -1.819 -3.070 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 22 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 22 Eigenvalue sigma_xx ************ H 22 Eigenvector sigma_xx 0.8403 0.5363 0.0787 H 22 Eigenvalue sigma_yy ************ H 22 Eigenvector sigma_yy -0.5213 0.7597 0.3888 H 22 Eigenvalue sigma_zz ************ H 22 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 22 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 22 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 22 Eigenvalue sigma_xx ************ H 22 Eigenvector sigma_xx -0.0637 -0.2212 -0.9731 H 22 Eigenvalue sigma_yy ************ H 22 Eigenvector sigma_yy 0.9885 -0.1480 -0.0310 H 22 Eigenvalue sigma_zz ************ H 22 Eigenvector sigma_zz 0.1372 0.9639 -0.2281 H 22 Anisotropy: ************ J-coupling Paramagnetic 0.0055 -0.0090 0.0788 0.0130 0.0639 -0.0073 0.0675 0.0006 0.0150 H 22 Isotropic: 0.0281 10^19kg m^-2 s^-2 A^-2 H 22 Eigenvalue sigma_xx -0.0631 H 22 Eigenvector sigma_xx 0.7292 -0.0297 -0.6837 H 22 Eigenvalue sigma_yy 0.0639 H 22 Eigenvector sigma_yy 0.0591 0.9981 0.0196 H 22 Eigenvalue sigma_zz 0.0836 H 22 Eigenvector sigma_zz 0.6818 -0.0547 0.7295 H 22 Anisotropy: 0.0832 J-coupling Diamagnetic 0.0056 -0.0059 -0.0467 -0.0034 -0.0568 0.0027 -0.0612 0.0071 -0.0208 H 22 Isotropic: -0.0240 10^19kg m^-2 s^-2 A^-2 H 22 Eigenvalue sigma_xx 0.0484 H 22 Eigenvector sigma_xx -0.7848 0.0634 0.6165 H 22 Eigenvalue sigma_yy -0.0571 H 22 Eigenvector sigma_yy -0.1498 -0.9847 -0.0894 H 22 Eigenvalue sigma_zz -0.0633 H 22 Eigenvector sigma_zz 0.6014 -0.1625 0.7822 H 22 Anisotropy: -0.0589 J-coupling Total ************************************ ************************************ ************************************ H 22 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 22 Eigenvalue sigma_xx ************ H 22 Eigenvector sigma_xx 0.1001 0.3100 0.9455 H 22 Eigenvalue sigma_yy ************ H 22 Eigenvector sigma_yy 0.9860 -0.1580 -0.0525 H 22 Eigenvalue sigma_zz ************ H 22 Eigenvector sigma_zz -0.1331 -0.9375 0.3215 H 22 Anisotropy: ************ ============ Atom: H 23 ============ H 23 Coordinates 3.756 -3.881 -1.723 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 23 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 23 Eigenvalue sigma_xx ************ H 23 Eigenvector sigma_xx 0.8428 0.5327 0.0771 H 23 Eigenvalue sigma_yy ************ H 23 Eigenvector sigma_yy -0.5174 0.7623 0.3888 H 23 Eigenvalue sigma_zz ************ H 23 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 23 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 23 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 23 Eigenvalue sigma_xx ************ H 23 Eigenvector sigma_xx 0.8538 0.4207 -0.3067 H 23 Eigenvalue sigma_yy ************ H 23 Eigenvector sigma_yy 0.4625 -0.8834 0.0759 H 23 Eigenvalue sigma_zz ************ H 23 Eigenvector sigma_zz 0.2390 0.2066 0.9488 H 23 Anisotropy: ************ J-coupling Paramagnetic -0.0058 0.0152 0.0575 0.0429 0.0187 -0.0171 0.0318 -0.0121 0.0629 H 23 Isotropic: 0.0253 10^19kg m^-2 s^-2 A^-2 H 23 Eigenvalue sigma_xx 0.0354 H 23 Eigenvector sigma_xx 0.4125 0.8892 -0.1980 H 23 Eigenvalue sigma_yy -0.0446 H 23 Eigenvector sigma_yy -0.7974 0.4576 0.3934 H 23 Eigenvalue sigma_zz 0.0849 H 23 Eigenvector sigma_zz 0.4404 -0.0044 0.8978 H 23 Anisotropy: 0.0895 J-coupling Diamagnetic 0.0060 -0.0200 -0.0311 -0.0351 -0.0319 0.0167 -0.0299 0.0114 -0.0597 H 23 Isotropic: -0.0285 10^19kg m^-2 s^-2 A^-2 H 23 Eigenvalue sigma_xx 0.0326 H 23 Eigenvector sigma_xx 0.8355 -0.4304 -0.3416 H 23 Eigenvalue sigma_yy -0.0462 H 23 Eigenvector sigma_yy 0.4382 0.8970 -0.0584 H 23 Eigenvalue sigma_zz -0.0719 H 23 Eigenvector sigma_zz -0.3316 0.1009 -0.9380 H 23 Anisotropy: -0.0651 J-coupling Total ************************************ ************************************ ************************************ H 23 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 23 Eigenvalue sigma_xx ************ H 23 Eigenvector sigma_xx -0.9124 -0.3181 0.2575 H 23 Eigenvalue sigma_yy ************ H 23 Eigenvector sigma_yy -0.2794 0.9439 0.1763 H 23 Eigenvalue sigma_zz ************ H 23 Eigenvector sigma_zz 0.2991 -0.0889 0.9501 H 23 Anisotropy: ************ ============ Atom: H 24 ============ H 24 Coordinates 2.362 -4.286 0.239 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 24 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 24 Eigenvalue sigma_xx ************ H 24 Eigenvector sigma_xx 0.8409 0.5355 0.0783 H 24 Eigenvalue sigma_yy ************ H 24 Eigenvector sigma_yy -0.5204 0.7603 0.3888 H 24 Eigenvalue sigma_zz ************ H 24 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 24 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 24 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 24 Eigenvalue sigma_xx ************ H 24 Eigenvector sigma_xx 0.8735 0.4857 0.0335 H 24 Eigenvalue sigma_yy ************ H 24 Eigenvector sigma_yy -0.2354 0.4815 -0.8442 H 24 Eigenvalue sigma_zz ************ H 24 Eigenvector sigma_zz -0.4262 0.7295 0.5349 H 24 Anisotropy: ************ J-coupling Paramagnetic -0.0325 0.0207 0.0417 0.0733 -0.0964 -0.0144 -0.0156 0.0176 0.0415 H 24 Isotropic: -0.0291 10^19kg m^-2 s^-2 A^-2 H 24 Eigenvalue sigma_xx -0.0105 H 24 Eigenvector sigma_xx 0.8558 0.4640 -0.2287 H 24 Eigenvalue sigma_yy 0.0445 H 24 Eigenvector sigma_yy 0.2152 0.0827 0.9731 H 24 Eigenvalue sigma_zz -0.1214 H 24 Eigenvector sigma_zz -0.4704 0.8820 0.0290 H 24 Anisotropy: -0.1384 J-coupling Diamagnetic 0.0201 -0.0347 -0.0091 -0.0691 0.0423 0.0135 0.0146 -0.0033 -0.0575 H 24 Isotropic: 0.0016 10^19kg m^-2 s^-2 A^-2 H 24 Eigenvalue sigma_xx -0.0211 H 24 Eigenvector sigma_xx 0.7710 0.6200 0.1453 H 24 Eigenvalue sigma_yy -0.0583 H 24 Eigenvector sigma_yy -0.1034 -0.1033 0.9893 H 24 Eigenvalue sigma_zz 0.0843 H 24 Eigenvector sigma_zz -0.6283 0.7778 0.0155 H 24 Anisotropy: 0.1240 J-coupling Total ************************************ ************************************ ************************************ H 24 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 24 Eigenvalue sigma_xx ************ H 24 Eigenvector sigma_xx 0.8732 0.4863 0.0334 H 24 Eigenvalue sigma_yy ************ H 24 Eigenvector sigma_yy -0.2258 0.4642 -0.8564 H 24 Eigenvalue sigma_zz ************ H 24 Eigenvector sigma_zz -0.4320 0.7403 0.5152 H 24 Anisotropy: ************ ============ Atom: H 25 ============ H 25 Coordinates 0.709 -2.589 0.943 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 25 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 25 Eigenvalue sigma_xx ************ H 25 Eigenvector sigma_xx 0.8429 0.5326 0.0770 H 25 Eigenvalue sigma_yy ************ H 25 Eigenvector sigma_yy -0.5173 0.7624 0.3888 H 25 Eigenvalue sigma_zz ************ H 25 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 25 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 25 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 25 Eigenvalue sigma_xx ************ H 25 Eigenvector sigma_xx 0.7656 0.6358 0.0986 H 25 Eigenvalue sigma_yy ************ H 25 Eigenvector sigma_yy 0.6430 -0.7611 -0.0847 H 25 Eigenvalue sigma_zz ************ H 25 Eigenvector sigma_zz -0.0212 -0.1283 0.9915 H 25 Anisotropy: ************ J-coupling Paramagnetic -0.3384 0.0918 0.0817 0.1828 -0.4146 0.0174 -0.1120 0.0711 -0.1319 H 25 Isotropic: -0.2950 10^19kg m^-2 s^-2 A^-2 H 25 Eigenvalue sigma_xx -0.1249 H 25 Eigenvector sigma_xx 0.0387 0.1687 0.9849 H 25 Eigenvalue sigma_yy -0.2360 H 25 Eigenvector sigma_yy 0.8015 0.5834 -0.1314 H 25 Eigenvalue sigma_zz -0.5241 H 25 Eigenvector sigma_zz -0.5968 0.7944 -0.1127 H 25 Anisotropy: -0.3436 J-coupling Diamagnetic 0.1916 -0.0978 0.0232 -0.1521 0.1643 0.0065 0.0924 -0.0322 0.0417 H 25 Isotropic: 0.1325 10^19kg m^-2 s^-2 A^-2 H 25 Eigenvalue sigma_xx 0.0117 H 25 Eigenvector sigma_xx 0.4911 0.3345 -0.8043 H 25 Eigenvalue sigma_yy 0.0723 H 25 Eigenvector sigma_yy 0.4516 0.6918 0.5635 H 25 Eigenvalue sigma_zz 0.3136 H 25 Eigenvector sigma_zz 0.7449 -0.6399 0.1886 H 25 Anisotropy: 0.2715 J-coupling Total ************************************ ************************************ ************************************ H 25 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 25 Eigenvalue sigma_xx ************ H 25 Eigenvector sigma_xx 0.7647 0.6367 0.0997 H 25 Eigenvalue sigma_yy ************ H 25 Eigenvector sigma_yy 0.6444 -0.7540 -0.1278 H 25 Eigenvalue sigma_zz ************ H 25 Eigenvector sigma_zz 0.0062 -0.1620 0.9868 H 25 Anisotropy: ************ ============ Atom: H 26 ============ H 26 Coordinates 1.378 2.562 -0.733 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 26 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 26 Eigenvalue sigma_xx ************ H 26 Eigenvector sigma_xx 0.8413 0.5349 0.0780 H 26 Eigenvalue sigma_yy ************ H 26 Eigenvector sigma_yy -0.5197 0.7607 0.3888 H 26 Eigenvalue sigma_zz ************ H 26 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 26 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 26 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 26 Eigenvalue sigma_xx ************ H 26 Eigenvector sigma_xx 0.8967 0.4331 -0.0913 H 26 Eigenvalue sigma_yy ************ H 26 Eigenvector sigma_yy 0.3679 -0.8439 -0.3905 H 26 Eigenvalue sigma_zz ************ H 26 Eigenvector sigma_zz -0.2462 0.3166 -0.9161 H 26 Anisotropy: ************ J-coupling Paramagnetic 0.0181 -0.1151 0.1085 -0.0576 -0.1065 0.0967 0.0006 0.0191 0.0783 H 26 Isotropic: -0.0033 10^19kg m^-2 s^-2 A^-2 H 26 Eigenvalue sigma_xx 0.0531 H 26 Eigenvector sigma_xx 0.7504 -0.5427 -0.3774 H 26 Eigenvalue sigma_yy 0.1108 H 26 Eigenvector sigma_yy -0.4749 -0.0455 -0.8789 H 26 Eigenvalue sigma_zz -0.1740 H 26 Eigenvector sigma_zz 0.4598 0.8387 -0.2919 H 26 Anisotropy: -0.2560 J-coupling Diamagnetic 0.0228 0.0665 -0.0475 0.0650 0.0642 -0.0325 -0.0126 0.0016 -0.0564 H 26 Isotropic: 0.0102 10^19kg m^-2 s^-2 A^-2 H 26 Eigenvalue sigma_xx -0.0202 H 26 Eigenvector sigma_xx 0.7144 -0.6171 -0.3300 H 26 Eigenvalue sigma_yy -0.0670 H 26 Eigenvector sigma_yy 0.3649 -0.0739 0.9281 H 26 Eigenvalue sigma_zz 0.1177 H 26 Eigenvector sigma_zz -0.5971 -0.7834 0.1724 H 26 Anisotropy: 0.1613 J-coupling Total ************************************ ************************************ ************************************ H 26 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 26 Eigenvalue sigma_xx ************ H 26 Eigenvector sigma_xx 0.8966 0.4332 -0.0922 H 26 Eigenvalue sigma_yy ************ H 26 Eigenvector sigma_yy 0.3676 -0.8440 -0.3905 H 26 Eigenvalue sigma_zz ************ H 26 Eigenvector sigma_zz -0.2470 0.3162 -0.9160 H 26 Anisotropy: ************ ============ Atom: H 27 ============ H 27 Coordinates 1.142 4.011 -2.697 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 27 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 27 Eigenvalue sigma_xx ************ H 27 Eigenvector sigma_xx 0.8420 0.5338 0.0775 H 27 Eigenvalue sigma_yy ************ H 27 Eigenvector sigma_yy -0.5186 0.7615 0.3888 H 27 Eigenvalue sigma_zz ************ H 27 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 H 27 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 27 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 27 Eigenvalue sigma_xx ************ H 27 Eigenvector sigma_xx 0.8172 -0.4380 0.3746 H 27 Eigenvalue sigma_yy ************ H 27 Eigenvector sigma_yy -0.1255 -0.7696 -0.6260 H 27 Eigenvalue sigma_zz ************ H 27 Eigenvector sigma_zz 0.5625 0.4646 -0.6839 H 27 Anisotropy: ************ J-coupling Paramagnetic 0.0898 -0.0353 0.0683 -0.0233 -0.0362 0.0471 0.0170 0.0379 0.0460 H 27 Isotropic: 0.0332 10^19kg m^-2 s^-2 A^-2 H 27 Eigenvalue sigma_xx 0.0505 H 27 Eigenvector sigma_xx 0.4290 -0.5105 -0.7452 H 27 Eigenvalue sigma_yy -0.0668 H 27 Eigenvector sigma_yy -0.2776 -0.8596 0.4290 H 27 Eigenvalue sigma_zz 0.1159 H 27 Eigenvector sigma_zz -0.8596 0.0228 -0.5105 H 27 Anisotropy: 0.1241 J-coupling Diamagnetic -0.0503 0.0210 -0.0385 0.0245 0.0270 -0.0286 -0.0279 -0.0161 -0.0447 H 27 Isotropic: -0.0227 10^19kg m^-2 s^-2 A^-2 H 27 Eigenvalue sigma_xx -0.0314 H 27 Eigenvector sigma_xx -0.5827 0.4780 0.6572 H 27 Eigenvalue sigma_yy 0.0443 H 27 Eigenvector sigma_yy -0.3319 -0.8782 0.3444 H 27 Eigenvalue sigma_zz -0.0809 H 27 Eigenvector sigma_zz 0.7418 -0.0175 0.6704 H 27 Anisotropy: -0.0873 J-coupling Total ************************************ ************************************ ************************************ H 27 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 27 Eigenvalue sigma_xx ************ H 27 Eigenvector sigma_xx 0.6984 -0.6430 0.3142 H 27 Eigenvalue sigma_yy ************ H 27 Eigenvector sigma_yy -0.2683 -0.6423 -0.7179 H 27 Eigenvalue sigma_zz ************ H 27 Eigenvector sigma_zz 0.6635 0.4171 -0.6211 H 27 Anisotropy: ************ ============ Atom: H 28 ============ H 28 Coordinates -0.508 3.487 -4.446 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 28 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 28 Eigenvalue sigma_xx ************ H 28 Eigenvector sigma_xx 0.8412 0.5350 0.0781 H 28 Eigenvalue sigma_yy ************ H 28 Eigenvector sigma_yy -0.5199 0.7606 0.3888 H 28 Eigenvalue sigma_zz ************ H 28 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 28 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 28 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 28 Eigenvalue sigma_xx ************ H 28 Eigenvector sigma_xx -0.0284 -0.9305 0.3651 H 28 Eigenvalue sigma_yy ************ H 28 Eigenvector sigma_yy -0.8964 0.1853 0.4027 H 28 Eigenvalue sigma_zz ************ H 28 Eigenvector sigma_zz -0.4424 -0.3158 -0.8394 H 28 Anisotropy: ************ J-coupling Paramagnetic 0.1338 -0.0087 0.0266 0.0004 0.0278 0.0458 0.0007 0.0693 0.0014 H 28 Isotropic: 0.0543 10^19kg m^-2 s^-2 A^-2 H 28 Eigenvalue sigma_xx -0.0454 H 28 Eigenvector sigma_xx -0.0737 -0.6186 0.7822 H 28 Eigenvalue sigma_yy 0.0732 H 28 Eigenvector sigma_yy -0.0842 0.7854 0.6132 H 28 Eigenvalue sigma_zz 0.1352 H 28 Eigenvector sigma_zz -0.9937 -0.0206 -0.1100 H 28 Anisotropy: 0.1213 J-coupling Diamagnetic -0.0828 0.0024 -0.0123 0.0085 -0.0062 -0.0261 -0.0220 -0.0358 -0.0056 H 28 Isotropic: -0.0315 10^19kg m^-2 s^-2 A^-2 H 28 Eigenvalue sigma_xx 0.0274 H 28 Eigenvector sigma_xx -0.1450 -0.6831 0.7158 H 28 Eigenvalue sigma_yy -0.0356 H 28 Eigenvector sigma_yy -0.1573 0.7302 0.6649 H 28 Eigenvalue sigma_zz -0.0864 H 28 Eigenvector sigma_zz -0.9769 -0.0162 -0.2133 H 28 Anisotropy: -0.0823 J-coupling Total ************************************ ************************************ ************************************ H 28 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 28 Eigenvalue sigma_xx ************ H 28 Eigenvector sigma_xx -0.0520 -0.9375 0.3440 H 28 Eigenvalue sigma_yy ************ H 28 Eigenvector sigma_yy 0.8959 -0.1960 -0.3987 H 28 Eigenvalue sigma_zz ************ H 28 Eigenvector sigma_zz 0.4412 0.2875 0.8501 H 28 Anisotropy: ************ ============ Atom: H 29 ============ H 29 Coordinates -1.994 1.542 -4.175 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 29 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 29 Eigenvalue sigma_xx ************ H 29 Eigenvector sigma_xx 0.8407 0.5358 0.0784 H 29 Eigenvalue sigma_yy ************ H 29 Eigenvector sigma_yy -0.5207 0.7601 0.3888 H 29 Eigenvalue sigma_zz ************ H 29 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 29 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 29 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 29 Eigenvalue sigma_xx ************ H 29 Eigenvector sigma_xx 0.3415 0.4563 0.8217 H 29 Eigenvalue sigma_yy ************ H 29 Eigenvector sigma_yy 0.9120 -0.3722 -0.1723 H 29 Eigenvalue sigma_zz ************ H 29 Eigenvector sigma_zz 0.2272 0.8083 -0.5432 H 29 Anisotropy: ************ J-coupling Paramagnetic 0.1439 0.0206 -0.0388 0.0216 0.0807 0.0409 -0.0562 0.1200 -0.0931 H 29 Isotropic: 0.0438 10^19kg m^-2 s^-2 A^-2 H 29 Eigenvalue sigma_xx 0.1121 H 29 Eigenvector sigma_xx -0.0532 0.9254 0.3751 H 29 Eigenvalue sigma_yy -0.1343 H 29 Eigenvector sigma_yy 0.1835 -0.3602 0.9146 H 29 Eigenvalue sigma_zz 0.1537 H 29 Eigenvector sigma_zz -0.9816 -0.1175 0.1507 H 29 Anisotropy: 0.1648 J-coupling Diamagnetic -0.0676 -0.0164 0.0331 -0.0020 -0.0179 -0.0214 0.0036 -0.0547 0.0673 H 29 Isotropic: -0.0061 10^19kg m^-2 s^-2 A^-2 H 29 Eigenvalue sigma_xx -0.0323 H 29 Eigenvector sigma_xx -0.0528 0.9297 0.3646 H 29 Eigenvalue sigma_yy -0.0704 H 29 Eigenvector sigma_yy 0.9897 0.0975 -0.1052 H 29 Eigenvalue sigma_zz 0.0845 H 29 Eigenvector sigma_zz 0.1334 -0.3552 0.9252 H 29 Anisotropy: 0.1359 J-coupling Total ************************************ ************************************ ************************************ H 29 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 29 Eigenvalue sigma_xx ************ H 29 Eigenvector sigma_xx 0.3957 0.5798 0.7122 H 29 Eigenvalue sigma_yy ************ H 29 Eigenvector sigma_yy 0.9036 -0.3843 -0.1892 H 29 Eigenvalue sigma_zz ************ H 29 Eigenvector sigma_zz 0.1640 0.7184 -0.6760 H 29 Anisotropy: ************ ============ Atom: H 30 ============ H 30 Coordinates -1.778 0.088 -2.213 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 30 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 30 Eigenvalue sigma_xx ************ H 30 Eigenvector sigma_xx 0.8394 0.5377 0.0793 H 30 Eigenvalue sigma_yy ************ H 30 Eigenvector sigma_yy -0.5227 0.7587 0.3887 H 30 Eigenvalue sigma_zz ************ H 30 Eigenvector sigma_zz 0.1489 -0.3677 0.9179 H 30 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 30 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 30 Eigenvalue sigma_xx ************ H 30 Eigenvector sigma_xx -0.5114 -0.8477 -0.1410 H 30 Eigenvalue sigma_yy ************ H 30 Eigenvector sigma_yy -0.1157 0.2305 -0.9662 H 30 Eigenvalue sigma_zz ************ H 30 Eigenvector sigma_zz 0.8515 -0.4778 -0.2159 H 30 Anisotropy: ************ J-coupling Paramagnetic 0.2518 -0.0133 -0.0036 0.1036 0.1463 0.0938 -0.1442 0.3672 -0.5785 H 30 Isotropic: -0.0601 10^19kg m^-2 s^-2 A^-2 H 30 Eigenvalue sigma_xx 0.2042 H 30 Eigenvector sigma_xx -0.3763 0.8785 0.2943 H 30 Eigenvalue sigma_yy 0.2688 H 30 Eigenvector sigma_yy 0.9219 0.3866 0.0248 H 30 Eigenvalue sigma_zz -0.6533 H 30 Eigenvector sigma_zz 0.0920 -0.2806 0.9554 H 30 Anisotropy: -0.8898 J-coupling Diamagnetic -0.0082 -0.0145 0.0319 -0.0111 0.0639 -0.0166 0.0100 -0.1011 0.3234 H 30 Isotropic: 0.1264 10^19kg m^-2 s^-2 A^-2 H 30 Eigenvalue sigma_xx -0.0108 H 30 Eigenvector sigma_xx 0.9894 0.1401 -0.0374 H 30 Eigenvalue sigma_yy 0.0523 H 30 Eigenvector sigma_yy -0.1286 0.9670 0.2198 H 30 Eigenvalue sigma_zz 0.3377 H 30 Eigenvector sigma_zz 0.0669 -0.2127 0.9748 H 30 Anisotropy: 0.3170 J-coupling Total ************************************ ************************************ ************************************ H 30 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 30 Eigenvalue sigma_xx ************ H 30 Eigenvector sigma_xx -0.5113 -0.8477 -0.1412 H 30 Eigenvalue sigma_yy ************ H 30 Eigenvector sigma_yy -0.1152 0.2305 -0.9662 H 30 Eigenvalue sigma_zz ************ H 30 Eigenvector sigma_zz 0.8517 -0.4777 -0.2155 H 30 Anisotropy: ************ ============ Atom: H 31 ============ H 31 Coordinates -12.042 1.053 7.996 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 31 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 31 Eigenvalue sigma_xx ************ H 31 Eigenvector sigma_xx 0.8425 0.5331 0.0772 H 31 Eigenvalue sigma_yy ************ H 31 Eigenvector sigma_yy -0.5178 0.7621 0.3888 H 31 Eigenvalue sigma_zz ************ H 31 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 31 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 31 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 31 Eigenvalue sigma_xx ************ H 31 Eigenvector sigma_xx -0.3818 0.8601 0.3384 H 31 Eigenvalue sigma_yy ************ H 31 Eigenvector sigma_yy 0.8414 0.4749 -0.2579 H 31 Eigenvalue sigma_zz ************ H 31 Eigenvector sigma_zz 0.3825 -0.1862 0.9050 H 31 Anisotropy: ************ J-coupling Paramagnetic 0.0599 -0.0033 -0.0034 -0.0010 0.0785 0.0062 -0.0109 0.0147 0.0016 H 31 Isotropic: 0.0467 10^19kg m^-2 s^-2 A^-2 H 31 Eigenvalue sigma_xx -0.0005 H 31 Eigenvector sigma_xx 0.1121 -0.1271 0.9855 H 31 Eigenvalue sigma_yy 0.0602 H 31 Eigenvector sigma_yy -0.9817 -0.1681 0.0900 H 31 Eigenvalue sigma_zz 0.0803 H 31 Eigenvector sigma_zz 0.1542 -0.9775 -0.1436 H 31 Anisotropy: 0.0505 J-coupling Diamagnetic -0.0415 -0.0003 0.0049 0.0005 -0.0567 -0.0033 0.0016 -0.0047 -0.0042 H 31 Isotropic: -0.0342 10^19kg m^-2 s^-2 A^-2 H 31 Eigenvalue sigma_xx -0.0037 H 31 Eigenvector sigma_xx 0.0853 -0.0748 0.9935 H 31 Eigenvalue sigma_yy -0.0418 H 31 Eigenvector sigma_yy -0.9961 -0.0273 0.0835 H 31 Eigenvalue sigma_zz -0.0570 H 31 Eigenvector sigma_zz 0.0209 -0.9968 -0.0768 H 31 Anisotropy: -0.0343 J-coupling Total ************************************ ************************************ ************************************ H 31 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 31 Eigenvalue sigma_xx ************ H 31 Eigenvector sigma_xx -0.3747 0.8649 0.3341 H 31 Eigenvalue sigma_yy ************ H 31 Eigenvector sigma_yy 0.8403 0.4691 -0.2718 H 31 Eigenvalue sigma_zz ************ H 31 Eigenvector sigma_zz 0.3918 -0.1789 0.9025 H 31 Anisotropy: ************ ============ Atom: H 32 ============ H 32 Coordinates -12.339 -1.072 9.213 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 32 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 32 Eigenvalue sigma_xx ************ H 32 Eigenvector sigma_xx 0.8422 0.5336 0.0774 H 32 Eigenvalue sigma_yy ************ H 32 Eigenvector sigma_yy -0.5183 0.7617 0.3888 H 32 Eigenvalue sigma_zz ************ H 32 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 H 32 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 32 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 32 Eigenvalue sigma_xx ************ H 32 Eigenvector sigma_xx 0.1614 0.9434 0.2897 H 32 Eigenvalue sigma_yy ************ H 32 Eigenvector sigma_yy -0.7687 -0.0639 0.6364 H 32 Eigenvalue sigma_zz ************ H 32 Eigenvector sigma_zz 0.6189 -0.3254 0.7149 H 32 Anisotropy: ************ J-coupling Paramagnetic 0.0730 -0.0022 -0.0224 -0.0011 0.0824 -0.0100 -0.0227 0.0156 -0.0392 H 32 Isotropic: 0.0387 10^19kg m^-2 s^-2 A^-2 H 32 Eigenvalue sigma_xx -0.0436 H 32 Eigenvector sigma_xx 0.1898 -0.0193 0.9816 H 32 Eigenvalue sigma_yy 0.0766 H 32 Eigenvector sigma_yy -0.9221 -0.3470 0.1715 H 32 Eigenvalue sigma_zz 0.0833 H 32 Eigenvector sigma_zz 0.3373 -0.9377 -0.0837 H 32 Anisotropy: 0.0668 J-coupling Diamagnetic -0.0476 -0.0003 0.0215 -0.0008 -0.0526 0.0072 0.0022 -0.0011 0.0253 H 32 Isotropic: -0.0249 10^19kg m^-2 s^-2 A^-2 H 32 Eigenvalue sigma_xx 0.0273 H 32 Eigenvector sigma_xx 0.1563 0.0366 0.9870 H 32 Eigenvalue sigma_yy -0.0492 H 32 Eigenvector sigma_yy 0.9490 -0.2826 -0.1398 H 32 Eigenvalue sigma_zz -0.0530 H 32 Eigenvector sigma_zz 0.2738 0.9585 -0.0789 H 32 Anisotropy: -0.0420 J-coupling Total ************************************ ************************************ ************************************ H 32 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 32 Eigenvalue sigma_xx ************ H 32 Eigenvector sigma_xx 0.1642 0.9434 0.2881 H 32 Eigenvalue sigma_yy ************ H 32 Eigenvector sigma_yy -0.7276 -0.0814 0.6811 H 32 Eigenvalue sigma_zz ************ H 32 Eigenvector sigma_zz 0.6660 -0.3215 0.6731 H 32 Anisotropy: ************ ============ Atom: H 33 ============ H 33 Coordinates -10.592 -1.854 10.753 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 33 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 33 Eigenvalue sigma_xx ************ H 33 Eigenvector sigma_xx 0.8427 0.5328 0.0771 H 33 Eigenvalue sigma_yy ************ H 33 Eigenvector sigma_yy -0.5174 0.7623 0.3888 H 33 Eigenvalue sigma_zz ************ H 33 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 33 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 33 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 33 Eigenvalue sigma_xx ************ H 33 Eigenvector sigma_xx -0.5212 -0.7902 -0.3224 H 33 Eigenvalue sigma_yy ************ H 33 Eigenvector sigma_yy -0.4388 0.5721 -0.6929 H 33 Eigenvalue sigma_zz ************ H 33 Eigenvector sigma_zz 0.7320 -0.2196 -0.6450 H 33 Anisotropy: ************ J-coupling Paramagnetic 0.0578 -0.0041 0.0303 0.0078 0.0442 -0.0368 -0.0005 0.0139 -0.0839 H 33 Isotropic: 0.0060 10^19kg m^-2 s^-2 A^-2 H 33 Eigenvalue sigma_xx 0.0452 H 33 Eigenvector sigma_xx -0.0376 0.9950 -0.0928 H 33 Eigenvalue sigma_yy 0.0594 H 33 Eigenvector sigma_yy 0.9939 0.0469 0.0997 H 33 Eigenvalue sigma_zz -0.0865 H 33 Eigenvector sigma_zz -0.1035 0.0885 0.9907 H 33 Anisotropy: -0.1388 J-coupling Diamagnetic -0.0224 -0.0025 -0.0162 -0.0071 -0.0154 0.0239 -0.0185 0.0039 0.0500 H 33 Isotropic: 0.0041 10^19kg m^-2 s^-2 A^-2 H 33 Eigenvalue sigma_xx -0.0181 H 33 Eigenvector sigma_xx 0.1357 -0.9634 0.2313 H 33 Eigenvalue sigma_yy -0.0267 H 33 Eigenvector sigma_yy -0.9660 -0.1805 -0.1853 H 33 Eigenvalue sigma_zz 0.0569 H 33 Eigenvector sigma_zz -0.2203 0.1982 0.9551 H 33 Anisotropy: 0.0793 J-coupling Total ************************************ ************************************ ************************************ H 33 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 33 Eigenvalue sigma_xx ************ H 33 Eigenvector sigma_xx 0.5300 0.7833 0.3249 H 33 Eigenvalue sigma_yy ************ H 33 Eigenvector sigma_yy 0.3600 -0.5548 0.7501 H 33 Eigenvalue sigma_zz ************ H 33 Eigenvector sigma_zz 0.7678 -0.2806 -0.5760 H 33 Anisotropy: ************ ============ Atom: H 34 ============ H 34 Coordinates -8.597 -0.492 11.163 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 34 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 34 Eigenvalue sigma_xx ************ H 34 Eigenvector sigma_xx 0.8427 0.5329 0.0771 H 34 Eigenvalue sigma_yy ************ H 34 Eigenvector sigma_yy -0.5176 0.7622 0.3888 H 34 Eigenvalue sigma_zz ************ H 34 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 34 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 34 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 34 Eigenvalue sigma_xx ************ H 34 Eigenvector sigma_xx 0.9153 0.3926 -0.0897 H 34 Eigenvalue sigma_yy ************ H 34 Eigenvector sigma_yy -0.2871 0.4799 -0.8290 H 34 Eigenvalue sigma_zz ************ H 34 Eigenvector sigma_zz -0.2824 0.7846 0.5520 H 34 Anisotropy: ************ J-coupling Paramagnetic 0.0322 -0.0171 0.0736 0.0077 0.0427 -0.0063 0.0351 0.0262 -0.0467 H 34 Isotropic: 0.0094 10^19kg m^-2 s^-2 A^-2 H 34 Eigenvalue sigma_xx 0.0437 H 34 Eigenvector sigma_xx 0.0621 -0.9954 -0.0724 H 34 Eigenvalue sigma_yy 0.0599 H 34 Eigenvector sigma_yy 0.8898 0.0223 0.4557 H 34 Eigenvalue sigma_zz -0.0754 H 34 Eigenvector sigma_zz -0.4521 -0.0927 0.8872 H 34 Anisotropy: -0.1272 J-coupling Diamagnetic -0.0052 0.0049 -0.0492 -0.0011 -0.0230 0.0039 -0.0365 -0.0055 0.0248 H 34 Isotropic: -0.0012 10^19kg m^-2 s^-2 A^-2 H 34 Eigenvalue sigma_xx -0.0230 H 34 Eigenvector sigma_xx -0.0581 -0.9959 -0.0687 H 34 Eigenvalue sigma_yy -0.0357 H 34 Eigenvector sigma_yy 0.8135 -0.0871 0.5750 H 34 Eigenvalue sigma_zz 0.0552 H 34 Eigenvector sigma_zz -0.5786 -0.0225 0.8153 H 34 Anisotropy: 0.0845 J-coupling Total ************************************ ************************************ ************************************ H 34 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 34 Eigenvalue sigma_xx ************ H 34 Eigenvector sigma_xx 0.9118 0.3997 -0.0946 H 34 Eigenvalue sigma_yy ************ H 34 Eigenvector sigma_yy -0.2849 0.4495 -0.8466 H 34 Eigenvalue sigma_zz ************ H 34 Eigenvector sigma_zz -0.2959 0.7989 0.5237 H 34 Anisotropy: ************ ============ Atom: H 35 ============ H 35 Coordinates -8.297 1.646 9.999 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 35 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 35 Eigenvalue sigma_xx ************ H 35 Eigenvector sigma_xx 0.8425 0.5331 0.0772 H 35 Eigenvalue sigma_yy ************ H 35 Eigenvector sigma_yy -0.5178 0.7621 0.3888 H 35 Eigenvalue sigma_zz ************ H 35 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 35 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 35 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 35 Eigenvalue sigma_xx ************ H 35 Eigenvector sigma_xx 0.9475 0.2259 -0.2263 H 35 Eigenvalue sigma_yy ************ H 35 Eigenvector sigma_yy 0.2601 -0.9562 0.1345 H 35 Eigenvalue sigma_zz ************ H 35 Eigenvector sigma_zz 0.1860 0.1863 0.9647 H 35 Anisotropy: ************ J-coupling Paramagnetic 0.0633 -0.0130 0.0528 -0.0025 0.0621 0.0175 0.0399 0.0214 -0.0030 H 35 Isotropic: 0.0408 10^19kg m^-2 s^-2 A^-2 H 35 Eigenvalue sigma_xx -0.0314 H 35 Eigenvector sigma_xx -0.4431 -0.2176 0.8697 H 35 Eigenvalue sigma_yy 0.0665 H 35 Eigenvector sigma_yy -0.1827 0.9717 0.1500 H 35 Eigenvalue sigma_zz 0.0874 H 35 Eigenvector sigma_zz -0.8777 -0.0924 -0.4703 H 35 Anisotropy: 0.0698 J-coupling Diamagnetic -0.0409 0.0066 -0.0386 0.0071 -0.0423 -0.0133 -0.0364 -0.0072 -0.0001 H 35 Isotropic: -0.0278 10^19kg m^-2 s^-2 A^-2 H 35 Eigenvalue sigma_xx 0.0244 H 35 Eigenvector sigma_xx -0.5036 -0.1810 0.8448 H 35 Eigenvalue sigma_yy -0.0445 H 35 Eigenvector sigma_yy -0.0607 0.9828 0.1744 H 35 Eigenvalue sigma_zz -0.0632 H 35 Eigenvector sigma_zz -0.8618 0.0365 -0.5059 H 35 Anisotropy: -0.0532 J-coupling Total ************************************ ************************************ ************************************ H 35 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 35 Eigenvalue sigma_xx ************ H 35 Eigenvector sigma_xx 0.9469 0.2278 -0.2269 H 35 Eigenvalue sigma_yy ************ H 35 Eigenvector sigma_yy 0.2647 -0.9530 0.1478 H 35 Eigenvalue sigma_zz ************ H 35 Eigenvector sigma_zz 0.1826 0.2000 0.9626 H 35 Anisotropy: ************ ============ Atom: H 36 ============ H 36 Coordinates -10.118 1.107 5.930 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 36 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 36 Eigenvalue sigma_xx ************ H 36 Eigenvector sigma_xx 0.8439 0.5311 0.0763 H 36 Eigenvalue sigma_yy ************ H 36 Eigenvector sigma_yy -0.5156 0.7635 0.3889 H 36 Eigenvalue sigma_zz ************ H 36 Eigenvector sigma_zz 0.1482 -0.3675 0.9181 H 36 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 36 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 36 Eigenvalue sigma_xx ************ H 36 Eigenvector sigma_xx -0.9747 0.0523 0.2175 H 36 Eigenvalue sigma_yy ************ H 36 Eigenvector sigma_yy 0.0837 0.9869 0.1379 H 36 Eigenvalue sigma_zz ************ H 36 Eigenvector sigma_zz 0.2074 -0.1526 0.9663 H 36 Anisotropy: ************ J-coupling Paramagnetic 0.0165 -0.0012 0.0098 -0.0069 0.0596 0.0067 0.0242 -0.0005 0.0257 H 36 Isotropic: 0.0339 10^19kg m^-2 s^-2 A^-2 H 36 Eigenvalue sigma_xx 0.0030 H 36 Eigenvector sigma_xx 0.7903 0.0896 -0.6061 H 36 Eigenvalue sigma_yy 0.0387 H 36 Eigenvector sigma_yy 0.6085 0.0012 0.7936 H 36 Eigenvalue sigma_zz 0.0601 H 36 Eigenvector sigma_zz -0.0718 0.9960 0.0535 H 36 Anisotropy: 0.0392 J-coupling Diamagnetic -0.0130 0.0000 -0.0077 0.0074 -0.0418 -0.0044 -0.0148 0.0011 -0.0124 H 36 Isotropic: -0.0224 10^19kg m^-2 s^-2 A^-2 H 36 Eigenvalue sigma_xx -0.0011 H 36 Eigenvector sigma_xx -0.6983 -0.0920 0.7099 H 36 Eigenvalue sigma_yy -0.0238 H 36 Eigenvector sigma_yy 0.7052 0.0819 0.7043 H 36 Eigenvalue sigma_zz -0.0423 H 36 Eigenvector sigma_zz -0.1229 0.9924 0.0077 H 36 Anisotropy: -0.0298 J-coupling Total ************************************ ************************************ ************************************ H 36 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 36 Eigenvalue sigma_xx ************ H 36 Eigenvector sigma_xx -0.9746 0.0532 0.2176 H 36 Eigenvalue sigma_yy ************ H 36 Eigenvector sigma_yy 0.0851 0.9865 0.1399 H 36 Eigenvalue sigma_zz ************ H 36 Eigenvector sigma_zz 0.2073 -0.1548 0.9660 H 36 Anisotropy: ************ ============ Atom: H 37 ============ H 37 Coordinates -11.164 1.238 3.699 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 37 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 37 Eigenvalue sigma_xx ************ H 37 Eigenvector sigma_xx 0.8416 0.5344 0.0778 H 37 Eigenvalue sigma_yy ************ H 37 Eigenvector sigma_yy -0.5192 0.7611 0.3888 H 37 Eigenvalue sigma_zz ************ H 37 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 37 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 37 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 37 Eigenvalue sigma_xx ************ H 37 Eigenvector sigma_xx -0.9741 -0.0176 0.2252 H 37 Eigenvalue sigma_yy ************ H 37 Eigenvector sigma_yy 0.1261 0.7847 0.6069 H 37 Eigenvalue sigma_zz ************ H 37 Eigenvector sigma_zz 0.1874 -0.6196 0.7622 H 37 Anisotropy: ************ J-coupling Paramagnetic -0.0204 -0.0049 0.0031 -0.0077 0.0531 0.0065 -0.0092 -0.0034 0.0613 H 37 Isotropic: 0.0313 10^19kg m^-2 s^-2 A^-2 H 37 Eigenvalue sigma_xx -0.0211 H 37 Eigenvector sigma_xx -0.9958 -0.0839 -0.0353 H 37 Eigenvalue sigma_yy 0.0533 H 37 Eigenvector sigma_yy -0.0744 0.9737 -0.2155 H 37 Eigenvalue sigma_zz 0.0618 H 37 Eigenvector sigma_zz -0.0524 0.2120 0.9759 H 37 Anisotropy: 0.0457 J-coupling Diamagnetic 0.0155 0.0010 -0.0002 0.0080 -0.0425 -0.0015 0.0128 0.0010 -0.0420 H 37 Isotropic: -0.0230 10^19kg m^-2 s^-2 A^-2 H 37 Eigenvalue sigma_xx 0.0165 H 37 Eigenvector sigma_xx -0.9915 -0.0754 -0.1063 H 37 Eigenvalue sigma_yy -0.0420 H 37 Eigenvector sigma_yy -0.0307 -0.6574 0.7529 H 37 Eigenvalue sigma_zz -0.0434 H 37 Eigenvector sigma_zz -0.1267 0.7498 0.6494 H 37 Anisotropy: -0.0307 J-coupling Total ************************************ ************************************ ************************************ H 37 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 37 Eigenvalue sigma_xx ************ H 37 Eigenvector sigma_xx -0.9741 -0.0168 0.2253 H 37 Eigenvalue sigma_yy ************ H 37 Eigenvector sigma_yy -0.1253 -0.7898 -0.6004 H 37 Eigenvalue sigma_zz ************ H 37 Eigenvector sigma_zz -0.1880 0.6131 -0.7673 H 37 Anisotropy: ************ ============ Atom: H 38 ============ H 38 Coordinates -12.380 3.265 3.019 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 38 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 38 Eigenvalue sigma_xx ************ H 38 Eigenvector sigma_xx 0.8432 0.5321 0.0768 H 38 Eigenvalue sigma_yy ************ H 38 Eigenvector sigma_yy -0.5167 0.7628 0.3888 H 38 Eigenvalue sigma_zz ************ H 38 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 H 38 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 38 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 38 Eigenvalue sigma_xx ************ H 38 Eigenvector sigma_xx 0.8752 0.4837 -0.0046 H 38 Eigenvalue sigma_yy ************ H 38 Eigenvector sigma_yy -0.4443 0.8076 0.3879 H 38 Eigenvalue sigma_zz ************ H 38 Eigenvector sigma_zz 0.1913 -0.3375 0.9217 H 38 Anisotropy: ************ J-coupling Paramagnetic -0.0081 -0.0133 0.0027 -0.0037 0.0398 0.0068 -0.0270 -0.0025 0.0793 H 38 Isotropic: 0.0370 10^19kg m^-2 s^-2 A^-2 H 38 Eigenvalue sigma_xx -0.0111 H 38 Eigenvector sigma_xx -0.9790 -0.1586 -0.1282 H 38 Eigenvalue sigma_yy 0.0409 H 38 Eigenvector sigma_yy -0.1461 0.9840 -0.1018 H 38 Eigenvalue sigma_zz 0.0813 H 38 Eigenvector sigma_zz -0.1423 0.0810 0.9865 H 38 Anisotropy: 0.0664 J-coupling Diamagnetic 0.0045 0.0055 0.0053 0.0025 -0.0464 0.0011 0.0301 0.0015 -0.0706 H 38 Isotropic: -0.0375 10^19kg m^-2 s^-2 A^-2 H 38 Eigenvalue sigma_xx 0.0088 H 38 Eigenvector sigma_xx -0.9728 -0.0760 -0.2187 H 38 Eigenvalue sigma_yy -0.0467 H 38 Eigenvector sigma_yy 0.0773 -0.9970 0.0024 H 38 Eigenvalue sigma_zz -0.0745 H 38 Eigenvector sigma_zz 0.2182 0.0146 -0.9758 H 38 Anisotropy: -0.0556 J-coupling Total ************************************ ************************************ ************************************ H 38 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 38 Eigenvalue sigma_xx ************ H 38 Eigenvector sigma_xx 0.8752 0.4837 -0.0046 H 38 Eigenvalue sigma_yy ************ H 38 Eigenvector sigma_yy -0.4443 0.8076 0.3879 H 38 Eigenvalue sigma_zz ************ H 38 Eigenvector sigma_zz 0.1913 -0.3375 0.9217 H 38 Anisotropy: ************ ============ Atom: H 39 ============ H 39 Coordinates -12.627 5.141 4.594 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 39 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 39 Eigenvalue sigma_xx ************ H 39 Eigenvector sigma_xx 0.8429 0.5326 0.0770 H 39 Eigenvalue sigma_yy ************ H 39 Eigenvector sigma_yy -0.5172 0.7624 0.3888 H 39 Eigenvalue sigma_zz ************ H 39 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 39 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 39 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 39 Eigenvalue sigma_xx ************ H 39 Eigenvector sigma_xx 0.4682 0.8820 0.0538 H 39 Eigenvalue sigma_yy ************ H 39 Eigenvector sigma_yy -0.8340 0.4209 0.3567 H 39 Eigenvalue sigma_zz ************ H 39 Eigenvector sigma_zz 0.2920 -0.2119 0.9326 H 39 Anisotropy: ************ J-coupling Paramagnetic 0.0186 -0.0054 -0.0026 0.0049 0.0461 0.0047 -0.0187 0.0016 0.0638 H 39 Isotropic: 0.0428 10^19kg m^-2 s^-2 A^-2 H 39 Eigenvalue sigma_xx 0.0162 H 39 Eigenvector sigma_xx -0.9755 0.0153 -0.2194 H 39 Eigenvalue sigma_yy 0.0456 H 39 Eigenvector sigma_yy 0.0478 0.9884 -0.1438 H 39 Eigenvalue sigma_zz 0.0667 H 39 Eigenvector sigma_zz -0.2147 0.1508 0.9650 H 39 Anisotropy: 0.0358 J-coupling Diamagnetic -0.0187 -0.0005 0.0074 -0.0078 -0.0442 0.0007 0.0187 -0.0012 -0.0545 H 39 Isotropic: -0.0391 10^19kg m^-2 s^-2 A^-2 H 39 Eigenvalue sigma_xx -0.0139 H 39 Eigenvector sigma_xx -0.9435 0.1315 -0.3042 H 39 Eigenvalue sigma_yy -0.0446 H 39 Eigenvector sigma_yy 0.1017 0.9885 0.1116 H 39 Eigenvalue sigma_zz -0.0588 H 39 Eigenvector sigma_zz -0.3154 -0.0744 0.9460 H 39 Anisotropy: -0.0295 J-coupling Total ************************************ ************************************ ************************************ H 39 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 39 Eigenvalue sigma_xx ************ H 39 Eigenvector sigma_xx 0.4365 0.8962 0.0793 H 39 Eigenvalue sigma_yy ************ H 39 Eigenvector sigma_yy -0.8534 0.3846 0.3518 H 39 Eigenvalue sigma_zz ************ H 39 Eigenvector sigma_zz 0.2848 -0.2212 0.9327 H 39 Anisotropy: ************ ============ Atom: H 40 ============ H 40 Coordinates -11.613 5.006 6.834 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 40 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 40 Eigenvalue sigma_xx ************ H 40 Eigenvector sigma_xx 0.8425 0.5331 0.0772 H 40 Eigenvalue sigma_yy ************ H 40 Eigenvector sigma_yy -0.5178 0.7620 0.3888 H 40 Eigenvalue sigma_zz ************ H 40 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 40 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 40 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 40 Eigenvalue sigma_xx ************ H 40 Eigenvector sigma_xx 0.4802 0.6261 0.6143 H 40 Eigenvalue sigma_yy ************ H 40 Eigenvector sigma_yy 0.8562 -0.4869 -0.1729 H 40 Eigenvalue sigma_zz ************ H 40 Eigenvector sigma_zz -0.1908 -0.6090 0.7699 H 40 Anisotropy: ************ J-coupling Paramagnetic 0.0566 -0.0034 0.0013 0.0030 0.0661 -0.0012 0.0049 0.0022 0.0348 H 40 Isotropic: 0.0525 10^19kg m^-2 s^-2 A^-2 H 40 Eigenvalue sigma_xx 0.0344 H 40 Eigenvector sigma_xx -0.1392 -0.0167 0.9901 H 40 Eigenvalue sigma_yy 0.0570 H 40 Eigenvector sigma_yy 0.9902 0.0118 0.1394 H 40 Eigenvalue sigma_zz 0.0661 H 40 Eigenvector sigma_zz -0.0140 0.9998 0.0149 H 40 Anisotropy: 0.0204 J-coupling Diamagnetic -0.0458 0.0005 0.0010 -0.0048 -0.0513 0.0032 -0.0055 0.0010 -0.0289 H 40 Isotropic: -0.0420 10^19kg m^-2 s^-2 A^-2 H 40 Eigenvalue sigma_xx -0.0284 H 40 Eigenvector sigma_xx -0.1404 0.1032 0.9847 H 40 Eigenvalue sigma_yy -0.0455 H 40 Eigenvector sigma_yy -0.9434 0.2878 -0.1647 H 40 Eigenvalue sigma_zz -0.0521 H 40 Eigenvector sigma_zz -0.3004 -0.9521 0.0569 H 40 Anisotropy: -0.0151 J-coupling Total ************************************ ************************************ ************************************ H 40 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 40 Eigenvalue sigma_xx ************ H 40 Eigenvector sigma_xx 0.8611 -0.4810 -0.1649 H 40 Eigenvalue sigma_yy ************ H 40 Eigenvector sigma_yy 0.4690 0.6260 0.6231 H 40 Eigenvalue sigma_zz ************ H 40 Eigenvector sigma_zz -0.1965 -0.6138 0.7646 H 40 Anisotropy: ************ ============ Atom: H 41 ============ H 41 Coordinates -7.949 1.036 7.252 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 41 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 41 Eigenvalue sigma_xx ************ H 41 Eigenvector sigma_xx 0.8428 0.5327 0.0771 H 41 Eigenvalue sigma_yy ************ H 41 Eigenvector sigma_yy -0.5174 0.7623 0.3888 H 41 Eigenvalue sigma_zz ************ H 41 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 41 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 41 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 41 Eigenvalue sigma_xx ************ H 41 Eigenvector sigma_xx -0.9651 -0.1102 0.2377 H 41 Eigenvalue sigma_yy ************ H 41 Eigenvector sigma_yy 0.1474 -0.9784 0.1450 H 41 Eigenvalue sigma_zz ************ H 41 Eigenvector sigma_zz -0.2166 -0.1750 -0.9604 H 41 Anisotropy: ************ J-coupling Paramagnetic 0.0305 0.0043 0.0359 -0.0051 0.0692 0.0092 0.0547 -0.0005 0.0136 H 41 Isotropic: 0.0378 10^19kg m^-2 s^-2 A^-2 H 41 Eigenvalue sigma_xx -0.0241 H 41 Eigenvector sigma_xx -0.6380 -0.0382 0.7691 H 41 Eigenvalue sigma_yy 0.0662 H 41 Eigenvector sigma_yy 0.6246 -0.6099 0.4878 H 41 Eigenvalue sigma_zz 0.0713 H 41 Eigenvector sigma_zz 0.4504 0.7915 0.4130 H 41 Anisotropy: 0.0502 J-coupling Diamagnetic -0.0246 -0.0037 -0.0308 0.0075 -0.0484 -0.0085 -0.0348 0.0010 -0.0018 H 41 Isotropic: -0.0249 10^19kg m^-2 s^-2 A^-2 H 41 Eigenvalue sigma_xx 0.0218 H 41 Eigenvector sigma_xx -0.5785 -0.0589 0.8135 H 41 Eigenvalue sigma_yy -0.0476 H 41 Eigenvector sigma_yy 0.7143 -0.5182 0.4704 H 41 Eigenvalue sigma_zz -0.0490 H 41 Eigenvector sigma_zz 0.3939 0.8532 0.3418 H 41 Anisotropy: -0.0361 J-coupling Total ************************************ ************************************ ************************************ H 41 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 41 Eigenvalue sigma_xx ************ H 41 Eigenvector sigma_xx 0.9570 0.1521 -0.2471 H 41 Eigenvalue sigma_yy ************ H 41 Eigenvector sigma_yy 0.2422 -0.8877 0.3915 H 41 Eigenvalue sigma_zz ************ H 41 Eigenvector sigma_zz 0.1598 0.4345 0.8864 H 41 Anisotropy: ************ ============ Atom: H 42 ============ H 42 Coordinates -5.645 1.222 6.448 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 42 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 42 Eigenvalue sigma_xx ************ H 42 Eigenvector sigma_xx 0.8427 0.5328 0.0771 H 42 Eigenvalue sigma_yy ************ H 42 Eigenvector sigma_yy -0.5175 0.7622 0.3888 H 42 Eigenvalue sigma_zz ************ H 42 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 42 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 42 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 42 Eigenvalue sigma_xx ************ H 42 Eigenvector sigma_xx 0.9680 0.2262 -0.1084 H 42 Eigenvalue sigma_yy ************ H 42 Eigenvector sigma_yy -0.1887 0.9414 0.2796 H 42 Eigenvalue sigma_zz ************ H 42 Eigenvector sigma_zz 0.1653 -0.2502 0.9540 H 42 Anisotropy: ************ J-coupling Paramagnetic 0.0053 0.0094 0.0272 0.0042 0.0329 0.0008 0.0852 -0.0207 -0.0112 H 42 Isotropic: 0.0090 10^19kg m^-2 s^-2 A^-2 H 42 Eigenvalue sigma_xx 0.0344 H 42 Eigenvector sigma_xx -0.1343 -0.9896 0.0509 H 42 Eigenvalue sigma_yy 0.0539 H 42 Eigenvector sigma_yy 0.7504 -0.0680 0.6575 H 42 Eigenvalue sigma_zz -0.0613 H 42 Eigenvector sigma_zz -0.6472 0.1265 0.7517 H 42 Anisotropy: -0.1054 J-coupling Diamagnetic -0.0097 -0.0047 -0.0266 0.0030 -0.0182 -0.0049 -0.0399 0.0081 0.0256 H 42 Isotropic: -0.0008 10^19kg m^-2 s^-2 A^-2 H 42 Eigenvalue sigma_xx -0.0183 H 42 Eigenvector sigma_xx 0.0233 0.9995 -0.0198 H 42 Eigenvalue sigma_yy -0.0297 H 42 Eigenvector sigma_yy -0.8566 0.0097 -0.5159 H 42 Eigenvalue sigma_zz 0.0456 H 42 Eigenvector sigma_zz -0.5154 0.0290 0.8564 H 42 Anisotropy: 0.0696 J-coupling Total ************************************ ************************************ ************************************ H 42 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 42 Eigenvalue sigma_xx ************ H 42 Eigenvector sigma_xx 0.9664 0.2337 -0.1065 H 42 Eigenvalue sigma_yy ************ H 42 Eigenvector sigma_yy -0.1968 0.9404 0.2774 H 42 Eigenvalue sigma_zz ************ H 42 Eigenvector sigma_zz 0.1650 -0.2471 0.9548 H 42 Anisotropy: ************ ============ Atom: H 43 ============ H 43 Coordinates -4.556 3.422 6.301 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 43 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 43 Eigenvalue sigma_xx ************ H 43 Eigenvector sigma_xx 0.8415 0.5346 0.0779 H 43 Eigenvalue sigma_yy ************ H 43 Eigenvector sigma_yy -0.5194 0.7610 0.3888 H 43 Eigenvalue sigma_zz ************ H 43 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 43 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 43 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 43 Eigenvalue sigma_xx ************ H 43 Eigenvector sigma_xx 0.7540 0.6554 0.0449 H 43 Eigenvalue sigma_yy ************ H 43 Eigenvector sigma_yy -0.6360 0.7112 0.2993 H 43 Eigenvalue sigma_zz ************ H 43 Eigenvector sigma_zz 0.1642 -0.2542 0.9531 H 43 Anisotropy: ************ J-coupling Paramagnetic 0.0405 0.0046 0.0131 0.0106 0.0007 -0.0161 0.0682 -0.0249 0.0126 H 43 Isotropic: 0.0179 10^19kg m^-2 s^-2 A^-2 H 43 Eigenvalue sigma_xx 0.0145 H 43 Eigenvector sigma_xx 0.3959 0.8230 -0.4074 H 43 Eigenvalue sigma_yy -0.0307 H 43 Eigenvector sigma_yy -0.4546 0.5611 0.6918 H 43 Eigenvalue sigma_zz 0.0701 H 43 Eigenvector sigma_zz -0.7979 0.0887 -0.5962 H 43 Anisotropy: 0.0782 J-coupling Diamagnetic -0.0404 -0.0001 -0.0139 -0.0063 0.0008 0.0135 -0.0298 0.0097 0.0041 H 43 Isotropic: -0.0119 10^19kg m^-2 s^-2 A^-2 H 43 Eigenvalue sigma_xx -0.0065 H 43 Eigenvector sigma_xx 0.2241 0.8524 -0.4724 H 43 Eigenvalue sigma_yy 0.0203 H 43 Eigenvector sigma_yy -0.3128 0.5220 0.7935 H 43 Eigenvalue sigma_zz -0.0494 H 43 Eigenvector sigma_zz -0.9230 0.0301 -0.3836 H 43 Anisotropy: -0.0563 J-coupling Total ************************************ ************************************ ************************************ H 43 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 43 Eigenvalue sigma_xx ************ H 43 Eigenvector sigma_xx 0.7541 0.6553 0.0445 H 43 Eigenvalue sigma_yy ************ H 43 Eigenvector sigma_yy -0.6361 0.7118 0.2979 H 43 Eigenvalue sigma_zz ************ H 43 Eigenvector sigma_zz 0.1635 -0.2529 0.9536 H 43 Anisotropy: ************ ============ Atom: H 44 ============ H 44 Coordinates -5.776 5.462 7.017 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 44 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 44 Eigenvalue sigma_xx ************ H 44 Eigenvector sigma_xx 0.8428 0.5327 0.0771 H 44 Eigenvalue sigma_yy ************ H 44 Eigenvector sigma_yy -0.5174 0.7623 0.3888 H 44 Eigenvalue sigma_zz ************ H 44 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 44 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 44 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 44 Eigenvalue sigma_xx ************ H 44 Eigenvector sigma_xx 0.7640 0.6373 0.1010 H 44 Eigenvalue sigma_yy ************ H 44 Eigenvector sigma_yy -0.0707 0.2383 -0.9686 H 44 Eigenvalue sigma_zz ************ H 44 Eigenvector sigma_zz -0.6413 0.7329 0.2271 H 44 Anisotropy: ************ J-coupling Paramagnetic 0.0487 0.0032 0.0203 0.0008 0.0360 -0.0073 0.0621 -0.0009 0.0252 H 44 Isotropic: 0.0366 10^19kg m^-2 s^-2 A^-2 H 44 Eigenvalue sigma_xx -0.0064 H 44 Eigenvector sigma_xx -0.5984 0.1049 0.7943 H 44 Eigenvalue sigma_yy 0.0365 H 44 Eigenvector sigma_yy -0.0798 -0.9943 0.0712 H 44 Eigenvalue sigma_zz 0.0798 H 44 Eigenvector sigma_zz 0.7972 -0.0208 0.6034 H 44 Anisotropy: 0.0648 J-coupling Diamagnetic -0.0455 -0.0011 -0.0194 -0.0041 -0.0237 0.0064 -0.0341 -0.0020 -0.0089 H 44 Isotropic: -0.0260 10^19kg m^-2 s^-2 A^-2 H 44 Eigenvalue sigma_xx 0.0055 H 44 Eigenvector sigma_xx -0.4655 0.1078 0.8784 H 44 Eigenvalue sigma_yy -0.0240 H 44 Eigenvector sigma_yy 0.0184 0.9935 -0.1121 H 44 Eigenvalue sigma_zz -0.0596 H 44 Eigenvector sigma_zz -0.8848 -0.0360 -0.4645 H 44 Anisotropy: -0.0504 J-coupling Total ************************************ ************************************ ************************************ H 44 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 44 Eigenvalue sigma_xx ************ H 44 Eigenvector sigma_xx 0.7700 0.6348 0.0642 H 44 Eigenvalue sigma_yy ************ H 44 Eigenvector sigma_yy -0.1537 0.2822 -0.9470 H 44 Eigenvalue sigma_zz ************ H 44 Eigenvector sigma_zz -0.6192 0.7193 0.3149 H 44 Anisotropy: ************ ============ Atom: H 45 ============ H 45 Coordinates -8.080 5.268 7.859 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 45 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 45 Eigenvalue sigma_xx ************ H 45 Eigenvector sigma_xx 0.8427 0.5329 0.0771 H 45 Eigenvalue sigma_yy ************ H 45 Eigenvector sigma_yy -0.5176 0.7622 0.3888 H 45 Eigenvalue sigma_zz ************ H 45 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 45 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 45 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 45 Eigenvalue sigma_xx ************ H 45 Eigenvector sigma_xx -0.9609 -0.2098 -0.1806 H 45 Eigenvalue sigma_yy ************ H 45 Eigenvector sigma_yy -0.1653 -0.0885 0.9823 H 45 Eigenvalue sigma_zz ************ H 45 Eigenvector sigma_zz 0.2221 -0.9737 -0.0503 H 45 Anisotropy: ************ J-coupling Paramagnetic 0.0662 0.0000 0.0327 0.0056 0.0672 -0.0093 0.0486 0.0004 0.0309 H 45 Isotropic: 0.0548 10^19kg m^-2 s^-2 A^-2 H 45 Eigenvalue sigma_xx 0.0038 H 45 Eigenvector sigma_xx -0.5466 0.0821 0.8334 H 45 Eigenvalue sigma_yy 0.0677 H 45 Eigenvector sigma_yy -0.0484 -0.9966 0.0665 H 45 Eigenvalue sigma_zz 0.0929 H 45 Eigenvector sigma_zz 0.8360 -0.0040 0.5487 H 45 Anisotropy: 0.0571 J-coupling Diamagnetic -0.0546 -0.0006 -0.0265 -0.0062 -0.0493 0.0083 -0.0350 0.0016 -0.0200 H 45 Isotropic: -0.0413 10^19kg m^-2 s^-2 A^-2 H 45 Eigenvalue sigma_xx -0.0013 H 45 Eigenvector sigma_xx -0.5010 0.1234 0.8566 H 45 Eigenvalue sigma_yy -0.0500 H 45 Eigenvector sigma_yy -0.0448 -0.9921 0.1168 H 45 Eigenvalue sigma_zz -0.0726 H 45 Eigenvector sigma_zz 0.8643 0.0201 0.5026 H 45 Anisotropy: -0.0469 J-coupling Total ************************************ ************************************ ************************************ H 45 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 45 Eigenvalue sigma_xx ************ H 45 Eigenvector sigma_xx -0.9606 -0.2098 -0.1824 H 45 Eigenvalue sigma_yy ************ H 45 Eigenvector sigma_yy -0.1654 -0.0959 0.9815 H 45 Eigenvalue sigma_zz ************ H 45 Eigenvector sigma_zz 0.2235 -0.9730 -0.0574 H 45 Anisotropy: ************ ============ Atom: H 46 ============ H 46 Coordinates -15.312 5.860 9.691 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 46 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 46 Eigenvalue sigma_xx ************ H 46 Eigenvector sigma_xx 0.8408 0.5356 0.0783 H 46 Eigenvalue sigma_yy ************ H 46 Eigenvector sigma_yy -0.5205 0.7602 0.3888 H 46 Eigenvalue sigma_zz ************ H 46 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 46 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 46 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 46 Eigenvalue sigma_xx ************ H 46 Eigenvector sigma_xx 0.9233 0.3839 -0.0114 H 46 Eigenvalue sigma_yy ************ H 46 Eigenvector sigma_yy -0.2066 0.4716 -0.8572 H 46 Eigenvalue sigma_zz ************ H 46 Eigenvector sigma_zz -0.3237 0.7939 0.5148 H 46 Anisotropy: ************ J-coupling Paramagnetic 0.0754 -0.0047 -0.0435 -0.0108 0.0684 -0.0083 -0.0421 0.0084 0.0232 H 46 Isotropic: 0.0557 10^19kg m^-2 s^-2 A^-2 H 46 Eigenvalue sigma_xx -0.0010 H 46 Eigenvector sigma_xx 0.4920 0.0538 0.8689 H 46 Eigenvalue sigma_yy 0.0672 H 46 Eigenvector sigma_yy -0.1533 -0.9771 0.1473 H 46 Eigenvalue sigma_zz 0.1009 H 46 Eigenvector sigma_zz 0.8570 -0.2057 -0.4725 H 46 Anisotropy: 0.0678 J-coupling Diamagnetic -0.0568 0.0057 0.0332 0.0043 -0.0435 0.0071 0.0223 -0.0011 -0.0185 H 46 Isotropic: -0.0396 10^19kg m^-2 s^-2 A^-2 H 46 Eigenvalue sigma_xx -0.0033 H 46 Eigenvector sigma_xx 0.4664 0.1227 0.8760 H 46 Eigenvalue sigma_yy -0.0438 H 46 Eigenvector sigma_yy 0.0402 0.9864 -0.1596 H 46 Eigenvalue sigma_zz -0.0717 H 46 Eigenvector sigma_zz -0.8837 0.1096 0.4551 H 46 Anisotropy: -0.0481 J-coupling Total ************************************ ************************************ ************************************ H 46 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 46 Eigenvalue sigma_xx ************ H 46 Eigenvector sigma_xx 0.9231 0.3843 -0.0113 H 46 Eigenvalue sigma_yy ************ H 46 Eigenvector sigma_yy -0.2042 0.4653 -0.8613 H 46 Eigenvalue sigma_zz ************ H 46 Eigenvector sigma_zz -0.3257 0.7974 0.5080 H 46 Anisotropy: ************ ============ Atom: H 47 ============ H 47 Coordinates -16.581 7.096 8.038 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 47 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 47 Eigenvalue sigma_xx ************ H 47 Eigenvector sigma_xx 0.8411 0.5352 0.0782 H 47 Eigenvalue sigma_yy ************ H 47 Eigenvector sigma_yy -0.5201 0.7605 0.3888 H 47 Eigenvalue sigma_zz ************ H 47 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 47 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 47 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 47 Eigenvalue sigma_xx ************ H 47 Eigenvector sigma_xx -0.9816 -0.1754 -0.0759 H 47 Eigenvalue sigma_yy ************ H 47 Eigenvector sigma_yy -0.0448 -0.1752 0.9835 H 47 Eigenvalue sigma_zz ************ H 47 Eigenvector sigma_zz -0.1858 0.9688 0.1642 H 47 Anisotropy: ************ J-coupling Paramagnetic 0.0615 -0.0051 -0.0263 -0.0064 0.0589 0.0051 -0.0287 0.0096 -0.0018 H 47 Isotropic: 0.0395 10^19kg m^-2 s^-2 A^-2 H 47 Eigenvalue sigma_xx -0.0124 H 47 Eigenvector sigma_xx 0.3430 -0.0683 0.9368 H 47 Eigenvalue sigma_yy 0.0554 H 47 Eigenvector sigma_yy -0.4308 -0.8977 0.0923 H 47 Eigenvalue sigma_zz 0.0757 H 47 Eigenvector sigma_zz 0.8347 -0.4353 -0.3374 H 47 Anisotropy: 0.0542 J-coupling Diamagnetic -0.0554 0.0021 0.0212 -0.0016 -0.0487 -0.0045 0.0262 -0.0054 -0.0041 H 47 Isotropic: -0.0361 10^19kg m^-2 s^-2 A^-2 H 47 Eigenvalue sigma_xx 0.0055 H 47 Eigenvector sigma_xx 0.3605 -0.0834 0.9290 H 47 Eigenvalue sigma_yy -0.0488 H 47 Eigenvector sigma_yy -0.1500 -0.9882 -0.0305 H 47 Eigenvalue sigma_zz -0.0650 H 47 Eigenvector sigma_zz 0.9206 -0.1284 -0.3687 H 47 Anisotropy: -0.0434 J-coupling Total ************************************ ************************************ ************************************ H 47 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 47 Eigenvalue sigma_xx ************ H 47 Eigenvector sigma_xx -0.8943 -0.0874 -0.4389 H 47 Eigenvalue sigma_yy ************ H 47 Eigenvector sigma_yy -0.3669 -0.4185 0.8308 H 47 Eigenvalue sigma_zz ************ H 47 Eigenvector sigma_zz -0.2563 0.9040 0.3422 H 47 Anisotropy: ************ ============ Atom: H 48 ============ H 48 Coordinates -15.406 8.438 6.315 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 48 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 48 Eigenvalue sigma_xx ************ H 48 Eigenvector sigma_xx 0.8430 0.5324 0.0769 H 48 Eigenvalue sigma_yy ************ H 48 Eigenvector sigma_yy -0.5170 0.7626 0.3888 H 48 Eigenvalue sigma_zz ************ H 48 Eigenvector sigma_zz 0.1484 -0.3675 0.9181 H 48 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 48 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 48 Eigenvalue sigma_xx ************ H 48 Eigenvector sigma_xx 0.6808 0.7234 -0.1147 H 48 Eigenvalue sigma_yy ************ H 48 Eigenvector sigma_yy -0.3050 0.1376 -0.9423 H 48 Eigenvalue sigma_zz ************ H 48 Eigenvector sigma_zz -0.6659 0.6765 0.3144 H 48 Anisotropy: ************ J-coupling Paramagnetic 0.0130 -0.0025 -0.0319 -0.0086 0.0309 0.0030 -0.0356 0.0096 -0.0181 H 48 Isotropic: 0.0086 10^19kg m^-2 s^-2 A^-2 H 48 Eigenvalue sigma_xx 0.0245 H 48 Eigenvector sigma_xx -0.5416 -0.7800 0.3135 H 48 Eigenvalue sigma_yy -0.0398 H 48 Eigenvector sigma_yy 0.5359 -0.0331 0.8436 H 48 Eigenvalue sigma_zz 0.0411 H 48 Eigenvector sigma_zz 0.6477 -0.6249 -0.4359 H 48 Anisotropy: 0.0488 J-coupling Diamagnetic -0.0190 -0.0051 0.0323 -0.0021 -0.0357 -0.0003 0.0338 -0.0058 0.0018 H 48 Isotropic: -0.0176 10^19kg m^-2 s^-2 A^-2 H 48 Eigenvalue sigma_xx 0.0264 H 48 Eigenvector sigma_xx 0.5910 -0.0741 0.8032 H 48 Eigenvalue sigma_yy -0.0359 H 48 Eigenvector sigma_yy 0.0706 -0.9872 -0.1430 H 48 Eigenvalue sigma_zz -0.0434 H 48 Eigenvector sigma_zz 0.8035 0.1413 -0.5782 H 48 Anisotropy: -0.0386 J-coupling Total ************************************ ************************************ ************************************ H 48 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 48 Eigenvalue sigma_xx ************ H 48 Eigenvector sigma_xx 0.7041 0.7086 -0.0459 H 48 Eigenvalue sigma_yy ************ H 48 Eigenvector sigma_yy -0.2571 0.1942 -0.9467 H 48 Eigenvalue sigma_zz ************ H 48 Eigenvector sigma_zz -0.6619 0.6784 0.3189 H 48 Anisotropy: ************ ============ Atom: H 49 ============ H 49 Coordinates -12.950 8.530 6.339 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 49 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 49 Eigenvalue sigma_xx ************ H 49 Eigenvector sigma_xx 0.8427 0.5328 0.0771 H 49 Eigenvalue sigma_yy ************ H 49 Eigenvector sigma_yy -0.5175 0.7622 0.3888 H 49 Eigenvalue sigma_zz ************ H 49 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 49 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 49 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 49 Eigenvalue sigma_xx ************ H 49 Eigenvector sigma_xx 0.1265 -0.3271 0.9365 H 49 Eigenvalue sigma_yy ************ H 49 Eigenvector sigma_yy 0.3716 0.8909 0.2610 H 49 Eigenvalue sigma_zz ************ H 49 Eigenvector sigma_zz -0.9197 0.3150 0.2342 H 49 Anisotropy: ************ J-coupling Paramagnetic 0.0247 -0.0026 -0.0138 0.0005 0.0588 0.0010 -0.0250 0.0052 0.0141 H 49 Isotropic: 0.0325 10^19kg m^-2 s^-2 A^-2 H 49 Eigenvalue sigma_xx -0.0008 H 49 Eigenvector sigma_xx 0.6046 -0.0302 0.7960 H 49 Eigenvalue sigma_yy 0.0391 H 49 Eigenvector sigma_yy -0.7915 -0.1354 0.5960 H 49 Eigenvalue sigma_zz 0.0592 H 49 Eigenvector sigma_zz 0.0897 -0.9903 -0.1058 H 49 Anisotropy: 0.0400 J-coupling Diamagnetic -0.0212 -0.0023 0.0155 -0.0050 -0.0493 0.0011 0.0206 -0.0013 -0.0164 H 49 Isotropic: -0.0289 10^19kg m^-2 s^-2 A^-2 H 49 Eigenvalue sigma_xx -0.0004 H 49 Eigenvector sigma_xx 0.6611 -0.0512 0.7486 H 49 Eigenvalue sigma_yy -0.0364 H 49 Eigenvector sigma_yy -0.7269 0.2035 0.6559 H 49 Eigenvalue sigma_zz -0.0500 H 49 Eigenvector sigma_zz -0.1859 -0.9777 0.0973 H 49 Anisotropy: -0.0316 J-coupling Total ************************************ ************************************ ************************************ H 49 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 49 Eigenvalue sigma_xx ************ H 49 Eigenvector sigma_xx 0.1354 -0.3228 0.9367 H 49 Eigenvalue sigma_yy ************ H 49 Eigenvector sigma_yy -0.3849 -0.8883 -0.2505 H 49 Eigenvalue sigma_zz ************ H 49 Eigenvector sigma_zz -0.9130 0.3266 0.2445 H 49 Anisotropy: ************ ============ Atom: H 50 ============ H 50 Coordinates -11.663 7.319 8.044 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 50 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 50 Eigenvalue sigma_xx ************ H 50 Eigenvector sigma_xx 0.8428 0.5327 0.0770 H 50 Eigenvalue sigma_yy ************ H 50 Eigenvector sigma_yy -0.5174 0.7623 0.3888 H 50 Eigenvalue sigma_zz ************ H 50 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 50 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 50 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 50 Eigenvalue sigma_xx ************ H 50 Eigenvector sigma_xx -0.6280 0.5565 -0.5440 H 50 Eigenvalue sigma_yy ************ H 50 Eigenvector sigma_yy 0.2751 0.8127 0.5137 H 50 Eigenvalue sigma_zz ************ H 50 Eigenvector sigma_zz 0.7280 0.1730 -0.6634 H 50 Anisotropy: ************ J-coupling Paramagnetic 0.0635 -0.0011 -0.0022 -0.0035 0.0661 -0.0007 -0.0012 0.0021 -0.0036 H 50 Isotropic: 0.0420 10^19kg m^-2 s^-2 A^-2 H 50 Eigenvalue sigma_xx -0.0037 H 50 Eigenvector sigma_xx 0.0246 -0.0089 0.9997 H 50 Eigenvalue sigma_yy 0.0622 H 50 Eigenvector sigma_yy -0.8593 -0.5112 0.0165 H 50 Eigenvalue sigma_zz 0.0675 H 50 Eigenvector sigma_zz 0.5109 -0.8594 -0.0202 H 50 Anisotropy: 0.0382 J-coupling Diamagnetic -0.0468 -0.0012 0.0045 -0.0002 -0.0464 -0.0001 -0.0051 0.0039 0.0008 H 50 Isotropic: -0.0308 10^19kg m^-2 s^-2 A^-2 H 50 Eigenvalue sigma_xx 0.0009 H 50 Eigenvector sigma_xx -0.0072 0.0405 0.9992 H 50 Eigenvalue sigma_yy -0.0459 H 50 Eigenvector sigma_yy -0.5960 0.8021 -0.0368 H 50 Eigenvalue sigma_zz -0.0474 H 50 Eigenvector sigma_zz -0.8029 -0.5958 0.0184 H 50 Anisotropy: -0.0248 J-coupling Total ************************************ ************************************ ************************************ H 50 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 50 Eigenvalue sigma_xx ************ H 50 Eigenvector sigma_xx 0.3873 -0.6970 0.6035 H 50 Eigenvalue sigma_yy ************ H 50 Eigenvector sigma_yy -0.3603 -0.7170 -0.5968 H 50 Eigenvalue sigma_zz ************ H 50 Eigenvector sigma_zz -0.8486 -0.0137 0.5288 H 50 Anisotropy: ************ ============ Atom: H 51 ============ H 51 Coordinates -14.223 5.504 12.616 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 51 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 51 Eigenvalue sigma_xx ************ H 51 Eigenvector sigma_xx 0.8424 0.5333 0.0773 H 51 Eigenvalue sigma_yy ************ H 51 Eigenvector sigma_yy -0.5180 0.7619 0.3888 H 51 Eigenvalue sigma_zz ************ H 51 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 51 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 51 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 51 Eigenvalue sigma_xx ************ H 51 Eigenvector sigma_xx -0.7220 -0.5597 -0.4068 H 51 Eigenvalue sigma_yy ************ H 51 Eigenvector sigma_yy -0.2113 0.7382 -0.6407 H 51 Eigenvalue sigma_zz ************ H 51 Eigenvector sigma_zz 0.6589 -0.3766 -0.6512 H 51 Anisotropy: ************ J-coupling Paramagnetic 0.0654 -0.0025 -0.0417 -0.0132 -0.0006 -0.0021 -0.0688 0.0057 0.0243 H 51 Isotropic: 0.0297 10^19kg m^-2 s^-2 A^-2 H 51 Eigenvalue sigma_xx -0.0005 H 51 Eigenvector sigma_xx -0.0643 0.9746 -0.2147 H 51 Eigenvalue sigma_yy -0.0148 H 51 Eigenvector sigma_yy -0.5688 -0.2125 -0.7946 H 51 Eigenvalue sigma_zz 0.1043 H 51 Eigenvector sigma_zz -0.8200 0.0710 0.5680 H 51 Anisotropy: 0.1120 J-coupling Diamagnetic -0.0317 0.0086 0.0259 -0.0015 0.0304 0.0009 0.0237 0.0036 -0.0058 H 51 Isotropic: -0.0024 10^19kg m^-2 s^-2 A^-2 H 51 Eigenvalue sigma_xx 0.0086 H 51 Eigenvector sigma_xx 0.5062 -0.1692 0.8457 H 51 Eigenvalue sigma_yy 0.0311 H 51 Eigenvector sigma_yy -0.1085 -0.9853 -0.1322 H 51 Eigenvalue sigma_zz -0.0467 H 51 Eigenvector sigma_zz 0.8556 -0.0248 -0.5171 H 51 Anisotropy: -0.0666 J-coupling Total ************************************ ************************************ ************************************ H 51 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 51 Eigenvalue sigma_xx ************ H 51 Eigenvector sigma_xx -0.7306 -0.5053 -0.4591 H 51 Eigenvalue sigma_yy ************ H 51 Eigenvector sigma_yy -0.0045 0.6760 -0.7369 H 51 Eigenvalue sigma_zz ************ H 51 Eigenvector sigma_zz 0.6827 -0.5364 -0.4962 H 51 Anisotropy: ************ ============ Atom: H 52 ============ H 52 Coordinates -15.884 3.815 13.316 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 52 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 52 Eigenvalue sigma_xx ************ H 52 Eigenvector sigma_xx 0.8426 0.5329 0.0772 H 52 Eigenvalue sigma_yy ************ H 52 Eigenvector sigma_yy -0.5176 0.7622 0.3888 H 52 Eigenvalue sigma_zz ************ H 52 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 52 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 52 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 52 Eigenvalue sigma_xx ************ H 52 Eigenvector sigma_xx 0.9300 0.3601 0.0735 H 52 Eigenvalue sigma_yy ************ H 52 Eigenvector sigma_yy -0.3528 0.8186 0.4533 H 52 Eigenvalue sigma_zz ************ H 52 Eigenvector sigma_zz 0.1030 -0.4475 0.8883 H 52 Anisotropy: ************ J-coupling Paramagnetic 0.0538 0.0344 -0.0635 0.0174 0.0389 0.0344 -0.0793 0.0194 0.0948 H 52 Isotropic: 0.0625 10^19kg m^-2 s^-2 A^-2 H 52 Eigenvalue sigma_xx -0.0223 H 52 Eigenvector sigma_xx -0.6726 0.5173 -0.5291 H 52 Eigenvalue sigma_yy 0.0609 H 52 Eigenvector sigma_yy 0.4477 0.8538 0.2657 H 52 Eigenvalue sigma_zz 0.1489 H 52 Eigenvector sigma_zz -0.5892 0.0581 0.8059 H 52 Anisotropy: 0.1296 J-coupling Diamagnetic -0.0249 -0.0171 0.0365 -0.0149 0.0042 -0.0121 0.0330 -0.0032 -0.0442 H 52 Isotropic: -0.0216 10^19kg m^-2 s^-2 A^-2 H 52 Eigenvalue sigma_xx -0.0144 H 52 Eigenvector sigma_xx -0.5594 -0.6758 -0.4799 H 52 Eigenvalue sigma_yy 0.0204 H 52 Eigenvector sigma_yy -0.5566 0.7353 -0.3866 H 52 Eigenvalue sigma_zz -0.0707 H 52 Eigenvector sigma_zz -0.6142 -0.0509 0.7875 H 52 Anisotropy: -0.0737 J-coupling Total ************************************ ************************************ ************************************ H 52 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 52 Eigenvalue sigma_xx ************ H 52 Eigenvector sigma_xx 0.9236 0.3737 0.0852 H 52 Eigenvalue sigma_yy ************ H 52 Eigenvector sigma_yy -0.3696 0.8091 0.4570 H 52 Eigenvalue sigma_zz ************ H 52 Eigenvector sigma_zz 0.1018 -0.4536 0.8854 H 52 Anisotropy: ************ ============ Atom: H 53 ============ H 53 Coordinates -16.174 1.753 11.969 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 53 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 53 Eigenvalue sigma_xx ************ H 53 Eigenvector sigma_xx 0.8409 0.5356 0.0783 H 53 Eigenvalue sigma_yy ************ H 53 Eigenvector sigma_yy -0.5204 0.7603 0.3888 H 53 Eigenvalue sigma_zz ************ H 53 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 53 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 53 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 53 Eigenvalue sigma_xx ************ H 53 Eigenvector sigma_xx -0.9620 -0.1934 0.1929 H 53 Eigenvalue sigma_yy ************ H 53 Eigenvector sigma_yy -0.1659 0.9747 0.1501 H 53 Eigenvalue sigma_zz ************ H 53 Eigenvector sigma_zz 0.2170 -0.1124 0.9697 H 53 Anisotropy: ************ J-coupling Paramagnetic 0.0384 0.0328 -0.0737 0.0071 0.0941 0.0085 -0.0893 0.0355 0.0341 H 53 Isotropic: 0.0555 10^19kg m^-2 s^-2 A^-2 H 53 Eigenvalue sigma_xx -0.0513 H 53 Eigenvector sigma_xx -0.6827 0.1999 -0.7028 H 53 Eigenvalue sigma_yy 0.1001 H 53 Eigenvector sigma_yy -0.1798 -0.9782 -0.1036 H 53 Eigenvalue sigma_zz 0.1179 H 53 Eigenvector sigma_zz -0.7082 0.0557 0.7038 H 53 Anisotropy: 0.0935 J-coupling Diamagnetic -0.0101 -0.0176 0.0464 0.0007 -0.0376 0.0022 0.0412 -0.0137 -0.0073 H 53 Isotropic: -0.0184 10^19kg m^-2 s^-2 A^-2 H 53 Eigenvalue sigma_xx 0.0365 H 53 Eigenvector sigma_xx 0.6915 -0.1341 0.7098 H 53 Eigenvalue sigma_yy -0.0387 H 53 Eigenvector sigma_yy 0.0135 -0.9801 -0.1983 H 53 Eigenvalue sigma_zz -0.0528 H 53 Eigenvector sigma_zz 0.7223 0.1467 -0.6759 H 53 Anisotropy: -0.0517 J-coupling Total ************************************ ************************************ ************************************ H 53 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 53 Eigenvalue sigma_xx ************ H 53 Eigenvector sigma_xx -0.9729 -0.1237 0.1953 H 53 Eigenvalue sigma_yy ************ H 53 Eigenvector sigma_yy -0.0701 0.9629 0.2607 H 53 Eigenvalue sigma_zz ************ H 53 Eigenvector sigma_zz 0.2203 -0.2400 0.9454 H 53 Anisotropy: ************ ============ Atom: H 54 ============ H 54 Coordinates -14.780 1.348 10.007 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 54 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 54 Eigenvalue sigma_xx ************ H 54 Eigenvector sigma_xx 0.8432 0.5321 0.0768 H 54 Eigenvalue sigma_yy ************ H 54 Eigenvector sigma_yy -0.5167 0.7628 0.3888 H 54 Eigenvalue sigma_zz ************ H 54 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 H 54 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 54 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 54 Eigenvalue sigma_xx ************ H 54 Eigenvector sigma_xx 0.3212 0.8939 -0.3126 H 54 Eigenvalue sigma_yy ************ H 54 Eigenvector sigma_yy -0.8028 0.4321 0.4108 H 54 Eigenvalue sigma_zz ************ H 54 Eigenvector sigma_zz 0.5023 0.1190 0.8564 H 54 Anisotropy: ************ J-coupling Paramagnetic 0.0744 0.0060 -0.0412 -0.0012 0.0947 -0.0034 -0.0649 0.0320 -0.0174 H 54 Isotropic: 0.0506 10^19kg m^-2 s^-2 A^-2 H 54 Eigenvalue sigma_xx -0.0430 H 54 Eigenvector sigma_xx 0.4112 -0.1014 0.9059 H 54 Eigenvalue sigma_yy 0.0935 H 54 Eigenvector sigma_yy -0.5675 -0.8062 0.1674 H 54 Eigenvalue sigma_zz 0.1013 H 54 Eigenvector sigma_zz 0.7134 -0.5829 -0.3891 H 54 Anisotropy: 0.0761 J-coupling Diamagnetic -0.0461 -0.0028 0.0294 0.0024 -0.0551 0.0070 0.0326 -0.0131 0.0169 H 54 Isotropic: -0.0281 10^19kg m^-2 s^-2 A^-2 H 54 Eigenvalue sigma_xx 0.0297 H 54 Eigenvector sigma_xx 0.3785 -0.0343 0.9249 H 54 Eigenvalue sigma_yy -0.0549 H 54 Eigenvector sigma_yy -0.2411 -0.9685 0.0627 H 54 Eigenvalue sigma_zz -0.0590 H 54 Eigenvector sigma_zz 0.8936 -0.2468 -0.3749 H 54 Anisotropy: -0.0464 J-coupling Total ************************************ ************************************ ************************************ H 54 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 54 Eigenvalue sigma_xx ************ H 54 Eigenvector sigma_xx 0.3130 0.8947 -0.3187 H 54 Eigenvalue sigma_yy ************ H 54 Eigenvector sigma_yy -0.8042 0.4282 0.4123 H 54 Eigenvalue sigma_zz ************ H 54 Eigenvector sigma_zz 0.5053 0.1273 0.8535 H 54 Anisotropy: ************ ============ Atom: H 55 ============ H 55 Coordinates -13.127 3.045 9.303 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 55 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 55 Eigenvalue sigma_xx ************ H 55 Eigenvector sigma_xx 0.8409 0.5355 0.0783 H 55 Eigenvalue sigma_yy ************ H 55 Eigenvector sigma_yy -0.5204 0.7603 0.3888 H 55 Eigenvalue sigma_zz ************ H 55 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 55 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 55 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 55 Eigenvalue sigma_xx ************ H 55 Eigenvector sigma_xx -0.8530 0.4099 0.3230 H 55 Eigenvalue sigma_yy ************ H 55 Eigenvector sigma_yy 0.4669 0.8759 0.1217 H 55 Eigenvalue sigma_zz ************ H 55 Eigenvector sigma_zz 0.2330 -0.2546 0.9385 H 55 Anisotropy: ************ J-coupling Paramagnetic 0.0951 -0.0067 -0.0091 0.0003 0.0786 0.0039 -0.0327 0.0293 -0.0007 H 55 Isotropic: 0.0577 10^19kg m^-2 s^-2 A^-2 H 55 Eigenvalue sigma_xx -0.0079 H 55 Eigenvector sigma_xx 0.1904 -0.1780 0.9654 H 55 Eigenvalue sigma_yy 0.0793 H 55 Eigenvector sigma_yy -0.3327 -0.9369 -0.1071 H 55 Eigenvalue sigma_zz 0.1016 H 55 Eigenvector sigma_zz 0.9236 -0.3009 -0.2376 H 55 Anisotropy: 0.0658 J-coupling Diamagnetic -0.0677 0.0055 0.0070 0.0002 -0.0519 0.0003 0.0126 -0.0140 0.0004 H 55 Isotropic: -0.0397 10^19kg m^-2 s^-2 A^-2 H 55 Eigenvalue sigma_xx 0.0025 H 55 Eigenvector sigma_xx 0.1332 -0.1166 0.9842 H 55 Eigenvalue sigma_yy -0.0518 H 55 Eigenvector sigma_yy -0.2255 -0.9706 -0.0845 H 55 Eigenvalue sigma_zz -0.0699 H 55 Eigenvector sigma_zz 0.9651 -0.2107 -0.1555 H 55 Anisotropy: -0.0453 J-coupling Total ************************************ ************************************ ************************************ H 55 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 55 Eigenvalue sigma_xx ************ H 55 Eigenvector sigma_xx -0.8474 0.4202 0.3245 H 55 Eigenvalue sigma_yy ************ H 55 Eigenvector sigma_yy 0.4784 0.8695 0.1233 H 55 Eigenvalue sigma_zz ************ H 55 Eigenvector sigma_zz 0.2303 -0.2597 0.9378 H 55 Anisotropy: ************ ============ Atom: H 56 ============ H 56 Coordinates -13.796 8.196 10.979 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 56 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 56 Eigenvalue sigma_xx ************ H 56 Eigenvector sigma_xx 0.8601 0.5059 0.0655 H 56 Eigenvalue sigma_yy ************ H 56 Eigenvector sigma_yy -0.4889 0.7808 0.3891 H 56 Eigenvalue sigma_zz ************ H 56 Eigenvector sigma_zz 0.1457 -0.3667 0.9189 H 56 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 56 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 56 Eigenvalue sigma_xx ************ H 56 Eigenvector sigma_xx -0.5030 -0.8044 -0.3161 H 56 Eigenvalue sigma_yy ************ H 56 Eigenvector sigma_yy 0.2616 -0.4903 0.8314 H 56 Eigenvalue sigma_zz ************ H 56 Eigenvector sigma_zz 0.8237 -0.3355 -0.4570 H 56 Anisotropy: ************ J-coupling Paramagnetic 0.0915 -0.0121 -0.0560 -0.0157 0.0943 -0.0216 -0.0732 -0.0113 -0.0469 H 56 Isotropic: 0.0463 10^19kg m^-2 s^-2 A^-2 H 56 Eigenvalue sigma_xx -0.0748 H 56 Eigenvector sigma_xx 0.3681 0.1196 0.9221 H 56 Eigenvalue sigma_yy 0.0946 H 56 Eigenvector sigma_yy 0.2302 0.9491 -0.2150 H 56 Eigenvalue sigma_zz 0.1191 H 56 Eigenvector sigma_zz -0.9009 0.2914 0.3218 H 56 Anisotropy: 0.1092 J-coupling Diamagnetic -0.0550 0.0132 0.0415 0.0039 -0.0481 0.0067 0.0281 0.0197 0.0329 H 56 Isotropic: -0.0234 10^19kg m^-2 s^-2 A^-2 H 56 Eigenvalue sigma_xx 0.0474 H 56 Eigenvector sigma_xx 0.3292 0.1582 0.9309 H 56 Eigenvalue sigma_yy -0.0498 H 56 Eigenvector sigma_yy 0.1440 0.9659 -0.2151 H 56 Eigenvalue sigma_zz -0.0679 H 56 Eigenvector sigma_zz -0.9332 0.2049 0.2952 H 56 Anisotropy: -0.0668 J-coupling Total ************************************ ************************************ ************************************ H 56 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 56 Eigenvalue sigma_xx ************ H 56 Eigenvector sigma_xx -0.5031 -0.8044 -0.3161 H 56 Eigenvalue sigma_yy ************ H 56 Eigenvector sigma_yy 0.2615 -0.4902 0.8314 H 56 Eigenvalue sigma_zz ************ H 56 Eigenvector sigma_zz 0.8237 -0.3356 -0.4570 H 56 Anisotropy: ************ ============ Atom: H 57 ============ H 57 Coordinates -13.560 9.645 12.943 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 57 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 57 Eigenvalue sigma_xx ************ H 57 Eigenvector sigma_xx 0.8413 0.5350 0.0781 H 57 Eigenvalue sigma_yy ************ H 57 Eigenvector sigma_yy -0.5198 0.7607 0.3888 H 57 Eigenvalue sigma_zz ************ H 57 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 57 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 57 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 57 Eigenvalue sigma_xx ************ H 57 Eigenvector sigma_xx 0.5194 -0.3145 0.7945 H 57 Eigenvalue sigma_yy ************ H 57 Eigenvector sigma_yy -0.8277 -0.4161 0.3764 H 57 Eigenvalue sigma_zz ************ H 57 Eigenvector sigma_zz 0.2122 -0.8532 -0.4765 H 57 Anisotropy: ************ J-coupling Paramagnetic 0.0711 -0.0043 -0.1303 -0.0276 0.1353 -0.0225 -0.2049 0.0148 -0.1915 H 57 Isotropic: 0.0050 10^19kg m^-2 s^-2 A^-2 H 57 Eigenvalue sigma_xx 0.1289 H 57 Eigenvector sigma_xx -0.4112 -0.8831 0.2257 H 57 Eigenvalue sigma_yy 0.1594 H 57 Eigenvector sigma_yy 0.7993 -0.4684 -0.3765 H 57 Eigenvalue sigma_zz -0.2733 H 57 Eigenvector sigma_zz 0.4382 0.0256 0.8985 H 57 Anisotropy: -0.4175 J-coupling Diamagnetic 0.0057 0.0169 0.0809 0.0034 -0.0118 -0.0195 0.0639 0.0073 0.1224 H 57 Isotropic: 0.0388 10^19kg m^-2 s^-2 A^-2 H 57 Eigenvalue sigma_xx -0.0058 H 57 Eigenvector sigma_xx 0.4130 0.8906 -0.1907 H 57 Eigenvalue sigma_yy -0.0350 H 57 Eigenvector sigma_yy -0.8022 0.4548 0.3868 H 57 Eigenvalue sigma_zz 0.1571 H 57 Eigenvector sigma_zz 0.4311 -0.0068 0.9023 H 57 Anisotropy: 0.1774 J-coupling Total ************************************ ************************************ ************************************ H 57 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 57 Eigenvalue sigma_xx ************ H 57 Eigenvector sigma_xx 0.8680 0.3787 -0.3213 H 57 Eigenvalue sigma_yy ************ H 57 Eigenvector sigma_yy 0.4697 -0.4156 0.7789 H 57 Eigenvalue sigma_zz ************ H 57 Eigenvector sigma_zz 0.1615 -0.8269 -0.5386 H 57 Anisotropy: ************ ============ Atom: H 58 ============ H 58 Coordinates -11.910 9.121 14.692 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 58 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 58 Eigenvalue sigma_xx ************ H 58 Eigenvector sigma_xx 0.8416 0.5345 0.0778 H 58 Eigenvalue sigma_yy ************ H 58 Eigenvector sigma_yy -0.5193 0.7611 0.3888 H 58 Eigenvalue sigma_zz ************ H 58 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 58 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 58 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 58 Eigenvalue sigma_xx ************ H 58 Eigenvector sigma_xx 0.8894 0.4524 -0.0650 H 58 Eigenvalue sigma_yy ************ H 58 Eigenvector sigma_yy -0.2615 0.3870 -0.8842 H 58 Eigenvalue sigma_zz ************ H 58 Eigenvector sigma_zz -0.3749 0.8034 0.4625 H 58 Anisotropy: ************ J-coupling Paramagnetic -0.0196 0.0484 0.1160 -0.0723 -0.2007 -0.4486 -0.1587 -0.2194 -0.8080 H 58 Isotropic: -0.3428 10^19kg m^-2 s^-2 A^-2 H 58 Eigenvalue sigma_xx -0.0188 H 58 Eigenvector sigma_xx 0.9974 -0.0717 0.0034 H 58 Eigenvalue sigma_yy -0.0531 H 58 Eigenvector sigma_yy 0.0669 0.9117 -0.4053 H 58 Eigenvalue sigma_zz -0.9564 H 58 Eigenvector sigma_zz 0.0260 0.4045 0.9142 H 58 Anisotropy: -0.9204 J-coupling Diamagnetic 0.0843 -0.0126 -0.0369 -0.0002 0.1838 0.1289 -0.0094 0.1108 0.3415 H 58 Isotropic: 0.2032 10^19kg m^-2 s^-2 A^-2 H 58 Eigenvalue sigma_xx 0.0818 H 58 Eigenvector sigma_xx 0.9872 -0.0915 0.1303 H 58 Eigenvalue sigma_yy 0.1199 H 58 Eigenvector sigma_yy 0.1419 0.8768 -0.4595 H 58 Eigenvalue sigma_zz 0.4078 H 58 Eigenvector sigma_zz -0.0722 0.4721 0.8786 H 58 Anisotropy: 0.3069 J-coupling Total ************************************ ************************************ ************************************ H 58 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 58 Eigenvalue sigma_xx ************ H 58 Eigenvector sigma_xx 0.8905 0.4505 -0.0633 H 58 Eigenvalue sigma_yy ************ H 58 Eigenvector sigma_yy -0.2620 0.3942 -0.8809 H 58 Eigenvalue sigma_zz ************ H 58 Eigenvector sigma_zz -0.3719 0.8010 0.4690 H 58 Anisotropy: ************ ============ Atom: H 59 ============ H 59 Coordinates -10.424 7.176 14.421 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 59 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 59 Eigenvalue sigma_xx ************ H 59 Eigenvector sigma_xx 0.8425 0.5332 0.0773 H 59 Eigenvalue sigma_yy ************ H 59 Eigenvector sigma_yy -0.5179 0.7620 0.3888 H 59 Eigenvalue sigma_zz ************ H 59 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 59 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 59 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 59 Eigenvalue sigma_xx ************ H 59 Eigenvector sigma_xx -0.9960 0.0241 -0.0861 H 59 Eigenvalue sigma_yy ************ H 59 Eigenvector sigma_yy -0.0817 0.1448 0.9861 H 59 Eigenvalue sigma_zz ************ H 59 Eigenvector sigma_zz -0.0362 -0.9892 0.1423 H 59 Anisotropy: ************ J-coupling Paramagnetic 0.0012 0.0634 0.1122 0.0191 -0.1754 -0.1185 0.0115 -0.0437 -0.0746 H 59 Isotropic: -0.0829 10^19kg m^-2 s^-2 A^-2 H 59 Eigenvalue sigma_xx 0.0359 H 59 Eigenvector sigma_xx 0.8650 -0.0235 0.5013 H 59 Eigenvalue sigma_yy -0.0456 H 59 Eigenvector sigma_yy -0.4226 -0.5729 0.7023 H 59 Eigenvalue sigma_zz -0.2391 H 59 Eigenvector sigma_zz 0.2707 -0.8193 -0.5054 H 59 Anisotropy: -0.2342 J-coupling Diamagnetic 0.0177 -0.0576 -0.0582 -0.0376 0.1153 0.0602 -0.0206 0.0225 0.0226 H 59 Isotropic: 0.0519 10^19kg m^-2 s^-2 A^-2 H 59 Eigenvalue sigma_xx 0.0192 H 59 Eigenvector sigma_xx -0.5079 -0.5400 0.6712 H 59 Eigenvalue sigma_yy -0.0198 H 59 Eigenvector sigma_yy -0.7656 -0.0742 -0.6390 H 59 Eigenvalue sigma_zz 0.1563 H 59 Eigenvector sigma_zz -0.3949 0.8384 0.3757 H 59 Anisotropy: 0.1566 J-coupling Total ************************************ ************************************ ************************************ H 59 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 59 Eigenvalue sigma_xx ************ H 59 Eigenvector sigma_xx 0.9983 -0.0419 0.0409 H 59 Eigenvalue sigma_yy ************ H 59 Eigenvector sigma_yy 0.0101 0.8117 0.5840 H 59 Eigenvalue sigma_zz ************ H 59 Eigenvector sigma_zz -0.0577 -0.5826 0.8107 H 59 Anisotropy: ************ ============ Atom: H 60 ============ H 60 Coordinates -10.640 5.722 12.459 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 60 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 60 Eigenvalue sigma_xx ************ H 60 Eigenvector sigma_xx 0.8443 0.5305 0.0761 H 60 Eigenvalue sigma_yy ************ H 60 Eigenvector sigma_yy -0.5150 0.7639 0.3889 H 60 Eigenvalue sigma_zz ************ H 60 Eigenvector sigma_zz 0.1482 -0.3675 0.9181 H 60 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 60 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 60 Eigenvalue sigma_xx ************ H 60 Eigenvector sigma_xx 0.7266 0.2709 -0.6314 H 60 Eigenvalue sigma_yy ************ H 60 Eigenvector sigma_yy -0.0920 0.9490 0.3014 H 60 Eigenvalue sigma_zz ************ H 60 Eigenvector sigma_zz 0.6809 -0.1609 0.7145 H 60 Anisotropy: ************ J-coupling Paramagnetic 0.1009 0.0158 0.0461 0.0011 -0.0232 -0.0375 -0.0060 0.0004 0.0067 H 60 Isotropic: 0.0281 10^19kg m^-2 s^-2 A^-2 H 60 Eigenvalue sigma_xx 0.0133 H 60 Eigenvector sigma_xx 0.1527 0.4758 -0.8662 H 60 Eigenvalue sigma_yy -0.0341 H 60 Eigenvector sigma_yy 0.1234 -0.8788 -0.4610 H 60 Eigenvalue sigma_zz 0.1051 H 60 Eigenvector sigma_zz -0.9805 -0.0365 -0.1929 H 60 Anisotropy: 0.1155 J-coupling Diamagnetic -0.0625 -0.0180 -0.0286 -0.0063 0.0265 0.0289 -0.0143 0.0104 -0.0159 H 60 Isotropic: -0.0173 10^19kg m^-2 s^-2 A^-2 H 60 Eigenvalue sigma_xx -0.0189 H 60 Eigenvector sigma_xx -0.2918 -0.4448 0.8467 H 60 Eigenvalue sigma_yy 0.0380 H 60 Eigenvector sigma_yy 0.1942 -0.8944 -0.4029 H 60 Eigenvalue sigma_zz -0.0710 H 60 Eigenvector sigma_zz 0.9365 0.0469 0.3474 H 60 Anisotropy: -0.0806 J-coupling Total ************************************ ************************************ ************************************ H 60 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 60 Eigenvalue sigma_xx ************ H 60 Eigenvector sigma_xx 0.7277 0.2712 -0.6300 H 60 Eigenvalue sigma_yy ************ H 60 Eigenvector sigma_yy -0.0924 0.9489 0.3017 H 60 Eigenvalue sigma_zz ************ H 60 Eigenvector sigma_zz 0.6796 -0.1614 0.7156 H 60 Anisotropy: ************ ============ Atom: H 61 ============ H 61 Coordinates -3.027 4.487 7.996 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 61 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 61 Eigenvalue sigma_xx ************ H 61 Eigenvector sigma_xx 0.8409 0.5355 0.0783 H 61 Eigenvalue sigma_yy ************ H 61 Eigenvector sigma_yy -0.5203 0.7603 0.3888 H 61 Eigenvalue sigma_zz ************ H 61 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 61 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 61 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 61 Eigenvalue sigma_xx ************ H 61 Eigenvector sigma_xx 0.7743 0.6264 0.0897 H 61 Eigenvalue sigma_yy ************ H 61 Eigenvector sigma_yy -0.6185 0.7191 0.3168 H 61 Eigenvalue sigma_zz ************ H 61 Eigenvector sigma_zz 0.1340 -0.3008 0.9442 H 61 Anisotropy: ************ J-coupling Paramagnetic 0.0614 0.0028 0.0147 -0.0022 0.0332 -0.0020 0.0385 -0.0098 0.0165 H 61 Isotropic: 0.0370 10^19kg m^-2 s^-2 A^-2 H 61 Eigenvalue sigma_xx 0.0031 H 61 Eigenvector sigma_xx -0.4096 0.1788 0.8945 H 61 Eigenvalue sigma_yy 0.0340 H 61 Eigenvector sigma_yy 0.1253 0.9823 -0.1390 H 61 Eigenvalue sigma_zz 0.0738 H 61 Eigenvector sigma_zz -0.9036 0.0551 -0.4248 H 61 Anisotropy: 0.0553 J-coupling Diamagnetic -0.0612 -0.0026 -0.0149 -0.0001 -0.0284 0.0026 -0.0164 0.0036 -0.0128 H 61 Isotropic: -0.0342 10^19kg m^-2 s^-2 A^-2 H 61 Eigenvalue sigma_xx -0.0077 H 61 Eigenvector sigma_xx -0.2807 0.1588 0.9466 H 61 Eigenvalue sigma_yy -0.0290 H 61 Eigenvector sigma_yy 0.0347 0.9872 -0.1554 H 61 Eigenvalue sigma_zz -0.0658 H 61 Eigenvector sigma_zz -0.9592 -0.0107 -0.2826 H 61 Anisotropy: -0.0475 J-coupling Total ************************************ ************************************ ************************************ H 61 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 61 Eigenvalue sigma_xx ************ H 61 Eigenvector sigma_xx 0.7756 0.6251 0.0878 H 61 Eigenvalue sigma_yy ************ H 61 Eigenvector sigma_yy -0.6180 0.7237 0.3071 H 61 Eigenvalue sigma_zz ************ H 61 Eigenvector sigma_zz 0.1284 -0.2924 0.9476 H 61 Anisotropy: ************ ============ Atom: H 62 ============ H 62 Coordinates -3.324 6.612 9.213 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 62 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 62 Eigenvalue sigma_xx ************ H 62 Eigenvector sigma_xx 0.8415 0.5346 0.0779 H 62 Eigenvalue sigma_yy ************ H 62 Eigenvector sigma_yy -0.5194 0.7610 0.3888 H 62 Eigenvalue sigma_zz ************ H 62 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 62 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 62 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 62 Eigenvalue sigma_xx ************ H 62 Eigenvector sigma_xx 0.1541 0.9289 0.3368 H 62 Eigenvalue sigma_yy ************ H 62 Eigenvector sigma_yy 0.9729 -0.0833 -0.2156 H 62 Eigenvalue sigma_zz ************ H 62 Eigenvector sigma_zz 0.1722 -0.3609 0.9166 H 62 Anisotropy: ************ J-coupling Paramagnetic 0.0549 -0.0031 0.0064 -0.0058 0.0561 0.0047 0.0326 0.0040 0.0107 H 62 Isotropic: 0.0406 10^19kg m^-2 s^-2 A^-2 H 62 Eigenvalue sigma_xx 0.0027 H 62 Eigenvector sigma_xx -0.3564 -0.1061 0.9283 H 62 Eigenvalue sigma_yy 0.0557 H 62 Eigenvector sigma_yy 0.3080 0.9246 0.2240 H 62 Eigenvalue sigma_zz 0.0633 H 62 Eigenvector sigma_zz -0.8821 0.3657 -0.2969 H 62 Anisotropy: 0.0341 J-coupling Diamagnetic -0.0505 0.0019 -0.0067 0.0023 -0.0440 -0.0043 -0.0179 -0.0040 -0.0041 H 62 Isotropic: -0.0329 10^19kg m^-2 s^-2 A^-2 H 62 Eigenvalue sigma_xx -0.0006 H 62 Eigenvector sigma_xx -0.2422 -0.1047 0.9646 H 62 Eigenvalue sigma_yy -0.0444 H 62 Eigenvector sigma_yy 0.0816 0.9884 0.1278 H 62 Eigenvalue sigma_zz -0.0537 H 62 Eigenvector sigma_zz -0.9668 0.1096 -0.2309 H 62 Anisotropy: -0.0312 J-coupling Total ************************************ ************************************ ************************************ H 62 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 62 Eigenvalue sigma_xx ************ H 62 Eigenvector sigma_xx -0.1608 -0.9283 -0.3352 H 62 Eigenvalue sigma_yy ************ H 62 Eigenvector sigma_yy 0.9716 -0.0892 -0.2190 H 62 Eigenvalue sigma_zz ************ H 62 Eigenvector sigma_zz -0.1734 0.3609 -0.9163 H 62 Anisotropy: ************ ============ Atom: H 63 ============ H 63 Coordinates -1.577 7.394 10.753 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 63 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 63 Eigenvalue sigma_xx ************ H 63 Eigenvector sigma_xx 0.8408 0.5356 0.0783 H 63 Eigenvalue sigma_yy ************ H 63 Eigenvector sigma_yy -0.5205 0.7602 0.3888 H 63 Eigenvalue sigma_zz ************ H 63 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 63 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 63 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 63 Eigenvalue sigma_xx ************ H 63 Eigenvector sigma_xx 0.8405 0.5407 -0.0341 H 63 Eigenvalue sigma_yy ************ H 63 Eigenvector sigma_yy -0.4883 0.7834 0.3846 H 63 Eigenvalue sigma_zz ************ H 63 Eigenvector sigma_zz 0.2347 -0.3066 0.9225 H 63 Anisotropy: ************ J-coupling Paramagnetic 0.0380 -0.0004 -0.0171 -0.0082 0.0730 0.0016 -0.0120 0.0030 0.0317 H 63 Isotropic: 0.0476 10^19kg m^-2 s^-2 A^-2 H 63 Eigenvalue sigma_xx 0.0199 H 63 Eigenvector sigma_xx 0.6300 0.0173 0.7764 H 63 Eigenvalue sigma_yy 0.0488 H 63 Eigenvector sigma_yy -0.7597 -0.1939 0.6207 H 63 Eigenvalue sigma_zz 0.0740 H 63 Eigenvector sigma_zz 0.1613 -0.9809 -0.1090 H 63 Anisotropy: 0.0396 J-coupling Diamagnetic -0.0305 0.0009 0.0095 0.0041 -0.0505 -0.0015 0.0093 -0.0017 -0.0195 H 63 Isotropic: -0.0335 10^19kg m^-2 s^-2 A^-2 H 63 Eigenvalue sigma_xx -0.0142 H 63 Eigenvector sigma_xx 0.4976 -0.0038 0.8674 H 63 Eigenvalue sigma_yy -0.0353 H 63 Eigenvector sigma_yy -0.8518 -0.1911 0.4878 H 63 Eigenvalue sigma_zz -0.0511 H 63 Eigenvector sigma_zz 0.1639 -0.9816 -0.0983 H 63 Anisotropy: -0.0263 J-coupling Total ************************************ ************************************ ************************************ H 63 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 63 Eigenvalue sigma_xx ************ H 63 Eigenvector sigma_xx 0.8378 0.5439 -0.0471 H 63 Eigenvalue sigma_yy ************ H 63 Eigenvector sigma_yy 0.4874 -0.7841 -0.3842 H 63 Eigenvalue sigma_zz ************ H 63 Eigenvector sigma_zz -0.2459 0.2989 -0.9221 H 63 Anisotropy: ************ ============ Atom: H 64 ============ H 64 Coordinates 0.418 6.032 11.163 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 64 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 64 Eigenvalue sigma_xx ************ H 64 Eigenvector sigma_xx 0.8408 0.5356 0.0784 H 64 Eigenvalue sigma_yy ************ H 64 Eigenvector sigma_yy -0.5205 0.7602 0.3888 H 64 Eigenvalue sigma_zz ************ H 64 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 64 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 64 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 64 Eigenvalue sigma_xx ************ H 64 Eigenvector sigma_xx 0.9266 -0.1767 -0.3320 H 64 Eigenvalue sigma_yy ************ H 64 Eigenvector sigma_yy -0.0688 -0.9475 0.3122 H 64 Eigenvalue sigma_zz ************ H 64 Eigenvector sigma_zz 0.3697 0.2665 0.8901 H 64 Anisotropy: ************ J-coupling Paramagnetic 0.0498 0.0029 -0.0354 -0.0118 0.0750 -0.0042 -0.0463 0.0031 0.0477 H 64 Isotropic: 0.0575 10^19kg m^-2 s^-2 A^-2 H 64 Eigenvalue sigma_xx 0.0077 H 64 Eigenvector sigma_xx 0.6983 0.0517 0.7139 H 64 Eigenvalue sigma_yy 0.0746 H 64 Eigenvector sigma_yy 0.0984 0.9810 -0.1672 H 64 Eigenvalue sigma_zz 0.0901 H 64 Eigenvector sigma_zz -0.7090 0.1870 0.6800 H 64 Anisotropy: 0.0489 J-coupling Diamagnetic -0.0377 0.0024 0.0243 0.0050 -0.0517 0.0037 0.0311 0.0018 -0.0350 H 64 Isotropic: -0.0415 10^19kg m^-2 s^-2 A^-2 H 64 Eigenvalue sigma_xx -0.0081 H 64 Eigenvector sigma_xx 0.6872 0.1034 0.7190 H 64 Eigenvalue sigma_yy -0.0521 H 64 Eigenvector sigma_yy -0.0227 0.9924 -0.1210 H 64 Eigenvalue sigma_zz -0.0641 H 64 Eigenvector sigma_zz -0.7261 0.0668 0.6843 H 64 Anisotropy: -0.0340 J-coupling Total ************************************ ************************************ ************************************ H 64 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 64 Eigenvalue sigma_xx ************ H 64 Eigenvector sigma_xx 0.9281 -0.1629 -0.3349 H 64 Eigenvalue sigma_yy ************ H 64 Eigenvector sigma_yy -0.0237 -0.9232 0.3835 H 64 Eigenvalue sigma_zz ************ H 64 Eigenvector sigma_zz 0.3717 0.3480 0.8607 H 64 Anisotropy: ************ ============ Atom: H 65 ============ H 65 Coordinates 0.718 3.894 9.999 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 65 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 65 Eigenvalue sigma_xx ************ H 65 Eigenvector sigma_xx 0.8409 0.5355 0.0783 H 65 Eigenvalue sigma_yy ************ H 65 Eigenvector sigma_yy -0.5203 0.7603 0.3888 H 65 Eigenvalue sigma_zz ************ H 65 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 65 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 65 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 65 Eigenvalue sigma_xx ************ H 65 Eigenvector sigma_xx 0.9681 0.1218 -0.2191 H 65 Eigenvalue sigma_yy ************ H 65 Eigenvector sigma_yy 0.1402 -0.9876 0.0704 H 65 Eigenvalue sigma_zz ************ H 65 Eigenvector sigma_zz 0.2078 0.0989 0.9732 H 65 Anisotropy: ************ J-coupling Paramagnetic 0.0673 0.0034 -0.0339 -0.0012 0.0785 0.0005 -0.0373 0.0044 0.0352 H 65 Isotropic: 0.0604 10^19kg m^-2 s^-2 A^-2 H 65 Eigenvalue sigma_xx 0.0121 H 65 Eigenvector sigma_xx 0.5418 -0.0395 0.8396 H 65 Eigenvalue sigma_yy 0.0786 H 65 Eigenvector sigma_yy -0.0517 -0.9986 -0.0137 H 65 Eigenvalue sigma_zz 0.0903 H 65 Eigenvector sigma_zz 0.8389 -0.0360 -0.5431 H 65 Anisotropy: 0.0450 J-coupling Diamagnetic -0.0529 -0.0015 0.0235 -0.0018 -0.0548 0.0021 0.0244 -0.0004 -0.0245 H 65 Isotropic: -0.0441 10^19kg m^-2 s^-2 A^-2 H 65 Eigenvalue sigma_xx -0.0109 H 65 Eigenvector sigma_xx 0.4950 -0.0017 0.8689 H 65 Eigenvalue sigma_yy -0.0545 H 65 Eigenvector sigma_yy -0.1315 0.9883 0.0768 H 65 Eigenvalue sigma_zz -0.0668 H 65 Eigenvector sigma_zz -0.8589 -0.1523 0.4890 H 65 Anisotropy: -0.0341 J-coupling Total ************************************ ************************************ ************************************ H 65 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 65 Eigenvalue sigma_xx ************ H 65 Eigenvector sigma_xx 0.9678 0.1239 -0.2193 H 65 Eigenvalue sigma_yy ************ H 65 Eigenvector sigma_yy 0.1461 -0.9853 0.0880 H 65 Eigenvalue sigma_zz ************ H 65 Eigenvector sigma_zz 0.2052 0.1172 0.9717 H 65 Anisotropy: ************ ============ Atom: H 66 ============ H 66 Coordinates -1.103 4.433 5.930 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 66 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 66 Eigenvalue sigma_xx ************ H 66 Eigenvector sigma_xx 0.8401 0.5366 0.0788 H 66 Eigenvalue sigma_yy ************ H 66 Eigenvector sigma_yy -0.5216 0.7595 0.3887 H 66 Eigenvalue sigma_zz ************ H 66 Eigenvector sigma_zz 0.1488 -0.3677 0.9180 H 66 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 66 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 66 Eigenvalue sigma_xx ************ H 66 Eigenvector sigma_xx 0.9490 0.2290 -0.2168 H 66 Eigenvalue sigma_yy ************ H 66 Eigenvector sigma_yy 0.3063 -0.8330 0.4609 H 66 Eigenvalue sigma_zz ************ H 66 Eigenvector sigma_zz 0.0751 0.5037 0.8606 H 66 Anisotropy: ************ J-coupling Paramagnetic 0.0735 -0.0115 -0.0227 -0.0082 -0.0268 -0.0177 0.0236 -0.0228 0.0191 H 66 Isotropic: 0.0219 10^19kg m^-2 s^-2 A^-2 H 66 Eigenvalue sigma_xx 0.0265 H 66 Eigenvector sigma_xx -0.0804 -0.3411 0.9366 H 66 Eigenvalue sigma_yy -0.0352 H 66 Eigenvector sigma_yy 0.0834 0.9340 0.3473 H 66 Eigenvalue sigma_zz 0.0746 H 66 Eigenvector sigma_zz -0.9933 0.1060 -0.0466 H 66 Anisotropy: 0.0789 J-coupling Diamagnetic -0.0768 0.0093 0.0206 0.0025 0.0063 0.0195 0.0033 0.0080 -0.0222 H 66 Isotropic: -0.0309 10^19kg m^-2 s^-2 A^-2 H 66 Eigenvalue sigma_xx 0.0129 H 66 Eigenvector sigma_xx -0.1124 -0.9121 -0.3942 H 66 Eigenvalue sigma_yy -0.0263 H 66 Eigenvector sigma_yy -0.1643 0.4084 -0.8979 H 66 Eigenvalue sigma_zz -0.0794 H 66 Eigenvector sigma_zz -0.9800 0.0362 0.1958 H 66 Anisotropy: -0.0727 J-coupling Total ************************************ ************************************ ************************************ H 66 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 66 Eigenvalue sigma_xx ************ H 66 Eigenvector sigma_xx 0.9493 0.2279 -0.2164 H 66 Eigenvalue sigma_yy ************ H 66 Eigenvector sigma_yy 0.3043 -0.8388 0.4514 H 66 Eigenvalue sigma_zz ************ H 66 Eigenvector sigma_zz 0.0787 0.4944 0.8657 H 66 Anisotropy: ************ ============ Atom: H 67 ============ H 67 Coordinates -2.149 4.302 3.699 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 67 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 67 Eigenvalue sigma_xx ************ H 67 Eigenvector sigma_xx 0.8352 0.5438 0.0820 H 67 Eigenvalue sigma_yy ************ H 67 Eigenvector sigma_yy -0.5292 0.7543 0.3886 H 67 Eigenvalue sigma_zz ************ H 67 Eigenvector sigma_zz 0.1495 -0.3679 0.9178 H 67 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 67 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 67 Eigenvalue sigma_xx ************ H 67 Eigenvector sigma_xx 0.9438 -0.3105 -0.1132 H 67 Eigenvalue sigma_yy ************ H 67 Eigenvector sigma_yy 0.2904 0.6158 0.7324 H 67 Eigenvalue sigma_zz ************ H 67 Eigenvector sigma_zz -0.1577 -0.7242 0.6714 H 67 Anisotropy: ************ J-coupling Paramagnetic 0.0662 0.0004 0.0003 0.0051 -0.1636 -0.0125 0.0494 -0.0172 0.0703 H 67 Isotropic: -0.0090 10^19kg m^-2 s^-2 A^-2 H 67 Eigenvalue sigma_xx 0.0440 H 67 Eigenvector sigma_xx -0.7411 -0.0578 0.6689 H 67 Eigenvalue sigma_yy 0.0935 H 67 Eigenvector sigma_yy 0.6711 -0.0357 0.7405 H 67 Eigenvalue sigma_zz -0.1646 H 67 Eigenvector sigma_zz 0.0189 -0.9977 -0.0652 H 67 Anisotropy: -0.2333 J-coupling Diamagnetic -0.0634 0.0045 0.0011 -0.0038 0.1041 0.0221 -0.0075 -0.0128 -0.0417 H 67 Isotropic: -0.0003 10^19kg m^-2 s^-2 A^-2 H 67 Eigenvalue sigma_xx -0.0414 H 67 Eigenvector sigma_xx 0.1444 0.0314 -0.9890 H 67 Eigenvalue sigma_yy -0.0639 H 67 Eigenvector sigma_yy 0.9895 -0.0061 0.1443 H 67 Eigenvalue sigma_zz 0.1043 H 67 Eigenvector sigma_zz 0.0015 0.9995 0.0320 H 67 Anisotropy: 0.1569 J-coupling Total ************************************ ************************************ ************************************ H 67 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 67 Eigenvalue sigma_xx ************ H 67 Eigenvector sigma_xx 0.9439 -0.3104 -0.1131 H 67 Eigenvalue sigma_yy ************ H 67 Eigenvector sigma_yy 0.2902 0.6156 0.7327 H 67 Eigenvalue sigma_zz ************ H 67 Eigenvector sigma_zz -0.1578 -0.7244 0.6711 H 67 Anisotropy: ************ ============ Atom: H 68 ============ H 68 Coordinates -3.365 2.275 3.019 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 68 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 68 Eigenvalue sigma_xx ************ H 68 Eigenvector sigma_xx 0.8382 0.5395 0.0801 H 68 Eigenvalue sigma_yy ************ H 68 Eigenvector sigma_yy -0.5247 0.7574 0.3887 H 68 Eigenvalue sigma_zz ************ H 68 Eigenvector sigma_zz 0.1490 -0.3678 0.9179 H 68 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 68 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 68 Eigenvalue sigma_xx ************ H 68 Eigenvector sigma_xx 0.2566 0.9661 -0.0288 H 68 Eigenvalue sigma_yy ************ H 68 Eigenvector sigma_yy -0.7164 0.2101 0.6653 H 68 Eigenvalue sigma_zz ************ H 68 Eigenvector sigma_zz 0.6488 -0.1500 0.7460 H 68 Anisotropy: ************ J-coupling Paramagnetic -0.0245 0.0907 0.0523 0.1493 -0.2265 -0.0754 0.1472 -0.1575 0.0581 H 68 Isotropic: -0.0643 10^19kg m^-2 s^-2 A^-2 H 68 Eigenvalue sigma_xx 0.0165 H 68 Eigenvector sigma_xx 0.7716 0.5413 -0.3341 H 68 Eigenvalue sigma_yy 0.1287 H 68 Eigenvector sigma_yy 0.4685 -0.1283 0.8741 H 68 Eigenvalue sigma_zz -0.3381 H 68 Eigenvector sigma_zz 0.4303 -0.8310 -0.3526 H 68 Anisotropy: -0.4107 J-coupling Diamagnetic 0.0287 -0.0489 -0.0435 -0.0493 0.1499 0.0499 -0.0449 0.0448 0.0149 H 68 Isotropic: 0.0645 10^19kg m^-2 s^-2 A^-2 H 68 Eigenvalue sigma_xx -0.0231 H 68 Eigenvector sigma_xx -0.6309 0.0333 -0.7752 H 68 Eigenvalue sigma_yy 0.0285 H 68 Eigenvector sigma_yy 0.6873 0.4877 -0.5384 H 68 Eigenvalue sigma_zz 0.1881 H 68 Eigenvector sigma_zz 0.3601 -0.8724 -0.3305 H 68 Anisotropy: 0.1854 J-coupling Total ************************************ ************************************ ************************************ H 68 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 68 Eigenvalue sigma_xx ************ H 68 Eigenvector sigma_xx 0.2565 0.9661 -0.0287 H 68 Eigenvalue sigma_yy ************ H 68 Eigenvector sigma_yy -0.7166 0.2100 0.6652 H 68 Eigenvalue sigma_zz ************ H 68 Eigenvector sigma_zz 0.6487 -0.1501 0.7461 H 68 Anisotropy: ************ ============ Atom: H 69 ============ H 69 Coordinates -3.612 0.399 4.594 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 69 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 69 Eigenvalue sigma_xx ************ H 69 Eigenvector sigma_xx 0.8408 0.5357 0.0784 H 69 Eigenvalue sigma_yy ************ H 69 Eigenvector sigma_yy -0.5206 0.7602 0.3888 H 69 Eigenvalue sigma_zz ************ H 69 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 69 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 69 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 69 Eigenvalue sigma_xx ************ H 69 Eigenvector sigma_xx 0.8568 0.5118 0.0625 H 69 Eigenvalue sigma_yy ************ H 69 Eigenvector sigma_yy -0.4966 0.7867 0.3667 H 69 Eigenvalue sigma_zz ************ H 69 Eigenvector sigma_zz 0.1385 -0.3452 0.9282 H 69 Anisotropy: ************ J-coupling Paramagnetic -0.0699 0.0329 0.0773 0.0400 -0.0165 -0.0348 0.2107 -0.0883 -0.1449 H 69 Isotropic: -0.0771 10^19kg m^-2 s^-2 A^-2 H 69 Eigenvalue sigma_xx 0.0012 H 69 Eigenvector sigma_xx 0.3226 0.9432 -0.0796 H 69 Eigenvalue sigma_yy 0.0432 H 69 Eigenvector sigma_yy 0.7449 -0.2011 0.6362 H 69 Eigenvalue sigma_zz -0.2757 H 69 Eigenvector sigma_zz 0.5840 -0.2645 -0.7674 H 69 Anisotropy: -0.2978 J-coupling Diamagnetic 0.0435 -0.0226 -0.0716 -0.0051 0.0226 0.0002 -0.0654 0.0309 0.1171 H 69 Isotropic: 0.0611 10^19kg m^-2 s^-2 A^-2 H 69 Eigenvalue sigma_xx 0.0017 H 69 Eigenvector sigma_xx -0.8528 -0.2105 -0.4779 H 69 Eigenvalue sigma_yy 0.0204 H 69 Eigenvector sigma_yy -0.1085 0.9666 -0.2321 H 69 Eigenvalue sigma_zz 0.1611 H 69 Eigenvector sigma_zz -0.5108 0.1461 0.8472 H 69 Anisotropy: 0.1500 J-coupling Total ************************************ ************************************ ************************************ H 69 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 69 Eigenvalue sigma_xx ************ H 69 Eigenvector sigma_xx 0.8580 0.5099 0.0617 H 69 Eigenvalue sigma_yy ************ H 69 Eigenvector sigma_yy -0.4943 0.7872 0.3686 H 69 Eigenvalue sigma_zz ************ H 69 Eigenvector sigma_zz 0.1394 -0.3468 0.9275 H 69 Anisotropy: ************ ============ Atom: H 70 ============ H 70 Coordinates -2.598 0.534 6.834 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 70 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 70 Eigenvalue sigma_xx ************ H 70 Eigenvector sigma_xx 0.8414 0.5347 0.0779 H 70 Eigenvalue sigma_yy ************ H 70 Eigenvector sigma_yy -0.5195 0.7609 0.3888 H 70 Eigenvalue sigma_zz ************ H 70 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 70 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 70 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 70 Eigenvalue sigma_xx ************ H 70 Eigenvector sigma_xx -0.8319 -0.3255 0.4494 H 70 Eigenvalue sigma_yy ************ H 70 Eigenvector sigma_yy 0.4726 -0.8400 0.2665 H 70 Eigenvalue sigma_zz ************ H 70 Eigenvector sigma_zz 0.2908 0.4341 0.8526 H 70 Anisotropy: ************ J-coupling Paramagnetic 0.0389 -0.0009 0.0088 -0.0005 0.0463 0.0026 0.0699 -0.0378 -0.0791 H 70 Isotropic: 0.0020 10^19kg m^-2 s^-2 A^-2 H 70 Eigenvalue sigma_xx 0.0437 H 70 Eigenvector sigma_xx 0.6288 0.7723 0.0907 H 70 Eigenvalue sigma_yy 0.0555 H 70 Eigenvector sigma_yy -0.7242 0.6241 -0.2935 H 70 Eigenvalue sigma_zz -0.0931 H 70 Eigenvector sigma_zz -0.2833 0.1188 0.9516 H 70 Anisotropy: -0.1426 J-coupling Diamagnetic -0.0448 -0.0024 -0.0119 0.0010 -0.0453 -0.0100 -0.0217 0.0188 0.0617 H 70 Isotropic: -0.0095 10^19kg m^-2 s^-2 A^-2 H 70 Eigenvalue sigma_xx -0.0454 H 70 Eigenvector sigma_xx 0.0110 0.9992 -0.0393 H 70 Eigenvalue sigma_yy -0.0474 H 70 Eigenvector sigma_yy -0.9883 0.0049 -0.1523 H 70 Eigenvalue sigma_zz 0.0644 H 70 Eigenvector sigma_zz -0.1520 0.0405 0.9875 H 70 Anisotropy: 0.1109 J-coupling Total ************************************ ************************************ ************************************ H 70 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 70 Eigenvalue sigma_xx ************ H 70 Eigenvector sigma_xx -0.8402 -0.3157 0.4408 H 70 Eigenvalue sigma_yy ************ H 70 Eigenvector sigma_yy 0.4180 -0.8950 0.1557 H 70 Eigenvalue sigma_zz ************ H 70 Eigenvector sigma_zz 0.3454 0.3151 0.8840 H 70 Anisotropy: ************ ============ Atom: H 71 ============ H 71 Coordinates 1.066 4.504 7.252 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 71 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 71 Eigenvalue sigma_xx ************ H 71 Eigenvector sigma_xx 0.8408 0.5356 0.0783 H 71 Eigenvalue sigma_yy ************ H 71 Eigenvector sigma_yy -0.5205 0.7602 0.3888 H 71 Eigenvalue sigma_zz ************ H 71 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 71 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 71 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 71 Eigenvalue sigma_xx ************ H 71 Eigenvector sigma_xx -0.9779 -0.1041 0.1815 H 71 Eigenvalue sigma_yy ************ H 71 Eigenvector sigma_yy 0.1510 -0.9514 0.2683 H 71 Eigenvalue sigma_zz ************ H 71 Eigenvector sigma_zz -0.1447 -0.2898 -0.9461 H 71 Anisotropy: ************ J-coupling Paramagnetic 0.0647 -0.0030 -0.0238 -0.0148 0.0267 -0.0133 -0.0164 -0.0048 0.0155 H 71 Isotropic: 0.0356 10^19kg m^-2 s^-2 A^-2 H 71 Eigenvalue sigma_xx 0.0027 H 71 Eigenvector sigma_xx 0.3332 0.4394 0.8342 H 71 Eigenvalue sigma_yy 0.0317 H 71 Eigenvector sigma_yy -0.0357 0.8900 -0.4545 H 71 Eigenvalue sigma_zz 0.0725 H 71 Eigenvector sigma_zz -0.9422 0.1217 0.3122 H 71 Anisotropy: 0.0553 J-coupling Diamagnetic -0.0639 -0.0009 0.0215 0.0078 -0.0282 0.0145 0.0203 0.0021 -0.0217 H 71 Isotropic: -0.0379 10^19kg m^-2 s^-2 A^-2 H 71 Eigenvalue sigma_xx -0.0089 H 71 Eigenvector sigma_xx 0.3453 0.4212 0.8386 H 71 Eigenvalue sigma_yy -0.0324 H 71 Eigenvector sigma_yy -0.1595 0.9069 -0.3899 H 71 Eigenvalue sigma_zz -0.0725 H 71 Eigenvector sigma_zz -0.9248 0.0009 0.3804 H 71 Anisotropy: -0.0518 J-coupling Total ************************************ ************************************ ************************************ H 71 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 71 Eigenvalue sigma_xx ************ H 71 Eigenvector sigma_xx -0.9754 -0.1256 0.1814 H 71 Eigenvalue sigma_yy ************ H 71 Eigenvector sigma_yy -0.2147 0.7295 -0.6494 H 71 Eigenvalue sigma_zz ************ H 71 Eigenvector sigma_zz 0.0507 0.6723 0.7385 H 71 Anisotropy: ************ ============ Atom: H 72 ============ H 72 Coordinates 3.370 4.318 6.448 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 72 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 72 Eigenvalue sigma_xx ************ H 72 Eigenvector sigma_xx 0.8407 0.5358 0.0784 H 72 Eigenvalue sigma_yy ************ H 72 Eigenvector sigma_yy -0.5207 0.7601 0.3888 H 72 Eigenvalue sigma_zz ************ H 72 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 72 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 72 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 72 Eigenvalue sigma_xx ************ H 72 Eigenvector sigma_xx -0.9737 -0.1745 0.1463 H 72 Eigenvalue sigma_yy ************ H 72 Eigenvector sigma_yy -0.1359 0.9608 0.2417 H 72 Eigenvalue sigma_zz ************ H 72 Eigenvector sigma_zz 0.1827 -0.2154 0.9593 H 72 Anisotropy: ************ J-coupling Paramagnetic 0.0479 -0.0127 -0.0270 -0.0114 0.0392 -0.0055 -0.0253 -0.0002 0.0338 H 72 Isotropic: 0.0403 10^19kg m^-2 s^-2 A^-2 H 72 Eigenvalue sigma_xx 0.0104 H 72 Eigenvector sigma_xx -0.6097 -0.3259 -0.7225 H 72 Eigenvalue sigma_yy 0.0404 H 72 Eigenvector sigma_yy -0.0067 -0.9094 0.4158 H 72 Eigenvalue sigma_zz 0.0700 H 72 Eigenvector sigma_zz -0.7926 0.2584 0.5523 H 72 Anisotropy: 0.0446 J-coupling Diamagnetic -0.0449 0.0086 0.0302 0.0059 -0.0461 0.0087 0.0253 0.0011 -0.0402 H 72 Isotropic: -0.0437 10^19kg m^-2 s^-2 A^-2 H 72 Eigenvalue sigma_xx -0.0125 H 72 Eigenvector sigma_xx 0.6622 0.2463 0.7077 H 72 Eigenvalue sigma_yy -0.0481 H 72 Eigenvector sigma_yy -0.1022 0.9653 -0.2404 H 72 Eigenvalue sigma_zz -0.0705 H 72 Eigenvector sigma_zz -0.7423 0.0869 0.6644 H 72 Anisotropy: -0.0402 J-coupling Total ************************************ ************************************ ************************************ H 72 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 72 Eigenvalue sigma_xx ************ H 72 Eigenvector sigma_xx -0.9732 -0.1778 0.1458 H 72 Eigenvalue sigma_yy ************ H 72 Eigenvector sigma_yy -0.1401 0.9613 0.2371 H 72 Eigenvalue sigma_zz ************ H 72 Eigenvector sigma_zz 0.1823 -0.2103 0.9605 H 72 Anisotropy: ************ ============ Atom: H 73 ============ H 73 Coordinates 4.459 2.118 6.301 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 73 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 73 Eigenvalue sigma_xx ************ H 73 Eigenvector sigma_xx 0.8414 0.5347 0.0780 H 73 Eigenvalue sigma_yy ************ H 73 Eigenvector sigma_yy -0.5196 0.7609 0.3888 H 73 Eigenvalue sigma_zz ************ H 73 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 73 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 73 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 73 Eigenvalue sigma_xx ************ H 73 Eigenvector sigma_xx -0.8541 0.3235 0.4072 H 73 Eigenvalue sigma_yy ************ H 73 Eigenvector sigma_yy 0.3413 0.9394 -0.0303 H 73 Eigenvalue sigma_zz ************ H 73 Eigenvector sigma_zz 0.3924 -0.1131 0.9128 H 73 Anisotropy: ************ J-coupling Paramagnetic 0.0287 -0.0149 -0.0225 -0.0077 0.0510 0.0035 -0.0255 -0.0010 0.0204 H 73 Isotropic: 0.0334 10^19kg m^-2 s^-2 A^-2 H 73 Eigenvalue sigma_xx -0.0006 H 73 Eigenvector sigma_xx 0.6568 0.1258 0.7435 H 73 Eigenvalue sigma_yy 0.0409 H 73 Eigenvector sigma_yy -0.5151 -0.6452 0.5643 H 73 Eigenvalue sigma_zz 0.0598 H 73 Eigenvector sigma_zz 0.5507 -0.7536 -0.3590 H 73 Anisotropy: 0.0397 J-coupling Diamagnetic -0.0237 0.0071 0.0236 0.0037 -0.0466 0.0010 0.0202 0.0020 -0.0215 H 73 Isotropic: -0.0306 10^19kg m^-2 s^-2 A^-2 H 73 Eigenvalue sigma_xx -0.0002 H 73 Eigenvector sigma_xx 0.6906 0.1028 0.7159 H 73 Eigenvalue sigma_yy -0.0427 H 73 Eigenvector sigma_yy 0.5694 0.5331 -0.6258 H 73 Eigenvalue sigma_zz -0.0489 H 73 Eigenvector sigma_zz -0.4460 0.8398 0.3096 H 73 Anisotropy: -0.0275 J-coupling Total ************************************ ************************************ ************************************ H 73 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 73 Eigenvalue sigma_xx ************ H 73 Eigenvector sigma_xx -0.8560 0.3176 0.4078 H 73 Eigenvalue sigma_yy ************ H 73 Eigenvector sigma_yy 0.3353 0.9416 -0.0296 H 73 Eigenvalue sigma_zz ************ H 73 Eigenvector sigma_zz 0.3934 -0.1114 0.9126 H 73 Anisotropy: ************ ============ Atom: H 74 ============ H 74 Coordinates 3.239 0.078 7.017 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 74 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 74 Eigenvalue sigma_xx ************ H 74 Eigenvector sigma_xx 0.8409 0.5356 0.0783 H 74 Eigenvalue sigma_yy ************ H 74 Eigenvector sigma_yy -0.5204 0.7603 0.3888 H 74 Eigenvalue sigma_zz ************ H 74 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 74 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 74 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 74 Eigenvalue sigma_xx ************ H 74 Eigenvector sigma_xx -0.9462 -0.1150 -0.3026 H 74 Eigenvalue sigma_yy ************ H 74 Eigenvector sigma_yy -0.3038 0.6380 0.7076 H 74 Eigenvalue sigma_zz ************ H 74 Eigenvector sigma_zz 0.1116 0.7614 -0.6386 H 74 Anisotropy: ************ J-coupling Paramagnetic 0.0275 -0.0111 -0.0374 -0.0022 0.0599 0.0118 -0.0366 0.0012 -0.0115 H 74 Isotropic: 0.0253 10^19kg m^-2 s^-2 A^-2 H 74 Eigenvalue sigma_xx -0.0339 H 74 Eigenvector sigma_xx 0.5145 -0.0227 0.8572 H 74 Eigenvalue sigma_yy 0.0445 H 74 Eigenvector sigma_yy -0.7451 -0.5066 0.4338 H 74 Eigenvalue sigma_zz 0.0653 H 74 Eigenvector sigma_zz 0.4244 -0.8619 -0.2776 H 74 Anisotropy: 0.0600 J-coupling Diamagnetic -0.0261 0.0039 0.0381 -0.0022 -0.0591 -0.0076 0.0317 0.0012 -0.0039 H 74 Isotropic: -0.0297 10^19kg m^-2 s^-2 A^-2 H 74 Eigenvalue sigma_xx 0.0217 H 74 Eigenvector sigma_xx 0.5892 -0.0262 0.8076 H 74 Eigenvalue sigma_yy -0.0508 H 74 Eigenvector sigma_yy -0.7763 -0.2958 0.5567 H 74 Eigenvalue sigma_zz -0.0600 H 74 Eigenvector sigma_zz 0.2243 -0.9549 -0.1946 H 74 Anisotropy: -0.0454 J-coupling Total ************************************ ************************************ ************************************ H 74 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 74 Eigenvalue sigma_xx ************ H 74 Eigenvector sigma_xx 0.9798 0.0834 0.1817 H 74 Eigenvalue sigma_yy ************ H 74 Eigenvector sigma_yy -0.1746 0.8000 0.5741 H 74 Eigenvalue sigma_zz ************ H 74 Eigenvector sigma_zz -0.0975 -0.5942 0.7984 H 74 Anisotropy: ************ ============ Atom: H 75 ============ H 75 Coordinates 0.935 0.272 7.859 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 75 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 75 Eigenvalue sigma_xx ************ H 75 Eigenvector sigma_xx 0.8409 0.5355 0.0783 H 75 Eigenvalue sigma_yy ************ H 75 Eigenvector sigma_yy -0.5204 0.7603 0.3888 H 75 Eigenvalue sigma_zz ************ H 75 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 75 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 75 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 75 Eigenvalue sigma_xx ************ H 75 Eigenvector sigma_xx -0.9083 -0.3561 -0.2193 H 75 Eigenvalue sigma_yy ************ H 75 Eigenvector sigma_yy 0.4182 -0.7731 -0.4768 H 75 Eigenvalue sigma_zz ************ H 75 Eigenvector sigma_zz 0.0002 -0.5248 0.8512 H 75 Anisotropy: ************ J-coupling Paramagnetic 0.0445 -0.0040 -0.0298 0.0010 0.0635 0.0134 -0.0277 -0.0056 -0.0353 H 75 Isotropic: 0.0242 10^19kg m^-2 s^-2 A^-2 H 75 Eigenvalue sigma_xx -0.0447 H 75 Eigenvector sigma_xx 0.3058 -0.0303 0.9516 H 75 Eigenvalue sigma_yy 0.0531 H 75 Eigenvector sigma_yy -0.9258 -0.2427 0.2898 H 75 Eigenvalue sigma_zz 0.0643 H 75 Eigenvector sigma_zz 0.2222 -0.9696 -0.1023 H 75 Anisotropy: 0.0601 J-coupling Diamagnetic -0.0420 -0.0006 0.0242 -0.0059 -0.0556 -0.0124 0.0279 0.0035 0.0231 H 75 Isotropic: -0.0248 10^19kg m^-2 s^-2 A^-2 H 75 Eigenvalue sigma_xx 0.0325 H 75 Eigenvector sigma_xx 0.3315 -0.0600 0.9415 H 75 Eigenvalue sigma_yy -0.0506 H 75 Eigenvector sigma_yy -0.8974 0.2879 0.3343 H 75 Eigenvalue sigma_zz -0.0564 H 75 Eigenvector sigma_zz -0.2911 -0.9558 0.0416 H 75 Anisotropy: -0.0473 J-coupling Total ************************************ ************************************ ************************************ H 75 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 75 Eigenvalue sigma_xx ************ H 75 Eigenvector sigma_xx -0.9085 -0.3561 -0.2185 H 75 Eigenvalue sigma_yy ************ H 75 Eigenvector sigma_yy 0.4178 -0.7739 -0.4760 H 75 Eigenvalue sigma_zz ************ H 75 Eigenvector sigma_zz 0.0004 -0.5237 0.8519 H 75 Anisotropy: ************ ============ Atom: H 76 ============ H 76 Coordinates -6.297 -0.320 9.691 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 76 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 76 Eigenvalue sigma_xx ************ H 76 Eigenvector sigma_xx 0.8428 0.5327 0.0770 H 76 Eigenvalue sigma_yy ************ H 76 Eigenvector sigma_yy -0.5173 0.7624 0.3888 H 76 Eigenvalue sigma_zz ************ H 76 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 76 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 76 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 76 Eigenvalue sigma_xx ************ H 76 Eigenvector sigma_xx -0.2384 -0.9197 0.3120 H 76 Eigenvalue sigma_yy ************ H 76 Eigenvector sigma_yy 0.8286 -0.3602 -0.4287 H 76 Eigenvalue sigma_zz ************ H 76 Eigenvector sigma_zz 0.5066 0.1563 0.8479 H 76 Anisotropy: ************ J-coupling Paramagnetic 0.0427 -0.0051 0.0344 0.0001 0.0623 0.0010 0.0520 0.0077 -0.0114 H 76 Isotropic: 0.0312 10^19kg m^-2 s^-2 A^-2 H 76 Eigenvalue sigma_xx -0.0356 H 76 Eigenvector sigma_xx -0.4838 -0.0513 0.8737 H 76 Eigenvalue sigma_yy 0.0625 H 76 Eigenvector sigma_yy -0.0011 0.9983 0.0580 H 76 Eigenvalue sigma_zz 0.0666 H 76 Eigenvector sigma_zz -0.8752 0.0271 -0.4830 H 76 Anisotropy: 0.0531 J-coupling Diamagnetic -0.0322 0.0006 -0.0249 0.0016 -0.0447 -0.0010 -0.0383 -0.0021 0.0106 H 76 Isotropic: -0.0221 10^19kg m^-2 s^-2 A^-2 H 76 Eigenvalue sigma_xx 0.0274 H 76 Eigenvector sigma_xx -0.4682 -0.0264 0.8832 H 76 Eigenvalue sigma_yy -0.0447 H 76 Eigenvector sigma_yy 0.0430 0.9977 0.0526 H 76 Eigenvalue sigma_zz -0.0490 H 76 Eigenvector sigma_zz -0.8826 0.0626 -0.4660 H 76 Anisotropy: -0.0403 J-coupling Total ************************************ ************************************ ************************************ H 76 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 76 Eigenvalue sigma_xx ************ H 76 Eigenvector sigma_xx -0.2322 -0.9204 0.3145 H 76 Eigenvalue sigma_yy ************ H 76 Eigenvector sigma_yy 0.8295 -0.3562 -0.4302 H 76 Eigenvalue sigma_zz ************ H 76 Eigenvector sigma_zz 0.5080 0.1610 0.8462 H 76 Anisotropy: ************ ============ Atom: H 77 ============ H 77 Coordinates -7.566 -1.556 8.038 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 77 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 77 Eigenvalue sigma_xx ************ H 77 Eigenvector sigma_xx 0.8423 0.5334 0.0774 H 77 Eigenvalue sigma_yy ************ H 77 Eigenvector sigma_yy -0.5181 0.7618 0.3888 H 77 Eigenvalue sigma_zz ************ H 77 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 H 77 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 77 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 77 Eigenvalue sigma_xx ************ H 77 Eigenvector sigma_xx -0.8308 -0.4501 -0.3274 H 77 Eigenvalue sigma_yy ************ H 77 Eigenvector sigma_yy 0.5557 -0.7042 -0.4419 H 77 Eigenvalue sigma_zz ************ H 77 Eigenvector sigma_zz 0.0316 0.5491 -0.8352 H 77 Anisotropy: ************ J-coupling Paramagnetic 0.0432 -0.0042 0.0479 -0.0001 0.0797 -0.0020 0.0602 0.0052 0.0080 H 77 Isotropic: 0.0437 10^19kg m^-2 s^-2 A^-2 H 77 Eigenvalue sigma_xx -0.0313 H 77 Eigenvector sigma_xx -0.5874 -0.0231 0.8090 H 77 Eigenvalue sigma_yy 0.0796 H 77 Eigenvector sigma_yy 0.2037 0.9632 0.1754 H 77 Eigenvalue sigma_zz 0.0827 H 77 Eigenvector sigma_zz -0.7833 0.2678 -0.5610 H 77 Anisotropy: 0.0585 J-coupling Diamagnetic -0.0348 0.0023 -0.0406 -0.0005 -0.0587 0.0005 -0.0411 -0.0018 -0.0019 H 77 Isotropic: -0.0318 10^19kg m^-2 s^-2 A^-2 H 77 Eigenvalue sigma_xx 0.0257 H 77 Eigenvector sigma_xx -0.5600 -0.0126 0.8284 H 77 Eigenvalue sigma_yy -0.0587 H 77 Eigenvector sigma_yy 0.0726 0.9953 0.0642 H 77 Eigenvalue sigma_zz -0.0624 H 77 Eigenvector sigma_zz -0.8253 0.0960 -0.5565 H 77 Anisotropy: -0.0459 J-coupling Total ************************************ ************************************ ************************************ H 77 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 77 Eigenvalue sigma_xx ************ H 77 Eigenvector sigma_xx -0.8151 -0.5214 -0.2525 H 77 Eigenvalue sigma_yy ************ H 77 Eigenvector sigma_yy 0.5789 -0.7144 -0.3930 H 77 Eigenvalue sigma_zz ************ H 77 Eigenvector sigma_zz 0.0245 -0.4665 0.8842 H 77 Anisotropy: ************ ============ Atom: H 78 ============ H 78 Coordinates -6.391 -2.898 6.315 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 78 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 78 Eigenvalue sigma_xx ************ H 78 Eigenvector sigma_xx 0.8409 0.5355 0.0783 H 78 Eigenvalue sigma_yy ************ H 78 Eigenvector sigma_yy -0.5203 0.7603 0.3888 H 78 Eigenvalue sigma_zz ************ H 78 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 78 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 78 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 78 Eigenvalue sigma_xx ************ H 78 Eigenvector sigma_xx 0.9751 0.2012 0.0929 H 78 Eigenvalue sigma_yy ************ H 78 Eigenvector sigma_yy -0.2212 0.8580 0.4637 H 78 Eigenvalue sigma_zz ************ H 78 Eigenvector sigma_zz 0.0136 -0.4727 0.8811 H 78 Anisotropy: ************ J-coupling Paramagnetic 0.0125 -0.0072 0.0429 -0.0198 0.0527 0.0153 0.0791 0.0066 0.0261 H 78 Isotropic: 0.0304 10^19kg m^-2 s^-2 A^-2 H 78 Eigenvalue sigma_xx -0.0452 H 78 Eigenvector sigma_xx 0.7346 0.1749 -0.6556 H 78 Eigenvalue sigma_yy 0.0558 H 78 Eigenvector sigma_yy -0.1078 0.9840 0.1418 H 78 Eigenvalue sigma_zz 0.0807 H 78 Eigenvector sigma_zz 0.6699 -0.0335 0.7417 H 78 Anisotropy: 0.0754 J-coupling Diamagnetic -0.0164 0.0091 -0.0420 0.0115 -0.0300 -0.0151 -0.0399 -0.0069 -0.0059 H 78 Isotropic: -0.0174 10^19kg m^-2 s^-2 A^-2 H 78 Eigenvalue sigma_xx -0.0336 H 78 Eigenvector sigma_xx -0.1343 0.9728 0.1887 H 78 Eigenvalue sigma_yy 0.0337 H 78 Eigenvector sigma_yy -0.6435 -0.2304 0.7299 H 78 Eigenvalue sigma_zz -0.0525 H 78 Eigenvector sigma_zz -0.7535 0.0234 -0.6570 H 78 Anisotropy: -0.0526 J-coupling Total ************************************ ************************************ ************************************ H 78 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 78 Eigenvalue sigma_xx ************ H 78 Eigenvector sigma_xx 0.9782 0.1929 0.0773 H 78 Eigenvalue sigma_yy ************ H 78 Eigenvector sigma_yy -0.2070 0.8697 0.4481 H 78 Eigenvalue sigma_zz ************ H 78 Eigenvector sigma_zz 0.0192 -0.4544 0.8906 H 78 Anisotropy: ************ ============ Atom: H 79 ============ H 79 Coordinates -3.935 -2.990 6.339 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 79 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 79 Eigenvalue sigma_xx ************ H 79 Eigenvector sigma_xx 0.8406 0.5359 0.0785 H 79 Eigenvalue sigma_yy ************ H 79 Eigenvector sigma_yy -0.5208 0.7600 0.3888 H 79 Eigenvalue sigma_zz ************ H 79 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 79 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 79 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 79 Eigenvalue sigma_xx ************ H 79 Eigenvector sigma_xx -0.9738 -0.0528 -0.2210 H 79 Eigenvalue sigma_yy ************ H 79 Eigenvector sigma_yy -0.1759 -0.4404 0.8804 H 79 Eigenvalue sigma_zz ************ H 79 Eigenvector sigma_zz 0.1438 -0.8963 -0.4196 H 79 Anisotropy: ************ J-coupling Paramagnetic 0.0183 -0.0047 0.0149 -0.0273 0.0124 0.0276 0.0884 0.0212 -0.0348 H 79 Isotropic: -0.0014 10^19kg m^-2 s^-2 A^-2 H 79 Eigenvalue sigma_xx 0.0220 H 79 Eigenvector sigma_xx 0.1363 -0.9492 -0.2838 H 79 Eigenvalue sigma_yy 0.0499 H 79 Eigenvector sigma_yy 0.8571 -0.0306 0.5142 H 79 Eigenvalue sigma_zz -0.0760 H 79 Eigenvector sigma_zz -0.4968 -0.3133 0.8093 H 79 Anisotropy: -0.1119 J-coupling Diamagnetic -0.0277 0.0060 -0.0196 0.0110 -0.0014 -0.0279 -0.0325 -0.0184 0.0346 H 79 Isotropic: 0.0018 10^19kg m^-2 s^-2 A^-2 H 79 Eigenvalue sigma_xx -0.0122 H 79 Eigenvector sigma_xx -0.1343 0.9157 0.3786 H 79 Eigenvalue sigma_yy -0.0372 H 79 Eigenvector sigma_yy 0.9404 -0.0027 0.3401 H 79 Eigenvalue sigma_zz 0.0548 H 79 Eigenvector sigma_zz -0.3124 -0.4017 0.8608 H 79 Anisotropy: 0.0795 J-coupling Total ************************************ ************************************ ************************************ H 79 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 79 Eigenvalue sigma_xx ************ H 79 Eigenvector sigma_xx 0.2754 -0.3784 0.8837 H 79 Eigenvalue sigma_yy ************ H 79 Eigenvector sigma_yy 0.9532 0.2270 -0.1999 H 79 Eigenvalue sigma_zz ************ H 79 Eigenvector sigma_zz -0.1249 0.8974 0.4232 H 79 Anisotropy: ************ ============ Atom: H 80 ============ H 80 Coordinates -2.648 -1.779 8.044 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 80 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 80 Eigenvalue sigma_xx ************ H 80 Eigenvector sigma_xx 0.8408 0.5356 0.0784 H 80 Eigenvalue sigma_yy ************ H 80 Eigenvector sigma_yy -0.5205 0.7602 0.3888 H 80 Eigenvalue sigma_zz ************ H 80 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 80 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 80 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 80 Eigenvalue sigma_xx ************ H 80 Eigenvector sigma_xx -0.8333 -0.0374 -0.5515 H 80 Eigenvalue sigma_yy ************ H 80 Eigenvector sigma_yy 0.3236 -0.8419 -0.4319 H 80 Eigenvalue sigma_zz ************ H 80 Eigenvector sigma_zz -0.4481 -0.5384 0.7137 H 80 Anisotropy: ************ J-coupling Paramagnetic 0.0470 0.0006 -0.0188 -0.0054 0.0558 0.0004 0.0458 0.0060 -0.0380 H 80 Isotropic: 0.0216 10^19kg m^-2 s^-2 A^-2 H 80 Eigenvalue sigma_xx -0.0402 H 80 Eigenvector sigma_xx -0.1538 -0.0370 0.9874 H 80 Eigenvalue sigma_yy 0.0486 H 80 Eigenvector sigma_yy 0.9565 0.2453 0.1582 H 80 Eigenvalue sigma_zz 0.0564 H 80 Eigenvector sigma_zz -0.2481 0.9687 -0.0023 H 80 Anisotropy: 0.0522 J-coupling Diamagnetic -0.0482 -0.0016 0.0123 -0.0011 -0.0454 -0.0030 -0.0159 -0.0084 0.0317 H 80 Isotropic: -0.0206 10^19kg m^-2 s^-2 A^-2 H 80 Eigenvalue sigma_xx 0.0322 H 80 Eigenvector sigma_xx -0.0212 -0.0726 0.9971 H 80 Eigenvalue sigma_yy -0.0451 H 80 Eigenvector sigma_yy -0.4270 0.9025 0.0566 H 80 Eigenvalue sigma_zz -0.0490 H 80 Eigenvector sigma_zz -0.9040 -0.4246 -0.0501 H 80 Anisotropy: -0.0425 J-coupling Total ************************************ ************************************ ************************************ H 80 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 80 Eigenvalue sigma_xx ************ H 80 Eigenvector sigma_xx 0.7105 -0.1349 0.6906 H 80 Eigenvalue sigma_yy ************ H 80 Eigenvector sigma_yy 0.2852 -0.8420 -0.4579 H 80 Eigenvalue sigma_zz ************ H 80 Eigenvector sigma_zz 0.6433 0.5223 -0.5598 H 80 Anisotropy: ************ ============ Atom: H 81 ============ H 81 Coordinates -5.208 0.036 12.616 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 81 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 81 Eigenvalue sigma_xx ************ H 81 Eigenvector sigma_xx 0.8410 0.5354 0.0782 H 81 Eigenvalue sigma_yy ************ H 81 Eigenvector sigma_yy -0.5203 0.7604 0.3888 H 81 Eigenvalue sigma_zz ************ H 81 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 81 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 81 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 81 Eigenvalue sigma_xx ************ H 81 Eigenvector sigma_xx 0.5516 0.6033 -0.5760 H 81 Eigenvalue sigma_yy ************ H 81 Eigenvector sigma_yy 0.6819 0.0715 0.7279 H 81 Eigenvalue sigma_zz ************ H 81 Eigenvector sigma_zz -0.4803 0.7943 0.3720 H 81 Anisotropy: ************ J-coupling Paramagnetic -0.0021 -0.0138 0.0383 0.0124 0.0476 -0.0026 0.0163 0.0082 0.0210 H 81 Isotropic: 0.0222 10^19kg m^-2 s^-2 A^-2 H 81 Eigenvalue sigma_xx -0.0202 H 81 Eigenvector sigma_xx -0.8324 -0.0310 0.5534 H 81 Eigenvalue sigma_yy 0.0387 H 81 Eigenvector sigma_yy 0.5465 -0.2124 0.8101 H 81 Eigenvalue sigma_zz 0.0480 H 81 Eigenvector sigma_zz -0.0925 -0.9767 -0.1937 H 81 Anisotropy: 0.0388 J-coupling Diamagnetic 0.0102 0.0043 -0.0238 -0.0065 -0.0360 0.0055 -0.0157 -0.0013 -0.0169 H 81 Isotropic: -0.0142 10^19kg m^-2 s^-2 A^-2 H 81 Eigenvalue sigma_xx 0.0207 H 81 Eigenvector sigma_xx 0.8835 -0.0345 -0.4671 H 81 Eigenvalue sigma_yy -0.0271 H 81 Eigenvector sigma_yy 0.4670 0.1433 0.8726 H 81 Eigenvalue sigma_zz -0.0363 H 81 Eigenvector sigma_zz -0.0369 0.9891 -0.1427 H 81 Anisotropy: -0.0330 J-coupling Total ************************************ ************************************ ************************************ H 81 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 81 Eigenvalue sigma_xx ************ H 81 Eigenvector sigma_xx -0.0528 -0.4363 0.8982 H 81 Eigenvalue sigma_yy ************ H 81 Eigenvector sigma_yy -0.8779 -0.4083 -0.2500 H 81 Eigenvalue sigma_zz ************ H 81 Eigenvector sigma_zz 0.4759 -0.8018 -0.3615 H 81 Anisotropy: ************ ============ Atom: H 82 ============ H 82 Coordinates -6.869 1.725 13.316 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 82 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 82 Eigenvalue sigma_xx ************ H 82 Eigenvector sigma_xx 0.8403 0.5363 0.0787 H 82 Eigenvalue sigma_yy ************ H 82 Eigenvector sigma_yy -0.5213 0.7597 0.3888 H 82 Eigenvalue sigma_zz ************ H 82 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 82 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 82 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 82 Eigenvalue sigma_xx ************ H 82 Eigenvector sigma_xx -0.0637 -0.2215 -0.9731 H 82 Eigenvalue sigma_yy ************ H 82 Eigenvector sigma_yy 0.9885 -0.1480 -0.0310 H 82 Eigenvalue sigma_zz ************ H 82 Eigenvector sigma_zz 0.1372 0.9639 -0.2284 H 82 Anisotropy: ************ J-coupling Paramagnetic 0.0025 -0.0317 0.0562 -0.0031 0.0065 0.0187 0.0230 0.0257 0.0026 H 82 Isotropic: 0.0039 10^19kg m^-2 s^-2 A^-2 H 82 Eigenvalue sigma_xx 0.0198 H 82 Eigenvector sigma_xx 0.4051 -0.8889 -0.2139 H 82 Eigenvalue sigma_yy 0.0426 H 82 Eigenvector sigma_yy 0.6683 0.1282 0.7328 H 82 Eigenvalue sigma_zz -0.0507 H 82 Eigenvector sigma_zz 0.6240 0.4398 -0.6460 H 82 Anisotropy: -0.0819 J-coupling Diamagnetic 0.0151 0.0133 -0.0288 0.0112 -0.0034 -0.0071 -0.0239 -0.0071 -0.0064 H 82 Isotropic: 0.0018 10^19kg m^-2 s^-2 A^-2 H 82 Eigenvalue sigma_xx -0.0081 H 82 Eigenvector sigma_xx 0.2394 -0.9443 -0.2260 H 82 Eigenvalue sigma_yy -0.0242 H 82 Eigenvector sigma_yy 0.5679 -0.0526 0.8214 H 82 Eigenvalue sigma_zz 0.0377 H 82 Eigenvector sigma_zz 0.7875 0.3250 -0.5237 H 82 Anisotropy: 0.0539 J-coupling Total ************************************ ************************************ ************************************ H 82 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 82 Eigenvalue sigma_xx ************ H 82 Eigenvector sigma_xx 0.1000 0.3102 0.9454 H 82 Eigenvalue sigma_yy ************ H 82 Eigenvector sigma_yy 0.9860 -0.1581 -0.0525 H 82 Eigenvalue sigma_zz ************ H 82 Eigenvector sigma_zz -0.1332 -0.9374 0.3217 H 82 Anisotropy: ************ ============ Atom: H 83 ============ H 83 Coordinates -7.159 3.787 11.969 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 83 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 83 Eigenvalue sigma_xx ************ H 83 Eigenvector sigma_xx 0.8428 0.5327 0.0771 H 83 Eigenvalue sigma_yy ************ H 83 Eigenvector sigma_yy -0.5174 0.7623 0.3888 H 83 Eigenvalue sigma_zz ************ H 83 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 83 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 83 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 83 Eigenvalue sigma_xx ************ H 83 Eigenvector sigma_xx -0.8538 -0.4207 0.3065 H 83 Eigenvalue sigma_yy ************ H 83 Eigenvector sigma_yy 0.4626 -0.8833 0.0763 H 83 Eigenvalue sigma_zz ************ H 83 Eigenvector sigma_zz -0.2386 -0.2069 -0.9488 H 83 Anisotropy: ************ J-coupling Paramagnetic 0.0530 -0.0085 0.0390 -0.0090 0.0158 0.0167 0.0292 0.0215 0.0191 H 83 Isotropic: 0.0293 10^19kg m^-2 s^-2 A^-2 H 83 Eigenvalue sigma_xx -0.0158 H 83 Eigenvector sigma_xx 0.4257 0.5513 -0.7175 H 83 Eigenvalue sigma_yy 0.0294 H 83 Eigenvector sigma_yy 0.3325 -0.8328 -0.4426 H 83 Eigenvalue sigma_zz 0.0743 H 83 Eigenvector sigma_zz -0.8415 -0.0502 -0.5379 H 83 Anisotropy: 0.0675 J-coupling Diamagnetic -0.0329 0.0000 -0.0222 0.0120 -0.0093 -0.0103 -0.0267 -0.0070 -0.0194 H 83 Isotropic: -0.0205 10^19kg m^-2 s^-2 A^-2 H 83 Eigenvalue sigma_xx 0.0063 H 83 Eigenvector sigma_xx -0.4984 -0.5590 0.6626 H 83 Eigenvalue sigma_yy -0.0164 H 83 Eigenvector sigma_yy 0.3473 -0.8291 -0.4382 H 83 Eigenvalue sigma_zz -0.0515 H 83 Eigenvector sigma_zz -0.7944 -0.0117 -0.6073 H 83 Anisotropy: -0.0464 J-coupling Total ************************************ ************************************ ************************************ H 83 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 83 Eigenvalue sigma_xx ************ H 83 Eigenvector sigma_xx -0.9119 -0.3197 0.2576 H 83 Eigenvalue sigma_yy ************ H 83 Eigenvector sigma_yy -0.2813 0.9435 0.1752 H 83 Eigenvalue sigma_zz ************ H 83 Eigenvector sigma_zz 0.2990 -0.0873 0.9502 H 83 Anisotropy: ************ ============ Atom: H 84 ============ H 84 Coordinates -5.765 4.192 10.007 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 84 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 84 Eigenvalue sigma_xx ************ H 84 Eigenvector sigma_xx 0.8409 0.5355 0.0783 H 84 Eigenvalue sigma_yy ************ H 84 Eigenvector sigma_yy -0.5204 0.7603 0.3888 H 84 Eigenvalue sigma_zz ************ H 84 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 84 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 84 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 84 Eigenvalue sigma_xx ************ H 84 Eigenvector sigma_xx 0.8735 0.4857 0.0335 H 84 Eigenvalue sigma_yy ************ H 84 Eigenvector sigma_yy -0.2353 0.4813 -0.8444 H 84 Eigenvalue sigma_zz ************ H 84 Eigenvector sigma_zz -0.4262 0.7297 0.5347 H 84 Anisotropy: ************ J-coupling Paramagnetic 0.0667 -0.0022 0.0287 -0.0055 0.0576 0.0068 0.0458 0.0072 0.0283 H 84 Isotropic: 0.0509 10^19kg m^-2 s^-2 A^-2 H 84 Eigenvalue sigma_xx 0.0044 H 84 Eigenvector sigma_xx -0.5143 -0.1479 0.8448 H 84 Eigenvalue sigma_yy 0.0588 H 84 Eigenvector sigma_yy -0.0870 0.9889 0.1202 H 84 Eigenvalue sigma_zz 0.0894 H 84 Eigenvector sigma_zz -0.8532 -0.0117 -0.5214 H 84 Anisotropy: 0.0578 J-coupling Diamagnetic -0.0541 -0.0008 -0.0213 0.0062 -0.0437 -0.0049 -0.0338 -0.0035 -0.0204 H 84 Isotropic: -0.0394 10^19kg m^-2 s^-2 A^-2 H 84 Eigenvalue sigma_xx -0.0043 H 84 Eigenvector sigma_xx -0.4860 -0.1258 0.8649 H 84 Eigenvalue sigma_yy -0.0444 H 84 Eigenvector sigma_yy -0.0516 0.9920 0.1153 H 84 Eigenvalue sigma_zz -0.0696 H 84 Eigenvector sigma_zz -0.8724 0.0114 -0.4886 H 84 Anisotropy: -0.0453 J-coupling Total ************************************ ************************************ ************************************ H 84 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 84 Eigenvalue sigma_xx ************ H 84 Eigenvector sigma_xx 0.8732 0.4863 0.0334 H 84 Eigenvalue sigma_yy ************ H 84 Eigenvector sigma_yy -0.2258 0.4641 -0.8565 H 84 Eigenvalue sigma_zz ************ H 84 Eigenvector sigma_zz -0.4320 0.7403 0.5151 H 84 Anisotropy: ************ ============ Atom: H 85 ============ H 85 Coordinates -4.112 2.495 9.303 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 85 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 85 Eigenvalue sigma_xx ************ H 85 Eigenvector sigma_xx 0.8429 0.5326 0.0770 H 85 Eigenvalue sigma_yy ************ H 85 Eigenvector sigma_yy -0.5173 0.7624 0.3888 H 85 Eigenvalue sigma_zz ************ H 85 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 85 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 85 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 85 Eigenvalue sigma_xx ************ H 85 Eigenvector sigma_xx -0.7656 -0.6358 -0.0985 H 85 Eigenvalue sigma_yy ************ H 85 Eigenvector sigma_yy 0.6430 -0.7612 -0.0843 H 85 Eigenvalue sigma_zz ************ H 85 Eigenvector sigma_zz 0.0214 0.1279 -0.9916 H 85 Anisotropy: ************ J-coupling Paramagnetic 0.0585 -0.0026 0.0212 -0.0018 0.0682 0.0000 0.0472 -0.0017 0.0158 H 85 Isotropic: 0.0475 10^19kg m^-2 s^-2 A^-2 H 85 Eigenvalue sigma_xx -0.0031 H 85 Eigenvector sigma_xx -0.4853 -0.0047 0.8743 H 85 Eigenvalue sigma_yy 0.0677 H 85 Eigenvector sigma_yy -0.2026 -0.9722 -0.1177 H 85 Eigenvalue sigma_zz 0.0780 H 85 Eigenvector sigma_zz 0.8506 -0.2343 0.4708 H 85 Anisotropy: 0.0457 J-coupling Diamagnetic -0.0512 0.0011 -0.0185 0.0029 -0.0552 0.0001 -0.0301 0.0013 -0.0079 H 85 Isotropic: -0.0381 10^19kg m^-2 s^-2 A^-2 H 85 Eigenvalue sigma_xx 0.0030 H 85 Eigenvector sigma_xx -0.4091 -0.0036 0.9125 H 85 Eigenvalue sigma_yy -0.0546 H 85 Eigenvector sigma_yy -0.2431 -0.9634 -0.1128 H 85 Eigenvalue sigma_zz -0.0627 H 85 Eigenvector sigma_zz 0.8795 -0.2680 0.3933 H 85 Anisotropy: -0.0369 J-coupling Total ************************************ ************************************ ************************************ H 85 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 85 Eigenvalue sigma_xx ************ H 85 Eigenvector sigma_xx -0.7647 -0.6366 -0.0996 H 85 Eigenvalue sigma_yy ************ H 85 Eigenvector sigma_yy 0.6444 -0.7543 -0.1260 H 85 Eigenvalue sigma_zz ************ H 85 Eigenvector sigma_zz -0.0051 0.1606 -0.9870 H 85 Anisotropy: ************ ============ Atom: H 86 ============ H 86 Coordinates -4.781 -2.656 10.979 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 86 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 86 Eigenvalue sigma_xx ************ H 86 Eigenvector sigma_xx 0.8414 0.5348 0.0780 H 86 Eigenvalue sigma_yy ************ H 86 Eigenvector sigma_yy -0.5196 0.7608 0.3888 H 86 Eigenvalue sigma_zz ************ H 86 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 86 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 86 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 86 Eigenvalue sigma_xx ************ H 86 Eigenvector sigma_xx 0.8966 0.4332 -0.0914 H 86 Eigenvalue sigma_yy ************ H 86 Eigenvector sigma_yy 0.3679 -0.8439 -0.3905 H 86 Eigenvalue sigma_zz ************ H 86 Eigenvector sigma_zz -0.2463 0.3165 -0.9160 H 86 Anisotropy: ************ J-coupling Paramagnetic 0.0376 -0.0027 0.0231 0.0054 0.0605 -0.0013 0.0398 0.0029 0.0100 H 86 Isotropic: 0.0360 10^19kg m^-2 s^-2 A^-2 H 86 Eigenvalue sigma_xx -0.0105 H 86 Eigenvector sigma_xx -0.5465 0.0011 0.8375 H 86 Eigenvalue sigma_yy 0.0574 H 86 Eigenvector sigma_yy 0.7496 -0.4452 0.4897 H 86 Eigenvalue sigma_zz 0.0613 H 86 Eigenvector sigma_zz 0.3734 0.8954 0.2424 H 86 Anisotropy: 0.0379 J-coupling Diamagnetic -0.0290 -0.0012 -0.0162 -0.0047 -0.0457 0.0017 -0.0310 0.0008 -0.0058 H 86 Isotropic: -0.0268 10^19kg m^-2 s^-2 A^-2 H 86 Eigenvalue sigma_xx 0.0091 H 86 Eigenvector sigma_xx -0.5298 0.0481 0.8468 H 86 Eigenvalue sigma_yy -0.0426 H 86 Eigenvector sigma_yy -0.7221 0.4981 -0.4801 H 86 Eigenvalue sigma_zz -0.0468 H 86 Eigenvector sigma_zz -0.4448 -0.8658 -0.2291 H 86 Anisotropy: -0.0301 J-coupling Total ************************************ ************************************ ************************************ H 86 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 86 Eigenvalue sigma_xx ************ H 86 Eigenvector sigma_xx 0.8965 0.4332 -0.0923 H 86 Eigenvalue sigma_yy ************ H 86 Eigenvector sigma_yy 0.3676 -0.8440 -0.3905 H 86 Eigenvalue sigma_zz ************ H 86 Eigenvector sigma_zz -0.2471 0.3161 -0.9160 H 86 Anisotropy: ************ ============ Atom: H 87 ============ H 87 Coordinates -4.545 -4.105 12.943 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 87 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 87 Eigenvalue sigma_xx ************ H 87 Eigenvector sigma_xx 0.8420 0.5338 0.0775 H 87 Eigenvalue sigma_yy ************ H 87 Eigenvector sigma_yy -0.5186 0.7615 0.3888 H 87 Eigenvalue sigma_zz ************ H 87 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 H 87 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 87 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 87 Eigenvalue sigma_xx ************ H 87 Eigenvector sigma_xx 0.8173 -0.4375 0.3749 H 87 Eigenvalue sigma_yy ************ H 87 Eigenvector sigma_yy 0.1250 0.7699 0.6258 H 87 Eigenvalue sigma_zz ************ H 87 Eigenvector sigma_zz -0.5624 -0.4646 0.6839 H 87 Anisotropy: ************ J-coupling Paramagnetic 0.0161 -0.0046 0.0204 0.0169 0.0410 -0.0071 0.0130 0.0015 0.0436 H 87 Isotropic: 0.0336 10^19kg m^-2 s^-2 A^-2 H 87 Eigenvalue sigma_xx 0.0069 H 87 Eigenvector sigma_xx -0.8875 0.1941 0.4180 H 87 Eigenvalue sigma_yy 0.0424 H 87 Eigenvector sigma_yy 0.1716 0.9809 -0.0912 H 87 Eigenvalue sigma_zz 0.0514 H 87 Eigenvector sigma_zz 0.4277 0.0092 0.9039 H 87 Anisotropy: 0.0268 J-coupling Diamagnetic -0.0096 -0.0009 -0.0118 -0.0148 -0.0307 0.0082 -0.0126 0.0023 -0.0325 H 87 Isotropic: -0.0243 10^19kg m^-2 s^-2 A^-2 H 87 Eigenvalue sigma_xx -0.0014 H 87 Eigenvector sigma_xx -0.8692 0.3025 0.3912 H 87 Eigenvalue sigma_yy -0.0331 H 87 Eigenvector sigma_yy -0.3951 -0.9005 -0.1817 H 87 Eigenvalue sigma_zz -0.0383 H 87 Eigenvector sigma_zz 0.2973 -0.3125 0.9022 H 87 Anisotropy: -0.0211 J-coupling Total ************************************ ************************************ ************************************ H 87 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 87 Eigenvalue sigma_xx ************ H 87 Eigenvector sigma_xx 0.6987 -0.6425 0.3146 H 87 Eigenvalue sigma_yy ************ H 87 Eigenvector sigma_yy 0.2678 0.6427 0.7177 H 87 Eigenvalue sigma_zz ************ H 87 Eigenvector sigma_zz -0.6634 -0.4172 0.6212 H 87 Anisotropy: ************ ============ Atom: H 88 ============ H 88 Coordinates -2.895 -3.581 14.692 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 88 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 88 Eigenvalue sigma_xx ************ H 88 Eigenvector sigma_xx 0.8412 0.5351 0.0781 H 88 Eigenvalue sigma_yy ************ H 88 Eigenvector sigma_yy -0.5200 0.7606 0.3888 H 88 Eigenvalue sigma_zz ************ H 88 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 88 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 88 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 88 Eigenvalue sigma_xx ************ H 88 Eigenvector sigma_xx -0.0279 -0.9304 0.3655 H 88 Eigenvalue sigma_yy ************ H 88 Eigenvector sigma_yy 0.8963 -0.1851 -0.4029 H 88 Eigenvalue sigma_zz ************ H 88 Eigenvector sigma_zz 0.4425 0.3164 0.8391 H 88 Anisotropy: ************ J-coupling Paramagnetic -0.0156 -0.0023 -0.0005 0.0069 0.0684 -0.0016 -0.0258 -0.0006 0.0880 H 88 Isotropic: 0.0469 10^19kg m^-2 s^-2 A^-2 H 88 Eigenvalue sigma_xx -0.0173 H 88 Eigenvector sigma_xx -0.9920 0.0251 -0.1236 H 88 Eigenvalue sigma_yy 0.0684 H 88 Eigenvector sigma_yy -0.0168 -0.9976 -0.0673 H 88 Eigenvalue sigma_zz 0.0897 H 88 Eigenvector sigma_zz 0.1250 0.0647 -0.9900 H 88 Anisotropy: 0.0642 J-coupling Diamagnetic 0.0153 0.0004 -0.0013 -0.0078 -0.0470 0.0035 0.0185 0.0018 -0.0601 H 88 Isotropic: -0.0306 10^19kg m^-2 s^-2 A^-2 H 88 Eigenvalue sigma_xx 0.0164 H 88 Eigenvector sigma_xx 0.9926 -0.0528 0.1098 H 88 Eigenvalue sigma_yy -0.0466 H 88 Eigenvector sigma_yy -0.0289 -0.9775 -0.2090 H 88 Eigenvalue sigma_zz -0.0617 H 88 Eigenvector sigma_zz -0.1184 -0.2043 0.9717 H 88 Anisotropy: -0.0466 J-coupling Total ************************************ ************************************ ************************************ H 88 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 88 Eigenvalue sigma_xx ************ H 88 Eigenvector sigma_xx -0.0508 -0.9372 0.3451 H 88 Eigenvalue sigma_yy ************ H 88 Eigenvector sigma_yy 0.8959 -0.1955 -0.3990 H 88 Eigenvalue sigma_zz ************ H 88 Eigenvector sigma_zz 0.4414 0.2889 0.8496 H 88 Anisotropy: ************ ============ Atom: H 89 ============ H 89 Coordinates -1.409 -1.636 14.421 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 89 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 89 Eigenvalue sigma_xx ************ H 89 Eigenvector sigma_xx 0.8407 0.5358 0.0784 H 89 Eigenvalue sigma_yy ************ H 89 Eigenvector sigma_yy -0.5207 0.7601 0.3888 H 89 Eigenvalue sigma_zz ************ H 89 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 89 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 89 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 89 Eigenvalue sigma_xx ************ H 89 Eigenvector sigma_xx 0.3415 0.4563 0.8217 H 89 Eigenvalue sigma_yy ************ H 89 Eigenvector sigma_yy -0.9120 0.3722 0.1724 H 89 Eigenvalue sigma_zz ************ H 89 Eigenvector sigma_zz -0.2272 -0.8083 0.5432 H 89 Anisotropy: ************ J-coupling Paramagnetic -0.0300 0.0047 -0.0268 0.0004 0.0977 -0.0001 -0.0451 -0.0011 0.0948 H 89 Isotropic: 0.0542 10^19kg m^-2 s^-2 A^-2 H 89 Eigenvalue sigma_xx -0.0396 H 89 Eigenvector sigma_xx 0.9660 -0.0167 0.2582 H 89 Eigenvalue sigma_yy 0.0975 H 89 Eigenvector sigma_yy -0.0293 0.9844 0.1735 H 89 Eigenvalue sigma_zz 0.1046 H 89 Eigenvector sigma_zz -0.2571 -0.1752 0.9504 H 89 Anisotropy: 0.0757 J-coupling Diamagnetic 0.0277 0.0008 0.0111 0.0001 -0.0631 -0.0003 0.0330 0.0011 -0.0600 H 89 Isotropic: -0.0318 10^19kg m^-2 s^-2 A^-2 H 89 Eigenvalue sigma_xx 0.0329 H 89 Eigenvector sigma_xx -0.9730 -0.0052 -0.2305 H 89 Eigenvalue sigma_yy -0.0630 H 89 Eigenvector sigma_yy 0.0359 -0.9910 -0.1293 H 89 Eigenvalue sigma_zz -0.0652 H 89 Eigenvector sigma_zz -0.2278 -0.1341 0.9644 H 89 Anisotropy: -0.0502 J-coupling Total ************************************ ************************************ ************************************ H 89 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 89 Eigenvalue sigma_xx ************ H 89 Eigenvector sigma_xx 0.3959 0.5802 0.7117 H 89 Eigenvalue sigma_yy ************ H 89 Eigenvector sigma_yy -0.9036 0.3844 0.1893 H 89 Eigenvalue sigma_zz ************ H 89 Eigenvector sigma_zz -0.1637 -0.7180 0.6765 H 89 Anisotropy: ************ ============ Atom: H 90 ============ H 90 Coordinates -1.625 -0.182 12.459 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 90 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 90 Eigenvalue sigma_xx ************ H 90 Eigenvector sigma_xx 0.8395 0.5376 0.0792 H 90 Eigenvalue sigma_yy ************ H 90 Eigenvector sigma_yy -0.5226 0.7588 0.3887 H 90 Eigenvalue sigma_zz ************ H 90 Eigenvector sigma_zz 0.1489 -0.3677 0.9179 H 90 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 90 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 90 Eigenvalue sigma_xx ************ H 90 Eigenvector sigma_xx -0.5114 -0.8477 -0.1410 H 90 Eigenvalue sigma_yy ************ H 90 Eigenvector sigma_yy -0.1157 0.2305 -0.9662 H 90 Eigenvalue sigma_zz ************ H 90 Eigenvector sigma_zz 0.8515 -0.4778 -0.2159 H 90 Anisotropy: ************ J-coupling Paramagnetic 0.0084 0.0064 -0.0193 -0.0048 0.0908 0.0060 -0.0307 0.0034 0.0602 H 90 Isotropic: 0.0532 10^19kg m^-2 s^-2 A^-2 H 90 Eigenvalue sigma_xx -0.0017 H 90 Eigenvector sigma_xx -0.9265 0.0267 -0.3754 H 90 Eigenvalue sigma_yy 0.0695 H 90 Eigenvector sigma_yy -0.3736 -0.1857 0.9088 H 90 Eigenvalue sigma_zz 0.0917 H 90 Eigenvector sigma_zz 0.0454 -0.9823 -0.1820 H 90 Anisotropy: 0.0578 J-coupling Diamagnetic -0.0019 -0.0025 0.0075 0.0065 -0.0581 -0.0036 0.0168 -0.0018 -0.0350 H 90 Isotropic: -0.0317 10^19kg m^-2 s^-2 A^-2 H 90 Eigenvalue sigma_xx 0.0021 H 90 Eigenvector sigma_xx 0.9505 0.0176 0.3102 H 90 Eigenvalue sigma_yy -0.0385 H 90 Eigenvector sigma_yy -0.3035 -0.1613 0.9391 H 90 Eigenvalue sigma_zz -0.0587 H 90 Eigenvector sigma_zz -0.0666 0.9868 0.1479 H 90 Anisotropy: -0.0405 J-coupling Total ************************************ ************************************ ************************************ H 90 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 90 Eigenvalue sigma_xx ************ H 90 Eigenvector sigma_xx -0.5113 -0.8477 -0.1412 H 90 Eigenvalue sigma_yy ************ H 90 Eigenvector sigma_yy -0.1152 0.2304 -0.9662 H 90 Eigenvalue sigma_zz ************ H 90 Eigenvector sigma_zz 0.8517 -0.4777 -0.2155 H 90 Anisotropy: ************ ============ Atom: H 91 ============ H 91 Coordinates 8.639 -1.147 2.250 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 91 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 91 Eigenvalue sigma_xx ************ H 91 Eigenvector sigma_xx 0.8425 0.5331 0.0772 H 91 Eigenvalue sigma_yy ************ H 91 Eigenvector sigma_yy -0.5178 0.7621 0.3888 H 91 Eigenvalue sigma_zz ************ H 91 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 91 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 91 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 91 Eigenvalue sigma_xx ************ H 91 Eigenvector sigma_xx -0.3819 0.8600 0.3384 H 91 Eigenvalue sigma_yy ************ H 91 Eigenvector sigma_yy 0.8413 0.4750 -0.2579 H 91 Eigenvalue sigma_zz ************ H 91 Eigenvector sigma_zz 0.3826 -0.1862 0.9050 H 91 Anisotropy: ************ J-coupling Paramagnetic -0.0524 0.0048 0.0005 -0.0019 0.0666 -0.0010 0.0260 -0.0067 0.0851 H 91 Isotropic: 0.0331 10^19kg m^-2 s^-2 A^-2 H 91 Eigenvalue sigma_xx -0.0536 H 91 Eigenvector sigma_xx 0.9953 -0.0153 -0.0953 H 91 Eigenvalue sigma_yy 0.0659 H 91 Eigenvector sigma_yy 0.0320 0.9838 0.1763 H 91 Eigenvalue sigma_zz 0.0870 H 91 Eigenvector sigma_zz -0.0910 0.1786 -0.9797 H 91 Anisotropy: 0.0809 J-coupling Diamagnetic 0.0385 0.0001 -0.0075 0.0030 -0.0344 0.0017 -0.0124 0.0021 -0.0388 H 91 Isotropic: -0.0116 10^19kg m^-2 s^-2 A^-2 H 91 Eigenvalue sigma_xx -0.0337 H 91 Eigenvector sigma_xx 0.0223 0.9502 0.3107 H 91 Eigenvalue sigma_yy 0.0398 H 91 Eigenvector sigma_yy 0.9920 0.0176 -0.1251 H 91 Eigenvalue sigma_zz -0.0408 H 91 Eigenvector sigma_zz -0.1243 0.3110 -0.9422 H 91 Anisotropy: -0.0438 J-coupling Total ************************************ ************************************ ************************************ H 91 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 91 Eigenvalue sigma_xx ************ H 91 Eigenvector sigma_xx -0.3748 0.8648 0.3342 H 91 Eigenvalue sigma_yy ************ H 91 Eigenvector sigma_yy 0.8402 0.4692 -0.2717 H 91 Eigenvalue sigma_zz ************ H 91 Eigenvector sigma_zz 0.3918 -0.1789 0.9025 H 91 Anisotropy: ************ ============ Atom: H 92 ============ H 92 Coordinates 8.936 0.978 1.033 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 92 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 92 Eigenvalue sigma_xx ************ H 92 Eigenvector sigma_xx 0.8422 0.5336 0.0774 H 92 Eigenvalue sigma_yy ************ H 92 Eigenvector sigma_yy -0.5183 0.7617 0.3888 H 92 Eigenvalue sigma_zz ************ H 92 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 H 92 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 92 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 92 Eigenvalue sigma_xx ************ H 92 Eigenvector sigma_xx -0.1614 -0.9434 -0.2897 H 92 Eigenvalue sigma_yy ************ H 92 Eigenvector sigma_yy -0.7687 -0.0639 0.6364 H 92 Eigenvalue sigma_zz ************ H 92 Eigenvector sigma_zz -0.6189 0.3254 -0.7149 H 92 Anisotropy: ************ J-coupling Paramagnetic -0.0478 0.0211 -0.0132 0.0275 0.0633 0.0040 -0.0002 -0.0111 0.1056 H 92 Isotropic: 0.0404 10^19kg m^-2 s^-2 A^-2 H 92 Eigenvalue sigma_xx -0.0531 H 92 Eigenvector sigma_xx 0.9785 -0.2031 0.0367 H 92 Eigenvalue sigma_yy 0.0678 H 92 Eigenvector sigma_yy -0.1970 -0.9722 -0.1266 H 92 Eigenvalue sigma_zz 0.1064 H 92 Eigenvector sigma_zz -0.0613 -0.1166 0.9913 H 92 Anisotropy: 0.0991 J-coupling Diamagnetic 0.0373 -0.0099 0.0006 -0.0154 -0.0306 0.0012 0.0030 0.0036 -0.0494 H 92 Isotropic: -0.0142 10^19kg m^-2 s^-2 A^-2 H 92 Eigenvalue sigma_xx -0.0325 H 92 Eigenvector sigma_xx 0.1726 0.9722 0.1580 H 92 Eigenvalue sigma_yy 0.0397 H 92 Eigenvector sigma_yy 0.9841 -0.1771 0.0150 H 92 Eigenvalue sigma_zz -0.0498 H 92 Eigenvector sigma_zz -0.0426 -0.1529 0.9873 H 92 Anisotropy: -0.0534 J-coupling Total ************************************ ************************************ ************************************ H 92 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 92 Eigenvalue sigma_xx ************ H 92 Eigenvector sigma_xx -0.1643 -0.9434 -0.2881 H 92 Eigenvalue sigma_yy ************ H 92 Eigenvector sigma_yy -0.7276 -0.0813 0.6812 H 92 Eigenvalue sigma_zz ************ H 92 Eigenvector sigma_zz -0.6661 0.3215 -0.6730 H 92 Anisotropy: ************ ============ Atom: H 93 ============ H 93 Coordinates 7.189 1.760 -0.507 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 93 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 93 Eigenvalue sigma_xx ************ H 93 Eigenvector sigma_xx 0.8427 0.5328 0.0771 H 93 Eigenvalue sigma_yy ************ H 93 Eigenvector sigma_yy -0.5174 0.7623 0.3888 H 93 Eigenvalue sigma_zz ************ H 93 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 93 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 93 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 93 Eigenvalue sigma_xx ************ H 93 Eigenvector sigma_xx 0.5212 0.7902 0.3224 H 93 Eigenvalue sigma_yy ************ H 93 Eigenvector sigma_yy -0.4389 0.5722 -0.6928 H 93 Eigenvalue sigma_zz ************ H 93 Eigenvector sigma_zz -0.7319 0.2196 0.6450 H 93 Anisotropy: ************ J-coupling Paramagnetic -0.0189 -0.0010 0.0012 -0.0035 0.0707 0.0092 -0.0123 0.0025 0.1031 H 93 Isotropic: 0.0516 10^19kg m^-2 s^-2 A^-2 H 93 Eigenvalue sigma_xx -0.0192 H 93 Eigenvector sigma_xx 0.9988 0.0217 0.0444 H 93 Eigenvalue sigma_yy 0.0697 H 93 Eigenvector sigma_yy -0.0137 0.9847 -0.1738 H 93 Eigenvalue sigma_zz 0.1044 H 93 Eigenvector sigma_zz -0.0475 0.1730 0.9838 H 93 Anisotropy: 0.0792 J-coupling Diamagnetic 0.0179 -0.0002 -0.0013 0.0082 -0.0537 -0.0019 0.0080 -0.0019 -0.0714 H 93 Isotropic: -0.0357 10^19kg m^-2 s^-2 A^-2 H 93 Eigenvalue sigma_xx 0.0183 H 93 Eigenvector sigma_xx -0.9978 -0.0548 -0.0361 H 93 Eigenvalue sigma_yy -0.0537 H 93 Eigenvector sigma_yy -0.0503 0.9920 -0.1155 H 93 Eigenvalue sigma_zz -0.0718 H 93 Eigenvector sigma_zz -0.0422 0.1134 0.9927 H 93 Anisotropy: -0.0541 J-coupling Total ************************************ ************************************ ************************************ H 93 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 93 Eigenvalue sigma_xx ************ H 93 Eigenvector sigma_xx -0.5300 -0.7833 -0.3249 H 93 Eigenvalue sigma_yy ************ H 93 Eigenvector sigma_yy 0.3600 -0.5547 0.7501 H 93 Eigenvalue sigma_zz ************ H 93 Eigenvector sigma_zz -0.7678 0.2806 0.5760 H 93 Anisotropy: ************ ============ Atom: H 94 ============ H 94 Coordinates 5.194 0.398 -0.917 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 94 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 94 Eigenvalue sigma_xx ************ H 94 Eigenvector sigma_xx 0.8427 0.5329 0.0771 H 94 Eigenvalue sigma_yy ************ H 94 Eigenvector sigma_yy -0.5176 0.7622 0.3888 H 94 Eigenvalue sigma_zz ************ H 94 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 94 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 94 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 94 Eigenvalue sigma_xx ************ H 94 Eigenvector sigma_xx 0.9153 0.3926 -0.0897 H 94 Eigenvalue sigma_yy ************ H 94 Eigenvector sigma_yy -0.2871 0.4799 -0.8290 H 94 Eigenvalue sigma_zz ************ H 94 Eigenvector sigma_zz -0.2825 0.7845 0.5520 H 94 Anisotropy: ************ J-coupling Paramagnetic -0.0363 -0.0219 0.0312 -0.0055 0.0322 0.0119 0.0166 0.0101 0.0464 H 94 Isotropic: 0.0141 10^19kg m^-2 s^-2 A^-2 H 94 Eigenvalue sigma_xx 0.0331 H 94 Eigenvector sigma_xx 0.2748 -0.9233 0.2684 H 94 Eigenvalue sigma_yy -0.0460 H 94 Eigenvector sigma_yy 0.9420 0.2026 -0.2676 H 94 Eigenvalue sigma_zz 0.0553 H 94 Eigenvector sigma_zz 0.1927 0.3263 0.9254 H 94 Anisotropy: 0.0618 J-coupling Diamagnetic 0.0354 0.0070 -0.0130 0.0109 -0.0298 -0.0026 -0.0177 -0.0037 -0.0358 H 94 Isotropic: -0.0101 10^19kg m^-2 s^-2 A^-2 H 94 Eigenvalue sigma_xx -0.0308 H 94 Eigenvector sigma_xx 0.1614 -0.9791 0.1234 H 94 Eigenvalue sigma_yy -0.0392 H 94 Eigenvector sigma_yy 0.1820 0.1524 0.9714 H 94 Eigenvalue sigma_zz 0.0399 H 94 Eigenvector sigma_zz -0.9700 -0.1344 0.2028 H 94 Anisotropy: 0.0749 J-coupling Total ************************************ ************************************ ************************************ H 94 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 94 Eigenvalue sigma_xx ************ H 94 Eigenvector sigma_xx 0.9117 0.3997 -0.0945 H 94 Eigenvalue sigma_yy ************ H 94 Eigenvector sigma_yy -0.2849 0.4495 -0.8466 H 94 Eigenvalue sigma_zz ************ H 94 Eigenvector sigma_zz -0.2959 0.7988 0.5237 H 94 Anisotropy: ************ ============ Atom: H 95 ============ H 95 Coordinates 4.894 -1.740 0.247 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 95 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 95 Eigenvalue sigma_xx ************ H 95 Eigenvector sigma_xx 0.8426 0.5331 0.0772 H 95 Eigenvalue sigma_yy ************ H 95 Eigenvector sigma_yy -0.5178 0.7621 0.3888 H 95 Eigenvalue sigma_zz ************ H 95 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 95 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 95 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 95 Eigenvalue sigma_xx ************ H 95 Eigenvector sigma_xx 0.9474 0.2262 -0.2263 H 95 Eigenvalue sigma_yy ************ H 95 Eigenvector sigma_yy 0.2603 -0.9561 0.1344 H 95 Eigenvalue sigma_zz ************ H 95 Eigenvector sigma_zz 0.1860 0.1862 0.9647 H 95 Anisotropy: ************ J-coupling Paramagnetic -0.0644 -0.0132 0.0304 0.0227 0.0143 0.0060 -0.0034 0.0033 0.0423 H 95 Isotropic: -0.0026 10^19kg m^-2 s^-2 A^-2 H 95 Eigenvalue sigma_xx 0.0136 H 95 Eigenvector sigma_xx -0.0305 -0.9846 0.1724 H 95 Eigenvalue sigma_yy 0.0449 H 95 Eigenvector sigma_yy -0.1278 -0.1673 -0.9776 H 95 Eigenvalue sigma_zz -0.0663 H 95 Eigenvector sigma_zz 0.9913 -0.0518 -0.1207 H 95 Anisotropy: -0.0956 J-coupling Diamagnetic 0.0534 -0.0026 -0.0088 -0.0159 -0.0226 0.0021 0.0010 0.0019 -0.0371 H 95 Isotropic: -0.0021 10^19kg m^-2 s^-2 A^-2 H 95 Eigenvalue sigma_xx -0.0236 H 95 Eigenvector sigma_xx 0.1245 0.9862 0.1089 H 95 Eigenvalue sigma_yy -0.0374 H 95 Eigenvector sigma_yy 0.0308 -0.1136 0.9931 H 95 Eigenvalue sigma_zz 0.0547 H 95 Eigenvector sigma_zz 0.9917 -0.1202 -0.0445 H 95 Anisotropy: 0.0852 J-coupling Total ************************************ ************************************ ************************************ H 95 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 95 Eigenvalue sigma_xx ************ H 95 Eigenvector sigma_xx 0.9468 0.2281 -0.2269 H 95 Eigenvalue sigma_yy ************ H 95 Eigenvector sigma_yy 0.2650 -0.9528 0.1479 H 95 Eigenvalue sigma_zz ************ H 95 Eigenvector sigma_zz 0.1825 0.2002 0.9626 H 95 Anisotropy: ************ ============ Atom: H 96 ============ H 96 Coordinates 6.716 -1.201 4.316 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 96 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 96 Eigenvalue sigma_xx ************ H 96 Eigenvector sigma_xx 0.8439 0.5310 0.0763 H 96 Eigenvalue sigma_yy ************ H 96 Eigenvector sigma_yy -0.5156 0.7635 0.3889 H 96 Eigenvalue sigma_zz ************ H 96 Eigenvector sigma_zz 0.1482 -0.3675 0.9181 H 96 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 96 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 96 Eigenvalue sigma_xx ************ H 96 Eigenvector sigma_xx -0.9747 0.0519 0.2176 H 96 Eigenvalue sigma_yy ************ H 96 Eigenvector sigma_yy 0.0834 0.9869 0.1380 H 96 Eigenvalue sigma_zz ************ H 96 Eigenvector sigma_zz 0.2076 -0.1527 0.9662 H 96 Anisotropy: ************ J-coupling Paramagnetic -0.0157 -0.0051 0.0055 0.0086 0.0700 -0.0023 -0.0046 0.0001 0.0585 H 96 Isotropic: 0.0376 10^19kg m^-2 s^-2 A^-2 H 96 Eigenvalue sigma_xx -0.0157 H 96 Eigenvector sigma_xx 0.9998 -0.0206 -0.0062 H 96 Eigenvalue sigma_yy 0.0584 H 96 Eigenvector sigma_yy -0.0081 -0.0916 -0.9958 H 96 Eigenvalue sigma_zz 0.0701 H 96 Eigenvector sigma_zz 0.0200 0.9956 -0.0917 H 96 Anisotropy: 0.0488 J-coupling Diamagnetic 0.0107 0.0008 -0.0019 -0.0091 -0.0571 0.0051 0.0086 0.0000 -0.0434 H 96 Isotropic: -0.0299 10^19kg m^-2 s^-2 A^-2 H 96 Eigenvalue sigma_xx 0.0111 H 96 Eigenvector sigma_xx -0.9966 0.0590 -0.0580 H 96 Eigenvalue sigma_yy -0.0431 H 96 Eigenvector sigma_yy 0.0458 -0.1910 -0.9805 H 96 Eigenvalue sigma_zz -0.0579 H 96 Eigenvector sigma_zz -0.0689 -0.9798 0.1876 H 96 Anisotropy: -0.0419 J-coupling Total ************************************ ************************************ ************************************ H 96 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 96 Eigenvalue sigma_xx ************ H 96 Eigenvector sigma_xx -0.9746 0.0528 0.2178 H 96 Eigenvalue sigma_yy ************ H 96 Eigenvector sigma_yy 0.0847 0.9865 0.1399 H 96 Eigenvalue sigma_zz ************ H 96 Eigenvector sigma_zz 0.2074 -0.1548 0.9659 H 96 Anisotropy: ************ ============ Atom: H 97 ============ H 97 Coordinates 7.761 -1.332 6.547 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 97 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 97 Eigenvalue sigma_xx ************ H 97 Eigenvector sigma_xx 0.8415 0.5345 0.0779 H 97 Eigenvalue sigma_yy ************ H 97 Eigenvector sigma_yy -0.5193 0.7610 0.3888 H 97 Eigenvalue sigma_zz ************ H 97 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 97 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 97 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 97 Eigenvalue sigma_xx ************ H 97 Eigenvector sigma_xx 0.9741 0.0178 -0.2253 H 97 Eigenvalue sigma_yy ************ H 97 Eigenvector sigma_yy -0.1258 -0.7856 -0.6059 H 97 Eigenvalue sigma_zz ************ H 97 Eigenvector sigma_zz 0.1878 -0.6185 0.7630 H 97 Anisotropy: ************ J-coupling Paramagnetic 0.0307 -0.0029 0.0144 0.0082 0.0768 -0.0060 0.0294 0.0054 0.0197 H 97 Isotropic: 0.0424 10^19kg m^-2 s^-2 A^-2 H 97 Eigenvalue sigma_xx 0.0026 H 97 Eigenvector sigma_xx -0.6158 0.0252 0.7875 H 97 Eigenvalue sigma_yy 0.0476 H 97 Eigenvector sigma_yy -0.7850 0.0665 -0.6160 H 97 Eigenvalue sigma_zz 0.0769 H 97 Eigenvector sigma_zz -0.0679 -0.9975 -0.0212 H 97 Anisotropy: 0.0518 J-coupling Diamagnetic -0.0241 0.0009 -0.0110 -0.0083 -0.0562 0.0057 -0.0216 -0.0019 -0.0114 H 97 Isotropic: -0.0306 10^19kg m^-2 s^-2 A^-2 H 97 Eigenvalue sigma_xx 0.0000 H 97 Eigenvector sigma_xx -0.5665 0.0654 0.8215 H 97 Eigenvalue sigma_yy -0.0351 H 97 Eigenvector sigma_yy -0.8165 0.0902 -0.5702 H 97 Eigenvalue sigma_zz -0.0567 H 97 Eigenvector sigma_zz -0.1114 -0.9938 0.0023 H 97 Anisotropy: -0.0391 J-coupling Total ************************************ ************************************ ************************************ H 97 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 97 Eigenvalue sigma_xx ************ H 97 Eigenvector sigma_xx 0.9741 0.0171 -0.2254 H 97 Eigenvalue sigma_yy ************ H 97 Eigenvector sigma_yy 0.1250 0.7903 0.5998 H 97 Eigenvalue sigma_zz ************ H 97 Eigenvector sigma_zz -0.1884 0.6124 -0.7677 H 97 Anisotropy: ************ ============ Atom: H 98 ============ H 98 Coordinates 8.977 -3.359 7.227 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 98 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 98 Eigenvalue sigma_xx ************ H 98 Eigenvector sigma_xx 0.8432 0.5321 0.0768 H 98 Eigenvalue sigma_yy ************ H 98 Eigenvector sigma_yy -0.5167 0.7628 0.3888 H 98 Eigenvalue sigma_zz ************ H 98 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 H 98 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 98 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 98 Eigenvalue sigma_xx ************ H 98 Eigenvector sigma_xx 0.8752 0.4838 -0.0046 H 98 Eigenvalue sigma_yy ************ H 98 Eigenvector sigma_yy -0.4443 0.8075 0.3879 H 98 Eigenvalue sigma_zz ************ H 98 Eigenvector sigma_zz 0.1914 -0.3374 0.9217 H 98 Anisotropy: ************ J-coupling Paramagnetic 0.0513 -0.0016 0.0206 -0.0048 0.0730 0.0022 0.0508 0.0062 0.0137 H 98 Isotropic: 0.0460 10^19kg m^-2 s^-2 A^-2 H 98 Eigenvalue sigma_xx -0.0082 H 98 Eigenvector sigma_xx -0.5158 -0.0648 0.8542 H 98 Eigenvalue sigma_yy 0.0725 H 98 Eigenvector sigma_yy 0.7004 0.5422 0.4641 H 98 Eigenvalue sigma_zz 0.0738 H 98 Eigenvector sigma_zz -0.4932 0.8377 -0.2343 H 98 Anisotropy: 0.0416 J-coupling Diamagnetic -0.0417 0.0005 -0.0165 0.0022 -0.0521 -0.0025 -0.0377 -0.0029 -0.0053 H 98 Isotropic: -0.0331 10^19kg m^-2 s^-2 A^-2 H 98 Eigenvalue sigma_xx 0.0093 H 98 Eigenvector sigma_xx -0.4698 -0.0491 0.8814 H 98 Eigenvalue sigma_yy -0.0523 H 98 Eigenvector sigma_yy -0.0430 0.9985 0.0327 H 98 Eigenvalue sigma_zz -0.0562 H 98 Eigenvector sigma_zz -0.8817 -0.0226 -0.4712 H 98 Anisotropy: -0.0347 J-coupling Total ************************************ ************************************ ************************************ H 98 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 98 Eigenvalue sigma_xx ************ H 98 Eigenvector sigma_xx 0.8752 0.4837 -0.0046 H 98 Eigenvalue sigma_yy ************ H 98 Eigenvector sigma_yy -0.4443 0.8075 0.3879 H 98 Eigenvalue sigma_zz ************ H 98 Eigenvector sigma_zz 0.1914 -0.3374 0.9217 H 98 Anisotropy: ************ ============ Atom: H 99 ============ H 99 Coordinates 9.224 -5.235 5.652 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 99 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 99 Eigenvalue sigma_xx ************ H 99 Eigenvector sigma_xx 0.8429 0.5326 0.0770 H 99 Eigenvalue sigma_yy ************ H 99 Eigenvector sigma_yy -0.5172 0.7624 0.3888 H 99 Eigenvalue sigma_zz ************ H 99 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 99 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 99 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 99 Eigenvalue sigma_xx ************ H 99 Eigenvector sigma_xx 0.4682 0.8820 0.0537 H 99 Eigenvalue sigma_yy ************ H 99 Eigenvector sigma_yy -0.8339 0.4209 0.3569 H 99 Eigenvalue sigma_zz ************ H 99 Eigenvector sigma_zz 0.2922 -0.2119 0.9326 H 99 Anisotropy: ************ J-coupling Paramagnetic 0.0350 0.0020 0.0148 -0.0163 0.0515 0.0093 0.0419 0.0025 0.0523 H 99 Isotropic: 0.0463 10^19kg m^-2 s^-2 A^-2 H 99 Eigenvalue sigma_xx 0.0118 H 99 Eigenvector sigma_xx 0.7814 0.2274 -0.5812 H 99 Eigenvalue sigma_yy 0.0537 H 99 Eigenvector sigma_yy -0.1980 0.9735 0.1147 H 99 Eigenvalue sigma_zz 0.0733 H 99 Eigenvector sigma_zz 0.5918 0.0255 0.8057 H 99 Anisotropy: 0.0405 J-coupling Diamagnetic -0.0320 -0.0006 -0.0142 0.0115 -0.0331 -0.0077 -0.0256 -0.0029 -0.0303 H 99 Isotropic: -0.0318 10^19kg m^-2 s^-2 A^-2 H 99 Eigenvalue sigma_xx -0.0089 H 99 Eigenvector sigma_xx 0.6624 0.2980 -0.6873 H 99 Eigenvalue sigma_yy -0.0354 H 99 Eigenvector sigma_yy -0.1945 0.9544 0.2264 H 99 Eigenvalue sigma_zz -0.0510 H 99 Eigenvector sigma_zz 0.7235 -0.0163 0.6902 H 99 Anisotropy: -0.0289 J-coupling Total ************************************ ************************************ ************************************ H 99 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 99 Eigenvalue sigma_xx ************ H 99 Eigenvector sigma_xx 0.4366 0.8962 0.0791 H 99 Eigenvalue sigma_yy ************ H 99 Eigenvector sigma_yy -0.8533 0.3847 0.3519 H 99 Eigenvalue sigma_zz ************ H 99 Eigenvector sigma_zz 0.2849 -0.2212 0.9327 H 99 Anisotropy: ************ ============ Atom: H 100 ============ H 100 Coordinates 8.210 -5.100 3.412 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 100 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 100 Eigenvalue sigma_xx ************ H 100 Eigenvector sigma_xx 0.8425 0.5331 0.0772 H 100 Eigenvalue sigma_yy ************ H 100 Eigenvector sigma_yy -0.5178 0.7620 0.3888 H 100 Eigenvalue sigma_zz ************ H 100 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 100 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 100 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 100 Eigenvalue sigma_xx ************ H 100 Eigenvector sigma_xx 0.4800 0.6260 0.6145 H 100 Eigenvalue sigma_yy ************ H 100 Eigenvector sigma_yy 0.8562 -0.4869 -0.1729 H 100 Eigenvalue sigma_zz ************ H 100 Eigenvector sigma_zz -0.1910 -0.6091 0.7697 H 100 Anisotropy: ************ J-coupling Paramagnetic -0.0004 -0.0006 0.0066 -0.0172 0.0513 0.0094 0.0067 -0.0033 0.0916 H 100 Isotropic: 0.0475 10^19kg m^-2 s^-2 A^-2 H 100 Eigenvalue sigma_xx -0.0024 H 100 Eigenvector sigma_xx 0.9830 0.1675 -0.0749 H 100 Eigenvalue sigma_yy 0.0527 H 100 Eigenvector sigma_yy 0.1714 -0.9840 0.0489 H 100 Eigenvalue sigma_zz 0.0922 H 100 Eigenvector sigma_zz 0.0656 0.0609 0.9960 H 100 Anisotropy: 0.0671 J-coupling Diamagnetic -0.0032 0.0012 -0.0078 0.0120 -0.0333 -0.0059 0.0016 0.0013 -0.0597 H 100 Isotropic: -0.0321 10^19kg m^-2 s^-2 A^-2 H 100 Eigenvalue sigma_xx -0.0016 H 100 Eigenvector sigma_xx 0.9760 0.2092 -0.0600 H 100 Eigenvalue sigma_yy -0.0346 H 100 Eigenvector sigma_yy 0.2129 -0.9751 0.0626 H 100 Eigenvalue sigma_zz -0.0600 H 100 Eigenvector sigma_zz 0.0454 0.0738 0.9962 H 100 Anisotropy: -0.0419 J-coupling Total ************************************ ************************************ ************************************ H 100 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 100 Eigenvalue sigma_xx ************ H 100 Eigenvector sigma_xx 0.8612 -0.4809 -0.1647 H 100 Eigenvalue sigma_yy ************ H 100 Eigenvector sigma_yy 0.4687 0.6259 0.6233 H 100 Eigenvalue sigma_zz ************ H 100 Eigenvector sigma_zz -0.1966 -0.6140 0.7644 H 100 Anisotropy: ************ ============ Atom: H 101 ============ H 101 Coordinates 4.547 -1.130 2.994 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 101 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 101 Eigenvalue sigma_xx ************ H 101 Eigenvector sigma_xx 0.8428 0.5327 0.0771 H 101 Eigenvalue sigma_yy ************ H 101 Eigenvector sigma_yy -0.5174 0.7623 0.3888 H 101 Eigenvalue sigma_zz ************ H 101 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 101 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 101 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 101 Eigenvalue sigma_xx ************ H 101 Eigenvector sigma_xx -0.9650 -0.1104 0.2377 H 101 Eigenvalue sigma_yy ************ H 101 Eigenvector sigma_yy 0.1476 -0.9784 0.1446 H 101 Eigenvalue sigma_zz ************ H 101 Eigenvector sigma_zz -0.2166 -0.1747 -0.9605 H 101 Anisotropy: ************ J-coupling Paramagnetic -0.0613 -0.0158 -0.0073 -0.0239 0.0392 -0.0001 -0.0358 -0.0008 0.0431 H 101 Isotropic: 0.0070 10^19kg m^-2 s^-2 A^-2 H 101 Eigenvalue sigma_xx 0.0409 H 101 Eigenvector sigma_xx 0.0670 -0.8717 0.4854 H 101 Eigenvalue sigma_yy 0.0492 H 101 Eigenvector sigma_yy -0.2486 0.4566 0.8543 H 101 Eigenvalue sigma_zz -0.0692 H 101 Eigenvector sigma_zz -0.9663 -0.1779 -0.1861 H 101 Anisotropy: -0.1142 J-coupling Diamagnetic 0.0450 -0.0008 0.0215 0.0193 -0.0512 0.0092 0.0308 0.0019 -0.0458 H 101 Isotropic: -0.0173 10^19kg m^-2 s^-2 A^-2 H 101 Eigenvalue sigma_xx -0.0495 H 101 Eigenvector sigma_xx 0.2470 -0.7335 -0.6333 H 101 Eigenvalue sigma_yy 0.0531 H 101 Eigenvector sigma_yy -0.9606 -0.0991 -0.2598 H 101 Eigenvalue sigma_zz -0.0555 H 101 Eigenvector sigma_zz 0.1278 0.6725 -0.7290 H 101 Anisotropy: -0.0573 J-coupling Total ************************************ ************************************ ************************************ H 101 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 101 Eigenvalue sigma_xx ************ H 101 Eigenvector sigma_xx 0.9569 0.1526 -0.2471 H 101 Eigenvalue sigma_yy ************ H 101 Eigenvector sigma_yy 0.2428 -0.8873 0.3922 H 101 Eigenvalue sigma_zz ************ H 101 Eigenvector sigma_zz 0.1594 0.4353 0.8861 H 101 Anisotropy: ************ ============ Atom: H 102 ============ H 102 Coordinates 2.242 -1.316 3.798 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 102 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 102 Eigenvalue sigma_xx ************ H 102 Eigenvector sigma_xx 0.8427 0.5328 0.0771 H 102 Eigenvalue sigma_yy ************ H 102 Eigenvector sigma_yy -0.5175 0.7622 0.3888 H 102 Eigenvalue sigma_zz ************ H 102 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 102 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 102 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 102 Eigenvalue sigma_xx ************ H 102 Eigenvector sigma_xx 0.9680 0.2264 -0.1083 H 102 Eigenvalue sigma_yy ************ H 102 Eigenvector sigma_yy -0.1889 0.9413 0.2796 H 102 Eigenvalue sigma_zz ************ H 102 Eigenvector sigma_zz 0.1653 -0.2502 0.9540 H 102 Anisotropy: ************ J-coupling Paramagnetic -0.0975 -0.0234 -0.0305 -0.0370 -0.0497 -0.0015 -0.0809 0.0020 -0.0908 H 102 Isotropic: -0.0793 10^19kg m^-2 s^-2 A^-2 H 102 Eigenvalue sigma_xx -0.0209 H 102 Eigenvector sigma_xx 0.6020 -0.6363 -0.4824 H 102 Eigenvalue sigma_yy -0.0624 H 102 Eigenvector sigma_yy -0.3068 -0.7421 0.5960 H 102 Eigenvalue sigma_zz -0.1546 H 102 Eigenvector sigma_zz -0.7372 -0.2108 -0.6420 H 102 Anisotropy: -0.1130 J-coupling Diamagnetic 0.0562 -0.0042 0.0465 0.0173 0.0017 0.0165 0.0699 -0.0012 0.0400 H 102 Isotropic: 0.0326 10^19kg m^-2 s^-2 A^-2 H 102 Eigenvalue sigma_xx 0.0010 H 102 Eigenvector sigma_xx 0.1538 -0.9875 -0.0356 H 102 Eigenvalue sigma_yy -0.0108 H 102 Eigenvector sigma_yy 0.6428 0.1273 -0.7554 H 102 Eigenvalue sigma_zz 0.1078 H 102 Eigenvector sigma_zz 0.7504 0.0933 0.6543 H 102 Anisotropy: 0.1127 J-coupling Total ************************************ ************************************ ************************************ H 102 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 102 Eigenvalue sigma_xx ************ H 102 Eigenvector sigma_xx 0.9664 0.2339 -0.1064 H 102 Eigenvalue sigma_yy ************ H 102 Eigenvector sigma_yy -0.1971 0.9403 0.2774 H 102 Eigenvalue sigma_zz ************ H 102 Eigenvector sigma_zz 0.1650 -0.2471 0.9548 H 102 Anisotropy: ************ ============ Atom: H 103 ============ H 103 Coordinates 1.153 -3.516 3.945 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 103 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 103 Eigenvalue sigma_xx ************ H 103 Eigenvector sigma_xx 0.8415 0.5346 0.0779 H 103 Eigenvalue sigma_yy ************ H 103 Eigenvector sigma_yy -0.5194 0.7610 0.3888 H 103 Eigenvalue sigma_zz ************ H 103 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 103 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 103 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 103 Eigenvalue sigma_xx ************ H 103 Eigenvector sigma_xx 0.7540 0.6554 0.0450 H 103 Eigenvalue sigma_yy ************ H 103 Eigenvector sigma_yy -0.6361 0.7112 0.2993 H 103 Eigenvalue sigma_zz ************ H 103 Eigenvector sigma_zz 0.1642 -0.2543 0.9531 H 103 Anisotropy: ************ J-coupling Paramagnetic -0.0461 0.0071 -0.0329 0.0048 -0.1005 0.0515 -0.0425 0.0511 -0.0813 H 103 Isotropic: -0.0760 10^19kg m^-2 s^-2 A^-2 H 103 Eigenvalue sigma_xx -0.0140 H 103 Eigenvector sigma_xx 0.6915 -0.3331 -0.6410 H 103 Eigenvalue sigma_yy -0.0626 H 103 Eigenvector sigma_yy 0.6677 0.6335 0.3911 H 103 Eigenvalue sigma_zz -0.1514 H 103 Eigenvector sigma_zz -0.2758 0.6984 -0.6604 H 103 Anisotropy: -0.1130 J-coupling Diamagnetic 0.0040 -0.0174 0.0372 -0.0298 0.0471 -0.0334 0.0526 -0.0320 0.0393 H 103 Isotropic: 0.0301 10^19kg m^-2 s^-2 A^-2 H 103 Eigenvalue sigma_xx 0.0166 H 103 Eigenvector sigma_xx -0.3224 -0.7974 -0.5101 H 103 Eigenvalue sigma_yy -0.0266 H 103 Eigenvector sigma_yy 0.8310 0.0197 -0.5559 H 103 Eigenvalue sigma_zz 0.1004 H 103 Eigenvector sigma_zz 0.4533 -0.6031 0.6563 H 103 Anisotropy: 0.1054 J-coupling Total ************************************ ************************************ ************************************ H 103 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 103 Eigenvalue sigma_xx ************ H 103 Eigenvector sigma_xx 0.7541 0.6553 0.0446 H 103 Eigenvalue sigma_yy ************ H 103 Eigenvector sigma_yy -0.6361 0.7118 0.2978 H 103 Eigenvalue sigma_zz ************ H 103 Eigenvector sigma_zz 0.1634 -0.2530 0.9536 H 103 Anisotropy: ************ ============ Atom: H 104 ============ H 104 Coordinates 2.373 -5.556 3.229 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 104 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 104 Eigenvalue sigma_xx ************ H 104 Eigenvector sigma_xx 0.8428 0.5327 0.0771 H 104 Eigenvalue sigma_yy ************ H 104 Eigenvector sigma_yy -0.5174 0.7623 0.3888 H 104 Eigenvalue sigma_zz ************ H 104 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 104 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 104 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 104 Eigenvalue sigma_xx ************ H 104 Eigenvector sigma_xx 0.7639 0.6373 0.1011 H 104 Eigenvalue sigma_yy ************ H 104 Eigenvector sigma_yy -0.0706 0.2383 -0.9686 H 104 Eigenvalue sigma_zz ************ H 104 Eigenvector sigma_zz -0.6414 0.7328 0.2270 H 104 Anisotropy: ************ J-coupling Paramagnetic 0.0142 -0.0063 -0.0042 0.0204 -0.0690 0.0295 -0.0240 0.0063 0.0379 H 104 Isotropic: -0.0056 10^19kg m^-2 s^-2 A^-2 H 104 Eigenvalue sigma_xx 0.0099 H 104 Eigenvector sigma_xx 0.9192 0.1633 0.3583 H 104 Eigenvalue sigma_yy 0.0461 H 104 Eigenvector sigma_yy 0.3790 -0.1195 -0.9177 H 104 Eigenvalue sigma_zz -0.0729 H 104 Eigenvector sigma_zz -0.1070 0.9793 -0.1717 H 104 Anisotropy: -0.1009 J-coupling Diamagnetic -0.0246 -0.0052 0.0178 -0.0275 0.0289 -0.0173 0.0286 -0.0061 -0.0429 H 104 Isotropic: -0.0128 10^19kg m^-2 s^-2 A^-2 H 104 Eigenvalue sigma_xx -0.0174 H 104 Eigenvector sigma_xx -0.7612 -0.3970 -0.5128 H 104 Eigenvalue sigma_yy 0.0376 H 104 Eigenvector sigma_yy -0.3256 0.9178 -0.2272 H 104 Eigenvalue sigma_zz -0.0587 H 104 Eigenvector sigma_zz -0.5609 0.0059 0.8279 H 104 Anisotropy: -0.0688 J-coupling Total ************************************ ************************************ ************************************ H 104 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 104 Eigenvalue sigma_xx ************ H 104 Eigenvector sigma_xx 0.7700 0.6348 0.0643 H 104 Eigenvalue sigma_yy ************ H 104 Eigenvector sigma_yy -0.1536 0.2823 -0.9470 H 104 Eigenvalue sigma_zz ************ H 104 Eigenvector sigma_zz -0.6193 0.7193 0.3149 H 104 Anisotropy: ************ ============ Atom: H 105 ============ H 105 Coordinates 4.677 -5.362 2.387 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 105 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 105 Eigenvalue sigma_xx ************ H 105 Eigenvector sigma_xx 0.8427 0.5329 0.0771 H 105 Eigenvalue sigma_yy ************ H 105 Eigenvector sigma_yy -0.5176 0.7622 0.3888 H 105 Eigenvalue sigma_zz ************ H 105 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 105 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 105 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 105 Eigenvalue sigma_xx ************ H 105 Eigenvector sigma_xx -0.9609 -0.2100 -0.1806 H 105 Eigenvalue sigma_yy ************ H 105 Eigenvector sigma_yy -0.1652 -0.0885 0.9823 H 105 Eigenvalue sigma_zz ************ H 105 Eigenvector sigma_zz 0.2223 -0.9737 -0.0503 H 105 Anisotropy: ************ J-coupling Paramagnetic -0.0035 0.0009 0.0011 0.0182 0.0163 0.0161 -0.0170 -0.0018 0.0871 H 105 Isotropic: 0.0333 10^19kg m^-2 s^-2 A^-2 H 105 Eigenvalue sigma_xx -0.0084 H 105 Eigenvector sigma_xx -0.9170 0.3847 -0.1052 H 105 Eigenvalue sigma_yy 0.0200 H 105 Eigenvector sigma_yy 0.3913 0.9189 -0.0508 H 105 Eigenvalue sigma_zz 0.0884 H 105 Eigenvector sigma_zz -0.0771 0.0878 0.9932 H 105 Anisotropy: 0.0826 J-coupling Diamagnetic -0.0022 -0.0104 0.0103 -0.0202 -0.0279 -0.0070 0.0172 0.0024 -0.0768 H 105 Isotropic: -0.0356 10^19kg m^-2 s^-2 A^-2 H 105 Eigenvalue sigma_xx 0.0071 H 105 Eigenvector sigma_xx -0.9007 0.4045 -0.1584 H 105 Eigenvalue sigma_yy -0.0347 H 105 Eigenvector sigma_yy 0.3968 0.9145 0.0789 H 105 Eigenvalue sigma_zz -0.0793 H 105 Eigenvector sigma_zz -0.1767 -0.0082 0.9842 H 105 Anisotropy: -0.0655 J-coupling Total ************************************ ************************************ ************************************ H 105 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 105 Eigenvalue sigma_xx ************ H 105 Eigenvector sigma_xx -0.9606 -0.2100 -0.1823 H 105 Eigenvalue sigma_yy ************ H 105 Eigenvector sigma_yy -0.1653 -0.0959 0.9816 H 105 Eigenvalue sigma_zz ************ H 105 Eigenvector sigma_zz 0.2236 -0.9730 -0.0574 H 105 Anisotropy: ************ ============ Atom: H 106 ============ H 106 Coordinates 11.909 -5.954 0.555 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 106 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 106 Eigenvalue sigma_xx ************ H 106 Eigenvector sigma_xx 0.8408 0.5356 0.0783 H 106 Eigenvalue sigma_yy ************ H 106 Eigenvector sigma_yy -0.5205 0.7602 0.3888 H 106 Eigenvalue sigma_zz ************ H 106 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 106 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 106 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 106 Eigenvalue sigma_xx ************ H 106 Eigenvector sigma_xx 0.9233 0.3838 -0.0115 H 106 Eigenvalue sigma_yy ************ H 106 Eigenvector sigma_yy -0.2067 0.4716 -0.8572 H 106 Eigenvalue sigma_zz ************ H 106 Eigenvector sigma_zz -0.3236 0.7939 0.5148 H 106 Anisotropy: ************ J-coupling Paramagnetic 0.0044 0.0071 -0.0254 -0.0222 -0.0307 0.0070 -0.0262 -0.0163 0.1310 H 106 Isotropic: 0.0349 10^19kg m^-2 s^-2 A^-2 H 106 Eigenvalue sigma_xx 0.0014 H 106 Eigenvector sigma_xx 0.9515 -0.2493 0.1804 H 106 Eigenvalue sigma_yy -0.0329 H 106 Eigenvector sigma_yy -0.2413 -0.9682 -0.0655 H 106 Eigenvalue sigma_zz 0.1361 H 106 Eigenvector sigma_zz -0.1910 -0.0188 0.9814 H 106 Anisotropy: 0.1518 J-coupling Diamagnetic -0.0033 0.0067 0.0024 -0.0003 0.0488 -0.0033 0.0137 0.0068 -0.0549 H 106 Isotropic: -0.0031 10^19kg m^-2 s^-2 A^-2 H 106 Eigenvalue sigma_xx -0.0023 H 106 Eigenvector sigma_xx 0.9866 -0.0668 0.1492 H 106 Eigenvalue sigma_yy 0.0490 H 106 Eigenvector sigma_yy -0.0643 -0.9977 -0.0216 H 106 Eigenvalue sigma_zz -0.0562 H 106 Eigenvector sigma_zz -0.1502 -0.0117 0.9886 H 106 Anisotropy: -0.0796 J-coupling Total ************************************ ************************************ ************************************ H 106 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 106 Eigenvalue sigma_xx ************ H 106 Eigenvector sigma_xx 0.9232 0.3843 -0.0114 H 106 Eigenvalue sigma_yy ************ H 106 Eigenvector sigma_yy -0.2042 0.4652 -0.8613 H 106 Eigenvalue sigma_zz ************ H 106 Eigenvector sigma_zz -0.3257 0.7975 0.5079 H 106 Anisotropy: ************ ============ Atom: H 107 ============ H 107 Coordinates 13.178 -7.190 2.208 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 107 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 107 Eigenvalue sigma_xx ************ H 107 Eigenvector sigma_xx 0.8411 0.5352 0.0782 H 107 Eigenvalue sigma_yy ************ H 107 Eigenvector sigma_yy -0.5201 0.7605 0.3888 H 107 Eigenvalue sigma_zz ************ H 107 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 107 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 107 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 107 Eigenvalue sigma_xx ************ H 107 Eigenvector sigma_xx -0.9816 -0.1753 -0.0759 H 107 Eigenvalue sigma_yy ************ H 107 Eigenvector sigma_yy -0.0448 -0.1752 0.9835 H 107 Eigenvalue sigma_zz ************ H 107 Eigenvector sigma_zz -0.1857 0.9688 0.1641 H 107 Anisotropy: ************ J-coupling Paramagnetic 0.0319 0.0145 -0.0076 0.0346 -0.1090 0.0124 0.0490 -0.0357 0.1233 H 107 Isotropic: 0.0154 10^19kg m^-2 s^-2 A^-2 H 107 Eigenvalue sigma_xx 0.0324 H 107 Eigenvector sigma_xx -0.9633 -0.1836 0.1959 H 107 Eigenvalue sigma_yy -0.1141 H 107 Eigenvector sigma_yy -0.1744 0.9826 0.0633 H 107 Eigenvalue sigma_zz 0.1279 H 107 Eigenvector sigma_zz 0.2042 -0.0268 0.9786 H 107 Anisotropy: 0.1688 J-coupling Diamagnetic -0.0259 0.0088 -0.0068 -0.0228 0.0919 0.0001 -0.0242 0.0084 -0.0422 H 107 Isotropic: 0.0079 10^19kg m^-2 s^-2 A^-2 H 107 Eigenvalue sigma_xx -0.0172 H 107 Eigenvector sigma_xx -0.8534 -0.0750 0.5159 H 107 Eigenvalue sigma_yy -0.0516 H 107 Eigenvector sigma_yy 0.5173 0.0000 0.8558 H 107 Eigenvalue sigma_zz 0.0925 H 107 Eigenvector sigma_zz 0.0642 -0.9972 -0.0388 H 107 Anisotropy: 0.1269 J-coupling Total ************************************ ************************************ ************************************ H 107 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 107 Eigenvalue sigma_xx ************ H 107 Eigenvector sigma_xx 0.8944 0.0875 0.4386 H 107 Eigenvalue sigma_yy ************ H 107 Eigenvector sigma_yy -0.3666 -0.4184 0.8310 H 107 Eigenvalue sigma_zz ************ H 107 Eigenvector sigma_zz 0.2562 -0.9041 -0.3421 H 107 Anisotropy: ************ ============ Atom: H 108 ============ H 108 Coordinates 12.003 -8.532 3.931 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 108 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 108 Eigenvalue sigma_xx ************ H 108 Eigenvector sigma_xx 0.8430 0.5324 0.0769 H 108 Eigenvalue sigma_yy ************ H 108 Eigenvector sigma_yy -0.5170 0.7626 0.3888 H 108 Eigenvalue sigma_zz ************ H 108 Eigenvector sigma_zz 0.1484 -0.3675 0.9181 H 108 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 108 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 108 Eigenvalue sigma_xx ************ H 108 Eigenvector sigma_xx 0.6809 0.7234 -0.1146 H 108 Eigenvalue sigma_yy ************ H 108 Eigenvector sigma_yy 0.3049 -0.1377 0.9424 H 108 Eigenvalue sigma_zz ************ H 108 Eigenvector sigma_zz 0.6659 -0.6766 -0.3144 H 108 Anisotropy: ************ J-coupling Paramagnetic -0.0124 0.0314 0.0172 0.0317 -0.0014 -0.0061 0.1015 -0.0557 0.0546 H 108 Isotropic: 0.0136 10^19kg m^-2 s^-2 A^-2 H 108 Eigenvalue sigma_xx 0.0230 H 108 Eigenvector sigma_xx 0.5158 0.8449 -0.1416 H 108 Eigenvalue sigma_yy -0.0729 H 108 Eigenvector sigma_yy -0.7210 0.5174 0.4609 H 108 Eigenvalue sigma_zz 0.0907 H 108 Eigenvector sigma_zz 0.4627 -0.1356 0.8761 H 108 Anisotropy: 0.1157 J-coupling Diamagnetic 0.0048 -0.0130 -0.0237 -0.0090 0.0129 0.0052 -0.0520 0.0284 -0.0036 H 108 Isotropic: 0.0047 10^19kg m^-2 s^-2 A^-2 H 108 Eigenvalue sigma_xx 0.0030 H 108 Eigenvector sigma_xx 0.4281 0.8731 -0.2334 H 108 Eigenvalue sigma_yy -0.0381 H 108 Eigenvector sigma_yy -0.6415 0.1117 -0.7589 H 108 Eigenvalue sigma_zz 0.0491 H 108 Eigenvector sigma_zz -0.6365 0.4746 0.6079 H 108 Anisotropy: 0.0667 J-coupling Total ************************************ ************************************ ************************************ H 108 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 108 Eigenvalue sigma_xx ************ H 108 Eigenvector sigma_xx 0.7041 0.7086 -0.0459 H 108 Eigenvalue sigma_yy ************ H 108 Eigenvector sigma_yy 0.2571 -0.1942 0.9467 H 108 Eigenvalue sigma_zz ************ H 108 Eigenvector sigma_zz 0.6619 -0.6784 -0.3189 H 108 Anisotropy: ************ ============ Atom: H 109 ============ H 109 Coordinates 9.547 -8.624 3.907 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 109 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 109 Eigenvalue sigma_xx ************ H 109 Eigenvector sigma_xx 0.8427 0.5328 0.0771 H 109 Eigenvalue sigma_yy ************ H 109 Eigenvector sigma_yy -0.5175 0.7622 0.3888 H 109 Eigenvalue sigma_zz ************ H 109 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 109 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 109 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 109 Eigenvalue sigma_xx ************ H 109 Eigenvector sigma_xx 0.1264 -0.3269 0.9366 H 109 Eigenvalue sigma_yy ************ H 109 Eigenvector sigma_yy 0.3717 0.8910 0.2608 H 109 Eigenvalue sigma_zz ************ H 109 Eigenvector sigma_zz -0.9197 0.3152 0.2342 H 109 Anisotropy: ************ J-coupling Paramagnetic -0.0099 0.0230 0.0159 0.0039 0.0596 0.0037 0.0514 -0.0217 0.0809 H 109 Isotropic: 0.0435 10^19kg m^-2 s^-2 A^-2 H 109 Eigenvalue sigma_xx -0.0240 H 109 Eigenvector sigma_xx 0.9312 -0.1839 -0.3147 H 109 Eigenvalue sigma_yy 0.0619 H 109 Eigenvector sigma_yy 0.2175 0.9732 0.0750 H 109 Eigenvalue sigma_zz 0.0926 H 109 Eigenvector sigma_zz -0.2924 0.1383 -0.9462 H 109 Anisotropy: 0.0736 J-coupling Diamagnetic 0.0053 -0.0146 -0.0193 0.0023 -0.0379 -0.0011 -0.0296 0.0123 -0.0410 H 109 Isotropic: -0.0245 10^19kg m^-2 s^-2 A^-2 H 109 Eigenvalue sigma_xx 0.0169 H 109 Eigenvector sigma_xx 0.9073 -0.1414 -0.3960 H 109 Eigenvalue sigma_yy -0.0385 H 109 Eigenvector sigma_yy 0.2079 0.9694 0.1303 H 109 Eigenvalue sigma_zz -0.0520 H 109 Eigenvector sigma_zz -0.3654 0.2006 -0.9090 H 109 Anisotropy: -0.0413 J-coupling Total ************************************ ************************************ ************************************ H 109 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 109 Eigenvalue sigma_xx ************ H 109 Eigenvector sigma_xx 0.1353 -0.3226 0.9368 H 109 Eigenvalue sigma_yy ************ H 109 Eigenvector sigma_yy -0.3848 -0.8884 -0.2504 H 109 Eigenvalue sigma_zz ************ H 109 Eigenvector sigma_zz -0.9130 0.3266 0.2444 H 109 Anisotropy: ************ ============ Atom: H 110 ============ H 110 Coordinates 8.260 -7.413 2.202 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 110 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 110 Eigenvalue sigma_xx ************ H 110 Eigenvector sigma_xx 0.8428 0.5327 0.0770 H 110 Eigenvalue sigma_yy ************ H 110 Eigenvector sigma_yy -0.5174 0.7623 0.3888 H 110 Eigenvalue sigma_zz ************ H 110 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 110 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 110 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 110 Eigenvalue sigma_xx ************ H 110 Eigenvector sigma_xx 0.6278 -0.5566 0.5441 H 110 Eigenvalue sigma_yy ************ H 110 Eigenvector sigma_yy -0.2752 -0.8127 -0.5137 H 110 Eigenvalue sigma_zz ************ H 110 Eigenvector sigma_zz 0.7281 0.1727 -0.6634 H 110 Anisotropy: ************ J-coupling Paramagnetic -0.0077 0.0156 0.0045 0.0022 0.0667 0.0059 0.0036 -0.0050 0.1217 H 110 Isotropic: 0.0602 10^19kg m^-2 s^-2 A^-2 H 110 Eigenvalue sigma_xx -0.0089 H 110 Eigenvector sigma_xx 0.9928 -0.1161 -0.0305 H 110 Eigenvalue sigma_yy 0.0677 H 110 Eigenvector sigma_yy -0.1157 -0.9932 0.0164 H 110 Eigenvalue sigma_zz 0.1218 H 110 Eigenvector sigma_zz 0.0322 0.0127 0.9994 H 110 Anisotropy: 0.0924 J-coupling Diamagnetic 0.0048 -0.0121 -0.0070 -0.0009 -0.0478 -0.0004 0.0017 0.0006 -0.0807 H 110 Isotropic: -0.0412 10^19kg m^-2 s^-2 A^-2 H 110 Eigenvalue sigma_xx 0.0056 H 110 Eigenvector sigma_xx -0.9922 0.1205 0.0306 H 110 Eigenvalue sigma_yy -0.0486 H 110 Eigenvector sigma_yy 0.1203 0.9927 -0.0058 H 110 Eigenvalue sigma_zz -0.0808 H 110 Eigenvector sigma_zz 0.0311 0.0021 0.9995 H 110 Anisotropy: -0.0593 J-coupling Total ************************************ ************************************ ************************************ H 110 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 110 Eigenvalue sigma_xx ************ H 110 Eigenvector sigma_xx -0.3875 0.6967 -0.6037 H 110 Eigenvalue sigma_yy ************ H 110 Eigenvector sigma_yy 0.3603 0.7172 0.5965 H 110 Eigenvalue sigma_zz ************ H 110 Eigenvector sigma_zz -0.8486 -0.0136 0.5289 H 110 Anisotropy: ************ ============ Atom: H 111 ============ H 111 Coordinates 10.821 -5.598 -2.370 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 111 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 111 Eigenvalue sigma_xx ************ H 111 Eigenvector sigma_xx 0.8424 0.5333 0.0773 H 111 Eigenvalue sigma_yy ************ H 111 Eigenvector sigma_yy -0.5180 0.7619 0.3888 H 111 Eigenvalue sigma_zz ************ H 111 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 111 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 111 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 111 Eigenvalue sigma_xx ************ H 111 Eigenvector sigma_xx 0.7222 0.5596 0.4066 H 111 Eigenvalue sigma_yy ************ H 111 Eigenvector sigma_yy -0.2107 0.7378 -0.6412 H 111 Eigenvalue sigma_zz ************ H 111 Eigenvector sigma_zz -0.6588 0.3774 0.6508 H 111 Anisotropy: ************ J-coupling Paramagnetic 0.0424 0.0020 -0.0448 -0.0333 0.0609 -0.0103 -0.0713 -0.0119 0.1090 H 111 Isotropic: 0.0708 10^19kg m^-2 s^-2 A^-2 H 111 Eigenvalue sigma_xx 0.0025 H 111 Eigenvector sigma_xx 0.8204 0.3113 0.4796 H 111 Eigenvalue sigma_yy 0.0671 H 111 Eigenvector sigma_yy 0.2805 -0.9501 0.1368 H 111 Eigenvalue sigma_zz 0.1427 H 111 Eigenvector sigma_zz -0.4982 -0.0222 0.8667 H 111 Anisotropy: 0.1079 J-coupling Diamagnetic -0.0291 0.0066 0.0230 0.0197 -0.0234 0.0107 0.0417 0.0120 -0.0625 H 111 Isotropic: -0.0383 10^19kg m^-2 s^-2 A^-2 H 111 Eigenvalue sigma_xx 0.0021 H 111 Eigenvector sigma_xx 0.6991 0.5576 0.4476 H 111 Eigenvalue sigma_yy -0.0348 H 111 Eigenvector sigma_yy 0.5024 -0.8285 0.2474 H 111 Eigenvalue sigma_zz -0.0824 H 111 Eigenvector sigma_zz -0.5088 -0.0519 0.8593 H 111 Anisotropy: -0.0661 J-coupling Total ************************************ ************************************ ************************************ H 111 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 111 Eigenvalue sigma_xx ************ H 111 Eigenvector sigma_xx 0.7308 0.5054 0.4588 H 111 Eigenvalue sigma_yy ************ H 111 Eigenvector sigma_yy -0.0046 0.6758 -0.7371 H 111 Eigenvalue sigma_zz ************ H 111 Eigenvector sigma_zz -0.6826 0.5366 0.4962 H 111 Anisotropy: ************ ============ Atom: H 112 ============ H 112 Coordinates 12.481 -3.909 -3.070 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 112 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 112 Eigenvalue sigma_xx ************ H 112 Eigenvector sigma_xx 0.8426 0.5329 0.0772 H 112 Eigenvalue sigma_yy ************ H 112 Eigenvector sigma_yy -0.5176 0.7622 0.3888 H 112 Eigenvalue sigma_zz ************ H 112 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 112 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 112 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 112 Eigenvalue sigma_xx ************ H 112 Eigenvector sigma_xx 0.9301 0.3600 0.0734 H 112 Eigenvalue sigma_yy ************ H 112 Eigenvector sigma_yy -0.3527 0.8186 0.4533 H 112 Eigenvalue sigma_zz ************ H 112 Eigenvector sigma_zz 0.1031 -0.4475 0.8883 H 112 Anisotropy: ************ J-coupling Paramagnetic 0.0410 0.0011 -0.0639 -0.0552 0.0591 -0.0427 -0.1239 -0.0314 0.0227 H 112 Isotropic: 0.0409 10^19kg m^-2 s^-2 A^-2 H 112 Eigenvalue sigma_xx 0.0739 H 112 Eigenvector sigma_xx -0.2773 0.9447 -0.1749 H 112 Eigenvalue sigma_yy -0.0777 H 112 Eigenvector sigma_yy -0.6318 -0.3164 -0.7076 H 112 Eigenvalue sigma_zz 0.1265 H 112 Eigenvector sigma_zz 0.7238 0.0857 -0.6846 H 112 Anisotropy: 0.1284 J-coupling Diamagnetic -0.0191 0.0069 0.0303 0.0234 -0.0022 0.0225 0.0629 0.0283 0.0060 H 112 Isotropic: -0.0051 10^19kg m^-2 s^-2 A^-2 H 112 Eigenvalue sigma_xx -0.0167 H 112 Eigenvector sigma_xx -0.3358 0.8906 -0.3066 H 112 Eigenvalue sigma_yy -0.0551 H 112 Eigenvector sigma_yy -0.7766 -0.0776 0.6252 H 112 Eigenvalue sigma_zz 0.0564 H 112 Eigenvector sigma_zz 0.5331 0.4481 0.7177 H 112 Anisotropy: 0.0923 J-coupling Total ************************************ ************************************ ************************************ H 112 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 112 Eigenvalue sigma_xx ************ H 112 Eigenvector sigma_xx 0.9236 0.3737 0.0852 H 112 Eigenvalue sigma_yy ************ H 112 Eigenvector sigma_yy -0.3695 0.8091 0.4570 H 112 Eigenvalue sigma_zz ************ H 112 Eigenvector sigma_zz 0.1019 -0.4536 0.8854 H 112 Anisotropy: ************ ============ Atom: H 113 ============ H 113 Coordinates 12.771 -1.847 -1.723 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 113 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 113 Eigenvalue sigma_xx ************ H 113 Eigenvector sigma_xx 0.8409 0.5356 0.0783 H 113 Eigenvalue sigma_yy ************ H 113 Eigenvector sigma_yy -0.5204 0.7603 0.3888 H 113 Eigenvalue sigma_zz ************ H 113 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 113 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 113 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 113 Eigenvalue sigma_xx ************ H 113 Eigenvector sigma_xx -0.9620 -0.1934 0.1929 H 113 Eigenvalue sigma_yy ************ H 113 Eigenvector sigma_yy -0.1659 0.9747 0.1501 H 113 Eigenvalue sigma_zz ************ H 113 Eigenvector sigma_zz 0.2170 -0.1124 0.9697 H 113 Anisotropy: ************ J-coupling Paramagnetic -0.0804 0.0231 -0.1739 -0.0523 0.1781 -0.0506 -0.2396 -0.0060 0.0229 H 113 Isotropic: 0.0402 10^19kg m^-2 s^-2 A^-2 H 113 Eigenvalue sigma_xx 0.1688 H 113 Eigenvector sigma_xx 0.4410 -0.7598 -0.4777 H 113 Eigenvalue sigma_yy 0.1957 H 113 Eigenvector sigma_yy -0.4352 -0.6465 0.6266 H 113 Eigenvalue sigma_zz -0.2438 H 113 Eigenvector sigma_zz 0.7849 0.0684 0.6158 H 113 Anisotropy: -0.4261 J-coupling Diamagnetic 0.0833 0.0026 0.0667 0.0168 -0.0017 0.0129 0.1070 0.0132 0.0617 H 113 Isotropic: 0.0478 10^19kg m^-2 s^-2 A^-2 H 113 Eigenvalue sigma_xx -0.0023 H 113 Eigenvector sigma_xx 0.2387 -0.9627 -0.1275 H 113 Eigenvalue sigma_yy -0.0159 H 113 Eigenvector sigma_yy 0.6233 0.2526 -0.7400 H 113 Eigenvalue sigma_zz 0.1616 H 113 Eigenvector sigma_zz 0.7446 0.0971 0.6604 H 113 Anisotropy: 0.1707 J-coupling Total ************************************ ************************************ ************************************ H 113 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 113 Eigenvalue sigma_xx ************ H 113 Eigenvector sigma_xx 0.9729 0.1236 -0.1953 H 113 Eigenvalue sigma_yy ************ H 113 Eigenvector sigma_yy -0.0699 0.9628 0.2609 H 113 Eigenvalue sigma_zz ************ H 113 Eigenvector sigma_zz -0.2203 0.2401 -0.9454 H 113 Anisotropy: ************ ============ Atom: H 114 ============ H 114 Coordinates 11.377 -1.442 0.239 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 114 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 114 Eigenvalue sigma_xx ************ H 114 Eigenvector sigma_xx 0.8432 0.5321 0.0768 H 114 Eigenvalue sigma_yy ************ H 114 Eigenvector sigma_yy -0.5168 0.7627 0.3888 H 114 Eigenvalue sigma_zz ************ H 114 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 H 114 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 114 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 114 Eigenvalue sigma_xx ************ H 114 Eigenvector sigma_xx 0.3211 0.8939 -0.3127 H 114 Eigenvalue sigma_yy ************ H 114 Eigenvector sigma_yy -0.8028 0.4321 0.4108 H 114 Eigenvalue sigma_zz ************ H 114 Eigenvector sigma_zz 0.5024 0.1191 0.8564 H 114 Anisotropy: ************ J-coupling Paramagnetic -0.1849 0.0220 -0.0807 0.0076 0.1362 -0.0150 -0.0035 -0.0103 0.1565 H 114 Isotropic: 0.0359 10^19kg m^-2 s^-2 A^-2 H 114 Eigenvalue sigma_xx 0.1302 H 114 Eigenvector sigma_xx 0.0129 -0.9092 -0.4162 H 114 Eigenvalue sigma_yy 0.1681 H 114 Eigenvector sigma_yy -0.1249 -0.4144 0.9015 H 114 Eigenvalue sigma_zz -0.1905 H 114 Eigenvector sigma_zz -0.9921 0.0404 -0.1189 H 114 Anisotropy: -0.3397 J-coupling Diamagnetic 0.1365 0.0009 0.0203 -0.0120 -0.0167 0.0029 -0.0017 0.0017 -0.0267 H 114 Isotropic: 0.0310 10^19kg m^-2 s^-2 A^-2 H 114 Eigenvalue sigma_xx -0.0163 H 114 Eigenvector sigma_xx -0.0211 -0.9725 -0.2321 H 114 Eigenvalue sigma_yy -0.0278 H 114 Eigenvector sigma_yy -0.0629 -0.2304 0.9711 H 114 Eigenvalue sigma_zz 0.1372 H 114 Eigenvector sigma_zz -0.9978 0.0351 -0.0563 H 114 Anisotropy: 0.1593 J-coupling Total ************************************ ************************************ ************************************ H 114 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 114 Eigenvalue sigma_xx ************ H 114 Eigenvector sigma_xx 0.3128 0.8947 -0.3188 H 114 Eigenvalue sigma_yy ************ H 114 Eigenvector sigma_yy -0.8042 0.4281 0.4123 H 114 Eigenvalue sigma_zz ************ H 114 Eigenvector sigma_zz 0.5054 0.1274 0.8534 H 114 Anisotropy: ************ ============ Atom: H 115 ============ H 115 Coordinates 9.724 -3.139 0.943 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 115 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 115 Eigenvalue sigma_xx ************ H 115 Eigenvector sigma_xx 0.8409 0.5355 0.0783 H 115 Eigenvalue sigma_yy ************ H 115 Eigenvector sigma_yy -0.5204 0.7603 0.3888 H 115 Eigenvalue sigma_zz ************ H 115 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 H 115 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 115 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 115 Eigenvalue sigma_xx ************ H 115 Eigenvector sigma_xx -0.8530 0.4099 0.3230 H 115 Eigenvalue sigma_yy ************ H 115 Eigenvector sigma_yy 0.4669 0.8759 0.1216 H 115 Eigenvalue sigma_zz ************ H 115 Eigenvector sigma_zz 0.2331 -0.2545 0.9385 H 115 Anisotropy: ************ J-coupling Paramagnetic -0.0660 -0.0132 -0.0175 -0.0228 0.0910 -0.0018 0.0211 0.0059 0.1352 H 115 Isotropic: 0.0534 10^19kg m^-2 s^-2 A^-2 H 115 Eigenvalue sigma_xx -0.0681 H 115 Eigenvector sigma_xx 0.9936 0.1124 -0.0099 H 115 Eigenvalue sigma_yy 0.0929 H 115 Eigenvector sigma_yy 0.1128 -0.9927 0.0427 H 115 Eigenvalue sigma_zz 0.1353 H 115 Eigenvector sigma_zz 0.0050 0.0435 0.9990 H 115 Anisotropy: 0.1229 J-coupling Diamagnetic 0.0494 0.0183 -0.0014 0.0098 -0.0412 -0.0001 -0.0151 -0.0069 -0.0689 H 115 Isotropic: -0.0202 10^19kg m^-2 s^-2 A^-2 H 115 Eigenvalue sigma_xx -0.0431 H 115 Eigenvector sigma_xx 0.1569 -0.9841 0.0835 H 115 Eigenvalue sigma_yy 0.0521 H 115 Eigenvector sigma_yy -0.9859 -0.1511 0.0717 H 115 Eigenvalue sigma_zz -0.0697 H 115 Eigenvector sigma_zz -0.0580 -0.0936 -0.9939 H 115 Anisotropy: -0.0742 J-coupling Total ************************************ ************************************ ************************************ H 115 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 115 Eigenvalue sigma_xx ************ H 115 Eigenvector sigma_xx -0.8474 0.4203 0.3246 H 115 Eigenvalue sigma_yy ************ H 115 Eigenvector sigma_yy 0.4784 0.8694 0.1232 H 115 Eigenvalue sigma_zz ************ H 115 Eigenvector sigma_zz 0.2304 -0.2597 0.9378 H 115 Anisotropy: ************ ============ Atom: H 116 ============ H 116 Coordinates 10.393 -8.290 -0.733 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 116 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 116 Eigenvalue sigma_xx ************ H 116 Eigenvector sigma_xx 0.8620 0.5028 0.0642 H 116 Eigenvalue sigma_yy ************ H 116 Eigenvector sigma_yy -0.4856 0.7828 0.3891 H 116 Eigenvalue sigma_zz ************ H 116 Eigenvector sigma_zz 0.1454 -0.3666 0.9190 H 116 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 116 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 116 Eigenvalue sigma_xx ************ H 116 Eigenvector sigma_xx 0.5031 0.8044 0.3161 H 116 Eigenvalue sigma_yy ************ H 116 Eigenvector sigma_yy -0.2615 0.4903 -0.8314 H 116 Eigenvalue sigma_zz ************ H 116 Eigenvector sigma_zz 0.8237 -0.3356 -0.4570 H 116 Anisotropy: ************ J-coupling Paramagnetic -0.0066 0.0392 -0.0371 0.0257 0.0421 0.0213 -0.0364 -0.0098 0.1353 H 116 Isotropic: 0.0569 10^19kg m^-2 s^-2 A^-2 H 116 Eigenvalue sigma_xx -0.0304 H 116 Eigenvector sigma_xx -0.8859 0.4131 -0.2109 H 116 Eigenvalue sigma_yy 0.0569 H 116 Eigenvector sigma_yy 0.3962 0.9104 0.1191 H 116 Eigenvalue sigma_zz 0.1443 H 116 Eigenvector sigma_zz -0.2412 -0.0220 0.9702 H 116 Anisotropy: 0.1311 J-coupling Diamagnetic 0.0121 -0.0195 0.0146 -0.0147 -0.0146 -0.0056 0.0149 0.0010 -0.0631 H 116 Isotropic: -0.0218 10^19kg m^-2 s^-2 A^-2 H 116 Eigenvalue sigma_xx -0.0225 H 116 Eigenvector sigma_xx 0.4072 0.9082 0.0969 H 116 Eigenvalue sigma_yy 0.0228 H 116 Eigenvector sigma_yy -0.8934 0.4181 -0.1645 H 116 Eigenvalue sigma_zz -0.0659 H 116 Eigenvector sigma_zz -0.1899 -0.0196 0.9816 H 116 Anisotropy: -0.0660 J-coupling Total ************************************ ************************************ ************************************ H 116 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 116 Eigenvalue sigma_xx ************ H 116 Eigenvector sigma_xx 0.5031 0.8044 0.3161 H 116 Eigenvalue sigma_yy ************ H 116 Eigenvector sigma_yy -0.2615 0.4902 -0.8314 H 116 Eigenvalue sigma_zz ************ H 116 Eigenvector sigma_zz 0.8237 -0.3357 -0.4569 H 116 Anisotropy: ************ ============ Atom: H 117 ============ H 117 Coordinates 10.157 -9.739 -2.697 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 117 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 117 Eigenvalue sigma_xx ************ H 117 Eigenvector sigma_xx 0.8413 0.5350 0.0781 H 117 Eigenvalue sigma_yy ************ H 117 Eigenvector sigma_yy -0.5198 0.7607 0.3888 H 117 Eigenvalue sigma_zz ************ H 117 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 117 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 117 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 117 Eigenvalue sigma_xx ************ H 117 Eigenvector sigma_xx -0.5195 0.3145 -0.7945 H 117 Eigenvalue sigma_yy ************ H 117 Eigenvector sigma_yy -0.8277 -0.4161 0.3764 H 117 Eigenvalue sigma_zz ************ H 117 Eigenvector sigma_zz -0.2122 0.8532 0.4765 H 117 Anisotropy: ************ J-coupling Paramagnetic 0.0000 0.0284 -0.0480 0.0066 0.0868 0.0058 -0.0730 0.0157 0.0769 H 117 Isotropic: 0.0546 10^19kg m^-2 s^-2 A^-2 H 117 Eigenvalue sigma_xx -0.0366 H 117 Eigenvector sigma_xx -0.8641 0.1641 -0.4759 H 117 Eigenvalue sigma_yy 0.0901 H 117 Eigenvector sigma_yy -0.1676 -0.9852 -0.0354 H 117 Eigenvalue sigma_zz 0.1102 H 117 Eigenvector sigma_zz -0.4746 0.0492 0.8788 H 117 Anisotropy: 0.0834 J-coupling Diamagnetic 0.0105 -0.0125 0.0217 0.0042 -0.0414 0.0017 0.0416 -0.0113 -0.0307 H 117 Isotropic: -0.0205 10^19kg m^-2 s^-2 A^-2 H 117 Eigenvalue sigma_xx 0.0282 H 117 Eigenvector sigma_xx -0.8745 0.0851 -0.4774 H 117 Eigenvalue sigma_yy -0.0412 H 117 Eigenvector sigma_yy -0.2244 -0.9438 0.2427 H 117 Eigenvalue sigma_zz -0.0486 H 117 Eigenvector sigma_zz -0.4299 0.3193 0.8445 H 117 Anisotropy: -0.0421 J-coupling Total ************************************ ************************************ ************************************ H 117 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 117 Eigenvalue sigma_xx ************ H 117 Eigenvector sigma_xx -0.8680 -0.3787 0.3212 H 117 Eigenvalue sigma_yy ************ H 117 Eigenvector sigma_yy 0.4696 -0.4159 0.7788 H 117 Eigenvalue sigma_zz ************ H 117 Eigenvector sigma_zz -0.1614 0.8268 0.5388 H 117 Anisotropy: ************ ============ Atom: H 118 ============ H 118 Coordinates 8.507 -9.215 -4.446 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 118 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 118 Eigenvalue sigma_xx ************ H 118 Eigenvector sigma_xx 0.8416 0.5345 0.0778 H 118 Eigenvalue sigma_yy ************ H 118 Eigenvector sigma_yy -0.5193 0.7610 0.3888 H 118 Eigenvalue sigma_zz ************ H 118 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 H 118 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 118 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 118 Eigenvalue sigma_xx ************ H 118 Eigenvector sigma_xx 0.8894 0.4524 -0.0650 H 118 Eigenvalue sigma_yy ************ H 118 Eigenvector sigma_yy -0.2615 0.3870 -0.8842 H 118 Eigenvalue sigma_zz ************ H 118 Eigenvector sigma_zz -0.3749 0.8035 0.4625 H 118 Anisotropy: ************ J-coupling Paramagnetic 0.0303 0.0066 -0.0161 0.0040 0.0801 0.0043 -0.0193 0.0068 0.0510 H 118 Isotropic: 0.0538 10^19kg m^-2 s^-2 A^-2 H 118 Eigenvalue sigma_xx 0.0192 H 118 Eigenvector sigma_xx -0.8576 0.1208 -0.5000 H 118 Eigenvalue sigma_yy 0.0609 H 118 Eigenvector sigma_yy -0.5120 -0.1064 0.8524 H 118 Eigenvalue sigma_zz 0.0813 H 118 Eigenvector sigma_zz -0.0497 -0.9870 -0.1531 H 118 Anisotropy: 0.0412 J-coupling Diamagnetic -0.0207 -0.0034 0.0077 -0.0021 -0.0536 -0.0007 0.0095 -0.0045 -0.0293 H 118 Isotropic: -0.0345 10^19kg m^-2 s^-2 A^-2 H 118 Eigenvalue sigma_xx -0.0150 H 118 Eigenvector sigma_xx -0.8435 0.0957 -0.5285 H 118 Eigenvalue sigma_yy -0.0346 H 118 Eigenvector sigma_yy -0.5337 -0.0389 0.8448 H 118 Eigenvalue sigma_zz -0.0540 H 118 Eigenvector sigma_zz -0.0603 -0.9946 -0.0839 H 118 Anisotropy: -0.0292 J-coupling Total ************************************ ************************************ ************************************ H 118 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 118 Eigenvalue sigma_xx ************ H 118 Eigenvector sigma_xx 0.8906 0.4505 -0.0632 H 118 Eigenvalue sigma_yy ************ H 118 Eigenvector sigma_yy -0.2620 0.3942 -0.8809 H 118 Eigenvalue sigma_zz ************ H 118 Eigenvector sigma_zz -0.3719 0.8010 0.4691 H 118 Anisotropy: ************ ============ Atom: H 119 ============ H 119 Coordinates 7.021 -7.270 -4.175 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 119 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 119 Eigenvalue sigma_xx ************ H 119 Eigenvector sigma_xx 0.8425 0.5332 0.0773 H 119 Eigenvalue sigma_yy ************ H 119 Eigenvector sigma_yy -0.5179 0.7620 0.3888 H 119 Eigenvalue sigma_zz ************ H 119 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 H 119 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 119 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 119 Eigenvalue sigma_xx ************ H 119 Eigenvector sigma_xx 0.9960 -0.0238 0.0862 H 119 Eigenvalue sigma_yy ************ H 119 Eigenvector sigma_yy -0.0818 0.1455 0.9860 H 119 Eigenvalue sigma_zz ************ H 119 Eigenvector sigma_zz 0.0360 0.9891 -0.1430 H 119 Anisotropy: ************ J-coupling Paramagnetic 0.0354 0.0005 0.0027 -0.0030 0.0590 0.0059 0.0047 0.0051 0.0519 H 119 Isotropic: 0.0488 10^19kg m^-2 s^-2 A^-2 H 119 Eigenvalue sigma_xx 0.0344 H 119 Eigenvector sigma_xx 0.9669 0.1011 -0.2343 H 119 Eigenvalue sigma_yy 0.0499 H 119 Eigenvector sigma_yy -0.2538 0.4780 -0.8409 H 119 Eigenvalue sigma_zz 0.0620 H 119 Eigenvector sigma_zz 0.0270 0.8725 0.4879 H 119 Anisotropy: 0.0199 J-coupling Diamagnetic -0.0265 -0.0016 -0.0027 0.0035 -0.0413 -0.0024 -0.0063 -0.0031 -0.0342 H 119 Isotropic: -0.0340 10^19kg m^-2 s^-2 A^-2 H 119 Eigenvalue sigma_xx -0.0242 H 119 Eigenvector sigma_xx -0.8942 -0.1166 0.4322 H 119 Eigenvalue sigma_yy -0.0355 H 119 Eigenvector sigma_yy 0.4457 -0.3206 0.8358 H 119 Eigenvalue sigma_zz -0.0423 H 119 Eigenvector sigma_zz -0.0411 -0.9400 -0.3387 H 119 Anisotropy: -0.0124 J-coupling Total ************************************ ************************************ ************************************ H 119 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 119 Eigenvalue sigma_xx ************ H 119 Eigenvector sigma_xx 0.9983 -0.0415 0.0413 H 119 Eigenvalue sigma_yy ************ H 119 Eigenvector sigma_yy 0.0095 0.8111 0.5848 H 119 Eigenvalue sigma_zz ************ H 119 Eigenvector sigma_zz -0.0577 -0.5834 0.8101 H 119 Anisotropy: ************ ============ Atom: H 120 ============ H 120 Coordinates 7.237 -5.816 -2.213 A J-coupling Fermi Contact ************************************ ************************************ ************************************ H 120 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 120 Eigenvalue sigma_xx ************ H 120 Eigenvector sigma_xx 0.8443 0.5304 0.0760 H 120 Eigenvalue sigma_yy ************ H 120 Eigenvector sigma_yy -0.5149 0.7640 0.3889 H 120 Eigenvalue sigma_zz ************ H 120 Eigenvector sigma_zz 0.1482 -0.3675 0.9182 H 120 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ H 120 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 120 Eigenvalue sigma_xx ************ H 120 Eigenvector sigma_xx -0.7266 -0.2709 0.6314 H 120 Eigenvalue sigma_yy ************ H 120 Eigenvector sigma_yy 0.0920 -0.9491 -0.3014 H 120 Eigenvalue sigma_zz ************ H 120 Eigenvector sigma_zz 0.6809 -0.1609 0.7145 H 120 Anisotropy: ************ J-coupling Paramagnetic 0.0113 -0.0027 -0.0014 -0.0042 0.0604 0.0049 -0.0129 -0.0019 0.0843 H 120 Isotropic: 0.0520 10^19kg m^-2 s^-2 A^-2 H 120 Eigenvalue sigma_xx 0.0104 H 120 Eigenvector sigma_xx -0.9934 -0.0655 -0.0944 H 120 Eigenvalue sigma_yy 0.0605 H 120 Eigenvector sigma_yy -0.0580 0.9951 -0.0803 H 120 Eigenvalue sigma_zz 0.0852 H 120 Eigenvector sigma_zz -0.0992 0.0743 0.9923 H 120 Anisotropy: 0.0497 J-coupling Diamagnetic -0.0065 0.0011 0.0003 0.0034 -0.0418 -0.0011 0.0068 0.0031 -0.0580 H 120 Isotropic: -0.0354 10^19kg m^-2 s^-2 A^-2 H 120 Eigenvalue sigma_xx -0.0061 H 120 Eigenvector sigma_xx -0.9956 -0.0637 -0.0691 H 120 Eigenvalue sigma_yy -0.0419 H 120 Eigenvector sigma_yy 0.0670 -0.9966 -0.0471 H 120 Eigenvalue sigma_zz -0.0583 H 120 Eigenvector sigma_zz 0.0658 0.0516 -0.9965 H 120 Anisotropy: -0.0343 J-coupling Total ************************************ ************************************ ************************************ H 120 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 H 120 Eigenvalue sigma_xx ************ H 120 Eigenvector sigma_xx -0.7277 -0.2711 0.6301 H 120 Eigenvalue sigma_yy ************ H 120 Eigenvector sigma_yy 0.0924 -0.9489 -0.3017 H 120 Eigenvalue sigma_zz ************ H 120 Eigenvector sigma_zz 0.6797 -0.1613 0.7155 H 120 Anisotropy: ************ ============ Atom: C 1 ============ C 1 Coordinates -3.816 0.687 -0.054 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 1 Eigenvalue sigma_xx ************ C 1 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 1 Eigenvalue sigma_yy ************ C 1 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 1 Eigenvalue sigma_zz ************ C 1 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 1 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 1 Eigenvalue sigma_xx ************ C 1 Eigenvector sigma_xx 0.1654 -0.8776 0.4500 C 1 Eigenvalue sigma_yy ************ C 1 Eigenvector sigma_yy 0.8634 -0.0917 -0.4961 C 1 Eigenvalue sigma_zz ************ C 1 Eigenvector sigma_zz 0.4766 0.4706 0.7425 C 1 Anisotropy: ************ J-coupling Paramagnetic -1.2795 -0.6251 -1.9262 0.7036 -0.6583 1.2561 -0.5861 -1.1936 -1.7309 C 1 Isotropic: -1.2229 10^19kg m^-2 s^-2 A^-2 C 1 Eigenvalue sigma_xx -0.2287 C 1 Eigenvector sigma_xx 0.7672 0.0234 -0.6410 C 1 Eigenvalue sigma_yy -0.6574 C 1 Eigenvector sigma_yy -0.0031 0.9995 0.0328 C 1 Eigenvalue sigma_zz -2.7826 C 1 Eigenvector sigma_zz -0.6414 0.0231 -0.7668 C 1 Anisotropy: -2.3396 J-coupling Diamagnetic 0.2547 -0.2817 0.1491 -0.3055 0.1277 -0.1787 0.1376 -0.1568 -0.0659 C 1 Isotropic: 0.1055 10^19kg m^-2 s^-2 A^-2 C 1 Eigenvalue sigma_xx -0.0836 C 1 Eigenvector sigma_xx 0.6740 0.5207 -0.5240 C 1 Eigenvalue sigma_yy -0.1662 C 1 Eigenvector sigma_yy 0.1495 0.5985 0.7870 C 1 Eigenvalue sigma_zz 0.5663 C 1 Eigenvector sigma_zz -0.7234 0.6088 -0.3256 C 1 Anisotropy: 0.6912 J-coupling Total ************************************ ************************************ ************************************ C 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 1 Eigenvalue sigma_xx ************ C 1 Eigenvector sigma_xx 0.7998 0.5945 0.0831 C 1 Eigenvalue sigma_yy ************ C 1 Eigenvector sigma_yy -0.5758 0.7208 0.3858 C 1 Eigenvalue sigma_zz ************ C 1 Eigenvector sigma_zz 0.1695 -0.3564 0.9188 C 1 Anisotropy: ************ ============ Atom: C 2 ============ C 2 Coordinates -4.903 1.456 -0.775 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 2 Eigenvalue sigma_xx ************ C 2 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 2 Eigenvalue sigma_yy ************ C 2 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 2 Eigenvalue sigma_zz ************ C 2 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 2 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 2 Eigenvalue sigma_xx ************ C 2 Eigenvector sigma_xx 0.5425 0.8361 -0.0817 C 2 Eigenvalue sigma_yy ************ C 2 Eigenvector sigma_yy -0.6938 0.5008 0.5175 C 2 Eigenvalue sigma_zz ************ C 2 Eigenvector sigma_zz 0.4736 -0.2241 0.8518 C 2 Anisotropy: ************ J-coupling Paramagnetic -0.8631 0.9782 0.0593 -2.1494 -3.3055 1.3442 -2.8338 -1.5412 1.2748 C 2 Isotropic: -0.9646 10^19kg m^-2 s^-2 A^-2 C 2 Eigenvalue sigma_xx -1.3782 C 2 Eigenvector sigma_xx 0.8545 -0.2819 0.4363 C 2 Eigenvalue sigma_yy 1.9627 C 2 Eigenvector sigma_yy -0.4459 0.0328 0.8945 C 2 Eigenvalue sigma_zz -3.4783 C 2 Eigenvector sigma_zz 0.2665 0.9589 0.0977 C 2 Anisotropy: -3.7705 J-coupling Diamagnetic 0.0541 -0.1029 0.0776 -0.0887 0.0001 -0.0480 0.1112 -0.0776 -0.0420 C 2 Isotropic: 0.0041 10^19kg m^-2 s^-2 A^-2 C 2 Eigenvalue sigma_xx -0.0711 C 2 Eigenvector sigma_xx -0.5026 -0.8436 -0.1893 C 2 Eigenvalue sigma_yy -0.1002 C 2 Eigenvector sigma_yy -0.4789 0.0893 0.8733 C 2 Eigenvalue sigma_zz 0.1835 C 2 Eigenvector sigma_zz 0.7197 -0.5296 0.4489 C 2 Anisotropy: 0.2692 J-coupling Total ************************************ ************************************ ************************************ C 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 2 Eigenvalue sigma_xx ************ C 2 Eigenvector sigma_xx 0.8637 0.5034 0.0227 C 2 Eigenvalue sigma_yy ************ C 2 Eigenvector sigma_yy -0.4715 0.7914 0.3892 C 2 Eigenvalue sigma_zz ************ C 2 Eigenvector sigma_zz 0.1779 -0.3469 0.9209 C 2 Anisotropy: ************ ============ Atom: C 3 ============ C 3 Coordinates -4.234 -2.485 2.658 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 3 Eigenvalue sigma_xx ************ C 3 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 3 Eigenvalue sigma_yy ************ C 3 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 3 Eigenvalue sigma_zz ************ C 3 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 3 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 3 Eigenvalue sigma_xx ************ C 3 Eigenvector sigma_xx 0.5826 -0.7854 -0.2093 C 3 Eigenvalue sigma_yy ************ C 3 Eigenvector sigma_yy -0.5764 -0.5807 0.5749 C 3 Eigenvalue sigma_zz ************ C 3 Eigenvector sigma_zz -0.5731 -0.2143 -0.7910 C 3 Anisotropy: ************ J-coupling Paramagnetic -0.2862 -0.1257 0.0863 -0.2214 -0.0260 -0.0395 0.2408 0.5303 -0.3404 C 3 Isotropic: -0.2175 10^19kg m^-2 s^-2 A^-2 C 3 Eigenvalue sigma_xx 0.1249 C 3 Eigenvector sigma_xx -0.2203 0.8926 0.3933 C 3 Eigenvalue sigma_yy -0.1493 C 3 Eigenvector sigma_yy -0.7986 0.0664 -0.5982 C 3 Eigenvalue sigma_zz -0.6283 C 3 Eigenvector sigma_zz -0.5601 -0.4459 0.6982 C 3 Anisotropy: -0.6161 J-coupling Diamagnetic 0.1161 0.1017 -0.1073 0.1047 0.0778 -0.0673 -0.1072 -0.0612 0.0836 C 3 Isotropic: 0.0925 10^19kg m^-2 s^-2 A^-2 C 3 Eigenvalue sigma_xx 0.0164 C 3 Eigenvector sigma_xx 0.0071 0.7172 0.6969 C 3 Eigenvalue sigma_yy -0.0190 C 3 Eigenvector sigma_yy 0.7405 -0.4721 0.4783 C 3 Eigenvalue sigma_zz 0.2801 C 3 Eigenvector sigma_zz -0.6720 -0.5126 0.5344 C 3 Anisotropy: 0.2814 J-coupling Total ************************************ ************************************ ************************************ C 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 3 Eigenvalue sigma_xx ************ C 3 Eigenvector sigma_xx 0.8726 0.4670 0.1434 C 3 Eigenvalue sigma_yy ************ C 3 Eigenvector sigma_yy -0.4824 0.7776 0.4033 C 3 Eigenvalue sigma_zz ************ C 3 Eigenvector sigma_zz 0.0768 -0.4211 0.9038 C 3 Anisotropy: ************ ============ Atom: C 4 ============ C 4 Coordinates -1.611 -2.574 3.699 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 4 Eigenvalue sigma_xx ************ C 4 Eigenvector sigma_xx 0.8410 0.5353 0.0782 C 4 Eigenvalue sigma_yy ************ C 4 Eigenvector sigma_yy -0.5202 0.7604 0.3888 C 4 Eigenvalue sigma_zz ************ C 4 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 4 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 4 Eigenvalue sigma_xx ************ C 4 Eigenvector sigma_xx 0.8596 -0.2154 0.4634 C 4 Eigenvalue sigma_yy ************ C 4 Eigenvector sigma_yy -0.1649 0.7413 0.6506 C 4 Eigenvalue sigma_zz ************ C 4 Eigenvector sigma_zz -0.4837 -0.6356 0.6017 C 4 Anisotropy: ************ J-coupling Paramagnetic -0.2164 -0.1749 -0.0674 -0.2735 -0.6551 0.1418 0.2551 0.2854 -0.4442 C 4 Isotropic: -0.4386 10^19kg m^-2 s^-2 A^-2 C 4 Eigenvalue sigma_xx -0.1220 C 4 Eigenvector sigma_xx 0.9239 -0.3823 0.0157 C 4 Eigenvalue sigma_yy -0.3181 C 4 Eigenvector sigma_yy 0.1692 0.4449 0.8795 C 4 Eigenvalue sigma_zz -0.8756 C 4 Eigenvector sigma_zz -0.3432 -0.8099 0.4757 C 4 Anisotropy: -0.6555 J-coupling Diamagnetic -0.0148 -0.0256 0.0184 -0.0169 0.0891 -0.1191 0.0003 -0.1193 0.1903 C 4 Isotropic: 0.0882 10^19kg m^-2 s^-2 A^-2 C 4 Eigenvalue sigma_xx 0.0152 C 4 Eigenvector sigma_xx -0.3700 0.7587 0.5362 C 4 Eigenvalue sigma_yy -0.0212 C 4 Eigenvector sigma_yy 0.9265 0.3439 0.1527 C 4 Eigenvalue sigma_zz 0.2705 C 4 Eigenvector sigma_zz 0.0685 -0.5533 0.8302 C 4 Anisotropy: 0.2735 J-coupling Total ************************************ ************************************ ************************************ C 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 4 Eigenvalue sigma_xx ************ C 4 Eigenvector sigma_xx 0.9223 0.2963 0.2480 C 4 Eigenvalue sigma_yy ************ C 4 Eigenvector sigma_yy 0.0586 0.5272 -0.8477 C 4 Eigenvalue sigma_zz ************ C 4 Eigenvector sigma_zz -0.3820 0.7964 0.4689 C 4 Anisotropy: ************ ============ Atom: C 5 ============ C 5 Coordinates -2.284 -4.153 1.362 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 5 Eigenvalue sigma_xx ************ C 5 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 5 Eigenvalue sigma_yy ************ C 5 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 5 Eigenvalue sigma_zz ************ C 5 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 5 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 5 Eigenvalue sigma_xx ************ C 5 Eigenvector sigma_xx 0.9708 0.1342 -0.1991 C 5 Eigenvalue sigma_yy ************ C 5 Eigenvector sigma_yy 0.1613 -0.9787 0.1267 C 5 Eigenvalue sigma_zz ************ C 5 Eigenvector sigma_zz 0.1778 0.1551 0.9718 C 5 Anisotropy: ************ J-coupling Paramagnetic 0.1246 -0.0607 0.2285 -0.3217 -0.6354 0.2668 0.2559 -0.0108 -0.0280 C 5 Isotropic: -0.1796 10^19kg m^-2 s^-2 A^-2 C 5 Eigenvalue sigma_xx -0.1178 C 5 Eigenvector sigma_xx -0.4900 0.3756 0.7867 C 5 Eigenvalue sigma_yy 0.3095 C 5 Eigenvector sigma_yy -0.8251 0.0914 -0.5575 C 5 Eigenvalue sigma_zz -0.7305 C 5 Eigenvector sigma_zz 0.2813 0.9223 -0.2651 C 5 Anisotropy: -0.8264 J-coupling Diamagnetic -0.0047 0.0223 -0.0059 0.0406 0.3108 -0.0641 -0.0073 -0.0364 0.0017 C 5 Isotropic: 0.1026 10^19kg m^-2 s^-2 A^-2 C 5 Eigenvalue sigma_xx -0.0053 C 5 Eigenvector sigma_xx 0.5125 -0.1844 -0.8387 C 5 Eigenvalue sigma_yy -0.0088 C 5 Eigenvector sigma_yy -0.8531 0.0020 -0.5217 C 5 Eigenvalue sigma_zz 0.3219 C 5 Eigenvector sigma_zz 0.0979 0.9829 -0.1563 C 5 Anisotropy: 0.3290 J-coupling Total ************************************ ************************************ ************************************ C 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 5 Eigenvalue sigma_xx ************ C 5 Eigenvector sigma_xx 0.9368 0.3460 0.0517 C 5 Eigenvalue sigma_yy ************ C 5 Eigenvector sigma_yy -0.0982 0.4019 -0.9104 C 5 Eigenvalue sigma_zz ************ C 5 Eigenvector sigma_zz -0.3358 0.8478 0.4105 C 5 Anisotropy: ************ ============ Atom: C 6 ============ C 6 Coordinates -3.236 -4.593 0.448 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 6 Eigenvalue sigma_xx ************ C 6 Eigenvector sigma_xx 0.8403 0.5364 0.0787 C 6 Eigenvalue sigma_yy ************ C 6 Eigenvector sigma_yy -0.5213 0.7597 0.3887 C 6 Eigenvalue sigma_zz ************ C 6 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 6 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 6 Eigenvalue sigma_xx ************ C 6 Eigenvector sigma_xx 0.9666 0.0393 -0.2534 C 6 Eigenvalue sigma_yy ************ C 6 Eigenvector sigma_yy 0.0596 -0.9956 0.0728 C 6 Eigenvalue sigma_zz ************ C 6 Eigenvector sigma_zz 0.2494 0.0855 0.9646 C 6 Anisotropy: ************ J-coupling Paramagnetic 0.2672 -0.3157 -0.0897 0.0537 -0.4101 0.0302 0.0663 -0.1956 0.1345 C 6 Isotropic: -0.0028 10^19kg m^-2 s^-2 A^-2 C 6 Eigenvalue sigma_xx 0.1464 C 6 Eigenvector sigma_xx -0.0506 -0.1351 0.9895 C 6 Eigenvalue sigma_yy 0.2917 C 6 Eigenvector sigma_yy 0.9822 -0.1863 0.0248 C 6 Eigenvalue sigma_zz -0.4465 C 6 Eigenvector sigma_zz 0.1810 0.9732 0.1421 C 6 Anisotropy: -0.6656 J-coupling Diamagnetic 0.0083 0.0823 0.0004 0.0588 0.2083 -0.0009 0.0136 0.0436 -0.0252 C 6 Isotropic: 0.0638 10^19kg m^-2 s^-2 A^-2 C 6 Eigenvalue sigma_xx -0.0141 C 6 Eigenvector sigma_xx 0.9526 -0.3039 0.0164 C 6 Eigenvalue sigma_yy -0.0271 C 6 Eigenvector sigma_yy 0.0419 0.0777 -0.9961 C 6 Eigenvalue sigma_zz 0.2326 C 6 Eigenvector sigma_zz 0.3014 0.9495 0.0867 C 6 Anisotropy: 0.2532 J-coupling Total ************************************ ************************************ ************************************ C 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 6 Eigenvalue sigma_xx ************ C 6 Eigenvector sigma_xx 0.9673 0.0261 -0.2524 C 6 Eigenvalue sigma_yy ************ C 6 Eigenvector sigma_yy 0.0282 -0.9996 0.0050 C 6 Eigenvalue sigma_zz ************ C 6 Eigenvector sigma_zz 0.2522 0.0119 0.9676 C 6 Anisotropy: ************ ============ Atom: C 7 ============ C 7 Coordinates -1.151 -4.914 1.558 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 7 Eigenvalue sigma_xx ************ C 7 Eigenvector sigma_xx 0.8408 0.5356 0.0784 C 7 Eigenvalue sigma_yy ************ C 7 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 7 Eigenvalue sigma_zz ************ C 7 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 7 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 7 Eigenvalue sigma_xx ************ C 7 Eigenvector sigma_xx 0.8074 0.5890 -0.0350 C 7 Eigenvalue sigma_yy ************ C 7 Eigenvector sigma_yy -0.5414 0.7631 0.3528 C 7 Eigenvalue sigma_zz ************ C 7 Eigenvector sigma_zz 0.2345 -0.2659 0.9350 C 7 Anisotropy: ************ J-coupling Paramagnetic 0.2028 0.2630 0.2492 -0.1901 -0.5028 -0.1354 0.0800 0.0840 0.1334 C 7 Isotropic: -0.0555 10^19kg m^-2 s^-2 A^-2 C 7 Eigenvalue sigma_xx 0.0035 C 7 Eigenvector sigma_xx -0.6253 -0.0844 0.7758 C 7 Eigenvalue sigma_yy 0.3365 C 7 Eigenvector sigma_yy -0.7777 -0.0145 -0.6284 C 7 Eigenvalue sigma_zz -0.5066 C 7 Eigenvector sigma_zz 0.0643 -0.9963 -0.0565 C 7 Anisotropy: -0.6766 J-coupling Diamagnetic -0.0332 -0.0650 0.0167 -0.0162 0.2062 -0.0410 0.0063 -0.0314 -0.0271 C 7 Isotropic: 0.0486 10^19kg m^-2 s^-2 A^-2 C 7 Eigenvalue sigma_xx -0.0299 C 7 Eigenvector sigma_xx 0.4467 0.2101 0.8697 C 7 Eigenvalue sigma_yy -0.0429 C 7 Eigenvector sigma_yy -0.8795 -0.0752 0.4699 C 7 Eigenvalue sigma_zz 0.2186 C 7 Eigenvector sigma_zz 0.1641 -0.9748 0.1512 C 7 Anisotropy: 0.2550 J-coupling Total ************************************ ************************************ ************************************ C 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 7 Eigenvalue sigma_xx ************ C 7 Eigenvector sigma_xx 0.8051 0.5914 -0.0444 C 7 Eigenvalue sigma_yy ************ C 7 Eigenvector sigma_yy -0.5430 0.7652 0.3458 C 7 Eigenvalue sigma_zz ************ C 7 Eigenvector sigma_zz 0.2385 -0.2543 0.9373 C 7 Anisotropy: ************ ============ Atom: C 8 ============ C 8 Coordinates -0.982 -6.116 0.875 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 8 Eigenvalue sigma_xx ************ C 8 Eigenvector sigma_xx 0.8417 0.5343 0.0777 C 8 Eigenvalue sigma_yy ************ C 8 Eigenvector sigma_yy -0.5191 0.7612 0.3888 C 8 Eigenvalue sigma_zz ************ C 8 Eigenvector sigma_zz 0.1485 -0.3676 0.9180 C 8 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 8 Eigenvalue sigma_xx ************ C 8 Eigenvector sigma_xx -0.0969 0.9211 0.3771 C 8 Eigenvalue sigma_yy ************ C 8 Eigenvector sigma_yy 0.9874 0.1365 -0.0797 C 8 Eigenvalue sigma_zz ************ C 8 Eigenvector sigma_zz 0.1249 -0.3647 0.9227 C 8 Anisotropy: ************ J-coupling Paramagnetic 0.1392 0.0047 0.0343 0.0674 -0.3031 0.0774 -0.0527 0.0087 0.0881 C 8 Isotropic: -0.0253 10^19kg m^-2 s^-2 A^-2 C 8 Eigenvalue sigma_xx 0.0923 C 8 Eigenvector sigma_xx 0.1036 0.1170 0.9877 C 8 Eigenvalue sigma_yy 0.1427 C 8 Eigenvector sigma_yy -0.9913 -0.0694 0.1122 C 8 Eigenvalue sigma_zz -0.3108 C 8 Eigenvector sigma_zz 0.0816 -0.9907 0.1088 C 8 Anisotropy: -0.4283 J-coupling Diamagnetic -0.0735 -0.0312 0.0017 -0.0058 0.1697 -0.0132 0.0010 0.0106 -0.0743 C 8 Isotropic: 0.0073 10^19kg m^-2 s^-2 A^-2 C 8 Eigenvalue sigma_xx -0.0733 C 8 Eigenvector sigma_xx 0.6268 0.0519 0.7775 C 8 Eigenvalue sigma_yy -0.0759 C 8 Eigenvector sigma_yy 0.7755 0.0551 -0.6289 C 8 Eigenvalue sigma_zz 0.1711 C 8 Eigenvector sigma_zz 0.0755 -0.9971 0.0057 C 8 Anisotropy: 0.2457 J-coupling Total ************************************ ************************************ ************************************ C 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 8 Eigenvalue sigma_xx ************ C 8 Eigenvector sigma_xx 0.0950 0.9307 0.3533 C 8 Eigenvalue sigma_yy ************ C 8 Eigenvector sigma_yy 0.9884 -0.0460 -0.1448 C 8 Eigenvalue sigma_zz ************ C 8 Eigenvector sigma_zz 0.1186 -0.3629 0.9242 C 8 Anisotropy: ************ ============ Atom: C 9 ============ C 9 Coordinates -1.953 -6.540 0.018 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 9 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 9 Eigenvalue sigma_xx ************ C 9 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 9 Eigenvalue sigma_yy ************ C 9 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 9 Eigenvalue sigma_zz ************ C 9 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 9 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 9 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 9 Eigenvalue sigma_xx ************ C 9 Eigenvector sigma_xx 0.7005 -0.6139 -0.3639 C 9 Eigenvalue sigma_yy ************ C 9 Eigenvector sigma_yy 0.6679 0.7436 0.0312 C 9 Eigenvalue sigma_zz ************ C 9 Eigenvector sigma_zz -0.2514 0.2649 -0.9309 C 9 Anisotropy: ************ J-coupling Paramagnetic 0.3362 0.0008 0.0271 -0.0332 -0.2843 0.0199 -0.0051 -0.0062 0.3122 C 9 Isotropic: 0.1214 10^19kg m^-2 s^-2 A^-2 C 9 Eigenvalue sigma_xx -0.2848 C 9 Eigenvector sigma_xx -0.0263 -0.9996 0.0119 C 9 Eigenvalue sigma_yy 0.3082 C 9 Eigenvector sigma_yy 0.3553 -0.0205 -0.9345 C 9 Eigenvalue sigma_zz 0.3408 C 9 Eigenvector sigma_zz 0.9344 -0.0203 0.3557 C 9 Anisotropy: 0.3291 J-coupling Diamagnetic -0.1324 -0.0084 -0.0008 -0.0011 0.1728 -0.0100 0.0029 0.0238 -0.1188 C 9 Isotropic: -0.0261 10^19kg m^-2 s^-2 A^-2 C 9 Eigenvalue sigma_xx -0.1189 C 9 Eigenvector sigma_xx 0.0849 -0.0222 0.9961 C 9 Eigenvalue sigma_yy -0.1325 C 9 Eigenvector sigma_yy 0.9963 0.0174 -0.0845 C 9 Eigenvalue sigma_zz 0.1730 C 9 Eigenvector sigma_zz -0.0155 0.9996 0.0236 C 9 Anisotropy: 0.2987 J-coupling Total ************************************ ************************************ ************************************ C 9 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 9 Eigenvalue sigma_xx ************ C 9 Eigenvector sigma_xx 0.7735 -0.5179 -0.3653 C 9 Eigenvalue sigma_yy ************ C 9 Eigenvector sigma_yy 0.2351 0.7698 -0.5934 C 9 Eigenvalue sigma_zz ************ C 9 Eigenvector sigma_zz -0.5885 -0.3731 -0.7173 C 9 Anisotropy: ************ ============ Atom: C 10 ============ C 10 Coordinates -3.065 -5.789 -0.208 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 10 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 10 Eigenvalue sigma_xx ************ C 10 Eigenvector sigma_xx 0.8409 0.5356 0.0783 C 10 Eigenvalue sigma_yy ************ C 10 Eigenvector sigma_yy -0.5204 0.7603 0.3888 C 10 Eigenvalue sigma_zz ************ C 10 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 10 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 10 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 10 Eigenvalue sigma_xx ************ C 10 Eigenvector sigma_xx 0.9312 -0.2179 -0.2922 C 10 Eigenvalue sigma_yy ************ C 10 Eigenvector sigma_yy 0.2401 0.9698 0.0419 C 10 Eigenvalue sigma_zz ************ C 10 Eigenvector sigma_zz -0.2743 0.1092 -0.9554 C 10 Anisotropy: ************ J-coupling Paramagnetic -0.0005 0.0018 -0.0638 -0.1566 -0.2068 -0.0512 0.0080 -0.0379 0.1638 C 10 Isotropic: -0.0145 10^19kg m^-2 s^-2 A^-2 C 10 Eigenvalue sigma_xx 0.0242 C 10 Eigenvector sigma_xx 0.9401 -0.3307 0.0824 C 10 Eigenvalue sigma_yy 0.1713 C 10 Eigenvector sigma_yy 0.1190 0.0921 -0.9886 C 10 Eigenvalue sigma_zz -0.2391 C 10 Eigenvector sigma_zz 0.3194 0.9392 0.1259 C 10 Anisotropy: -0.3368 J-coupling Diamagnetic -0.0600 0.0267 0.0077 0.0168 0.1518 0.0033 0.0155 0.0386 -0.0604 C 10 Isotropic: 0.0105 10^19kg m^-2 s^-2 A^-2 C 10 Eigenvalue sigma_xx -0.0531 C 10 Eigenvector sigma_xx 0.7040 -0.1459 0.6950 C 10 Eigenvalue sigma_yy -0.0718 C 10 Eigenvector sigma_yy -0.7024 0.0016 0.7118 C 10 Eigenvalue sigma_zz 0.1563 C 10 Eigenvector sigma_zz 0.1050 0.9893 0.1013 C 10 Anisotropy: 0.2187 J-coupling Total ************************************ ************************************ ************************************ C 10 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 10 Eigenvalue sigma_xx ************ C 10 Eigenvector sigma_xx 0.9487 -0.1010 -0.2995 C 10 Eigenvalue sigma_yy ************ C 10 Eigenvector sigma_yy 0.1378 -0.7207 0.6794 C 10 Eigenvalue sigma_zz ************ C 10 Eigenvector sigma_zz -0.2845 -0.6858 -0.6699 C 10 Anisotropy: ************ ============ Atom: C 11 ============ C 11 Coordinates -0.914 -1.471 4.098 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 11 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 11 Eigenvalue sigma_xx ************ C 11 Eigenvector sigma_xx 0.8392 0.5380 0.0794 C 11 Eigenvalue sigma_yy ************ C 11 Eigenvector sigma_yy -0.5230 0.7585 0.3887 C 11 Eigenvalue sigma_zz ************ C 11 Eigenvector sigma_zz 0.1489 -0.3677 0.9179 C 11 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 11 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 11 Eigenvalue sigma_xx ************ C 11 Eigenvector sigma_xx -0.6089 0.1961 -0.7687 C 11 Eigenvalue sigma_yy ************ C 11 Eigenvector sigma_yy 0.4027 0.9112 -0.0866 C 11 Eigenvalue sigma_zz ************ C 11 Eigenvector sigma_zz -0.6834 0.3623 0.6338 C 11 Anisotropy: ************ J-coupling Paramagnetic 0.1323 -0.0723 -0.2771 -0.5483 -0.2658 -0.2866 -0.0002 0.4323 -0.3245 C 11 Isotropic: -0.1527 10^19kg m^-2 s^-2 A^-2 C 11 Eigenvalue sigma_xx 0.3389 C 11 Eigenvector sigma_xx -0.8544 0.4661 0.2297 C 11 Eigenvalue sigma_yy -0.3614 C 11 Eigenvector sigma_yy 0.1853 -0.1398 0.9727 C 11 Eigenvalue sigma_zz -0.4355 C 11 Eigenvector sigma_zz -0.4855 -0.8736 -0.0331 C 11 Anisotropy: -0.4243 J-coupling Diamagnetic 0.0211 -0.0298 0.0828 -0.0122 0.0136 0.0004 0.0543 -0.0421 0.2228 C 11 Isotropic: 0.0858 10^19kg m^-2 s^-2 A^-2 C 11 Eigenvalue sigma_xx -0.0095 C 11 Eigenvector sigma_xx 0.8055 0.5623 -0.1872 C 11 Eigenvalue sigma_yy 0.0202 C 11 Eigenvector sigma_yy -0.5121 0.8194 0.2575 C 11 Eigenvalue sigma_zz 0.2468 C 11 Eigenvector sigma_zz 0.2982 -0.1116 0.9480 C 11 Anisotropy: 0.2415 J-coupling Total ************************************ ************************************ ************************************ C 11 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 11 Eigenvalue sigma_xx ************ C 11 Eigenvector sigma_xx 0.8898 -0.3874 0.2410 C 11 Eigenvalue sigma_yy ************ C 11 Eigenvector sigma_yy -0.3857 -0.9209 -0.0562 C 11 Eigenvalue sigma_zz ************ C 11 Eigenvector sigma_zz -0.2437 0.0430 0.9689 C 11 Anisotropy: ************ ============ Atom: C 12 ============ C 12 Coordinates -1.735 -3.636 4.595 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 12 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 12 Eigenvalue sigma_xx ************ C 12 Eigenvector sigma_xx 0.8414 0.5347 0.0779 C 12 Eigenvalue sigma_yy ************ C 12 Eigenvector sigma_yy -0.5195 0.7609 0.3888 C 12 Eigenvalue sigma_zz ************ C 12 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 12 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 12 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 12 Eigenvalue sigma_xx ************ C 12 Eigenvector sigma_xx 0.6928 0.6314 -0.3484 C 12 Eigenvalue sigma_yy ************ C 12 Eigenvector sigma_yy -0.6975 0.4637 -0.5464 C 12 Eigenvalue sigma_zz ************ C 12 Eigenvector sigma_zz 0.1834 -0.6215 -0.7616 C 12 Anisotropy: ************ J-coupling Paramagnetic 0.0418 0.0186 -0.0551 0.0093 0.0579 0.1757 -0.1315 -0.0970 -0.3058 C 12 Isotropic: -0.0687 10^19kg m^-2 s^-2 A^-2 C 12 Eigenvalue sigma_xx 0.0596 C 12 Eigenvector sigma_xx 0.5270 -0.8201 -0.2229 C 12 Eigenvalue sigma_yy 0.0680 C 12 Eigenvector sigma_yy -0.8142 -0.5624 0.1441 C 12 Eigenvalue sigma_zz -0.3336 C 12 Eigenvector sigma_zz 0.2435 -0.1055 0.9641 C 12 Anisotropy: -0.3974 J-coupling Diamagnetic -0.0658 -0.0036 -0.0021 -0.0049 0.0368 -0.0864 -0.0064 -0.0727 0.0523 C 12 Isotropic: 0.0078 10^19kg m^-2 s^-2 A^-2 C 12 Eigenvalue sigma_xx -0.0342 C 12 Eigenvector sigma_xx -0.1879 0.7276 0.6598 C 12 Eigenvalue sigma_yy -0.0669 C 12 Eigenvector sigma_yy -0.9822 -0.1382 -0.1274 C 12 Eigenvalue sigma_zz 0.1244 C 12 Eigenvector sigma_zz -0.0015 -0.6720 0.7406 C 12 Anisotropy: 0.1750 J-coupling Total ************************************ ************************************ ************************************ C 12 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 12 Eigenvalue sigma_xx ************ C 12 Eigenvector sigma_xx 0.6455 0.6433 -0.4118 C 12 Eigenvalue sigma_yy ************ C 12 Eigenvector sigma_yy 0.6891 -0.2579 0.6772 C 12 Eigenvalue sigma_zz ************ C 12 Eigenvector sigma_zz 0.3294 -0.7209 -0.6098 C 12 Anisotropy: ************ ============ Atom: C 13 ============ C 13 Coordinates -1.142 -3.566 5.848 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 13 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 13 Eigenvalue sigma_xx ************ C 13 Eigenvector sigma_xx 0.8673 0.4942 0.0606 C 13 Eigenvalue sigma_yy ************ C 13 Eigenvector sigma_yy -0.4764 0.7884 0.3891 C 13 Eigenvalue sigma_zz ************ C 13 Eigenvector sigma_zz 0.1445 -0.3663 0.9192 C 13 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 13 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 13 Eigenvalue sigma_xx ************ C 13 Eigenvector sigma_xx 0.0808 0.4147 0.9064 C 13 Eigenvalue sigma_yy ************ C 13 Eigenvector sigma_yy 0.9323 -0.3531 0.0784 C 13 Eigenvalue sigma_zz ************ C 13 Eigenvector sigma_zz 0.3525 0.8387 -0.4152 C 13 Anisotropy: ************ J-coupling Paramagnetic 0.0737 0.0836 -0.0373 0.0163 0.0824 0.0625 -0.0396 -0.0921 -0.0640 C 13 Isotropic: 0.0307 10^19kg m^-2 s^-2 A^-2 C 13 Eigenvalue sigma_xx 0.0310 C 13 Eigenvector sigma_xx 0.6831 -0.7114 -0.1655 C 13 Eigenvalue sigma_yy -0.0741 C 13 Eigenvector sigma_yy -0.2478 -0.0126 -0.9687 C 13 Eigenvalue sigma_zz 0.1352 C 13 Eigenvector sigma_zz 0.6870 0.7027 -0.1849 C 13 Anisotropy: 0.1567 J-coupling Diamagnetic -0.0716 -0.0094 0.0164 -0.0089 -0.0210 -0.0480 0.0085 -0.0453 0.0365 C 13 Isotropic: -0.0187 10^19kg m^-2 s^-2 A^-2 C 13 Eigenvalue sigma_xx -0.0469 C 13 Eigenvector sigma_xx -0.0716 0.8660 0.4948 C 13 Eigenvalue sigma_yy 0.0643 C 13 Eigenvector sigma_yy 0.1120 -0.4860 0.8668 C 13 Eigenvalue sigma_zz -0.0735 C 13 Eigenvector sigma_zz -0.9911 -0.1175 0.0622 C 13 Anisotropy: -0.0821 J-coupling Total ************************************ ************************************ ************************************ C 13 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 13 Eigenvalue sigma_xx ************ C 13 Eigenvector sigma_xx 0.0802 0.4146 0.9065 C 13 Eigenvalue sigma_yy ************ C 13 Eigenvector sigma_yy 0.9323 -0.3529 0.0790 C 13 Eigenvalue sigma_zz ************ C 13 Eigenvector sigma_zz 0.3526 0.8388 -0.4148 C 13 Anisotropy: ************ ============ Atom: C 14 ============ C 14 Coordinates -0.462 -2.436 6.223 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 14 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 14 Eigenvalue sigma_xx ************ C 14 Eigenvector sigma_xx 0.8408 0.5356 0.0784 C 14 Eigenvalue sigma_yy ************ C 14 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 14 Eigenvalue sigma_zz ************ C 14 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 14 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 14 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 14 Eigenvalue sigma_xx ************ C 14 Eigenvector sigma_xx -0.4605 -0.8762 0.1423 C 14 Eigenvalue sigma_yy ************ C 14 Eigenvector sigma_yy 0.6571 -0.4443 -0.6090 C 14 Eigenvalue sigma_zz ************ C 14 Eigenvector sigma_zz 0.5968 -0.1869 0.7803 C 14 Anisotropy: ************ J-coupling Paramagnetic 0.0422 0.0086 -0.0360 0.0660 0.1197 0.0983 -0.0583 -0.0256 -0.1694 C 14 Isotropic: -0.0025 10^19kg m^-2 s^-2 A^-2 C 14 Eigenvalue sigma_xx 0.0425 C 14 Eigenvector sigma_xx -0.9121 0.3188 0.2576 C 14 Eigenvalue sigma_yy 0.1357 C 14 Eigenvector sigma_yy 0.3441 0.9371 0.0586 C 14 Eigenvalue sigma_zz -0.1857 C 14 Eigenvector sigma_zz 0.2228 -0.1421 0.9645 C 14 Anisotropy: -0.2748 J-coupling Diamagnetic -0.0595 -0.0121 0.0377 -0.0083 -0.0503 -0.0200 0.0264 -0.0298 0.0547 C 14 Isotropic: -0.0183 10^19kg m^-2 s^-2 A^-2 C 14 Eigenvalue sigma_xx -0.0553 C 14 Eigenvector sigma_xx -0.2033 0.9406 0.2721 C 14 Eigenvalue sigma_yy -0.0689 C 14 Eigenvector sigma_yy -0.9460 -0.2603 0.1930 C 14 Eigenvalue sigma_zz 0.0691 C 14 Eigenvector sigma_zz 0.2523 -0.2181 0.9427 C 14 Anisotropy: 0.1311 J-coupling Total ************************************ ************************************ ************************************ C 14 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 14 Eigenvalue sigma_xx ************ C 14 Eigenvector sigma_xx 0.4517 0.8855 -0.1093 C 14 Eigenvalue sigma_yy ************ C 14 Eigenvector sigma_yy -0.6986 0.4272 0.5740 C 14 Eigenvalue sigma_zz ************ C 14 Eigenvector sigma_zz 0.5550 -0.1829 0.8115 C 14 Anisotropy: ************ ============ Atom: C 15 ============ C 15 Coordinates -0.331 -1.396 5.366 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 15 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 15 Eigenvalue sigma_xx ************ C 15 Eigenvector sigma_xx 0.8408 0.5357 0.0784 C 15 Eigenvalue sigma_yy ************ C 15 Eigenvector sigma_yy -0.5206 0.7602 0.3888 C 15 Eigenvalue sigma_zz ************ C 15 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 15 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 15 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 15 Eigenvalue sigma_xx ************ C 15 Eigenvector sigma_xx 0.6991 0.7147 -0.0229 C 15 Eigenvalue sigma_yy ************ C 15 Eigenvector sigma_yy -0.6646 0.6612 0.3481 C 15 Eigenvalue sigma_zz ************ C 15 Eigenvector sigma_zz 0.2639 -0.2281 0.9372 C 15 Anisotropy: ************ J-coupling Paramagnetic 0.0289 0.0438 -0.0743 -0.0058 0.0486 0.0280 -0.1059 -0.1568 -0.1781 C 15 Isotropic: -0.0335 10^19kg m^-2 s^-2 A^-2 C 15 Eigenvalue sigma_xx 0.0214 C 15 Eigenvector sigma_xx 0.7035 -0.7050 -0.0900 C 15 Eigenvalue sigma_yy 0.1007 C 15 Eigenvector sigma_yy 0.6361 0.6810 -0.3629 C 15 Eigenvalue sigma_zz -0.2227 C 15 Eigenvector sigma_zz 0.3171 0.1980 0.9275 C 15 Anisotropy: -0.2837 J-coupling Diamagnetic -0.0268 -0.0132 0.0627 -0.0012 -0.0372 0.0115 0.0421 -0.0183 0.0986 C 15 Isotropic: 0.0115 10^19kg m^-2 s^-2 A^-2 C 15 Eigenvalue sigma_xx -0.0346 C 15 Eigenvector sigma_xx 0.4065 -0.8952 -0.1828 C 15 Eigenvalue sigma_yy -0.0486 C 15 Eigenvector sigma_yy 0.8472 0.4443 -0.2914 C 15 Eigenvalue sigma_zz 0.1178 C 15 Eigenvector sigma_zz 0.3420 -0.0364 0.9390 C 15 Anisotropy: 0.1594 J-coupling Total ************************************ ************************************ ************************************ C 15 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 15 Eigenvalue sigma_xx ************ C 15 Eigenvector sigma_xx 0.6283 0.7756 0.0598 C 15 Eigenvalue sigma_yy ************ C 15 Eigenvector sigma_yy -0.7395 0.5717 0.3555 C 15 Eigenvalue sigma_zz ************ C 15 Eigenvector sigma_zz 0.2415 -0.2676 0.9328 C 15 Anisotropy: ************ ============ Atom: C 16 ============ C 16 Coordinates -4.864 -1.261 2.723 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 16 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 16 Eigenvalue sigma_xx ************ C 16 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 16 Eigenvalue sigma_yy ************ C 16 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 16 Eigenvalue sigma_zz ************ C 16 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 16 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 16 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 16 Eigenvalue sigma_xx ************ C 16 Eigenvector sigma_xx -0.7638 -0.4501 -0.4626 C 16 Eigenvalue sigma_yy ************ C 16 Eigenvector sigma_yy 0.6195 -0.7124 -0.3297 C 16 Eigenvalue sigma_zz ************ C 16 Eigenvector sigma_zz 0.1812 0.5384 -0.8230 C 16 Anisotropy: ************ J-coupling Paramagnetic -0.2518 -0.1596 0.2761 0.2877 0.1226 0.0171 0.4798 0.2805 0.2339 C 16 Isotropic: 0.0349 10^19kg m^-2 s^-2 A^-2 C 16 Eigenvalue sigma_xx 0.0554 C 16 Eigenvector sigma_xx 0.2090 -0.9219 0.3262 C 16 Eigenvalue sigma_yy -0.4586 C 16 Eigenvector sigma_yy 0.8750 0.0273 -0.4834 C 16 Eigenvalue sigma_zz 0.5079 C 16 Eigenvector sigma_zz 0.4367 0.3864 0.8124 C 16 Anisotropy: 0.7095 J-coupling Diamagnetic 0.1817 0.0318 -0.1135 0.0056 -0.0011 0.0179 -0.1239 0.0002 0.0728 C 16 Isotropic: 0.0845 10^19kg m^-2 s^-2 A^-2 C 16 Eigenvalue sigma_xx 0.0153 C 16 Eigenvector sigma_xx 0.3448 0.7241 0.5973 C 16 Eigenvalue sigma_yy -0.0202 C 16 Eigenvector sigma_yy 0.4139 -0.6884 0.5956 C 16 Eigenvalue sigma_zz 0.2583 C 16 Eigenvector sigma_zz -0.8425 -0.0419 0.5371 C 16 Anisotropy: 0.2607 J-coupling Total ************************************ ************************************ ************************************ C 16 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 16 Eigenvalue sigma_xx ************ C 16 Eigenvector sigma_xx 0.7517 0.5156 0.4113 C 16 Eigenvalue sigma_yy ************ C 16 Eigenvector sigma_yy 0.6505 -0.6825 -0.3333 C 16 Eigenvalue sigma_zz ************ C 16 Eigenvector sigma_zz -0.1089 -0.5181 0.8484 C 16 Anisotropy: ************ ============ Atom: C 17 ============ C 17 Coordinates -4.932 -3.613 3.055 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 17 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 17 Eigenvalue sigma_xx ************ C 17 Eigenvector sigma_xx 0.8408 0.5357 0.0784 C 17 Eigenvalue sigma_yy ************ C 17 Eigenvector sigma_yy -0.5206 0.7602 0.3888 C 17 Eigenvalue sigma_zz ************ C 17 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 17 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 17 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 17 Eigenvalue sigma_xx ************ C 17 Eigenvector sigma_xx 0.9515 0.0376 -0.3052 C 17 Eigenvalue sigma_yy ************ C 17 Eigenvector sigma_yy 0.1251 -0.9540 0.2725 C 17 Eigenvalue sigma_zz ************ C 17 Eigenvector sigma_zz 0.2809 0.2975 0.9125 C 17 Anisotropy: ************ J-coupling Paramagnetic -0.2469 0.0723 0.1172 -0.2631 0.1777 0.1301 0.2542 -0.0192 0.0483 C 17 Isotropic: -0.0070 10^19kg m^-2 s^-2 A^-2 C 17 Eigenvalue sigma_xx 0.1368 C 17 Eigenvector sigma_xx 0.4575 -0.1266 0.8802 C 17 Eigenvalue sigma_yy 0.2014 C 17 Eigenvector sigma_yy -0.1225 0.9714 0.2034 C 17 Eigenvalue sigma_zz -0.3591 C 17 Eigenvector sigma_zz -0.8808 -0.2009 0.4289 C 17 Anisotropy: -0.5282 J-coupling Diamagnetic 0.0109 0.0612 -0.0559 0.0763 0.0397 -0.0553 -0.0576 -0.0392 -0.0144 C 17 Isotropic: 0.0121 10^19kg m^-2 s^-2 A^-2 C 17 Eigenvalue sigma_xx -0.0347 C 17 Eigenvector sigma_xx 0.4067 -0.7268 -0.5535 C 17 Eigenvalue sigma_yy -0.0608 C 17 Eigenvector sigma_yy 0.6962 -0.1458 0.7029 C 17 Eigenvalue sigma_zz 0.1318 C 17 Eigenvector sigma_zz 0.5916 0.6712 -0.4467 C 17 Anisotropy: 0.1795 J-coupling Total ************************************ ************************************ ************************************ C 17 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 17 Eigenvalue sigma_xx ************ C 17 Eigenvector sigma_xx 0.6576 0.3934 -0.6425 C 17 Eigenvalue sigma_yy ************ C 17 Eigenvector sigma_yy -0.7532 0.3223 -0.5735 C 17 Eigenvalue sigma_zz ************ C 17 Eigenvector sigma_zz 0.0186 -0.8610 -0.5082 C 17 Anisotropy: ************ ============ Atom: C 18 ============ C 18 Coordinates -6.235 -3.509 3.507 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 18 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 18 Eigenvalue sigma_xx ************ C 18 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 18 Eigenvalue sigma_yy ************ C 18 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 18 Eigenvalue sigma_zz ************ C 18 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 18 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 18 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 18 Eigenvalue sigma_xx ************ C 18 Eigenvector sigma_xx 0.9475 0.1215 -0.2958 C 18 Eigenvalue sigma_yy ************ C 18 Eigenvector sigma_yy 0.1211 -0.9924 -0.0195 C 18 Eigenvalue sigma_zz ************ C 18 Eigenvector sigma_zz 0.2960 0.0173 0.9550 C 18 Anisotropy: ************ J-coupling Paramagnetic -0.0495 -0.0208 0.0483 -0.0876 0.0520 0.0452 0.1210 -0.0770 0.1023 C 18 Isotropic: 0.0349 10^19kg m^-2 s^-2 A^-2 C 18 Eigenvalue sigma_xx 0.0504 C 18 Eigenvector sigma_xx -0.1051 0.8893 0.4451 C 18 Eigenvalue sigma_yy -0.0999 C 18 Eigenvector sigma_yy -0.8928 -0.2815 0.3516 C 18 Eigenvalue sigma_zz 0.1543 C 18 Eigenvector sigma_zz 0.4380 -0.3604 0.8236 C 18 Anisotropy: 0.1790 J-coupling Diamagnetic 0.0122 0.0397 -0.0493 0.0446 -0.0173 -0.0266 -0.0503 -0.0200 -0.0358 C 18 Isotropic: -0.0136 10^19kg m^-2 s^-2 A^-2 C 18 Eigenvalue sigma_xx -0.0436 C 18 Eigenvector sigma_xx 0.3539 -0.8710 -0.3408 C 18 Eigenvalue sigma_yy -0.0673 C 18 Eigenvector sigma_yy 0.5632 -0.0924 0.8211 C 18 Eigenvalue sigma_zz 0.0700 C 18 Eigenvector sigma_zz 0.7467 0.4825 -0.4578 C 18 Anisotropy: 0.1255 J-coupling Total ************************************ ************************************ ************************************ C 18 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 18 Eigenvalue sigma_xx ************ C 18 Eigenvector sigma_xx 0.8867 0.2811 -0.3669 C 18 Eigenvalue sigma_yy ************ C 18 Eigenvector sigma_yy 0.4461 -0.7287 0.5196 C 18 Eigenvalue sigma_zz ************ C 18 Eigenvector sigma_zz 0.1213 0.6245 0.7716 C 18 Anisotropy: ************ ============ Atom: C 19 ============ C 19 Coordinates -6.838 -2.289 3.578 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 19 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 19 Eigenvalue sigma_xx ************ C 19 Eigenvector sigma_xx 0.8410 0.5354 0.0783 C 19 Eigenvalue sigma_yy ************ C 19 Eigenvector sigma_yy -0.5203 0.7604 0.3888 C 19 Eigenvalue sigma_zz ************ C 19 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 19 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 19 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 19 Eigenvalue sigma_xx ************ C 19 Eigenvector sigma_xx -0.2144 -0.9456 0.2448 C 19 Eigenvalue sigma_yy ************ C 19 Eigenvector sigma_yy -0.8386 0.3067 0.4502 C 19 Eigenvalue sigma_zz ************ C 19 Eigenvector sigma_zz -0.5008 -0.1087 -0.8587 C 19 Anisotropy: ************ J-coupling Paramagnetic -0.1022 0.0149 0.0477 -0.0827 0.1396 0.0215 0.1657 -0.0392 0.0842 C 19 Isotropic: 0.0405 10^19kg m^-2 s^-2 A^-2 C 19 Eigenvalue sigma_xx 0.1149 C 19 Eigenvector sigma_xx -0.2634 -0.6254 -0.7345 C 19 Eigenvalue sigma_yy -0.1532 C 19 Eigenvector sigma_yy 0.9094 0.0930 -0.4053 C 19 Eigenvalue sigma_zz 0.1599 C 19 Eigenvector sigma_zz 0.3218 -0.7748 0.5443 C 19 Anisotropy: 0.1791 J-coupling Diamagnetic 0.0406 0.0248 -0.0545 0.0176 -0.0477 -0.0063 -0.0541 -0.0088 -0.0323 C 19 Isotropic: -0.0131 10^19kg m^-2 s^-2 A^-2 C 19 Eigenvalue sigma_xx -0.0508 C 19 Eigenvector sigma_xx 0.0126 -0.9383 -0.3457 C 19 Eigenvalue sigma_yy -0.0623 C 19 Eigenvector sigma_yy 0.4928 -0.2950 0.8186 C 19 Eigenvalue sigma_zz 0.0737 C 19 Eigenvector sigma_zz 0.8701 0.1807 -0.4586 C 19 Anisotropy: 0.1302 J-coupling Total ************************************ ************************************ ************************************ C 19 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 19 Eigenvalue sigma_xx ************ C 19 Eigenvector sigma_xx -0.9419 0.3295 -0.0654 C 19 Eigenvalue sigma_yy ************ C 19 Eigenvector sigma_yy -0.2341 -0.5042 0.8313 C 19 Eigenvalue sigma_zz ************ C 19 Eigenvector sigma_zz -0.2410 -0.7983 -0.5520 C 19 Anisotropy: ************ ============ Atom: C 20 ============ C 20 Coordinates -6.161 -1.150 3.191 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 20 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 20 Eigenvalue sigma_xx ************ C 20 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 20 Eigenvalue sigma_yy ************ C 20 Eigenvector sigma_yy -0.5205 0.7603 0.3888 C 20 Eigenvalue sigma_zz ************ C 20 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 20 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 20 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 20 Eigenvalue sigma_xx ************ C 20 Eigenvector sigma_xx -0.8212 -0.2978 -0.4868 C 20 Eigenvalue sigma_yy ************ C 20 Eigenvector sigma_yy 0.5329 -0.7053 -0.4675 C 20 Eigenvalue sigma_zz ************ C 20 Eigenvector sigma_zz -0.2041 -0.6433 0.7379 C 20 Anisotropy: ************ J-coupling Paramagnetic -0.1490 -0.0082 0.0699 -0.0088 0.1128 -0.0017 0.1962 -0.1139 0.1054 C 20 Isotropic: 0.0231 10^19kg m^-2 s^-2 A^-2 C 20 Eigenvalue sigma_xx 0.0764 C 20 Eigenvector sigma_xx 0.2564 0.8346 0.4875 C 20 Eigenvalue sigma_yy 0.1994 C 20 Eigenvector sigma_yy 0.3098 -0.5488 0.7765 C 20 Eigenvalue sigma_zz -0.2066 C 20 Eigenvector sigma_zz 0.9156 -0.0481 -0.3993 C 20 Anisotropy: -0.3445 J-coupling Diamagnetic 0.0858 0.0108 -0.0705 -0.0113 -0.0451 0.0148 -0.0731 0.0028 -0.0128 C 20 Isotropic: 0.0093 10^19kg m^-2 s^-2 A^-2 C 20 Eigenvalue sigma_xx -0.0398 C 20 Eigenvector sigma_xx 0.2884 0.8158 0.5012 C 20 Eigenvalue sigma_yy -0.0561 C 20 Eigenvector sigma_yy 0.3677 -0.5777 0.7287 C 20 Eigenvalue sigma_zz 0.1237 C 20 Eigenvector sigma_zz -0.8841 0.0259 0.4666 C 20 Anisotropy: 0.1716 J-coupling Total ************************************ ************************************ ************************************ C 20 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 20 Eigenvalue sigma_xx ************ C 20 Eigenvector sigma_xx -0.7893 -0.5417 -0.2891 C 20 Eigenvalue sigma_yy ************ C 20 Eigenvector sigma_yy 0.6140 -0.6992 -0.3662 C 20 Eigenvalue sigma_zz ************ C 20 Eigenvector sigma_zz -0.0037 -0.4665 0.8845 C 20 Anisotropy: ************ ============ Atom: C 21 ============ C 21 Coordinates -0.162 1.195 -1.352 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 21 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 21 Eigenvalue sigma_xx ************ C 21 Eigenvector sigma_xx 0.8410 0.5353 0.0782 C 21 Eigenvalue sigma_yy ************ C 21 Eigenvector sigma_yy -0.5202 0.7604 0.3888 C 21 Eigenvalue sigma_zz ************ C 21 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 21 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 21 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 21 Eigenvalue sigma_xx ************ C 21 Eigenvector sigma_xx -0.8613 -0.2328 0.4517 C 21 Eigenvalue sigma_yy ************ C 21 Eigenvector sigma_yy 0.0694 -0.9344 -0.3493 C 21 Eigenvalue sigma_zz ************ C 21 Eigenvector sigma_zz 0.5034 -0.2695 0.8210 C 21 Anisotropy: ************ J-coupling Paramagnetic -0.2070 -0.2344 0.1482 0.4462 -0.0312 0.3208 0.6269 0.4801 -0.0612 C 21 Isotropic: -0.0998 10^19kg m^-2 s^-2 A^-2 C 21 Eigenvalue sigma_xx -0.2236 C 21 Eigenvector sigma_xx 0.6735 -0.7199 0.1678 C 21 Eigenvalue sigma_yy 0.5270 C 21 Eigenvector sigma_yy 0.4450 0.5762 0.6855 C 21 Eigenvalue sigma_zz -0.6028 C 21 Eigenvector sigma_zz -0.5901 -0.3871 0.7085 C 21 Anisotropy: -0.7545 J-coupling Diamagnetic 0.0480 0.0836 -0.0997 0.0877 0.1392 -0.0982 -0.0932 -0.0877 0.0965 C 21 Isotropic: 0.0946 10^19kg m^-2 s^-2 A^-2 C 21 Eigenvalue sigma_xx -0.0284 C 21 Eigenvector sigma_xx 0.8260 -0.1163 0.5515 C 21 Eigenvalue sigma_yy 0.0295 C 21 Eigenvector sigma_yy -0.2971 0.7417 0.6014 C 21 Eigenvalue sigma_zz 0.2826 C 21 Eigenvector sigma_zz -0.4789 -0.6606 0.5781 C 21 Anisotropy: 0.2821 J-coupling Total ************************************ ************************************ ************************************ C 21 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 21 Eigenvalue sigma_xx ************ C 21 Eigenvector sigma_xx 0.0447 -0.2605 0.9645 C 21 Eigenvalue sigma_yy ************ C 21 Eigenvector sigma_yy 0.0457 0.9649 0.2585 C 21 Eigenvalue sigma_zz ************ C 21 Eigenvector sigma_zz -0.9980 0.0325 0.0550 C 21 Anisotropy: ************ ============ Atom: C 22 ============ C 22 Coordinates 1.168 -1.234 -0.652 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 22 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 22 Eigenvalue sigma_xx ************ C 22 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 22 Eigenvalue sigma_yy ************ C 22 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 22 Eigenvalue sigma_zz ************ C 22 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 22 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 22 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 22 Eigenvalue sigma_xx ************ C 22 Eigenvector sigma_xx 0.5253 0.8414 0.1272 C 22 Eigenvalue sigma_yy ************ C 22 Eigenvector sigma_yy 0.1042 -0.2120 0.9717 C 22 Eigenvalue sigma_zz ************ C 22 Eigenvector sigma_zz -0.8445 0.4972 0.1990 C 22 Anisotropy: ************ J-coupling Paramagnetic -0.3698 -0.1792 0.3379 0.0962 -0.2818 0.1308 0.1116 0.0650 -0.2109 C 22 Isotropic: -0.2875 10^19kg m^-2 s^-2 A^-2 C 22 Eigenvalue sigma_xx -0.0382 C 22 Eigenvector sigma_xx 0.5241 0.2392 0.8174 C 22 Eigenvalue sigma_yy -0.2654 C 22 Eigenvector sigma_yy -0.3963 0.9180 -0.0146 C 22 Eigenvalue sigma_zz -0.5589 C 22 Eigenvector sigma_zz -0.7539 -0.3163 0.5759 C 22 Anisotropy: -0.4071 J-coupling Diamagnetic 0.2213 -0.0060 -0.0986 -0.0278 0.0142 0.0209 -0.1079 0.0130 0.0566 C 22 Isotropic: 0.0973 10^19kg m^-2 s^-2 A^-2 C 22 Eigenvalue sigma_xx 0.0012 C 22 Eigenvector sigma_xx -0.3084 0.5818 -0.7526 C 22 Eigenvalue sigma_yy 0.0179 C 22 Eigenvector sigma_yy 0.3182 0.8087 0.4948 C 22 Eigenvalue sigma_zz 0.2729 C 22 Eigenvector sigma_zz -0.8965 0.0869 0.4345 C 22 Anisotropy: 0.2634 J-coupling Total ************************************ ************************************ ************************************ C 22 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 22 Eigenvalue sigma_xx ************ C 22 Eigenvector sigma_xx 0.7747 0.6150 0.1470 C 22 Eigenvalue sigma_yy ************ C 22 Eigenvector sigma_yy -0.1316 0.3841 -0.9139 C 22 Eigenvalue sigma_zz ************ C 22 Eigenvector sigma_zz -0.6185 0.6886 0.3784 C 22 Anisotropy: ************ ============ Atom: C 23 ============ C 23 Coordinates 0.990 0.874 1.248 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 23 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 23 Eigenvalue sigma_xx ************ C 23 Eigenvector sigma_xx 0.8389 0.5385 0.0796 C 23 Eigenvalue sigma_yy ************ C 23 Eigenvector sigma_yy -0.5236 0.7581 0.3887 C 23 Eigenvalue sigma_zz ************ C 23 Eigenvector sigma_zz 0.1490 -0.3678 0.9179 C 23 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 23 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 23 Eigenvalue sigma_xx ************ C 23 Eigenvector sigma_xx 0.8807 0.3976 -0.2576 C 23 Eigenvalue sigma_yy ************ C 23 Eigenvector sigma_yy 0.2916 -0.8835 -0.3666 C 23 Eigenvalue sigma_zz ************ C 23 Eigenvector sigma_zz -0.3733 0.2477 -0.8940 C 23 Anisotropy: ************ J-coupling Paramagnetic -0.3978 -0.2065 0.2002 -0.1981 -0.4260 0.1379 -0.1231 -0.0487 -0.1350 C 23 Isotropic: -0.3196 10^19kg m^-2 s^-2 A^-2 C 23 Eigenvalue sigma_xx -0.1278 C 23 Eigenvector sigma_xx 0.0622 0.1061 0.9924 C 23 Eigenvalue sigma_yy -0.2092 C 23 Eigenvector sigma_yy -0.7337 0.6789 -0.0267 C 23 Eigenvalue sigma_zz -0.6218 C 23 Eigenvector sigma_zz -0.6766 -0.7265 0.1201 C 23 Anisotropy: -0.4534 J-coupling Diamagnetic 0.1953 0.1185 0.0225 0.1072 0.0997 0.0023 0.0459 0.0174 -0.0073 C 23 Isotropic: 0.0959 10^19kg m^-2 s^-2 A^-2 C 23 Eigenvalue sigma_xx -0.0143 C 23 Eigenvector sigma_xx -0.2392 0.1538 0.9587 C 23 Eigenvalue sigma_yy 0.0278 C 23 Eigenvector sigma_yy 0.5031 -0.8249 0.2579 C 23 Eigenvalue sigma_zz 0.2741 C 23 Eigenvector sigma_zz 0.8305 0.5440 0.1199 C 23 Anisotropy: 0.2674 J-coupling Total ************************************ ************************************ ************************************ C 23 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 23 Eigenvalue sigma_xx ************ C 23 Eigenvector sigma_xx 0.2098 -0.9301 -0.3016 C 23 Eigenvalue sigma_yy ************ C 23 Eigenvector sigma_yy -0.1534 -0.3360 0.9293 C 23 Eigenvalue sigma_zz ************ C 23 Eigenvector sigma_zz 0.9656 0.1487 0.2132 C 23 Anisotropy: ************ ============ Atom: C 24 ============ C 24 Coordinates 0.335 1.623 2.200 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 24 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 24 Eigenvalue sigma_xx ************ C 24 Eigenvector sigma_xx 0.8409 0.5354 0.0783 C 24 Eigenvalue sigma_yy ************ C 24 Eigenvector sigma_yy -0.5203 0.7603 0.3888 C 24 Eigenvalue sigma_zz ************ C 24 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 24 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 24 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 24 Eigenvalue sigma_xx ************ C 24 Eigenvector sigma_xx 0.3178 -0.2867 0.9038 C 24 Eigenvalue sigma_yy ************ C 24 Eigenvector sigma_yy -0.9307 -0.2764 0.2396 C 24 Eigenvalue sigma_zz ************ C 24 Eigenvector sigma_zz 0.1811 -0.9173 -0.3547 C 24 Anisotropy: ************ J-coupling Paramagnetic -0.1266 -0.0658 0.2334 -0.4629 0.1294 0.1727 -0.2246 -0.3551 -0.1222 C 24 Isotropic: -0.0398 10^19kg m^-2 s^-2 A^-2 C 24 Eigenvalue sigma_xx -0.1254 C 24 Eigenvector sigma_xx -0.3111 0.0174 0.9502 C 24 Eigenvalue sigma_yy -0.3040 C 24 Eigenvector sigma_yy 0.8015 0.5420 0.2525 C 24 Eigenvalue sigma_zz 0.3099 C 24 Eigenvector sigma_zz -0.5106 0.8402 -0.1826 C 24 Anisotropy: 0.5246 J-coupling Diamagnetic 0.0579 0.0751 0.0442 0.1045 0.1568 0.0484 0.0838 0.0731 0.0327 C 24 Isotropic: 0.0825 10^19kg m^-2 s^-2 A^-2 C 24 Eigenvalue sigma_xx -0.0211 C 24 Eigenvector sigma_xx 0.6993 -0.1119 -0.7060 C 24 Eigenvalue sigma_yy 0.0242 C 24 Eigenvector sigma_yy 0.5072 -0.6183 0.6004 C 24 Eigenvalue sigma_zz 0.2443 C 24 Eigenvector sigma_zz 0.5037 0.7780 0.3756 C 24 Anisotropy: 0.2428 J-coupling Total ************************************ ************************************ ************************************ C 24 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 24 Eigenvalue sigma_xx ************ C 24 Eigenvector sigma_xx 0.0430 0.7251 0.6873 C 24 Eigenvalue sigma_yy ************ C 24 Eigenvector sigma_yy -0.1651 0.6836 -0.7109 C 24 Eigenvalue sigma_zz ************ C 24 Eigenvector sigma_zz 0.9853 0.0829 -0.1491 C 24 Anisotropy: ************ ============ Atom: C 25 ============ C 25 Coordinates 2.355 0.824 1.291 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 25 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 25 Eigenvalue sigma_xx ************ C 25 Eigenvector sigma_xx 0.8411 0.5352 0.0781 C 25 Eigenvalue sigma_yy ************ C 25 Eigenvector sigma_yy -0.5200 0.7605 0.3888 C 25 Eigenvalue sigma_zz ************ C 25 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 25 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 25 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 25 Eigenvalue sigma_xx ************ C 25 Eigenvector sigma_xx -0.3868 -0.5470 0.7424 C 25 Eigenvalue sigma_yy ************ C 25 Eigenvector sigma_yy 0.7605 0.2662 0.5923 C 25 Eigenvalue sigma_zz ************ C 25 Eigenvector sigma_zz -0.5216 0.7937 0.3130 C 25 Anisotropy: ************ J-coupling Paramagnetic -0.1236 -0.3303 -0.1476 -0.0960 -0.0683 0.0021 -0.0706 -0.0400 -0.0519 C 25 Isotropic: -0.0813 10^19kg m^-2 s^-2 A^-2 C 25 Eigenvalue sigma_xx -0.0400 C 25 Eigenvector sigma_xx 0.0196 0.4494 -0.8931 C 25 Eigenvalue sigma_yy 0.1386 C 25 Eigenvector sigma_yy 0.6743 -0.6655 -0.3200 C 25 Eigenvalue sigma_zz -0.3424 C 25 Eigenvector sigma_zz 0.7382 0.5960 0.3160 C 25 Anisotropy: -0.3917 J-coupling Diamagnetic 0.1205 0.0661 0.0123 0.0360 -0.0082 -0.0029 0.0224 0.0037 -0.0529 C 25 Isotropic: 0.0198 10^19kg m^-2 s^-2 A^-2 C 25 Eigenvalue sigma_xx -0.0251 C 25 Eigenvector sigma_xx 0.3068 -0.9352 0.1769 C 25 Eigenvalue sigma_yy -0.0553 C 25 Eigenvector sigma_yy -0.1374 0.1404 0.9805 C 25 Eigenvalue sigma_zz 0.1397 C 25 Eigenvector sigma_zz -0.9418 -0.3252 -0.0855 C 25 Anisotropy: 0.1799 J-coupling Total ************************************ ************************************ ************************************ C 25 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 25 Eigenvalue sigma_xx ************ C 25 Eigenvector sigma_xx -0.6137 0.6941 0.3762 C 25 Eigenvalue sigma_yy ************ C 25 Eigenvector sigma_yy 0.7894 0.5300 0.3098 C 25 Eigenvalue sigma_zz ************ C 25 Eigenvector sigma_zz -0.0157 -0.4871 0.8732 C 25 Anisotropy: ************ ============ Atom: C 26 ============ C 26 Coordinates 3.073 1.511 2.228 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 26 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 26 Eigenvalue sigma_xx ************ C 26 Eigenvector sigma_xx 0.8428 0.5327 0.0770 C 26 Eigenvalue sigma_yy ************ C 26 Eigenvector sigma_yy -0.5173 0.7624 0.3888 C 26 Eigenvalue sigma_zz ************ C 26 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 26 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 26 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 26 Eigenvalue sigma_xx ************ C 26 Eigenvector sigma_xx -0.8375 -0.2911 -0.4624 C 26 Eigenvalue sigma_yy ************ C 26 Eigenvector sigma_yy -0.4591 -0.0841 0.8844 C 26 Eigenvalue sigma_zz ************ C 26 Eigenvector sigma_zz 0.2964 -0.9530 0.0632 C 26 Anisotropy: ************ J-coupling Paramagnetic -0.0622 -0.1104 -0.0205 -0.1182 0.0058 0.0480 -0.0212 -0.0256 0.0288 C 26 Isotropic: -0.0092 10^19kg m^-2 s^-2 A^-2 C 26 Eigenvalue sigma_xx 0.0227 C 26 Eigenvector sigma_xx 0.1338 -0.2728 0.9527 C 26 Eigenvalue sigma_yy 0.0978 C 26 Eigenvector sigma_yy -0.5802 0.7578 0.2985 C 26 Eigenvalue sigma_zz -0.1480 C 26 Eigenvector sigma_zz -0.8034 -0.5927 -0.0570 C 26 Anisotropy: -0.2083 J-coupling Diamagnetic 0.0529 0.0457 0.0267 0.0316 -0.0249 0.0041 0.0427 0.0135 -0.0604 C 26 Isotropic: -0.0108 10^19kg m^-2 s^-2 A^-2 C 26 Eigenvalue sigma_xx -0.0400 C 26 Eigenvector sigma_xx 0.3285 -0.9313 0.1576 C 26 Eigenvalue sigma_yy -0.0703 C 26 Eigenvector sigma_yy 0.2880 -0.0602 -0.9558 C 26 Eigenvalue sigma_zz 0.0780 C 26 Eigenvector sigma_zz 0.8995 0.3593 0.2484 C 26 Anisotropy: 0.1331 J-coupling Total ************************************ ************************************ ************************************ C 26 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 26 Eigenvalue sigma_xx ************ C 26 Eigenvector sigma_xx 0.8283 0.5305 0.1802 C 26 Eigenvalue sigma_yy ************ C 26 Eigenvector sigma_yy -0.5558 0.7375 0.3836 C 26 Eigenvalue sigma_zz ************ C 26 Eigenvector sigma_zz 0.0706 -0.4179 0.9058 C 26 Anisotropy: ************ ============ Atom: C 27 ============ C 27 Coordinates 2.424 2.261 3.173 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 27 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 27 Eigenvalue sigma_xx ************ C 27 Eigenvector sigma_xx 0.8417 0.5344 0.0778 C 27 Eigenvalue sigma_yy ************ C 27 Eigenvector sigma_yy -0.5192 0.7611 0.3888 C 27 Eigenvalue sigma_zz ************ C 27 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 27 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 27 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 27 Eigenvalue sigma_xx ************ C 27 Eigenvector sigma_xx 0.8636 0.2996 0.4055 C 27 Eigenvalue sigma_yy ************ C 27 Eigenvector sigma_yy -0.4893 0.6923 0.5304 C 27 Eigenvalue sigma_zz ************ C 27 Eigenvector sigma_zz -0.1219 -0.6565 0.7444 C 27 Anisotropy: ************ J-coupling Paramagnetic -0.0118 -0.1210 -0.0815 -0.0299 -0.1223 -0.1106 -0.0625 -0.0234 0.0542 C 27 Isotropic: -0.0266 10^19kg m^-2 s^-2 A^-2 C 27 Eigenvalue sigma_xx 0.0136 C 27 Eigenvector sigma_xx 0.7363 -0.5803 0.3480 C 27 Eigenvalue sigma_yy 0.1019 C 27 Eigenvector sigma_yy 0.4862 0.0960 -0.8685 C 27 Eigenvalue sigma_zz -0.1955 C 27 Eigenvector sigma_zz 0.4706 0.8087 0.3529 C 27 Anisotropy: -0.2532 J-coupling Diamagnetic 0.0093 0.0399 0.0371 0.0386 -0.0046 0.0149 0.0571 0.0272 -0.0431 C 27 Isotropic: -0.0128 10^19kg m^-2 s^-2 A^-2 C 27 Eigenvalue sigma_xx -0.0329 C 27 Eigenvector sigma_xx 0.4433 -0.8426 0.3058 C 27 Eigenvalue sigma_yy 0.0654 C 27 Eigenvector sigma_yy -0.7304 -0.5373 -0.4217 C 27 Eigenvalue sigma_zz -0.0709 C 27 Eigenvector sigma_zz 0.5196 -0.0364 -0.8536 C 27 Anisotropy: -0.0871 J-coupling Total ************************************ ************************************ ************************************ C 27 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 27 Eigenvalue sigma_xx ************ C 27 Eigenvector sigma_xx -0.8814 -0.3232 -0.3445 C 27 Eigenvalue sigma_yy ************ C 27 Eigenvector sigma_yy 0.4591 -0.7579 -0.4635 C 27 Eigenvalue sigma_zz ************ C 27 Eigenvector sigma_zz 0.1113 0.5666 -0.8164 C 27 Anisotropy: ************ ============ Atom: C 28 ============ C 28 Coordinates 1.068 2.314 3.155 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 28 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 28 Eigenvalue sigma_xx ************ C 28 Eigenvector sigma_xx 0.8421 0.5337 0.0775 C 28 Eigenvalue sigma_yy ************ C 28 Eigenvector sigma_yy -0.5185 0.7616 0.3888 C 28 Eigenvalue sigma_zz ************ C 28 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 C 28 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 28 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 28 Eigenvalue sigma_xx ************ C 28 Eigenvector sigma_xx -0.4390 -0.4210 0.7937 C 28 Eigenvalue sigma_yy ************ C 28 Eigenvector sigma_yy -0.8762 0.0051 -0.4819 C 28 Eigenvalue sigma_zz ************ C 28 Eigenvector sigma_zz 0.1988 -0.9070 -0.3711 C 28 Anisotropy: ************ J-coupling Paramagnetic -0.0024 -0.1090 -0.0447 0.0797 -0.1914 -0.1134 -0.1141 -0.0824 0.0159 C 28 Isotropic: -0.0593 10^19kg m^-2 s^-2 A^-2 C 28 Eigenvalue sigma_xx -0.0413 C 28 Eigenvector sigma_xx 0.8012 -0.3798 0.4625 C 28 Eigenvalue sigma_yy 0.1021 C 28 Eigenvector sigma_yy -0.5671 -0.2350 0.7894 C 28 Eigenvalue sigma_zz -0.2387 C 28 Eigenvector sigma_zz 0.1911 0.8947 0.4036 C 28 Anisotropy: -0.2691 J-coupling Diamagnetic -0.0058 0.0384 0.0366 0.0549 0.0535 0.0328 0.0663 0.0505 -0.0094 C 28 Isotropic: 0.0127 10^19kg m^-2 s^-2 A^-2 C 28 Eigenvalue sigma_xx -0.0140 C 28 Eigenvector sigma_xx 0.5020 -0.6787 0.5361 C 28 Eigenvalue sigma_yy -0.0592 C 28 Eigenvector sigma_yy -0.7084 0.0330 0.7050 C 28 Eigenvalue sigma_zz 0.1114 C 28 Eigenvector sigma_zz 0.4962 0.7337 0.4642 C 28 Anisotropy: 0.1479 J-coupling Total ************************************ ************************************ ************************************ C 28 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 28 Eigenvalue sigma_xx ************ C 28 Eigenvector sigma_xx 0.0059 -0.2305 0.9731 C 28 Eigenvalue sigma_yy ************ C 28 Eigenvector sigma_yy -0.1035 0.9677 0.2299 C 28 Eigenvalue sigma_zz ************ C 28 Eigenvector sigma_zz -0.9946 -0.1020 -0.0182 C 28 Anisotropy: ************ ============ Atom: C 29 ============ C 29 Coordinates 1.327 -2.412 0.060 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 29 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 29 Eigenvalue sigma_xx ************ C 29 Eigenvector sigma_xx 0.8407 0.5358 0.0784 C 29 Eigenvalue sigma_yy ************ C 29 Eigenvector sigma_yy -0.5207 0.7601 0.3888 C 29 Eigenvalue sigma_zz ************ C 29 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 29 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 29 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 29 Eigenvalue sigma_xx ************ C 29 Eigenvector sigma_xx 0.8394 0.5420 0.0411 C 29 Eigenvalue sigma_yy ************ C 29 Eigenvector sigma_yy -0.5251 0.7891 0.3188 C 29 Eigenvalue sigma_zz ************ C 29 Eigenvector sigma_zz 0.1403 -0.2891 0.9469 C 29 Anisotropy: ************ J-coupling Paramagnetic -0.0483 -0.3001 0.4610 0.2569 0.0605 -0.1227 0.0888 0.3589 0.0969 C 29 Isotropic: 0.0364 10^19kg m^-2 s^-2 A^-2 C 29 Eigenvalue sigma_xx 0.0594 C 29 Eigenvector sigma_xx 0.3845 -0.9198 0.0785 C 29 Eigenvalue sigma_yy -0.2839 C 29 Eigenvector sigma_yy -0.7435 -0.2582 0.6169 C 29 Eigenvalue sigma_zz 0.3336 C 29 Eigenvector sigma_zz -0.5471 -0.2956 -0.7831 C 29 Anisotropy: 0.4458 J-coupling Diamagnetic 0.1776 -0.0671 -0.0347 -0.1119 0.0685 0.0361 -0.0097 0.0171 0.0060 C 29 Isotropic: 0.0840 10^19kg m^-2 s^-2 A^-2 C 29 Eigenvalue sigma_xx -0.0050 C 29 Eigenvector sigma_xx -0.1207 -0.4641 0.8775 C 29 Eigenvalue sigma_yy 0.0246 C 29 Eigenvector sigma_yy 0.4976 0.7367 0.4580 C 29 Eigenvalue sigma_zz 0.2325 C 29 Eigenvector sigma_zz -0.8590 0.4919 0.1420 C 29 Anisotropy: 0.2227 J-coupling Total ************************************ ************************************ ************************************ C 29 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 29 Eigenvalue sigma_xx ************ C 29 Eigenvector sigma_xx 0.1072 -0.4360 0.8936 C 29 Eigenvalue sigma_yy ************ C 29 Eigenvector sigma_yy 0.8540 0.5006 0.1418 C 29 Eigenvalue sigma_zz ************ C 29 Eigenvector sigma_zz -0.5092 0.7479 0.4260 C 29 Anisotropy: ************ ============ Atom: C 30 ============ C 30 Coordinates 1.935 -1.040 -1.782 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 30 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 30 Eigenvalue sigma_xx ************ C 30 Eigenvector sigma_xx 0.8411 0.5353 0.0782 C 30 Eigenvalue sigma_yy ************ C 30 Eigenvector sigma_yy -0.5201 0.7605 0.3888 C 30 Eigenvalue sigma_zz ************ C 30 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 30 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 30 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 30 Eigenvalue sigma_xx ************ C 30 Eigenvector sigma_xx -0.3594 -0.6453 0.6741 C 30 Eigenvalue sigma_yy ************ C 30 Eigenvector sigma_yy -0.6724 -0.3219 -0.6666 C 30 Eigenvalue sigma_zz ************ C 30 Eigenvector sigma_zz -0.6471 0.6928 0.3182 C 30 Anisotropy: ************ J-coupling Paramagnetic -0.1507 0.0360 0.1509 0.0500 -0.0024 -0.0431 0.2612 -0.1905 0.0232 C 30 Isotropic: -0.0433 10^19kg m^-2 s^-2 A^-2 C 30 Eigenvalue sigma_xx -0.0009 C 30 Eigenvector sigma_xx 0.4722 0.8664 0.1624 C 30 Eigenvalue sigma_yy 0.1913 C 30 Eigenvector sigma_yy -0.4386 0.3908 -0.8093 C 30 Eigenvalue sigma_zz -0.3203 C 30 Eigenvector sigma_zz -0.7646 0.3109 0.5645 C 30 Anisotropy: -0.4155 J-coupling Diamagnetic 0.0765 0.0064 -0.0755 0.0057 -0.0326 0.0016 -0.1004 0.0025 0.0221 C 30 Isotropic: 0.0220 10^19kg m^-2 s^-2 A^-2 C 30 Eigenvalue sigma_xx -0.0305 C 30 Eigenvector sigma_xx 0.2174 0.9193 0.3280 C 30 Eigenvalue sigma_yy -0.0450 C 30 Eigenvector sigma_yy 0.5519 -0.3929 0.7356 C 30 Eigenvalue sigma_zz 0.1415 C 30 Eigenvector sigma_zz -0.8051 -0.0211 0.5927 C 30 Anisotropy: 0.1792 J-coupling Total ************************************ ************************************ ************************************ C 30 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 30 Eigenvalue sigma_xx ************ C 30 Eigenvector sigma_xx 0.8727 0.4833 0.0698 C 30 Eigenvalue sigma_yy ************ C 30 Eigenvector sigma_yy -0.4683 0.7878 0.4001 C 30 Eigenvalue sigma_zz ************ C 30 Eigenvector sigma_zz 0.1384 -0.3818 0.9138 C 30 Anisotropy: ************ ============ Atom: C 31 ============ C 31 Coordinates 2.860 -1.981 -2.180 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 31 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 31 Eigenvalue sigma_xx ************ C 31 Eigenvector sigma_xx 0.8405 0.5361 0.0786 C 31 Eigenvalue sigma_yy ************ C 31 Eigenvector sigma_yy -0.5210 0.7599 0.3888 C 31 Eigenvalue sigma_zz ************ C 31 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 31 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 31 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 31 Eigenvalue sigma_xx ************ C 31 Eigenvector sigma_xx -0.1798 0.2551 0.9500 C 31 Eigenvalue sigma_yy ************ C 31 Eigenvector sigma_yy 0.9589 -0.1701 0.2272 C 31 Eigenvalue sigma_zz ************ C 31 Eigenvector sigma_zz 0.2195 0.9518 -0.2140 C 31 Anisotropy: ************ J-coupling Paramagnetic -0.0693 -0.0171 0.1306 0.0407 0.0583 -0.0590 0.0721 -0.0563 0.0571 C 31 Isotropic: 0.0154 10^19kg m^-2 s^-2 A^-2 C 31 Eigenvalue sigma_xx 0.0400 C 31 Eigenvector sigma_xx 0.4171 0.8379 0.3521 C 31 Eigenvalue sigma_yy -0.1335 C 31 Eigenvector sigma_yy 0.8375 -0.2039 -0.5069 C 31 Eigenvalue sigma_zz 0.1397 C 31 Eigenvector sigma_zz -0.3529 0.5063 -0.7868 C 31 Anisotropy: 0.1864 J-coupling Diamagnetic 0.0384 -0.0101 -0.0538 -0.0173 -0.0410 0.0130 -0.0656 0.0118 -0.0148 C 31 Isotropic: -0.0058 10^19kg m^-2 s^-2 A^-2 C 31 Eigenvalue sigma_xx -0.0429 C 31 Eigenvector sigma_xx 0.2654 0.9536 0.1423 C 31 Eigenvalue sigma_yy -0.0544 C 31 Eigenvector sigma_yy 0.4949 -0.2614 0.8287 C 31 Eigenvalue sigma_zz 0.0799 C 31 Eigenvector sigma_zz -0.8274 0.1495 0.5413 C 31 Anisotropy: 0.1285 J-coupling Total ************************************ ************************************ ************************************ C 31 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 31 Eigenvalue sigma_xx ************ C 31 Eigenvector sigma_xx 0.4495 0.6677 0.5934 C 31 Eigenvalue sigma_yy ************ C 31 Eigenvector sigma_yy -0.8894 0.3960 0.2282 C 31 Eigenvalue sigma_zz ************ C 31 Eigenvector sigma_zz -0.0826 -0.6304 0.7719 C 31 Anisotropy: ************ ============ Atom: C 32 ============ C 32 Coordinates 3.017 -3.136 -1.427 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 32 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 32 Eigenvalue sigma_xx ************ C 32 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 32 Eigenvalue sigma_yy ************ C 32 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 32 Eigenvalue sigma_zz ************ C 32 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 32 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 32 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 32 Eigenvalue sigma_xx ************ C 32 Eigenvector sigma_xx -0.7916 -0.5892 0.1620 C 32 Eigenvalue sigma_yy ************ C 32 Eigenvector sigma_yy 0.5493 -0.8022 -0.2340 C 32 Eigenvalue sigma_zz ************ C 32 Eigenvector sigma_zz 0.2678 -0.0963 0.9586 C 32 Anisotropy: ************ J-coupling Paramagnetic -0.0977 0.1295 0.0498 0.0668 -0.0444 -0.0173 0.0524 -0.0415 0.0314 C 32 Isotropic: -0.0369 10^19kg m^-2 s^-2 A^-2 C 32 Eigenvalue sigma_xx 0.0278 C 32 Eigenvector sigma_xx 0.4850 0.8018 -0.3491 C 32 Eigenvalue sigma_yy 0.0499 C 32 Eigenvector sigma_yy 0.4088 0.1451 0.9010 C 32 Eigenvalue sigma_zz -0.1883 C 32 Eigenvector sigma_zz 0.7731 -0.5797 -0.2574 C 32 Anisotropy: -0.2272 J-coupling Diamagnetic 0.0374 -0.0259 -0.0386 -0.0412 -0.0202 0.0210 -0.0400 0.0168 -0.0406 C 32 Isotropic: -0.0078 10^19kg m^-2 s^-2 A^-2 C 32 Eigenvalue sigma_xx -0.0356 C 32 Eigenvector sigma_xx 0.4301 0.9023 0.0282 C 32 Eigenvalue sigma_yy -0.0578 C 32 Eigenvector sigma_yy -0.3198 0.1814 -0.9300 C 32 Eigenvalue sigma_zz 0.0699 C 32 Eigenvector sigma_zz -0.8442 0.3910 0.3666 C 32 Anisotropy: 0.1166 J-coupling Total ************************************ ************************************ ************************************ C 32 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 32 Eigenvalue sigma_xx ************ C 32 Eigenvector sigma_xx 0.8237 0.5659 0.0359 C 32 Eigenvalue sigma_yy ************ C 32 Eigenvector sigma_yy -0.5366 0.7574 0.3720 C 32 Eigenvalue sigma_zz ************ C 32 Eigenvector sigma_zz 0.1833 -0.3257 0.9275 C 32 Anisotropy: ************ ============ Atom: C 33 ============ C 33 Coordinates 2.250 -3.363 -0.329 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 33 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 33 Eigenvalue sigma_xx ************ C 33 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 33 Eigenvalue sigma_yy ************ C 33 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 33 Eigenvalue sigma_zz ************ C 33 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 33 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 33 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 33 Eigenvalue sigma_xx ************ C 33 Eigenvector sigma_xx 0.8680 0.4924 -0.0638 C 33 Eigenvalue sigma_yy ************ C 33 Eigenvector sigma_yy -0.3721 0.5599 -0.7403 C 33 Eigenvalue sigma_zz ************ C 33 Eigenvector sigma_zz -0.3288 0.6663 0.6693 C 33 Anisotropy: ************ J-coupling Paramagnetic -0.0625 0.1492 -0.0119 0.1007 -0.0532 -0.0346 0.0706 0.0309 -0.0264 C 33 Isotropic: -0.0474 10^19kg m^-2 s^-2 A^-2 C 33 Eigenvalue sigma_xx -0.0270 C 33 Eigenvector sigma_xx -0.0354 -0.2383 0.9706 C 33 Eigenvalue sigma_yy 0.0710 C 33 Eigenvector sigma_yy -0.6928 -0.6940 -0.1956 C 33 Eigenvalue sigma_zz -0.1861 C 33 Eigenvector sigma_zz 0.7202 -0.6794 -0.1405 C 33 Anisotropy: -0.2081 J-coupling Diamagnetic 0.0623 -0.0437 -0.0259 -0.0754 0.0257 0.0246 -0.0133 0.0123 -0.0413 C 33 Isotropic: 0.0156 10^19kg m^-2 s^-2 A^-2 C 33 Eigenvalue sigma_xx -0.0180 C 33 Eigenvector sigma_xx 0.6093 0.7856 0.1081 C 33 Eigenvalue sigma_yy -0.0463 C 33 Eigenvector sigma_yy -0.0723 0.1907 -0.9790 C 33 Eigenvalue sigma_zz 0.1110 C 33 Eigenvector sigma_zz -0.7897 0.5886 0.1730 C 33 Anisotropy: 0.1431 J-coupling Total ************************************ ************************************ ************************************ C 33 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 33 Eigenvalue sigma_xx ************ C 33 Eigenvector sigma_xx 0.8709 0.4879 -0.0589 C 33 Eigenvalue sigma_yy ************ C 33 Eigenvector sigma_yy -0.4172 0.6707 -0.6132 C 33 Eigenvalue sigma_zz ************ C 33 Eigenvector sigma_zz -0.2597 0.5586 0.7877 C 33 Anisotropy: ************ ============ Atom: C 34 ============ C 34 Coordinates -1.107 0.941 -2.312 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 34 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 34 Eigenvalue sigma_xx ************ C 34 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 34 Eigenvalue sigma_yy ************ C 34 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 34 Eigenvalue sigma_zz ************ C 34 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 34 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 34 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 34 Eigenvalue sigma_xx ************ C 34 Eigenvector sigma_xx 0.3146 0.9182 0.2407 C 34 Eigenvalue sigma_yy ************ C 34 Eigenvector sigma_yy -0.0754 -0.2286 0.9706 C 34 Eigenvalue sigma_zz ************ C 34 Eigenvector sigma_zz -0.9462 0.3235 0.0026 C 34 Anisotropy: ************ J-coupling Paramagnetic 0.1763 -0.1128 -0.0571 -0.1444 0.2134 0.1015 0.0639 0.5939 -0.2343 C 34 Isotropic: 0.0518 10^19kg m^-2 s^-2 A^-2 C 34 Eigenvalue sigma_xx 0.1371 C 34 Eigenvector sigma_xx 0.9174 0.2864 0.2765 C 34 Eigenvalue sigma_yy -0.4310 C 34 Eigenvector sigma_yy -0.1084 -0.4887 0.8657 C 34 Eigenvalue sigma_zz 0.4492 C 34 Eigenvector sigma_zz 0.3830 -0.8241 -0.4173 C 34 Anisotropy: 0.5962 J-coupling Diamagnetic -0.0311 0.0112 -0.0300 0.0158 0.0789 -0.0803 -0.0493 -0.1094 0.1836 C 34 Isotropic: 0.0771 10^19kg m^-2 s^-2 A^-2 C 34 Eigenvalue sigma_xx 0.0240 C 34 Eigenvector sigma_xx -0.1341 0.8661 0.4816 C 34 Eigenvalue sigma_yy -0.0384 C 34 Eigenvector sigma_yy 0.9801 0.0440 0.1937 C 34 Eigenvalue sigma_zz 0.2457 C 34 Eigenvector sigma_zz -0.1466 -0.4979 0.8547 C 34 Anisotropy: 0.2528 J-coupling Total ************************************ ************************************ ************************************ C 34 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 34 Eigenvalue sigma_xx ************ C 34 Eigenvector sigma_xx -0.1416 0.1965 -0.9702 C 34 Eigenvalue sigma_yy ************ C 34 Eigenvector sigma_yy 0.3772 0.9169 0.1307 C 34 Eigenvalue sigma_zz ************ C 34 Eigenvector sigma_zz -0.9152 0.3475 0.2039 C 34 Anisotropy: ************ ============ Atom: C 35 ============ C 35 Coordinates 0.636 2.307 -1.489 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 35 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 35 Eigenvalue sigma_xx ************ C 35 Eigenvector sigma_xx 0.8407 0.5358 0.0784 C 35 Eigenvalue sigma_yy ************ C 35 Eigenvector sigma_yy -0.5207 0.7601 0.3888 C 35 Eigenvalue sigma_zz ************ C 35 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 35 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 35 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 35 Eigenvalue sigma_xx ************ C 35 Eigenvector sigma_xx 0.9483 0.3030 0.0943 C 35 Eigenvalue sigma_yy ************ C 35 Eigenvector sigma_yy 0.3147 -0.8597 -0.4023 C 35 Eigenvalue sigma_zz ************ C 35 Eigenvector sigma_zz -0.0408 0.4112 -0.9106 C 35 Anisotropy: ************ J-coupling Paramagnetic 0.1380 -0.0955 0.3184 0.0572 -0.1085 0.3298 0.0850 0.1701 0.0304 C 35 Isotropic: 0.0199 10^19kg m^-2 s^-2 A^-2 C 35 Eigenvalue sigma_xx 0.0560 C 35 Eigenvector sigma_xx -0.7120 0.6103 0.3472 C 35 Eigenvalue sigma_yy -0.3414 C 35 Eigenvector sigma_yy 0.2971 0.7099 -0.6385 C 35 Eigenvalue sigma_zz 0.3451 C 35 Eigenvector sigma_zz -0.6362 -0.3515 -0.6868 C 35 Anisotropy: 0.4878 J-coupling Diamagnetic -0.0013 0.0605 -0.0617 0.0667 0.0784 -0.0597 -0.0440 -0.0349 -0.0183 C 35 Isotropic: 0.0196 10^19kg m^-2 s^-2 A^-2 C 35 Eigenvalue sigma_xx -0.0196 C 35 Eigenvector sigma_xx 0.5436 -0.6237 -0.5617 C 35 Eigenvalue sigma_yy -0.0637 C 35 Eigenvector sigma_yy 0.6817 -0.0624 0.7290 C 35 Eigenvalue sigma_zz 0.1421 C 35 Eigenvector sigma_zz 0.4897 0.7792 -0.3912 C 35 Anisotropy: 0.1838 J-coupling Total ************************************ ************************************ ************************************ C 35 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 35 Eigenvalue sigma_xx ************ C 35 Eigenvector sigma_xx -0.2458 0.8775 0.4117 C 35 Eigenvalue sigma_yy ************ C 35 Eigenvector sigma_yy 0.4185 -0.2870 0.8617 C 35 Eigenvalue sigma_zz ************ C 35 Eigenvector sigma_zz -0.8743 -0.3841 0.2967 C 35 Anisotropy: ************ ============ Atom: C 36 ============ C 36 Coordinates 0.497 3.136 -2.605 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 36 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 36 Eigenvalue sigma_xx ************ C 36 Eigenvector sigma_xx 0.8427 0.5328 0.0771 C 36 Eigenvalue sigma_yy ************ C 36 Eigenvector sigma_yy -0.5175 0.7622 0.3888 C 36 Eigenvalue sigma_zz ************ C 36 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 36 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 36 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 36 Eigenvalue sigma_xx ************ C 36 Eigenvector sigma_xx 0.8888 -0.0433 0.4563 C 36 Eigenvalue sigma_yy ************ C 36 Eigenvector sigma_yy 0.1953 -0.8649 -0.4624 C 36 Eigenvalue sigma_zz ************ C 36 Eigenvector sigma_zz 0.4147 0.5001 -0.7602 C 36 Anisotropy: ************ J-coupling Paramagnetic 0.1040 -0.0362 0.1009 -0.0659 -0.0862 0.0714 -0.0223 0.0613 -0.0067 C 36 Isotropic: 0.0037 10^19kg m^-2 s^-2 A^-2 C 36 Eigenvalue sigma_xx 0.0301 C 36 Eigenvector sigma_xx -0.0897 0.5232 0.8475 C 36 Eigenvalue sigma_yy 0.1215 C 36 Eigenvector sigma_yy 0.9634 -0.1704 0.2071 C 36 Eigenvalue sigma_zz -0.1404 C 36 Eigenvector sigma_zz 0.2528 0.8350 -0.4887 C 36 Anisotropy: -0.2163 J-coupling Diamagnetic -0.0460 0.0260 -0.0410 0.0323 0.0441 -0.0443 -0.0362 -0.0338 -0.0179 C 36 Isotropic: -0.0066 10^19kg m^-2 s^-2 A^-2 C 36 Eigenvalue sigma_xx -0.0251 C 36 Eigenvector sigma_xx 0.4546 -0.5749 -0.6803 C 36 Eigenvalue sigma_yy -0.0731 C 36 Eigenvector sigma_yy 0.8246 -0.0169 0.5654 C 36 Eigenvalue sigma_zz 0.0784 C 36 Eigenvector sigma_zz 0.3366 0.8180 -0.4664 C 36 Anisotropy: 0.1275 J-coupling Total ************************************ ************************************ ************************************ C 36 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 36 Eigenvalue sigma_xx ************ C 36 Eigenvector sigma_xx 0.1876 0.9647 0.1849 C 36 Eigenvalue sigma_yy ************ C 36 Eigenvector sigma_yy -0.2831 0.2334 -0.9303 C 36 Eigenvalue sigma_zz ************ C 36 Eigenvector sigma_zz -0.9406 0.1221 0.3168 C 36 Anisotropy: ************ ============ Atom: C 37 ============ C 37 Coordinates -0.424 2.848 -3.565 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 37 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 37 Eigenvalue sigma_xx ************ C 37 Eigenvector sigma_xx 0.8428 0.5328 0.0771 C 37 Eigenvalue sigma_yy ************ C 37 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 37 Eigenvalue sigma_zz ************ C 37 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 37 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 37 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 37 Eigenvalue sigma_xx ************ C 37 Eigenvector sigma_xx 0.4965 -0.4919 0.7152 C 37 Eigenvalue sigma_yy ************ C 37 Eigenvector sigma_yy -0.8622 -0.1844 0.4718 C 37 Eigenvalue sigma_zz ************ C 37 Eigenvector sigma_zz 0.1002 0.8509 0.5157 C 37 Anisotropy: ************ J-coupling Paramagnetic 0.1543 -0.0188 0.0729 0.0281 -0.0126 0.1359 -0.0165 0.1106 -0.0439 C 37 Isotropic: 0.0326 10^19kg m^-2 s^-2 A^-2 C 37 Eigenvalue sigma_xx 0.0887 C 37 Eigenvector sigma_xx -0.3136 0.7277 0.6099 C 37 Eigenvalue sigma_yy -0.1535 C 37 Eigenvector sigma_yy -0.0589 -0.6560 0.7524 C 37 Eigenvalue sigma_zz 0.1627 C 37 Eigenvector sigma_zz -0.9477 -0.2000 -0.2486 C 37 Anisotropy: 0.1951 J-coupling Diamagnetic -0.0686 0.0083 -0.0224 0.0150 0.0203 -0.0444 -0.0290 -0.0472 0.0127 C 37 Isotropic: -0.0119 10^19kg m^-2 s^-2 A^-2 C 37 Eigenvalue sigma_xx -0.0270 C 37 Eigenvector sigma_xx -0.2183 0.7064 0.6733 C 37 Eigenvalue sigma_yy 0.0675 C 37 Eigenvector sigma_yy -0.1891 -0.7075 0.6809 C 37 Eigenvalue sigma_zz -0.0761 C 37 Eigenvector sigma_zz -0.9574 -0.0213 -0.2881 C 37 Anisotropy: -0.0963 J-coupling Total ************************************ ************************************ ************************************ C 37 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 37 Eigenvalue sigma_xx ************ C 37 Eigenvector sigma_xx 0.5607 -0.4564 0.6909 C 37 Eigenvalue sigma_yy ************ C 37 Eigenvector sigma_yy -0.8239 -0.2248 0.5202 C 37 Eigenvalue sigma_zz ************ C 37 Eigenvector sigma_zz 0.0821 0.8609 0.5020 C 37 Anisotropy: ************ ============ Atom: C 38 ============ C 38 Coordinates -1.237 1.773 -3.425 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 38 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 38 Eigenvalue sigma_xx ************ C 38 Eigenvector sigma_xx 0.8417 0.5343 0.0777 C 38 Eigenvalue sigma_yy ************ C 38 Eigenvector sigma_yy -0.5191 0.7612 0.3888 C 38 Eigenvalue sigma_zz ************ C 38 Eigenvector sigma_zz 0.1485 -0.3676 0.9180 C 38 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 38 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 38 Eigenvalue sigma_xx ************ C 38 Eigenvector sigma_xx -0.0246 -0.2400 0.9705 C 38 Eigenvalue sigma_yy ************ C 38 Eigenvector sigma_yy -0.9825 0.1852 0.0209 C 38 Eigenvalue sigma_zz ************ C 38 Eigenvector sigma_zz -0.1848 -0.9529 -0.2404 C 38 Anisotropy: ************ J-coupling Paramagnetic 0.1857 -0.0063 0.0425 -0.0111 0.0225 0.0996 -0.0618 0.1702 -0.1098 C 38 Isotropic: 0.0328 10^19kg m^-2 s^-2 A^-2 C 38 Eigenvalue sigma_xx 0.1047 C 38 Eigenvector sigma_xx 0.1519 0.8398 0.5213 C 38 Eigenvalue sigma_yy 0.1876 C 38 Eigenvector sigma_yy -0.9884 0.1240 0.0883 C 38 Eigenvalue sigma_zz -0.1939 C 38 Eigenvector sigma_zz 0.0095 -0.5286 0.8488 C 38 Anisotropy: -0.3401 J-coupling Diamagnetic -0.0659 -0.0033 -0.0004 0.0064 0.0177 -0.0506 -0.0195 -0.0682 0.0732 C 38 Isotropic: 0.0084 10^19kg m^-2 s^-2 A^-2 C 38 Eigenvalue sigma_xx -0.0198 C 38 Eigenvector sigma_xx -0.0864 0.8437 0.5298 C 38 Eigenvalue sigma_yy -0.0667 C 38 Eigenvector sigma_yy 0.9949 0.0453 0.0900 C 38 Eigenvalue sigma_zz 0.1115 C 38 Eigenvector sigma_zz -0.0519 -0.5349 0.8433 C 38 Anisotropy: 0.1548 J-coupling Total ************************************ ************************************ ************************************ C 38 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 38 Eigenvalue sigma_xx ************ C 38 Eigenvector sigma_xx 0.2161 0.2628 0.9403 C 38 Eigenvalue sigma_yy ************ C 38 Eigenvector sigma_yy -0.1876 -0.9340 0.3041 C 38 Eigenvalue sigma_zz ************ C 38 Eigenvector sigma_zz 0.9582 -0.2421 -0.1525 C 38 Anisotropy: ************ ============ Atom: C 39 ============ C 39 Coordinates -8.602 6.321 10.300 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 39 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 39 Eigenvalue sigma_xx ************ C 39 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 39 Eigenvalue sigma_yy ************ C 39 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 39 Eigenvalue sigma_zz ************ C 39 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 39 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 39 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 39 Eigenvalue sigma_xx ************ C 39 Eigenvector sigma_xx 0.6928 0.2834 0.6632 C 39 Eigenvalue sigma_yy ************ C 39 Eigenvector sigma_yy 0.3619 0.6588 -0.6596 C 39 Eigenvalue sigma_zz ************ C 39 Eigenvector sigma_zz 0.6238 -0.6970 -0.3538 C 39 Anisotropy: ************ J-coupling Paramagnetic 0.0644 0.0066 0.0460 0.0054 0.0441 -0.0126 0.0343 0.0079 -0.0082 C 39 Isotropic: 0.0335 10^19kg m^-2 s^-2 A^-2 C 39 Eigenvalue sigma_xx -0.0263 C 39 Eigenvector sigma_xx -0.4075 0.0652 0.9109 C 39 Eigenvalue sigma_yy 0.0439 C 39 Eigenvector sigma_yy 0.0808 -0.9910 0.1071 C 39 Eigenvalue sigma_zz 0.0827 C 39 Eigenvector sigma_zz 0.9096 0.1173 0.3986 C 39 Anisotropy: 0.0739 J-coupling Diamagnetic -0.0394 -0.0062 -0.0283 -0.0037 -0.0254 0.0044 -0.0306 0.0037 0.0014 C 39 Isotropic: -0.0211 10^19kg m^-2 s^-2 A^-2 C 39 Eigenvalue sigma_xx 0.0176 C 39 Eigenvector sigma_xx -0.4638 0.1356 0.8755 C 39 Eigenvalue sigma_yy -0.0260 C 39 Eigenvector sigma_yy 0.0131 -0.9871 0.1598 C 39 Eigenvalue sigma_zz -0.0550 C 39 Eigenvector sigma_zz 0.8858 0.0855 0.4561 C 39 Anisotropy: -0.0508 J-coupling Total ************************************ ************************************ ************************************ C 39 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 39 Eigenvalue sigma_xx ************ C 39 Eigenvector sigma_xx 0.8552 0.5166 0.0425 C 39 Eigenvalue sigma_yy ************ C 39 Eigenvector sigma_yy -0.4901 0.7793 0.3904 C 39 Eigenvalue sigma_zz ************ C 39 Eigenvector sigma_zz 0.1686 -0.3547 0.9197 C 39 Anisotropy: ************ ============ Atom: C 40 ============ C 40 Coordinates -7.515 7.090 11.021 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 40 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 40 Eigenvalue sigma_xx ************ C 40 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 40 Eigenvalue sigma_yy ************ C 40 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 40 Eigenvalue sigma_zz ************ C 40 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 40 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 40 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 40 Eigenvalue sigma_xx ************ C 40 Eigenvector sigma_xx 0.7857 0.6157 -0.0606 C 40 Eigenvalue sigma_yy ************ C 40 Eigenvector sigma_yy -0.5502 0.7401 0.3867 C 40 Eigenvalue sigma_zz ************ C 40 Eigenvector sigma_zz 0.2829 -0.2705 0.9202 C 40 Anisotropy: ************ J-coupling Paramagnetic 0.0357 0.0108 0.0565 0.0079 0.0404 -0.0096 0.0468 0.0021 -0.0094 C 40 Isotropic: 0.0222 10^19kg m^-2 s^-2 A^-2 C 40 Eigenvalue sigma_xx 0.0401 C 40 Eigenvector sigma_xx 0.1075 -0.9767 0.1858 C 40 Eigenvalue sigma_yy -0.0440 C 40 Eigenvector sigma_yy -0.5488 0.0975 0.8302 C 40 Eigenvalue sigma_zz 0.0706 C 40 Eigenvector sigma_zz 0.8290 0.1912 0.5256 C 40 Anisotropy: 0.0726 J-coupling Diamagnetic -0.0240 -0.0068 -0.0313 -0.0121 -0.0193 0.0129 -0.0286 -0.0005 -0.0042 C 40 Isotropic: -0.0158 10^19kg m^-2 s^-2 A^-2 C 40 Eigenvalue sigma_xx 0.0203 C 40 Eigenvector sigma_xx -0.5785 0.2594 0.7733 C 40 Eigenvalue sigma_yy -0.0215 C 40 Eigenvector sigma_yy 0.0227 0.9528 -0.3027 C 40 Eigenvalue sigma_zz -0.0463 C 40 Eigenvector sigma_zz -0.8154 -0.1576 -0.5571 C 40 Anisotropy: -0.0457 J-coupling Total ************************************ ************************************ ************************************ C 40 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 40 Eigenvalue sigma_xx ************ C 40 Eigenvector sigma_xx 0.8424 0.5362 0.0528 C 40 Eigenvalue sigma_yy ************ C 40 Eigenvector sigma_yy -0.5120 0.7661 0.3887 C 40 Eigenvalue sigma_zz ************ C 40 Eigenvector sigma_zz 0.1680 -0.3544 0.9199 C 40 Anisotropy: ************ ============ Atom: C 41 ============ C 41 Coordinates -8.184 3.149 7.588 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 41 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 41 Eigenvalue sigma_xx ************ C 41 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 41 Eigenvalue sigma_yy ************ C 41 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 41 Eigenvalue sigma_zz ************ C 41 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 41 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 41 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 41 Eigenvalue sigma_xx ************ C 41 Eigenvector sigma_xx 0.9693 0.2429 -0.0386 C 41 Eigenvalue sigma_yy ************ C 41 Eigenvector sigma_yy -0.2079 0.8929 0.3995 C 41 Eigenvalue sigma_zz ************ C 41 Eigenvector sigma_zz 0.1315 -0.3792 0.9159 C 41 Anisotropy: ************ J-coupling Paramagnetic 0.0576 0.0013 0.0305 0.0059 0.0618 -0.0027 0.0481 -0.0009 0.0262 C 41 Isotropic: 0.0485 10^19kg m^-2 s^-2 A^-2 C 41 Eigenvalue sigma_xx -0.0007 C 41 Eigenvector sigma_xx -0.5608 0.0562 0.8260 C 41 Eigenvalue sigma_yy 0.0618 C 41 Eigenvector sigma_yy 0.0419 -0.9945 0.0962 C 41 Eigenvalue sigma_zz 0.0844 C 41 Eigenvector sigma_zz 0.8269 0.0886 0.5554 C 41 Anisotropy: 0.0538 J-coupling Diamagnetic -0.0441 -0.0046 -0.0270 -0.0021 -0.0467 0.0023 -0.0331 0.0024 -0.0156 C 41 Isotropic: -0.0354 10^19kg m^-2 s^-2 A^-2 C 41 Eigenvalue sigma_xx 0.0037 C 41 Eigenvector sigma_xx -0.5349 0.0743 0.8416 C 41 Eigenvalue sigma_yy -0.0468 C 41 Eigenvector sigma_yy 0.0409 -0.9927 0.1136 C 41 Eigenvalue sigma_zz -0.0633 C 41 Eigenvector sigma_zz 0.8439 0.0952 0.5280 C 41 Anisotropy: -0.0417 J-coupling Total ************************************ ************************************ ************************************ C 41 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 41 Eigenvalue sigma_xx ************ C 41 Eigenvector sigma_xx -0.9007 -0.4343 -0.0126 C 41 Eigenvalue sigma_yy ************ C 41 Eigenvector sigma_yy 0.1616 -0.3618 0.9181 C 41 Eigenvalue sigma_zz ************ C 41 Eigenvector sigma_zz 0.4033 -0.8249 -0.3961 C 41 Anisotropy: ************ ============ Atom: C 42 ============ C 42 Coordinates -10.807 3.060 6.547 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 42 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 42 Eigenvalue sigma_xx ************ C 42 Eigenvector sigma_xx 0.8430 0.5324 0.0769 C 42 Eigenvalue sigma_yy ************ C 42 Eigenvector sigma_yy -0.5170 0.7626 0.3888 C 42 Eigenvalue sigma_zz ************ C 42 Eigenvector sigma_zz 0.1484 -0.3675 0.9181 C 42 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 42 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 42 Eigenvalue sigma_xx ************ C 42 Eigenvector sigma_xx -0.9784 0.1091 0.1755 C 42 Eigenvalue sigma_yy ************ C 42 Eigenvector sigma_yy 0.1711 0.9041 0.3916 C 42 Eigenvalue sigma_zz ************ C 42 Eigenvector sigma_zz 0.1159 -0.4132 0.9032 C 42 Anisotropy: ************ J-coupling Paramagnetic 0.0408 0.0003 0.0107 0.0006 0.0629 0.0011 0.0152 0.0029 0.0364 C 42 Isotropic: 0.0467 10^19kg m^-2 s^-2 A^-2 C 42 Eigenvalue sigma_xx 0.0254 C 42 Eigenvector sigma_xx -0.6434 -0.0337 0.7648 C 42 Eigenvalue sigma_yy 0.0515 C 42 Eigenvector sigma_yy 0.7606 -0.1419 0.6335 C 42 Eigenvalue sigma_zz 0.0632 C 42 Eigenvector sigma_zz 0.0872 0.9893 0.1169 C 42 Anisotropy: 0.0247 J-coupling Diamagnetic -0.0332 -0.0004 -0.0052 -0.0008 -0.0472 0.0010 -0.0115 0.0014 -0.0233 C 42 Isotropic: -0.0346 10^19kg m^-2 s^-2 A^-2 C 42 Eigenvalue sigma_xx -0.0185 C 42 Eigenvector sigma_xx -0.4950 0.0469 0.8676 C 42 Eigenvalue sigma_yy -0.0380 C 42 Eigenvector sigma_yy -0.8687 -0.0063 -0.4952 C 42 Eigenvalue sigma_zz -0.0472 C 42 Eigenvector sigma_zz -0.0177 -0.9989 0.0438 C 42 Anisotropy: -0.0190 J-coupling Total ************************************ ************************************ ************************************ C 42 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 42 Eigenvalue sigma_xx ************ C 42 Eigenvector sigma_xx -0.9899 0.0384 0.1365 C 42 Eigenvalue sigma_yy ************ C 42 Eigenvector sigma_yy 0.1377 0.0296 0.9900 C 42 Eigenvalue sigma_zz ************ C 42 Eigenvector sigma_zz -0.0340 -0.9988 0.0346 C 42 Anisotropy: ************ ============ Atom: C 43 ============ C 43 Coordinates -10.134 1.481 8.884 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 43 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 43 Eigenvalue sigma_xx ************ C 43 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 43 Eigenvalue sigma_yy ************ C 43 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 43 Eigenvalue sigma_zz ************ C 43 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 43 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 43 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 43 Eigenvalue sigma_xx ************ C 43 Eigenvector sigma_xx 0.9691 0.0987 -0.2262 C 43 Eigenvalue sigma_yy ************ C 43 Eigenvector sigma_yy 0.0976 -0.9951 -0.0160 C 43 Eigenvalue sigma_zz ************ C 43 Eigenvector sigma_zz 0.2266 0.0066 0.9740 C 43 Anisotropy: ************ J-coupling Paramagnetic 0.1397 -0.0073 0.0287 0.0013 0.1461 0.0021 0.0552 0.0314 -0.0096 C 43 Isotropic: 0.0921 10^19kg m^-2 s^-2 A^-2 C 43 Eigenvalue sigma_xx -0.0223 C 43 Eigenvector sigma_xx -0.2512 -0.1002 0.9627 C 43 Eigenvalue sigma_yy 0.1473 C 43 Eigenvector sigma_yy -0.3785 0.9256 -0.0024 C 43 Eigenvalue sigma_zz 0.1512 C 43 Eigenvector sigma_zz -0.8909 -0.3650 -0.2704 C 43 Anisotropy: 0.0887 J-coupling Diamagnetic -0.0699 0.0003 -0.0108 0.0037 -0.0677 -0.0108 -0.0337 -0.0097 0.0083 C 43 Isotropic: -0.0431 10^19kg m^-2 s^-2 A^-2 C 43 Eigenvalue sigma_xx 0.0155 C 43 Eigenvector sigma_xx -0.2531 -0.1245 0.9594 C 43 Eigenvalue sigma_yy -0.0689 C 43 Eigenvector sigma_yy -0.1296 0.9871 0.0939 C 43 Eigenvalue sigma_zz -0.0759 C 43 Eigenvector sigma_zz -0.9587 -0.1005 -0.2660 C 43 Anisotropy: -0.0492 J-coupling Total ************************************ ************************************ ************************************ C 43 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 43 Eigenvalue sigma_xx ************ C 43 Eigenvector sigma_xx -0.9346 -0.3499 -0.0646 C 43 Eigenvalue sigma_yy ************ C 43 Eigenvector sigma_yy 0.0908 -0.4100 0.9075 C 43 Eigenvalue sigma_zz ************ C 43 Eigenvector sigma_zz 0.3440 -0.8423 -0.4150 C 43 Anisotropy: ************ ============ Atom: C 44 ============ C 44 Coordinates -9.182 1.041 9.798 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 44 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 44 Eigenvalue sigma_xx ************ C 44 Eigenvector sigma_xx 0.8436 0.5315 0.0765 C 44 Eigenvalue sigma_yy ************ C 44 Eigenvector sigma_yy -0.5162 0.7631 0.3888 C 44 Eigenvalue sigma_zz ************ C 44 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 C 44 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 44 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 44 Eigenvalue sigma_xx ************ C 44 Eigenvector sigma_xx 0.9329 0.3033 -0.1944 C 44 Eigenvalue sigma_yy ************ C 44 Eigenvector sigma_yy 0.3438 -0.9106 0.2294 C 44 Eigenvalue sigma_zz ************ C 44 Eigenvector sigma_zz 0.1075 0.2808 0.9537 C 44 Anisotropy: ************ J-coupling Paramagnetic 0.0736 -0.0026 0.0414 0.0071 0.0815 0.0112 0.0378 0.0352 -0.0269 C 44 Isotropic: 0.0427 10^19kg m^-2 s^-2 A^-2 C 44 Eigenvalue sigma_xx -0.0442 C 44 Eigenvector sigma_xx -0.3112 -0.1670 0.9355 C 44 Eigenvalue sigma_yy 0.0765 C 44 Eigenvector sigma_yy -0.6703 0.7364 -0.0915 C 44 Eigenvalue sigma_zz 0.0958 C 44 Eigenvector sigma_zz -0.6736 -0.6556 -0.3412 C 44 Anisotropy: 0.0797 J-coupling Diamagnetic -0.0437 0.0041 -0.0292 0.0056 -0.0442 -0.0124 -0.0351 -0.0090 0.0147 C 44 Isotropic: -0.0244 10^19kg m^-2 s^-2 A^-2 C 44 Eigenvalue sigma_xx 0.0308 C 44 Eigenvector sigma_xx -0.3999 -0.1549 0.9034 C 44 Eigenvalue sigma_yy -0.0460 C 44 Eigenvector sigma_yy -0.0564 0.9879 0.1444 C 44 Eigenvalue sigma_zz -0.0580 C 44 Eigenvector sigma_zz -0.9148 0.0068 -0.4038 C 44 Anisotropy: -0.0503 J-coupling Total ************************************ ************************************ ************************************ C 44 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 44 Eigenvalue sigma_xx ************ C 44 Eigenvector sigma_xx 0.9379 0.2903 -0.1898 C 44 Eigenvalue sigma_yy ************ C 44 Eigenvector sigma_yy 0.3112 -0.9459 0.0914 C 44 Eigenvalue sigma_zz ************ C 44 Eigenvector sigma_zz 0.1530 0.1448 0.9776 C 44 Anisotropy: ************ ============ Atom: C 45 ============ C 45 Coordinates -11.267 0.720 8.688 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 45 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 45 Eigenvalue sigma_xx ************ C 45 Eigenvector sigma_xx 0.8426 0.5330 0.0772 C 45 Eigenvalue sigma_yy ************ C 45 Eigenvector sigma_yy -0.5178 0.7621 0.3888 C 45 Eigenvalue sigma_zz ************ C 45 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 45 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 45 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 45 Eigenvalue sigma_xx ************ C 45 Eigenvector sigma_xx 0.2513 0.9523 0.1732 C 45 Eigenvalue sigma_yy ************ C 45 Eigenvector sigma_yy -0.9198 0.1793 0.3489 C 45 Eigenvalue sigma_zz ************ C 45 Eigenvector sigma_zz 0.3012 -0.2470 0.9210 C 45 Anisotropy: ************ J-coupling Paramagnetic 0.1252 -0.0051 0.0163 0.0004 0.1340 -0.0010 0.0206 0.0267 -0.0152 C 45 Isotropic: 0.0813 10^19kg m^-2 s^-2 A^-2 C 45 Eigenvalue sigma_xx -0.0187 C 45 Eigenvector sigma_xx -0.1282 -0.0849 0.9881 C 45 Eigenvalue sigma_yy 0.1275 C 45 Eigenvector sigma_yy 0.9865 0.0915 0.1359 C 45 Eigenvalue sigma_zz 0.1351 C 45 Eigenvector sigma_zz -0.1019 0.9922 0.0721 C 45 Anisotropy: 0.0807 J-coupling Diamagnetic -0.0615 -0.0007 0.0008 0.0024 -0.0672 -0.0094 -0.0163 -0.0079 0.0110 C 45 Isotropic: -0.0392 10^19kg m^-2 s^-2 A^-2 C 45 Eigenvalue sigma_xx 0.0128 C 45 Eigenvector sigma_xx -0.1046 -0.1084 0.9886 C 45 Eigenvalue sigma_yy -0.0623 C 45 Eigenvector sigma_yy 0.9945 -0.0098 0.1042 C 45 Eigenvalue sigma_zz -0.0681 C 45 Eigenvector sigma_zz -0.0016 0.9941 0.1088 C 45 Anisotropy: -0.0433 J-coupling Total ************************************ ************************************ ************************************ C 45 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 45 Eigenvalue sigma_xx ************ C 45 Eigenvector sigma_xx 0.3175 0.9386 0.1349 C 45 Eigenvalue sigma_yy ************ C 45 Eigenvector sigma_yy -0.8949 0.2496 0.3699 C 45 Eigenvalue sigma_zz ************ C 45 Eigenvector sigma_zz 0.3135 -0.2382 0.9192 C 45 Anisotropy: ************ ============ Atom: C 46 ============ C 46 Coordinates -11.436 -0.482 9.371 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 46 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 46 Eigenvalue sigma_xx ************ C 46 Eigenvector sigma_xx 0.8414 0.5348 0.0780 C 46 Eigenvalue sigma_yy ************ C 46 Eigenvector sigma_yy -0.5197 0.7608 0.3888 C 46 Eigenvalue sigma_zz ************ C 46 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 46 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 46 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 46 Eigenvalue sigma_xx ************ C 46 Eigenvector sigma_xx -0.1547 -0.9451 -0.2880 C 46 Eigenvalue sigma_yy ************ C 46 Eigenvector sigma_yy 0.9665 -0.0844 -0.2424 C 46 Eigenvalue sigma_zz ************ C 46 Eigenvector sigma_zz -0.2047 0.3158 -0.9265 C 46 Anisotropy: ************ J-coupling Paramagnetic 0.0967 -0.0022 0.0103 0.0057 0.0860 0.0006 0.0012 0.0244 -0.0465 C 46 Isotropic: 0.0454 10^19kg m^-2 s^-2 A^-2 C 46 Eigenvalue sigma_xx -0.0479 C 46 Eigenvector sigma_xx -0.0384 -0.0924 0.9950 C 46 Eigenvalue sigma_yy 0.0866 C 46 Eigenvector sigma_yy -0.2166 0.9728 0.0820 C 46 Eigenvalue sigma_zz 0.0974 C 46 Eigenvector sigma_zz -0.9755 -0.2124 -0.0573 C 46 Anisotropy: 0.0781 J-coupling Diamagnetic -0.0499 -0.0005 0.0060 0.0008 -0.0521 -0.0027 -0.0119 -0.0045 0.0308 C 46 Isotropic: -0.0238 10^19kg m^-2 s^-2 A^-2 C 46 Eigenvalue sigma_xx 0.0310 C 46 Eigenvector sigma_xx -0.0364 -0.0429 0.9984 C 46 Eigenvalue sigma_yy -0.0500 C 46 Eigenvector sigma_yy -0.9993 0.0034 -0.0363 C 46 Eigenvalue sigma_zz -0.0523 C 46 Eigenvector sigma_zz -0.0019 -0.9991 -0.0430 C 46 Anisotropy: -0.0428 J-coupling Total ************************************ ************************************ ************************************ C 46 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 46 Eigenvalue sigma_xx ************ C 46 Eigenvector sigma_xx 0.2243 0.9423 0.2484 C 46 Eigenvalue sigma_yy ************ C 46 Eigenvector sigma_yy -0.3756 -0.1516 0.9143 C 46 Eigenvalue sigma_zz ************ C 46 Eigenvector sigma_zz -0.8992 0.2984 -0.3200 C 46 Anisotropy: ************ ============ Atom: C 47 ============ C 47 Coordinates -10.465 -0.906 10.228 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 47 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 47 Eigenvalue sigma_xx ************ C 47 Eigenvector sigma_xx 0.8427 0.5328 0.0771 C 47 Eigenvalue sigma_yy ************ C 47 Eigenvector sigma_yy -0.5175 0.7622 0.3888 C 47 Eigenvalue sigma_zz ************ C 47 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 47 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 47 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 47 Eigenvalue sigma_xx ************ C 47 Eigenvector sigma_xx 0.6239 0.7473 0.2288 C 47 Eigenvalue sigma_yy ************ C 47 Eigenvector sigma_yy -0.5523 0.6287 -0.5474 C 47 Eigenvalue sigma_zz ************ C 47 Eigenvector sigma_zz 0.5529 -0.2151 -0.8050 C 47 Anisotropy: ************ J-coupling Paramagnetic 0.0763 -0.0037 0.0327 0.0102 0.0691 -0.0129 0.0114 0.0286 -0.0746 C 47 Isotropic: 0.0236 10^19kg m^-2 s^-2 A^-2 C 47 Eigenvalue sigma_xx 0.0679 C 47 Eigenvector sigma_xx 0.3527 -0.9357 0.0032 C 47 Eigenvalue sigma_yy -0.0781 C 47 Eigenvector sigma_yy 0.1403 0.0495 -0.9889 C 47 Eigenvalue sigma_zz 0.0811 C 47 Eigenvector sigma_zz 0.9252 0.3492 0.1487 C 47 Anisotropy: 0.0862 J-coupling Diamagnetic -0.0317 -0.0003 -0.0148 -0.0024 -0.0310 0.0066 -0.0230 -0.0031 0.0450 C 47 Isotropic: -0.0059 10^19kg m^-2 s^-2 A^-2 C 47 Eigenvalue sigma_xx -0.0309 C 47 Eigenvector sigma_xx -0.1618 0.9848 -0.0628 C 47 Eigenvalue sigma_yy -0.0362 C 47 Eigenvector sigma_yy -0.9604 -0.1718 -0.2193 C 47 Eigenvalue sigma_zz 0.0494 C 47 Eigenvector sigma_zz -0.2268 0.0249 0.9736 C 47 Anisotropy: 0.0830 J-coupling Total ************************************ ************************************ ************************************ C 47 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 47 Eigenvalue sigma_xx ************ C 47 Eigenvector sigma_xx 0.6919 0.6698 0.2695 C 47 Eigenvalue sigma_yy ************ C 47 Eigenvector sigma_yy -0.1259 0.4795 -0.8685 C 47 Eigenvalue sigma_zz ************ C 47 Eigenvector sigma_zz -0.7109 0.5670 0.4161 C 47 Anisotropy: ************ ============ Atom: C 48 ============ C 48 Coordinates -9.353 -0.155 10.454 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 48 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 48 Eigenvalue sigma_xx ************ C 48 Eigenvector sigma_xx 0.8429 0.5326 0.0770 C 48 Eigenvalue sigma_yy ************ C 48 Eigenvector sigma_yy -0.5173 0.7624 0.3888 C 48 Eigenvalue sigma_zz ************ C 48 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 48 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 48 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 48 Eigenvalue sigma_xx ************ C 48 Eigenvector sigma_xx 0.8707 0.4891 -0.0523 C 48 Eigenvalue sigma_yy ************ C 48 Eigenvector sigma_yy -0.3834 0.6083 -0.6949 C 48 Eigenvalue sigma_zz ************ C 48 Eigenvector sigma_zz -0.3081 0.6251 0.7172 C 48 Anisotropy: ************ J-coupling Paramagnetic 0.0629 -0.0095 0.0565 0.0048 0.0630 0.0002 0.0323 0.0344 -0.0564 C 48 Isotropic: 0.0232 10^19kg m^-2 s^-2 A^-2 C 48 Eigenvalue sigma_xx 0.0644 C 48 Eigenvector sigma_xx -0.2622 0.9641 0.0415 C 48 Eigenvalue sigma_yy -0.0733 C 48 Eigenvector sigma_yy -0.3094 -0.1247 0.9427 C 48 Eigenvalue sigma_zz 0.0783 C 48 Eigenvector sigma_zz -0.9141 -0.2344 -0.3310 C 48 Anisotropy: 0.0828 J-coupling Diamagnetic -0.0254 0.0033 -0.0351 0.0011 -0.0319 -0.0026 -0.0341 -0.0074 0.0324 C 48 Isotropic: -0.0083 10^19kg m^-2 s^-2 A^-2 C 48 Eigenvalue sigma_xx -0.0322 C 48 Eigenvector sigma_xx 0.0442 -0.9976 -0.0537 C 48 Eigenvalue sigma_yy -0.0416 C 48 Eigenvector sigma_yy 0.9053 0.0173 0.4243 C 48 Eigenvalue sigma_zz 0.0490 C 48 Eigenvector sigma_zz -0.4224 -0.0674 0.9039 C 48 Anisotropy: 0.0859 J-coupling Total ************************************ ************************************ ************************************ C 48 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 48 Eigenvalue sigma_xx ************ C 48 Eigenvector sigma_xx 0.8139 0.5537 -0.1761 C 48 Eigenvalue sigma_yy ************ C 48 Eigenvector sigma_yy -0.3972 0.3090 -0.8642 C 48 Eigenvalue sigma_zz ************ C 48 Eigenvector sigma_zz -0.4241 0.7732 0.4714 C 48 Anisotropy: ************ ============ Atom: C 49 ============ C 49 Coordinates -11.504 4.163 6.148 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 49 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 49 Eigenvalue sigma_xx ************ C 49 Eigenvector sigma_xx 0.8439 0.5311 0.0764 C 49 Eigenvalue sigma_yy ************ C 49 Eigenvector sigma_yy -0.5157 0.7634 0.3889 C 49 Eigenvalue sigma_zz ************ C 49 Eigenvector sigma_zz 0.1482 -0.3675 0.9181 C 49 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 49 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 49 Eigenvalue sigma_xx ************ C 49 Eigenvector sigma_xx 0.9678 -0.1862 -0.1695 C 49 Eigenvalue sigma_yy ************ C 49 Eigenvector sigma_yy 0.2417 0.8758 0.4177 C 49 Eigenvalue sigma_zz ************ C 49 Eigenvector sigma_zz 0.0707 -0.4452 0.8926 C 49 Anisotropy: ************ J-coupling Paramagnetic 0.0421 -0.0027 0.0037 0.0020 0.0604 0.0005 0.0041 0.0024 0.0456 C 49 Isotropic: 0.0493 10^19kg m^-2 s^-2 A^-2 C 49 Eigenvalue sigma_xx 0.0395 C 49 Eigenvector sigma_xx 0.8362 0.0539 -0.5458 C 49 Eigenvalue sigma_yy 0.0480 C 49 Eigenvector sigma_yy 0.5484 -0.0832 0.8320 C 49 Eigenvalue sigma_zz 0.0605 C 49 Eigenvector sigma_zz 0.0006 0.9951 0.0991 C 49 Anisotropy: 0.0167 J-coupling Diamagnetic -0.0357 -0.0002 -0.0001 -0.0035 -0.0474 0.0026 -0.0024 0.0017 -0.0361 C 49 Isotropic: -0.0397 10^19kg m^-2 s^-2 A^-2 C 49 Eigenvalue sigma_xx -0.0340 C 49 Eigenvector sigma_xx -0.7233 0.2055 0.6592 C 49 Eigenvalue sigma_yy -0.0372 C 49 Eigenvector sigma_yy 0.6779 0.0291 0.7346 C 49 Eigenvalue sigma_zz -0.0480 C 49 Eigenvector sigma_zz 0.1318 0.9782 -0.1604 C 49 Anisotropy: -0.0124 J-coupling Total ************************************ ************************************ ************************************ C 49 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 49 Eigenvalue sigma_xx ************ C 49 Eigenvector sigma_xx 0.9574 -0.2188 -0.1885 C 49 Eigenvalue sigma_yy ************ C 49 Eigenvector sigma_yy 0.2780 0.8749 0.3966 C 49 Eigenvalue sigma_zz ************ C 49 Eigenvector sigma_zz 0.0781 -0.4321 0.8985 C 49 Anisotropy: ************ ============ Atom: C 50 ============ C 50 Coordinates -10.683 1.998 5.651 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 50 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 50 Eigenvalue sigma_xx ************ C 50 Eigenvector sigma_xx 0.8424 0.5333 0.0773 C 50 Eigenvalue sigma_yy ************ C 50 Eigenvector sigma_yy -0.5180 0.7619 0.3888 C 50 Eigenvalue sigma_zz ************ C 50 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 C 50 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 50 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 50 Eigenvalue sigma_xx ************ C 50 Eigenvector sigma_xx 0.9731 -0.0563 -0.2236 C 50 Eigenvalue sigma_yy ************ C 50 Eigenvector sigma_yy 0.1112 0.9642 0.2409 C 50 Eigenvalue sigma_zz ************ C 50 Eigenvector sigma_zz -0.2020 0.2592 -0.9444 C 50 Anisotropy: ************ J-coupling Paramagnetic 0.0163 0.0013 0.0105 -0.0023 0.0595 0.0038 0.0155 -0.0015 0.0409 C 50 Isotropic: 0.0389 10^19kg m^-2 s^-2 A^-2 C 50 Eigenvalue sigma_xx 0.0107 C 50 Eigenvector sigma_xx 0.9184 0.0180 -0.3953 C 50 Eigenvalue sigma_yy 0.0465 C 50 Eigenvector sigma_yy 0.3956 -0.0645 0.9162 C 50 Eigenvalue sigma_zz 0.0596 C 50 Eigenvector sigma_zz 0.0090 0.9978 0.0663 C 50 Anisotropy: 0.0310 J-coupling Diamagnetic -0.0138 -0.0004 -0.0050 0.0029 -0.0433 -0.0011 -0.0076 0.0016 -0.0241 C 50 Isotropic: -0.0271 10^19kg m^-2 s^-2 A^-2 C 50 Eigenvalue sigma_xx -0.0108 C 50 Eigenvector sigma_xx -0.9040 -0.0314 0.4264 C 50 Eigenvalue sigma_yy -0.0270 C 50 Eigenvector sigma_yy 0.4248 0.0467 0.9041 C 50 Eigenvalue sigma_zz -0.0433 C 50 Eigenvector sigma_zz 0.0483 -0.9984 0.0289 C 50 Anisotropy: -0.0244 J-coupling Total ************************************ ************************************ ************************************ C 50 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 50 Eigenvalue sigma_xx ************ C 50 Eigenvector sigma_xx -0.9750 0.0346 0.2196 C 50 Eigenvalue sigma_yy ************ C 50 Eigenvector sigma_yy 0.0835 0.9725 0.2176 C 50 Eigenvalue sigma_zz ************ C 50 Eigenvector sigma_zz 0.2060 -0.2305 0.9510 C 50 Anisotropy: ************ ============ Atom: C 51 ============ C 51 Coordinates -11.276 2.068 4.398 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 51 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 51 Eigenvalue sigma_xx ************ C 51 Eigenvector sigma_xx 0.8363 0.5422 0.0813 C 51 Eigenvalue sigma_yy ************ C 51 Eigenvector sigma_yy -0.5275 0.7555 0.3886 C 51 Eigenvalue sigma_zz ************ C 51 Eigenvector sigma_zz 0.1493 -0.3679 0.9178 C 51 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 51 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 51 Eigenvalue sigma_xx ************ C 51 Eigenvector sigma_xx 0.9738 0.1258 -0.1895 C 51 Eigenvalue sigma_yy ************ C 51 Eigenvector sigma_yy -0.0566 0.9409 0.3338 C 51 Eigenvalue sigma_zz ************ C 51 Eigenvector sigma_zz -0.2203 0.3144 -0.9234 C 51 Anisotropy: ************ J-coupling Paramagnetic -0.0039 -0.0031 0.0055 -0.0030 0.0543 0.0060 -0.0009 -0.0055 0.0591 C 51 Isotropic: 0.0365 10^19kg m^-2 s^-2 A^-2 C 51 Eigenvalue sigma_xx -0.0041 C 51 Eigenvector sigma_xx 0.9980 0.0519 -0.0367 C 51 Eigenvalue sigma_yy 0.0545 C 51 Eigenvector sigma_yy 0.0530 -0.9982 0.0286 C 51 Eigenvalue sigma_zz 0.0592 C 51 Eigenvector sigma_zz 0.0351 0.0305 0.9989 C 51 Anisotropy: 0.0341 J-coupling Diamagnetic 0.0018 0.0006 -0.0005 0.0037 -0.0428 -0.0002 0.0073 0.0018 -0.0400 C 51 Isotropic: -0.0270 10^19kg m^-2 s^-2 A^-2 C 51 Eigenvalue sigma_xx 0.0022 C 51 Eigenvector sigma_xx -0.9955 -0.0496 -0.0812 C 51 Eigenvalue sigma_yy -0.0401 C 51 Eigenvector sigma_yy -0.0900 0.2159 0.9723 C 51 Eigenvalue sigma_zz -0.0430 C 51 Eigenvector sigma_zz 0.0306 -0.9752 0.2194 C 51 Anisotropy: -0.0241 J-coupling Total ************************************ ************************************ ************************************ C 51 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 51 Eigenvalue sigma_xx ************ C 51 Eigenvector sigma_xx 0.9739 0.1247 -0.1896 C 51 Eigenvalue sigma_yy ************ C 51 Eigenvector sigma_yy -0.0555 0.9409 0.3340 C 51 Eigenvalue sigma_zz ************ C 51 Eigenvector sigma_zz -0.2201 0.3148 -0.9233 C 51 Anisotropy: ************ ============ Atom: C 52 ============ C 52 Coordinates -11.956 3.198 4.023 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 52 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 52 Eigenvalue sigma_xx ************ C 52 Eigenvector sigma_xx 0.8427 0.5328 0.0771 C 52 Eigenvalue sigma_yy ************ C 52 Eigenvector sigma_yy -0.5175 0.7622 0.3888 C 52 Eigenvalue sigma_zz ************ C 52 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 52 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 52 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 52 Eigenvalue sigma_xx ************ C 52 Eigenvector sigma_xx 0.9090 0.4014 -0.1122 C 52 Eigenvalue sigma_yy ************ C 52 Eigenvector sigma_yy -0.3414 0.8715 0.3521 C 52 Eigenvalue sigma_zz ************ C 52 Eigenvector sigma_zz 0.2391 -0.2817 0.9292 C 52 Anisotropy: ************ J-coupling Paramagnetic 0.0017 -0.0065 0.0035 -0.0011 0.0437 0.0044 -0.0100 -0.0069 0.0694 C 52 Isotropic: 0.0383 10^19kg m^-2 s^-2 A^-2 C 52 Eigenvalue sigma_xx 0.0012 C 52 Eigenvector sigma_xx 0.9947 0.0906 0.0486 C 52 Eigenvalue sigma_yy 0.0440 C 52 Eigenvector sigma_yy 0.0924 -0.9950 -0.0374 C 52 Eigenvalue sigma_zz 0.0696 C 52 Eigenvector sigma_zz -0.0450 -0.0417 0.9981 C 52 Anisotropy: 0.0469 J-coupling Diamagnetic -0.0035 0.0018 0.0033 0.0005 -0.0428 0.0012 0.0167 0.0016 -0.0536 C 52 Isotropic: -0.0333 10^19kg m^-2 s^-2 A^-2 C 52 Eigenvalue sigma_xx -0.0016 C 52 Eigenvector sigma_xx 0.9813 0.0339 0.1895 C 52 Eigenvalue sigma_yy -0.0428 C 52 Eigenvector sigma_yy 0.0503 -0.9953 -0.0824 C 52 Eigenvalue sigma_zz -0.0556 C 52 Eigenvector sigma_zz -0.1858 -0.0904 0.9784 C 52 Anisotropy: -0.0334 J-coupling Total ************************************ ************************************ ************************************ C 52 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 52 Eigenvalue sigma_xx ************ C 52 Eigenvector sigma_xx 0.9141 0.3900 -0.1111 C 52 Eigenvalue sigma_yy ************ C 52 Eigenvector sigma_yy -0.3298 0.8744 0.3558 C 52 Eigenvalue sigma_zz ************ C 52 Eigenvector sigma_zz 0.2359 -0.2886 0.9279 C 52 Anisotropy: ************ ============ Atom: C 53 ============ C 53 Coordinates -12.087 4.238 4.880 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 53 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 53 Eigenvalue sigma_xx ************ C 53 Eigenvector sigma_xx 0.8428 0.5326 0.0770 C 53 Eigenvalue sigma_yy ************ C 53 Eigenvector sigma_yy -0.5173 0.7624 0.3888 C 53 Eigenvalue sigma_zz ************ C 53 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 53 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 53 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 53 Eigenvalue sigma_xx ************ C 53 Eigenvector sigma_xx 0.9371 0.3261 -0.1246 C 53 Eigenvalue sigma_yy ************ C 53 Eigenvector sigma_yy -0.2749 0.9093 0.3125 C 53 Eigenvalue sigma_zz ************ C 53 Eigenvector sigma_zz 0.2153 -0.2586 0.9417 C 53 Anisotropy: ************ J-coupling Paramagnetic 0.0234 -0.0055 0.0008 0.0006 0.0507 0.0023 -0.0077 -0.0028 0.0634 C 53 Isotropic: 0.0458 10^19kg m^-2 s^-2 A^-2 C 53 Eigenvalue sigma_xx 0.0229 C 53 Eigenvector sigma_xx 0.9923 0.0896 0.0855 C 53 Eigenvalue sigma_yy 0.0509 C 53 Eigenvector sigma_yy 0.0894 -0.9960 0.0069 C 53 Eigenvalue sigma_zz 0.0637 C 53 Eigenvector sigma_zz -0.0858 -0.0008 0.9963 C 53 Anisotropy: 0.0268 J-coupling Diamagnetic -0.0216 -0.0002 0.0040 -0.0037 -0.0439 0.0017 0.0107 0.0007 -0.0513 C 53 Isotropic: -0.0389 10^19kg m^-2 s^-2 A^-2 C 53 Eigenvalue sigma_xx -0.0198 C 53 Eigenvector sigma_xx -0.9722 0.0675 -0.2241 C 53 Eigenvalue sigma_yy -0.0438 C 53 Eigenvector sigma_yy -0.0254 -0.9823 -0.1856 C 53 Eigenvalue sigma_zz -0.0533 C 53 Eigenvector sigma_zz 0.2327 0.1747 -0.9567 C 53 Anisotropy: -0.0215 J-coupling Total ************************************ ************************************ ************************************ C 53 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 53 Eigenvalue sigma_xx ************ C 53 Eigenvector sigma_xx 0.9677 0.2024 -0.1504 C 53 Eigenvalue sigma_yy ************ C 53 Eigenvector sigma_yy -0.1452 0.9348 0.3240 C 53 Eigenvalue sigma_zz ************ C 53 Eigenvector sigma_zz 0.2062 -0.2917 0.9340 C 53 Anisotropy: ************ ============ Atom: C 54 ============ C 54 Coordinates -7.554 4.373 7.523 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 54 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 54 Eigenvalue sigma_xx ************ C 54 Eigenvector sigma_xx 0.8427 0.5328 0.0771 C 54 Eigenvalue sigma_yy ************ C 54 Eigenvector sigma_yy -0.5175 0.7622 0.3888 C 54 Eigenvalue sigma_zz ************ C 54 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 54 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 54 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 54 Eigenvalue sigma_xx ************ C 54 Eigenvector sigma_xx -0.9625 -0.2671 -0.0473 C 54 Eigenvalue sigma_yy ************ C 54 Eigenvector sigma_yy -0.0065 -0.1518 0.9884 C 54 Eigenvalue sigma_zz ************ C 54 Eigenvector sigma_zz -0.2712 0.9516 0.1443 C 54 Anisotropy: ************ J-coupling Paramagnetic 0.0759 0.0049 0.0291 0.0040 0.0566 -0.0066 0.0513 -0.0019 0.0456 C 54 Isotropic: 0.0594 10^19kg m^-2 s^-2 A^-2 C 54 Eigenvalue sigma_xx 0.0169 C 54 Eigenvector sigma_xx -0.5641 0.1496 0.8121 C 54 Eigenvalue sigma_yy 0.0575 C 54 Eigenvector sigma_yy 0.0630 0.9884 -0.1384 C 54 Eigenvalue sigma_zz 0.1038 C 54 Eigenvector sigma_zz -0.8233 -0.0269 -0.5669 C 54 Anisotropy: 0.0666 J-coupling Diamagnetic -0.0565 -0.0035 -0.0260 -0.0051 -0.0414 0.0065 -0.0342 0.0030 -0.0265 C 54 Isotropic: -0.0415 10^19kg m^-2 s^-2 A^-2 C 54 Eigenvalue sigma_xx -0.0067 C 54 Eigenvector sigma_xx -0.5201 0.1794 0.8351 C 54 Eigenvalue sigma_yy -0.0425 C 54 Eigenvector sigma_yy 0.0659 0.9832 -0.1702 C 54 Eigenvalue sigma_zz -0.0752 C 54 Eigenvector sigma_zz -0.8516 -0.0335 -0.5232 C 54 Anisotropy: -0.0506 J-coupling Total ************************************ ************************************ ************************************ C 54 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 54 Eigenvalue sigma_xx ************ C 54 Eigenvector sigma_xx 0.9567 0.2775 0.0879 C 54 Eigenvalue sigma_yy ************ C 54 Eigenvector sigma_yy -0.0072 0.3245 -0.9458 C 54 Eigenvalue sigma_zz ************ C 54 Eigenvector sigma_zz -0.2910 0.9043 0.3125 C 54 Anisotropy: ************ ============ Atom: C 55 ============ C 55 Coordinates -7.486 2.021 7.191 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 55 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 55 Eigenvalue sigma_xx ************ C 55 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 55 Eigenvalue sigma_yy ************ C 55 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 55 Eigenvalue sigma_zz ************ C 55 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 55 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 55 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 55 Eigenvalue sigma_xx ************ C 55 Eigenvector sigma_xx 0.9752 0.1922 -0.1100 C 55 Eigenvalue sigma_yy ************ C 55 Eigenvector sigma_yy -0.1783 0.9760 0.1248 C 55 Eigenvalue sigma_zz ************ C 55 Eigenvector sigma_zz -0.1313 0.1020 -0.9861 C 55 Anisotropy: ************ J-coupling Paramagnetic 0.0364 0.0073 0.0346 0.0078 0.0608 -0.0014 0.0614 -0.0074 0.0168 C 55 Isotropic: 0.0380 10^19kg m^-2 s^-2 A^-2 C 55 Eigenvalue sigma_xx -0.0231 C 55 Eigenvector sigma_xx -0.6320 0.0970 0.7689 C 55 Eigenvalue sigma_yy 0.0610 C 55 Eigenvector sigma_yy 0.0984 -0.9741 0.2038 C 55 Eigenvalue sigma_zz 0.0762 C 55 Eigenvector sigma_zz 0.7687 0.2044 0.6061 C 55 Anisotropy: 0.0573 J-coupling Diamagnetic -0.0294 -0.0055 -0.0300 0.0011 -0.0424 -0.0015 -0.0359 0.0035 -0.0046 C 55 Isotropic: -0.0255 10^19kg m^-2 s^-2 A^-2 C 55 Eigenvalue sigma_xx 0.0183 C 55 Eigenvector sigma_xx -0.5690 0.0346 0.8216 C 55 Eigenvalue sigma_yy -0.0423 C 55 Eigenvector sigma_yy 0.0827 -0.9916 0.0990 C 55 Eigenvalue sigma_zz -0.0524 C 55 Eigenvector sigma_zz 0.8182 0.1243 0.5613 C 55 Anisotropy: -0.0404 J-coupling Total ************************************ ************************************ ************************************ C 55 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 55 Eigenvalue sigma_xx ************ C 55 Eigenvector sigma_xx 0.9446 0.3050 -0.1214 C 55 Eigenvalue sigma_yy ************ C 55 Eigenvector sigma_yy -0.2447 0.4077 -0.8797 C 55 Eigenvalue sigma_zz ************ C 55 Eigenvector sigma_zz -0.2188 0.8607 0.4598 C 55 Anisotropy: ************ ============ Atom: C 56 ============ C 56 Coordinates -6.183 2.125 6.739 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 56 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 56 Eigenvalue sigma_xx ************ C 56 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 56 Eigenvalue sigma_yy ************ C 56 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 56 Eigenvalue sigma_zz ************ C 56 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 56 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 56 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 56 Eigenvalue sigma_xx ************ C 56 Eigenvector sigma_xx 0.9440 0.3173 -0.0904 C 56 Eigenvalue sigma_yy ************ C 56 Eigenvector sigma_yy -0.2872 0.9251 0.2486 C 56 Eigenvalue sigma_zz ************ C 56 Eigenvector sigma_zz 0.1625 -0.2087 0.9644 C 56 Anisotropy: ************ J-coupling Paramagnetic 0.0266 0.0153 0.0312 0.0144 0.0461 -0.0074 0.0773 -0.0218 0.0070 C 56 Isotropic: 0.0266 10^19kg m^-2 s^-2 A^-2 C 56 Eigenvalue sigma_xx -0.0432 C 56 Eigenvector sigma_xx -0.6277 0.2260 0.7450 C 56 Eigenvalue sigma_yy 0.0507 C 56 Eigenvector sigma_yy -0.0723 -0.9697 0.2332 C 56 Eigenvalue sigma_zz 0.0721 C 56 Eigenvector sigma_zz 0.7751 0.0925 0.6250 C 56 Anisotropy: 0.0684 J-coupling Diamagnetic -0.0238 -0.0065 -0.0279 -0.0016 -0.0268 0.0020 -0.0381 0.0079 0.0070 C 56 Isotropic: -0.0145 10^19kg m^-2 s^-2 A^-2 C 56 Eigenvalue sigma_xx -0.0274 C 56 Eigenvector sigma_xx -0.0250 -0.9926 0.1186 C 56 Eigenvalue sigma_yy 0.0287 C 56 Eigenvector sigma_yy -0.5349 0.1135 0.8373 C 56 Eigenvalue sigma_zz -0.0448 C 56 Eigenvector sigma_zz 0.8446 0.0425 0.5338 C 56 Anisotropy: -0.0455 J-coupling Total ************************************ ************************************ ************************************ C 56 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 56 Eigenvalue sigma_xx ************ C 56 Eigenvector sigma_xx -0.9205 -0.3780 0.0987 C 56 Eigenvalue sigma_yy ************ C 56 Eigenvector sigma_yy 0.3403 -0.6519 0.6777 C 56 Eigenvalue sigma_zz ************ C 56 Eigenvector sigma_zz -0.1918 0.6574 0.7287 C 56 Anisotropy: ************ ============ Atom: C 57 ============ C 57 Coordinates -5.580 3.345 6.668 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 57 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 57 Eigenvalue sigma_xx ************ C 57 Eigenvector sigma_xx 0.8426 0.5330 0.0772 C 57 Eigenvalue sigma_yy ************ C 57 Eigenvector sigma_yy -0.5177 0.7621 0.3888 C 57 Eigenvalue sigma_zz ************ C 57 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 57 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 57 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 57 Eigenvalue sigma_xx ************ C 57 Eigenvector sigma_xx 0.8726 0.4877 0.0254 C 57 Eigenvalue sigma_yy ************ C 57 Eigenvector sigma_yy -0.4815 0.8505 0.2119 C 57 Eigenvalue sigma_zz ************ C 57 Eigenvector sigma_zz 0.0817 -0.1972 0.9770 C 57 Anisotropy: ************ J-coupling Paramagnetic 0.0478 0.0181 0.0221 0.0123 0.0314 -0.0126 0.0713 -0.0236 0.0178 C 57 Isotropic: 0.0323 10^19kg m^-2 s^-2 A^-2 C 57 Eigenvalue sigma_xx -0.0260 C 57 Eigenvector sigma_xx -0.5496 0.3801 0.7439 C 57 Eigenvalue sigma_yy 0.0410 C 57 Eigenvector sigma_yy 0.1940 0.9242 -0.3289 C 57 Eigenvalue sigma_zz 0.0819 C 57 Eigenvector sigma_zz -0.8126 -0.0364 -0.5817 C 57 Anisotropy: 0.0744 J-coupling Diamagnetic -0.0391 -0.0042 -0.0217 -0.0060 -0.0169 0.0097 -0.0346 0.0082 -0.0031 C 57 Isotropic: -0.0197 10^19kg m^-2 s^-2 A^-2 C 57 Eigenvalue sigma_xx 0.0156 C 57 Eigenvector sigma_xx -0.4581 0.3033 0.8355 C 57 Eigenvalue sigma_yy -0.0202 C 57 Eigenvector sigma_yy 0.1408 0.9529 -0.2687 C 57 Eigenvalue sigma_zz -0.0545 C 57 Eigenvector sigma_zz -0.8777 -0.0054 -0.4793 C 57 Anisotropy: -0.0522 J-coupling Total ************************************ ************************************ ************************************ C 57 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 57 Eigenvalue sigma_xx ************ C 57 Eigenvector sigma_xx 0.8398 0.5397 -0.0591 C 57 Eigenvalue sigma_yy ************ C 57 Eigenvector sigma_yy -0.2690 0.3191 -0.9087 C 57 Eigenvalue sigma_zz ************ C 57 Eigenvector sigma_zz -0.4715 0.7791 0.4132 C 57 Anisotropy: ************ ============ Atom: C 58 ============ C 58 Coordinates -6.257 4.484 7.055 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 58 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 58 Eigenvalue sigma_xx ************ C 58 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 58 Eigenvalue sigma_yy ************ C 58 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 58 Eigenvalue sigma_zz ************ C 58 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 58 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 58 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 58 Eigenvalue sigma_xx ************ C 58 Eigenvector sigma_xx 0.9046 0.4231 0.0518 C 58 Eigenvalue sigma_yy ************ C 58 Eigenvector sigma_yy -0.0479 0.2217 -0.9739 C 58 Eigenvalue sigma_zz ************ C 58 Eigenvector sigma_zz -0.4236 0.8785 0.2208 C 58 Anisotropy: ************ J-coupling Paramagnetic 0.0892 0.0064 0.0235 0.0041 0.0426 -0.0087 0.0592 -0.0057 0.0628 C 58 Isotropic: 0.0648 10^19kg m^-2 s^-2 A^-2 C 58 Eigenvalue sigma_xx 0.0274 C 58 Eigenvector sigma_xx -0.5088 0.5054 0.6970 C 58 Eigenvalue sigma_yy 0.0477 C 58 Eigenvector sigma_yy 0.2980 0.8629 -0.4081 C 58 Eigenvalue sigma_zz 0.1194 C 58 Eigenvector sigma_zz 0.8077 -0.0001 0.5896 C 58 Anisotropy: 0.0818 J-coupling Diamagnetic -0.0596 -0.0021 -0.0230 -0.0053 -0.0276 0.0079 -0.0344 0.0031 -0.0274 C 58 Isotropic: -0.0382 10^19kg m^-2 s^-2 A^-2 C 58 Eigenvalue sigma_xx -0.0083 C 58 Eigenvector sigma_xx -0.4797 0.3252 0.8150 C 58 Eigenvalue sigma_yy -0.0298 C 58 Eigenvector sigma_yy 0.1580 0.9456 -0.2843 C 58 Eigenvalue sigma_zz -0.0765 C 58 Eigenvector sigma_zz -0.8631 -0.0076 -0.5050 C 58 Anisotropy: -0.0574 J-coupling Total ************************************ ************************************ ************************************ C 58 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 58 Eigenvalue sigma_xx ************ C 58 Eigenvector sigma_xx 0.1991 -0.3249 0.9245 C 58 Eigenvalue sigma_yy ************ C 58 Eigenvector sigma_yy -0.8703 -0.4924 0.0144 C 58 Eigenvalue sigma_zz ************ C 58 Eigenvector sigma_zz 0.4505 -0.8075 -0.3808 C 58 Anisotropy: ************ ============ Atom: C 59 ============ C 59 Coordinates -12.256 6.829 11.598 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 59 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 59 Eigenvalue sigma_xx ************ C 59 Eigenvector sigma_xx 0.8427 0.5328 0.0771 C 59 Eigenvalue sigma_yy ************ C 59 Eigenvector sigma_yy -0.5175 0.7622 0.3888 C 59 Eigenvalue sigma_zz ************ C 59 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 59 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 59 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 59 Eigenvalue sigma_xx ************ C 59 Eigenvector sigma_xx -0.4040 -0.8473 -0.3446 C 59 Eigenvalue sigma_yy ************ C 59 Eigenvector sigma_yy -0.5844 0.5290 -0.6154 C 59 Eigenvalue sigma_zz ************ C 59 Eigenvector sigma_zz 0.7037 -0.0472 -0.7089 C 59 Anisotropy: ************ J-coupling Paramagnetic 0.0975 -0.0017 -0.0053 -0.0140 0.0231 -0.0549 -0.0425 -0.0328 -0.0550 C 59 Isotropic: 0.0219 10^19kg m^-2 s^-2 A^-2 C 59 Eigenvalue sigma_xx 0.0427 C 59 Eigenvector sigma_xx -0.0427 0.9153 -0.4005 C 59 Eigenvalue sigma_yy -0.0783 C 59 Eigenvector sigma_yy 0.1409 0.4023 0.9046 C 59 Eigenvalue sigma_zz 0.1012 C 59 Eigenvector sigma_zz -0.9891 0.0178 0.1461 C 59 Anisotropy: 0.1190 J-coupling Diamagnetic -0.0628 0.0043 0.0054 0.0030 -0.0067 0.0301 0.0033 0.0278 0.0249 C 59 Isotropic: -0.0149 10^19kg m^-2 s^-2 A^-2 C 59 Eigenvalue sigma_xx -0.0239 C 59 Eigenvector sigma_xx 0.0241 0.8587 -0.5119 C 59 Eigenvalue sigma_yy 0.0424 C 59 Eigenvector sigma_yy 0.0531 0.5103 0.8584 C 59 Eigenvalue sigma_zz -0.0631 C 59 Eigenvector sigma_zz -0.9983 0.0479 0.0333 C 59 Anisotropy: -0.0723 J-coupling Total ************************************ ************************************ ************************************ C 59 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 59 Eigenvalue sigma_xx ************ C 59 Eigenvector sigma_xx -0.4862 -0.7883 -0.3772 C 59 Eigenvalue sigma_yy ************ C 59 Eigenvector sigma_yy 0.1586 -0.5040 0.8490 C 59 Eigenvalue sigma_zz ************ C 59 Eigenvector sigma_zz -0.8594 0.3529 0.3700 C 59 Anisotropy: ************ ============ Atom: C 60 ============ C 60 Coordinates -13.586 4.400 10.898 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 60 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 60 Eigenvalue sigma_xx ************ C 60 Eigenvector sigma_xx 0.8427 0.5328 0.0771 C 60 Eigenvalue sigma_yy ************ C 60 Eigenvector sigma_yy -0.5175 0.7623 0.3888 C 60 Eigenvalue sigma_zz ************ C 60 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 60 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 60 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 60 Eigenvalue sigma_xx ************ C 60 Eigenvector sigma_xx -0.6750 0.6280 0.3874 C 60 Eigenvalue sigma_yy ************ C 60 Eigenvector sigma_yy 0.6884 0.7249 0.0244 C 60 Eigenvalue sigma_zz ************ C 60 Eigenvector sigma_zz 0.2655 -0.2832 0.9216 C 60 Anisotropy: ************ J-coupling Paramagnetic 0.1406 0.0101 -0.0305 0.0016 0.0446 0.0143 -0.0511 0.0357 0.0545 C 60 Isotropic: 0.0799 10^19kg m^-2 s^-2 A^-2 C 60 Eigenvalue sigma_xx 0.0157 C 60 Eigenvector sigma_xx 0.2607 -0.6625 0.7023 C 60 Eigenvalue sigma_yy 0.0669 C 60 Eigenvector sigma_yy 0.2749 0.7483 0.6038 C 60 Eigenvalue sigma_zz 0.1570 C 60 Eigenvector sigma_zz -0.9255 0.0356 0.3771 C 60 Anisotropy: 0.1157 J-coupling Diamagnetic -0.0779 0.0056 0.0158 -0.0024 -0.0131 -0.0052 0.0181 -0.0061 -0.0210 C 60 Isotropic: -0.0373 10^19kg m^-2 s^-2 A^-2 C 60 Eigenvalue sigma_xx -0.0093 C 60 Eigenvector sigma_xx -0.1227 0.8100 -0.5734 C 60 Eigenvalue sigma_yy -0.0200 C 60 Eigenvector sigma_yy 0.2420 0.5847 0.7743 C 60 Eigenvalue sigma_zz -0.0827 C 60 Eigenvector sigma_zz 0.9625 -0.0438 -0.2678 C 60 Anisotropy: -0.0680 J-coupling Total ************************************ ************************************ ************************************ C 60 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 60 Eigenvalue sigma_xx ************ C 60 Eigenvector sigma_xx 0.8534 0.5104 0.1061 C 60 Eigenvalue sigma_yy ************ C 60 Eigenvector sigma_yy -0.1177 0.3869 -0.9146 C 60 Eigenvalue sigma_zz ************ C 60 Eigenvector sigma_zz -0.5078 0.7680 0.3902 C 60 Anisotropy: ************ ============ Atom: C 61 ============ C 61 Coordinates -13.408 6.508 8.998 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 61 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 61 Eigenvalue sigma_xx ************ C 61 Eigenvector sigma_xx 0.8738 0.4831 0.0561 C 61 Eigenvalue sigma_yy ************ C 61 Eigenvector sigma_yy -0.4648 0.7954 0.3890 C 61 Eigenvalue sigma_zz ************ C 61 Eigenvector sigma_zz 0.1433 -0.3659 0.9195 C 61 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 61 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 61 Eigenvalue sigma_xx ************ C 61 Eigenvector sigma_xx -0.6246 -0.7363 -0.2603 C 61 Eigenvalue sigma_yy ************ C 61 Eigenvector sigma_yy 0.6456 -0.6743 0.3584 C 61 Eigenvalue sigma_zz ************ C 61 Eigenvector sigma_zz -0.4395 0.0558 0.8965 C 61 Anisotropy: ************ J-coupling Paramagnetic 0.1284 -0.0036 -0.0199 -0.0057 0.1124 -0.0145 -0.0231 -0.0113 0.0012 C 61 Isotropic: 0.0807 10^19kg m^-2 s^-2 A^-2 C 61 Eigenvalue sigma_xx -0.0039 C 61 Eigenvector sigma_xx 0.1631 0.1154 0.9798 C 61 Eigenvalue sigma_yy 0.1136 C 61 Eigenvector sigma_yy 0.1135 0.9844 -0.1348 C 61 Eigenvalue sigma_zz 0.1322 C 61 Eigenvector sigma_zz -0.9801 0.1332 0.1475 C 61 Anisotropy: 0.0773 J-coupling Diamagnetic -0.0712 0.0016 0.0153 0.0023 -0.0599 0.0008 0.0094 0.0093 -0.0022 C 61 Isotropic: -0.0444 10^19kg m^-2 s^-2 A^-2 C 61 Eigenvalue sigma_xx 0.0004 C 61 Eigenvector sigma_xx 0.1719 0.0881 0.9812 C 61 Eigenvalue sigma_yy -0.0602 C 61 Eigenvector sigma_yy 0.0604 0.9932 -0.0997 C 61 Eigenvalue sigma_zz -0.0735 C 61 Eigenvector sigma_zz -0.9833 0.0764 0.1654 C 61 Anisotropy: -0.0435 J-coupling Total ************************************ ************************************ ************************************ C 61 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 61 Eigenvalue sigma_xx ************ C 61 Eigenvector sigma_xx -0.6300 -0.7316 -0.2605 C 61 Eigenvalue sigma_yy ************ C 61 Eigenvector sigma_yy -0.4777 0.6295 -0.6128 C 61 Eigenvalue sigma_zz ************ C 61 Eigenvector sigma_zz 0.6123 -0.2616 -0.7461 C 61 Anisotropy: ************ ============ Atom: C 62 ============ C 62 Coordinates -12.753 7.257 8.046 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 62 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 62 Eigenvalue sigma_xx ************ C 62 Eigenvector sigma_xx 0.8423 0.5334 0.0773 C 62 Eigenvalue sigma_yy ************ C 62 Eigenvector sigma_yy -0.5181 0.7618 0.3888 C 62 Eigenvalue sigma_zz ************ C 62 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 C 62 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 62 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 62 Eigenvalue sigma_xx ************ C 62 Eigenvector sigma_xx -0.6433 -0.6949 -0.3213 C 62 Eigenvalue sigma_yy ************ C 62 Eigenvector sigma_yy 0.7624 -0.6199 -0.1856 C 62 Eigenvalue sigma_zz ************ C 62 Eigenvector sigma_zz 0.0702 0.3644 -0.9286 C 62 Anisotropy: ************ J-coupling Paramagnetic 0.0704 -0.0054 -0.0050 -0.0097 0.0698 -0.0021 -0.0133 0.0012 0.0028 C 62 Isotropic: 0.0477 10^19kg m^-2 s^-2 A^-2 C 62 Eigenvalue sigma_xx 0.0016 C 62 Eigenvector sigma_xx 0.1343 0.0216 0.9907 C 62 Eigenvalue sigma_yy 0.0633 C 62 Eigenvector sigma_yy 0.6567 0.7467 -0.1053 C 62 Eigenvalue sigma_zz 0.0782 C 62 Eigenvector sigma_zz -0.7421 0.6648 0.0861 C 62 Anisotropy: 0.0457 J-coupling Diamagnetic -0.0494 -0.0005 0.0108 0.0000 -0.0522 -0.0009 0.0066 0.0040 -0.0037 C 62 Isotropic: -0.0351 10^19kg m^-2 s^-2 A^-2 C 62 Eigenvalue sigma_xx -0.0020 C 62 Eigenvector sigma_xx 0.1797 0.0296 0.9833 C 62 Eigenvalue sigma_yy -0.0508 C 62 Eigenvector sigma_yy 0.9191 -0.3614 -0.1571 C 62 Eigenvalue sigma_zz -0.0524 C 62 Eigenvector sigma_zz 0.3507 0.9320 -0.0921 C 62 Anisotropy: -0.0260 J-coupling Total ************************************ ************************************ ************************************ C 62 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 62 Eigenvalue sigma_xx ************ C 62 Eigenvector sigma_xx -0.7127 -0.5393 -0.4486 C 62 Eigenvalue sigma_yy ************ C 62 Eigenvector sigma_yy -0.0282 -0.6170 0.7864 C 62 Eigenvalue sigma_zz ************ C 62 Eigenvector sigma_zz -0.7009 0.5731 0.4246 C 62 Anisotropy: ************ ============ Atom: C 63 ============ C 63 Coordinates -14.773 6.458 8.955 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 63 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 63 Eigenvalue sigma_xx ************ C 63 Eigenvector sigma_xx 0.8421 0.5338 0.0775 C 63 Eigenvalue sigma_yy ************ C 63 Eigenvector sigma_yy -0.5185 0.7615 0.3888 C 63 Eigenvalue sigma_zz ************ C 63 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 C 63 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 63 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 63 Eigenvalue sigma_xx ************ C 63 Eigenvector sigma_xx -0.9146 -0.3962 -0.0806 C 63 Eigenvalue sigma_yy ************ C 63 Eigenvector sigma_yy 0.0566 -0.3228 0.9448 C 63 Eigenvalue sigma_zz ************ C 63 Eigenvector sigma_zz -0.4003 0.8596 0.3177 C 63 Anisotropy: ************ J-coupling Paramagnetic 0.1271 0.0002 -0.0378 -0.0058 0.1134 -0.0143 -0.0444 -0.0126 0.0139 C 63 Isotropic: 0.0848 10^19kg m^-2 s^-2 A^-2 C 63 Eigenvalue sigma_xx -0.0011 C 63 Eigenvector sigma_xx 0.3055 0.1184 0.9448 C 63 Eigenvalue sigma_yy 0.1149 C 63 Eigenvector sigma_yy -0.0912 0.9913 -0.0947 C 63 Eigenvalue sigma_zz 0.1406 C 63 Eigenvector sigma_zz -0.9478 -0.0573 0.3136 C 63 Anisotropy: 0.0837 J-coupling Diamagnetic -0.0698 0.0034 0.0287 0.0023 -0.0638 0.0007 0.0216 0.0059 -0.0100 C 63 Isotropic: -0.0479 10^19kg m^-2 s^-2 A^-2 C 63 Eigenvalue sigma_xx -0.0006 C 63 Eigenvector sigma_xx 0.3427 0.0638 0.9373 C 63 Eigenvalue sigma_yy -0.0639 C 63 Eigenvector sigma_yy 0.0736 0.9928 -0.0944 C 63 Eigenvalue sigma_zz -0.0791 C 63 Eigenvector sigma_zz -0.9366 0.1013 0.3355 C 63 Anisotropy: -0.0469 J-coupling Total ************************************ ************************************ ************************************ C 63 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 63 Eigenvalue sigma_xx ************ C 63 Eigenvector sigma_xx 0.8871 0.2964 0.3540 C 63 Eigenvalue sigma_yy ************ C 63 Eigenvector sigma_yy 0.1746 0.4944 -0.8515 C 63 Eigenvalue sigma_zz ************ C 63 Eigenvector sigma_zz -0.4274 0.8171 0.3868 C 63 Anisotropy: ************ ============ Atom: C 64 ============ C 64 Coordinates -15.491 7.145 8.018 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 64 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 64 Eigenvalue sigma_xx ************ C 64 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 64 Eigenvalue sigma_yy ************ C 64 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 64 Eigenvalue sigma_zz ************ C 64 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 64 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 64 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 64 Eigenvalue sigma_xx ************ C 64 Eigenvector sigma_xx 0.8687 0.4851 0.1001 C 64 Eigenvalue sigma_yy ************ C 64 Eigenvector sigma_yy -0.0859 0.3466 -0.9341 C 64 Eigenvalue sigma_zz ************ C 64 Eigenvector sigma_zz -0.4878 0.8029 0.3428 C 64 Anisotropy: ************ J-coupling Paramagnetic 0.0817 0.0128 -0.0617 -0.0050 0.1112 -0.0102 -0.0566 0.0168 0.0220 C 64 Isotropic: 0.0716 10^19kg m^-2 s^-2 A^-2 C 64 Eigenvalue sigma_xx -0.0146 C 64 Eigenvector sigma_xx 0.5242 -0.0385 0.8507 C 64 Eigenvalue sigma_yy 0.1110 C 64 Eigenvector sigma_yy 0.1672 -0.9749 -0.1471 C 64 Eigenvalue sigma_zz 0.1184 C 64 Eigenvector sigma_zz 0.8350 0.2193 -0.5046 C 64 Anisotropy: 0.0702 J-coupling Diamagnetic -0.0576 -0.0032 0.0348 -0.0018 -0.0679 -0.0033 0.0320 -0.0037 -0.0180 C 64 Isotropic: -0.0479 10^19kg m^-2 s^-2 A^-2 C 64 Eigenvalue sigma_xx 0.0013 C 64 Eigenvector sigma_xx 0.4943 -0.0621 0.8671 C 64 Eigenvalue sigma_yy -0.0681 C 64 Eigenvector sigma_yy 0.0167 -0.9966 -0.0809 C 64 Eigenvalue sigma_zz -0.0767 C 64 Eigenvector sigma_zz 0.8691 0.0545 -0.4916 C 64 Anisotropy: -0.0433 J-coupling Total ************************************ ************************************ ************************************ C 64 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 64 Eigenvalue sigma_xx ************ C 64 Eigenvector sigma_xx 0.8493 0.5251 0.0539 C 64 Eigenvalue sigma_yy ************ C 64 Eigenvector sigma_yy 0.1609 -0.3547 0.9210 C 64 Eigenvalue sigma_zz ************ C 64 Eigenvector sigma_zz 0.5028 -0.7736 -0.3857 C 64 Anisotropy: ************ ============ Atom: C 65 ============ C 65 Coordinates -14.842 7.895 7.073 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 65 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 65 Eigenvalue sigma_xx ************ C 65 Eigenvector sigma_xx 0.8415 0.5345 0.0779 C 65 Eigenvalue sigma_yy ************ C 65 Eigenvector sigma_yy -0.5193 0.7610 0.3888 C 65 Eigenvalue sigma_zz ************ C 65 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 65 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 65 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 65 Eigenvalue sigma_xx ************ C 65 Eigenvector sigma_xx 0.8937 0.4448 0.0594 C 65 Eigenvalue sigma_yy ************ C 65 Eigenvector sigma_yy -0.0924 0.3119 -0.9456 C 65 Eigenvalue sigma_zz ************ C 65 Eigenvector sigma_zz -0.4392 0.8395 0.3199 C 65 Anisotropy: ************ J-coupling Paramagnetic 0.0561 0.0101 -0.0521 -0.0012 0.0993 -0.0031 -0.0545 0.0120 0.0261 C 65 Isotropic: 0.0605 10^19kg m^-2 s^-2 A^-2 C 65 Eigenvalue sigma_xx -0.0146 C 65 Eigenvector sigma_xx 0.6033 -0.0547 0.7956 C 65 Eigenvalue sigma_yy 0.0962 C 65 Eigenvector sigma_yy -0.7627 0.2520 0.5957 C 65 Eigenvalue sigma_zz 0.0999 C 65 Eigenvector sigma_zz -0.2331 -0.9662 0.1103 C 65 Anisotropy: 0.0591 J-coupling Diamagnetic -0.0407 -0.0061 0.0348 -0.0044 -0.0651 -0.0028 0.0353 -0.0050 -0.0199 C 65 Isotropic: -0.0419 10^19kg m^-2 s^-2 A^-2 C 65 Eigenvalue sigma_xx 0.0068 C 65 Eigenvector sigma_xx 0.5976 -0.0868 0.7971 C 65 Eigenvalue sigma_yy -0.0643 C 65 Eigenvector sigma_yy -0.4306 0.8038 0.4104 C 65 Eigenvalue sigma_zz -0.0682 C 65 Eigenvector sigma_zz -0.6763 -0.5885 0.4430 C 65 Anisotropy: -0.0395 J-coupling Total ************************************ ************************************ ************************************ C 65 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 65 Eigenvalue sigma_xx ************ C 65 Eigenvector sigma_xx 0.8911 0.4477 0.0737 C 65 Eigenvalue sigma_yy ************ C 65 Eigenvector sigma_yy -0.0967 0.3460 -0.9332 C 65 Eigenvalue sigma_zz ************ C 65 Eigenvector sigma_zz -0.4433 0.8245 0.3517 C 65 Anisotropy: ************ ============ Atom: C 66 ============ C 66 Coordinates -13.486 7.948 7.091 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 66 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 66 Eigenvalue sigma_xx ************ C 66 Eigenvector sigma_xx 0.8415 0.5346 0.0779 C 66 Eigenvalue sigma_yy ************ C 66 Eigenvector sigma_yy -0.5194 0.7610 0.3888 C 66 Eigenvalue sigma_zz ************ C 66 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 66 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 66 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 66 Eigenvalue sigma_xx ************ C 66 Eigenvector sigma_xx 0.5263 0.8087 0.2625 C 66 Eigenvalue sigma_yy ************ C 66 Eigenvector sigma_yy 0.1350 -0.3843 0.9133 C 66 Eigenvalue sigma_zz ************ C 66 Eigenvector sigma_zz -0.8395 0.4452 0.3115 C 66 Anisotropy: ************ J-coupling Paramagnetic 0.0435 0.0002 -0.0221 -0.0035 0.0681 -0.0053 -0.0239 0.0023 0.0121 C 66 Isotropic: 0.0412 10^19kg m^-2 s^-2 A^-2 C 66 Eigenvalue sigma_xx 0.0000 C 66 Eigenvector sigma_xx 0.4669 0.0304 0.8838 C 66 Eigenvalue sigma_yy 0.0556 C 66 Eigenvector sigma_yy 0.8818 0.0595 -0.4679 C 66 Eigenvalue sigma_zz 0.0682 C 66 Eigenvector sigma_zz -0.0668 0.9978 0.0010 C 66 Anisotropy: 0.0404 J-coupling Diamagnetic -0.0345 -0.0021 0.0188 -0.0030 -0.0523 -0.0004 0.0196 -0.0005 -0.0122 C 66 Isotropic: -0.0330 10^19kg m^-2 s^-2 A^-2 C 66 Eigenvalue sigma_xx -0.0011 C 66 Eigenvector sigma_xx 0.4996 -0.0325 0.8657 C 66 Eigenvalue sigma_yy -0.0450 C 66 Eigenvector sigma_yy -0.8321 0.2601 0.4899 C 66 Eigenvalue sigma_zz -0.0528 C 66 Eigenvector sigma_zz -0.2410 -0.9650 0.1029 C 66 Anisotropy: -0.0298 J-coupling Total ************************************ ************************************ ************************************ C 66 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 66 Eigenvalue sigma_xx ************ C 66 Eigenvector sigma_xx 0.5777 0.7718 0.2655 C 66 Eigenvalue sigma_yy ************ C 66 Eigenvector sigma_yy -0.1205 0.4024 -0.9075 C 66 Eigenvalue sigma_zz ************ C 66 Eigenvector sigma_zz -0.8073 0.4923 0.3255 C 66 Anisotropy: ************ ============ Atom: C 67 ============ C 67 Coordinates -13.745 3.222 10.186 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 67 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 67 Eigenvalue sigma_xx ************ C 67 Eigenvector sigma_xx 0.8431 0.5322 0.0768 C 67 Eigenvalue sigma_yy ************ C 67 Eigenvector sigma_yy -0.5168 0.7627 0.3888 C 67 Eigenvalue sigma_zz ************ C 67 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 C 67 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 67 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 67 Eigenvalue sigma_xx ************ C 67 Eigenvector sigma_xx 0.9851 -0.0120 -0.1713 C 67 Eigenvalue sigma_yy ************ C 67 Eigenvector sigma_yy 0.0625 0.9541 0.2930 C 67 Eigenvalue sigma_zz ************ C 67 Eigenvector sigma_zz 0.1599 -0.2994 0.9406 C 67 Anisotropy: ************ J-coupling Paramagnetic 0.1036 0.0026 -0.0334 0.0006 0.0645 0.0144 -0.0547 0.0344 0.0042 C 67 Isotropic: 0.0574 10^19kg m^-2 s^-2 A^-2 C 67 Eigenvalue sigma_xx -0.0190 C 67 Eigenvector sigma_xx 0.3286 -0.2702 0.9050 C 67 Eigenvalue sigma_yy 0.0701 C 67 Eigenvector sigma_yy 0.2224 0.9534 0.2039 C 67 Eigenvalue sigma_zz 0.1213 C 67 Eigenvector sigma_zz -0.9179 0.1343 0.3734 C 67 Anisotropy: 0.0958 J-coupling Diamagnetic -0.0624 0.0023 0.0161 -0.0019 -0.0349 -0.0046 0.0205 -0.0147 0.0024 C 67 Isotropic: -0.0316 10^19kg m^-2 s^-2 A^-2 C 67 Eigenvalue sigma_xx 0.0092 C 67 Eigenvector sigma_xx 0.2420 -0.2069 0.9479 C 67 Eigenvalue sigma_yy -0.0366 C 67 Eigenvector sigma_yy 0.1336 0.9748 0.1787 C 67 Eigenvalue sigma_zz -0.0674 C 67 Eigenvector sigma_zz -0.9610 0.0834 0.2636 C 67 Anisotropy: -0.0537 J-coupling Total ************************************ ************************************ ************************************ C 67 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 67 Eigenvalue sigma_xx ************ C 67 Eigenvector sigma_xx 0.9222 0.3474 -0.1699 C 67 Eigenvalue sigma_yy ************ C 67 Eigenvector sigma_yy -0.3106 0.4035 -0.8607 C 67 Eigenvalue sigma_zz ************ C 67 Eigenvector sigma_zz -0.2305 0.8465 0.4799 C 67 Anisotropy: ************ ============ Atom: C 68 ============ C 68 Coordinates -14.353 4.594 12.028 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 68 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 68 Eigenvalue sigma_xx ************ C 68 Eigenvector sigma_xx 0.8428 0.5327 0.0770 C 68 Eigenvalue sigma_yy ************ C 68 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 68 Eigenvalue sigma_zz ************ C 68 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 68 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 68 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 68 Eigenvalue sigma_xx ************ C 68 Eigenvector sigma_xx -0.9332 -0.3189 -0.1657 C 68 Eigenvalue sigma_yy ************ C 68 Eigenvector sigma_yy 0.3589 -0.8039 -0.4743 C 68 Eigenvalue sigma_zz ************ C 68 Eigenvector sigma_zz -0.0181 0.5020 -0.8647 C 68 Anisotropy: ************ J-coupling Paramagnetic 0.1712 0.0143 -0.0506 0.0025 0.0261 0.0178 -0.0748 0.0293 0.1171 C 68 Isotropic: 0.1048 10^19kg m^-2 s^-2 A^-2 C 68 Eigenvalue sigma_xx 0.0161 C 68 Eigenvector sigma_xx -0.1832 0.9263 -0.3293 C 68 Eigenvalue sigma_yy 0.0857 C 68 Eigenvector sigma_yy -0.5240 -0.3755 -0.7645 C 68 Eigenvalue sigma_zz 0.2126 C 68 Eigenvector sigma_zz -0.8318 0.0325 0.5542 C 68 Anisotropy: 0.1618 J-coupling Diamagnetic -0.0761 0.0059 0.0249 -0.0056 0.0099 -0.0070 0.0264 -0.0019 -0.0404 C 68 Isotropic: -0.0355 10^19kg m^-2 s^-2 A^-2 C 68 Eigenvalue sigma_xx 0.0103 C 68 Eigenvector sigma_xx -0.0278 0.9945 -0.1005 C 68 Eigenvalue sigma_yy -0.0274 C 68 Eigenvector sigma_yy -0.4639 -0.1019 -0.8800 C 68 Eigenvalue sigma_zz -0.0896 C 68 Eigenvector sigma_zz -0.8854 0.0221 0.4642 C 68 Anisotropy: -0.0811 J-coupling Total ************************************ ************************************ ************************************ C 68 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 68 Eigenvalue sigma_xx ************ C 68 Eigenvector sigma_xx -0.8536 -0.5164 0.0678 C 68 Eigenvalue sigma_yy ************ C 68 Eigenvector sigma_yy 0.2575 -0.3052 0.9168 C 68 Eigenvalue sigma_zz ************ C 68 Eigenvector sigma_zz 0.4528 -0.8001 -0.3935 C 68 Anisotropy: ************ ============ Atom: C 69 ============ C 69 Coordinates -15.278 3.653 12.426 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 69 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 69 Eigenvalue sigma_xx ************ C 69 Eigenvector sigma_xx 0.8450 0.5293 0.0756 C 69 Eigenvalue sigma_yy ************ C 69 Eigenvector sigma_yy -0.5138 0.7647 0.3889 C 69 Eigenvalue sigma_zz ************ C 69 Eigenvector sigma_zz 0.1481 -0.3674 0.9182 C 69 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 69 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 69 Eigenvalue sigma_xx ************ C 69 Eigenvector sigma_xx 0.9795 0.1975 -0.0393 C 69 Eigenvalue sigma_yy ************ C 69 Eigenvector sigma_yy -0.1616 0.8874 0.4317 C 69 Eigenvalue sigma_zz ************ C 69 Eigenvector sigma_zz 0.1201 -0.4165 0.9012 C 69 Anisotropy: ************ J-coupling Paramagnetic 0.0754 0.0227 -0.0659 0.0103 0.0414 0.0307 -0.0897 0.0466 0.0645 C 69 Isotropic: 0.0604 10^19kg m^-2 s^-2 A^-2 C 69 Eigenvalue sigma_xx -0.0302 C 69 Eigenvector sigma_xx -0.5657 0.4888 -0.6641 C 69 Eigenvalue sigma_yy 0.0615 C 69 Eigenvector sigma_yy 0.4379 0.8605 0.2604 C 69 Eigenvalue sigma_zz 0.1500 C 69 Eigenvector sigma_zz -0.6987 0.1435 0.7008 C 69 Anisotropy: 0.1344 J-coupling Diamagnetic -0.0366 -0.0087 0.0339 -0.0113 0.0006 -0.0125 0.0350 -0.0114 -0.0218 C 69 Isotropic: -0.0193 10^19kg m^-2 s^-2 A^-2 C 69 Eigenvalue sigma_xx -0.0125 C 69 Eigenvector sigma_xx -0.4007 -0.7660 -0.5026 C 69 Eigenvalue sigma_yy 0.0192 C 69 Eigenvector sigma_yy -0.4831 0.6428 -0.5945 C 69 Eigenvalue sigma_zz -0.0644 C 69 Eigenvector sigma_zz 0.7785 0.0046 -0.6276 C 69 Anisotropy: -0.0678 J-coupling Total ************************************ ************************************ ************************************ C 69 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 69 Eigenvalue sigma_xx ************ C 69 Eigenvector sigma_xx 0.9693 0.2459 -0.0076 C 69 Eigenvalue sigma_yy ************ C 69 Eigenvector sigma_yy -0.2149 0.8611 0.4608 C 69 Eigenvalue sigma_zz ************ C 69 Eigenvector sigma_zz 0.1198 -0.4450 0.8875 C 69 Anisotropy: ************ ============ Atom: C 70 ============ C 70 Coordinates -15.435 2.498 11.673 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 70 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 70 Eigenvalue sigma_xx ************ C 70 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 70 Eigenvalue sigma_yy ************ C 70 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 70 Eigenvalue sigma_zz ************ C 70 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 70 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 70 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 70 Eigenvalue sigma_xx ************ C 70 Eigenvector sigma_xx 0.9889 0.0979 -0.1118 C 70 Eigenvalue sigma_yy ************ C 70 Eigenvector sigma_yy -0.0519 0.9322 0.3581 C 70 Eigenvalue sigma_zz ************ C 70 Eigenvector sigma_zz 0.1393 -0.3483 0.9270 C 70 Anisotropy: ************ J-coupling Paramagnetic 0.0685 0.0248 -0.0673 0.0164 0.0828 0.0236 -0.0886 0.0498 0.0245 C 70 Isotropic: 0.0586 10^19kg m^-2 s^-2 A^-2 C 70 Eigenvalue sigma_xx -0.0478 C 70 Eigenvector sigma_xx 0.5669 -0.3045 0.7654 C 70 Eigenvalue sigma_yy 0.0952 C 70 Eigenvector sigma_yy -0.3138 -0.9389 -0.1410 C 70 Eigenvalue sigma_zz 0.1284 C 70 Eigenvector sigma_zz 0.7616 -0.1603 -0.6279 C 70 Anisotropy: 0.1048 J-coupling Diamagnetic -0.0286 -0.0120 0.0384 -0.0054 -0.0245 -0.0064 0.0390 -0.0170 -0.0009 C 70 Isotropic: -0.0180 10^19kg m^-2 s^-2 A^-2 C 70 Eigenvalue sigma_xx -0.0283 C 70 Eigenvector sigma_xx -0.1378 -0.9663 -0.2172 C 70 Eigenvalue sigma_yy 0.0303 C 70 Eigenvector sigma_yy 0.5574 -0.2569 0.7895 C 70 Eigenvalue sigma_zz -0.0559 C 70 Eigenvector sigma_zz 0.8187 0.0122 -0.5740 C 70 Anisotropy: -0.0568 J-coupling Total ************************************ ************************************ ************************************ C 70 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 70 Eigenvalue sigma_xx ************ C 70 Eigenvector sigma_xx -0.6241 -0.7553 -0.2001 C 70 Eigenvalue sigma_yy ************ C 70 Eigenvector sigma_yy 0.7676 -0.5448 -0.3376 C 70 Eigenvalue sigma_zz ************ C 70 Eigenvector sigma_zz 0.1459 -0.3643 0.9198 C 70 Anisotropy: ************ ============ Atom: C 71 ============ C 71 Coordinates -14.668 2.271 10.575 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 71 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 71 Eigenvalue sigma_xx ************ C 71 Eigenvector sigma_xx 0.8408 0.5357 0.0784 C 71 Eigenvalue sigma_yy ************ C 71 Eigenvector sigma_yy -0.5206 0.7602 0.3888 C 71 Eigenvalue sigma_zz ************ C 71 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 71 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 71 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 71 Eigenvalue sigma_xx ************ C 71 Eigenvector sigma_xx -0.9244 0.2062 0.3210 C 71 Eigenvalue sigma_yy ************ C 71 Eigenvector sigma_yy 0.2138 0.9768 -0.0116 C 71 Eigenvalue sigma_zz ************ C 71 Eigenvector sigma_zz 0.3160 -0.0579 0.9470 C 71 Anisotropy: ************ J-coupling Paramagnetic 0.0817 0.0108 -0.0440 0.0038 0.0841 0.0171 -0.0703 0.0403 -0.0067 C 71 Isotropic: 0.0530 10^19kg m^-2 s^-2 A^-2 C 71 Eigenvalue sigma_xx -0.0414 C 71 Eigenvector sigma_xx 0.4211 -0.2253 0.8786 C 71 Eigenvalue sigma_yy 0.0891 C 71 Eigenvector sigma_yy -0.3453 -0.9356 -0.0744 C 71 Eigenvalue sigma_zz 0.1115 C 71 Eigenvector sigma_zz 0.8387 -0.2720 -0.4718 C 71 Anisotropy: 0.0877 J-coupling Diamagnetic -0.0465 -0.0038 0.0283 -0.0016 -0.0383 -0.0019 0.0325 -0.0169 0.0120 C 71 Isotropic: -0.0243 10^19kg m^-2 s^-2 A^-2 C 71 Eigenvalue sigma_xx 0.0263 C 71 Eigenvector sigma_xx 0.3855 -0.1478 0.9108 C 71 Eigenvalue sigma_yy -0.0397 C 71 Eigenvector sigma_yy -0.1135 -0.9872 -0.1121 C 71 Eigenvalue sigma_zz -0.0595 C 71 Eigenvector sigma_zz 0.9157 -0.0602 -0.3973 C 71 Anisotropy: -0.0528 J-coupling Total ************************************ ************************************ ************************************ C 71 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 71 Eigenvalue sigma_xx ************ C 71 Eigenvector sigma_xx -0.9194 0.2283 0.3202 C 71 Eigenvalue sigma_yy ************ C 71 Eigenvector sigma_yy 0.2496 0.9680 0.0265 C 71 Eigenvalue sigma_zz ************ C 71 Eigenvector sigma_zz 0.3039 -0.1043 0.9470 C 71 Anisotropy: ************ ============ Atom: C 72 ============ C 72 Coordinates -11.311 6.575 12.558 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 72 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 72 Eigenvalue sigma_xx ************ C 72 Eigenvector sigma_xx 0.8430 0.5324 0.0769 C 72 Eigenvalue sigma_yy ************ C 72 Eigenvector sigma_yy -0.5170 0.7626 0.3888 C 72 Eigenvalue sigma_zz ************ C 72 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 72 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 72 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 72 Eigenvalue sigma_xx ************ C 72 Eigenvector sigma_xx -0.3378 -0.2449 0.9088 C 72 Eigenvalue sigma_yy ************ C 72 Eigenvector sigma_yy -0.1381 -0.9422 -0.3052 C 72 Eigenvalue sigma_zz ************ C 72 Eigenvector sigma_zz 0.9310 -0.2286 0.2845 C 72 Anisotropy: ************ J-coupling Paramagnetic 0.0935 0.0079 0.0321 -0.0012 -0.0335 -0.0693 -0.0179 -0.0434 -0.0545 C 72 Isotropic: 0.0019 10^19kg m^-2 s^-2 A^-2 C 72 Eigenvalue sigma_xx 0.0133 C 72 Eigenvector sigma_xx 0.0242 0.7700 -0.6376 C 72 Eigenvalue sigma_yy 0.0939 C 72 Eigenvector sigma_yy -0.9989 -0.0063 -0.0456 C 72 Eigenvalue sigma_zz -0.1016 C 72 Eigenvector sigma_zz -0.0392 0.6381 0.7690 C 72 Anisotropy: -0.1551 J-coupling Diamagnetic -0.0540 -0.0106 -0.0193 -0.0051 0.0306 0.0422 -0.0110 0.0295 0.0168 C 72 Isotropic: -0.0022 10^19kg m^-2 s^-2 A^-2 C 72 Eigenvalue sigma_xx -0.0118 C 72 Eigenvector sigma_xx -0.1450 -0.6538 0.7427 C 72 Eigenvalue sigma_yy -0.0571 C 72 Eigenvector sigma_yy 0.9803 0.0069 0.1975 C 72 Eigenvalue sigma_zz 0.0623 C 72 Eigenvector sigma_zz -0.1343 0.7566 0.6399 C 72 Anisotropy: 0.0968 J-coupling Total ************************************ ************************************ ************************************ C 72 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 72 Eigenvalue sigma_xx ************ C 72 Eigenvector sigma_xx 0.0446 -0.2504 0.9671 C 72 Eigenvalue sigma_yy ************ C 72 Eigenvector sigma_yy 0.2149 0.9478 0.2355 C 72 Eigenvalue sigma_zz ************ C 72 Eigenvector sigma_zz -0.9756 0.1974 0.0960 C 72 Anisotropy: ************ ============ Atom: C 73 ============ C 73 Coordinates -13.054 7.941 11.735 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 73 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 73 Eigenvalue sigma_xx ************ C 73 Eigenvector sigma_xx 0.8432 0.5321 0.0768 C 73 Eigenvalue sigma_yy ************ C 73 Eigenvector sigma_yy -0.5167 0.7628 0.3888 C 73 Eigenvalue sigma_zz ************ C 73 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 C 73 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 73 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 73 Eigenvalue sigma_xx ************ C 73 Eigenvector sigma_xx 0.3686 -0.5370 0.7587 C 73 Eigenvalue sigma_yy ************ C 73 Eigenvector sigma_yy -0.3908 -0.8301 -0.3977 C 73 Eigenvalue sigma_zz ************ C 73 Eigenvector sigma_zz 0.8434 -0.1500 -0.5159 C 73 Anisotropy: ************ J-coupling Paramagnetic 0.0925 -0.0073 -0.0355 -0.0275 0.0568 -0.0619 -0.0867 -0.0275 -0.0945 C 73 Isotropic: 0.0183 10^19kg m^-2 s^-2 A^-2 C 73 Eigenvalue sigma_xx 0.0690 C 73 Eigenvector sigma_xx 0.0144 0.9631 -0.2688 C 73 Eigenvalue sigma_yy 0.1111 C 73 Eigenvector sigma_yy 0.9599 -0.0886 -0.2661 C 73 Eigenvalue sigma_zz -0.1252 C 73 Eigenvector sigma_zz 0.2801 0.2542 0.9257 C 73 Anisotropy: -0.2153 J-coupling Diamagnetic -0.0508 0.0129 0.0293 0.0076 -0.0215 0.0244 0.0211 0.0291 0.0520 C 73 Isotropic: -0.0068 10^19kg m^-2 s^-2 A^-2 C 73 Eigenvalue sigma_xx -0.0301 C 73 Eigenvector sigma_xx 0.0670 0.9425 -0.3273 C 73 Eigenvalue sigma_yy -0.0571 C 73 Eigenvector sigma_yy 0.9721 -0.1355 -0.1913 C 73 Eigenvalue sigma_zz 0.0670 C 73 Eigenvector sigma_zz 0.2247 0.3054 0.9253 C 73 Anisotropy: 0.1106 J-coupling Total ************************************ ************************************ ************************************ C 73 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 73 Eigenvalue sigma_xx ************ C 73 Eigenvector sigma_xx 0.1731 -0.5877 0.7903 C 73 Eigenvalue sigma_yy ************ C 73 Eigenvector sigma_yy -0.4590 -0.7581 -0.4632 C 73 Eigenvalue sigma_zz ************ C 73 Eigenvector sigma_zz -0.8714 0.2826 0.4010 C 73 Anisotropy: ************ ============ Atom: C 74 ============ C 74 Coordinates -12.915 8.770 12.851 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 74 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 74 Eigenvalue sigma_xx ************ C 74 Eigenvector sigma_xx 0.8409 0.5354 0.0783 C 74 Eigenvalue sigma_yy ************ C 74 Eigenvector sigma_yy -0.5203 0.7603 0.3888 C 74 Eigenvalue sigma_zz ************ C 74 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 74 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 74 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 74 Eigenvalue sigma_xx ************ C 74 Eigenvector sigma_xx -0.4786 0.4961 -0.7245 C 74 Eigenvalue sigma_yy ************ C 74 Eigenvector sigma_yy 0.8717 0.1693 -0.4599 C 74 Eigenvalue sigma_zz ************ C 74 Eigenvector sigma_zz 0.1055 0.8516 0.5134 C 74 Anisotropy: ************ J-coupling Paramagnetic 0.1115 -0.0640 -0.0503 -0.0725 0.0890 -0.1096 -0.1267 -0.1080 -0.2378 C 74 Isotropic: -0.0124 10^19kg m^-2 s^-2 A^-2 C 74 Eigenvalue sigma_xx 0.0909 C 74 Eigenvector sigma_xx 0.6063 0.6918 -0.3922 C 74 Eigenvalue sigma_yy 0.1695 C 74 Eigenvector sigma_yy 0.7551 -0.6556 0.0110 C 74 Eigenvalue sigma_zz -0.2977 C 74 Eigenvector sigma_zz 0.2495 0.3028 0.9198 C 74 Anisotropy: -0.4278 J-coupling Diamagnetic -0.0207 0.0202 0.0445 0.0132 0.0048 0.0288 0.0336 0.0382 0.1208 C 74 Isotropic: 0.0350 10^19kg m^-2 s^-2 A^-2 C 74 Eigenvalue sigma_xx -0.0030 C 74 Eigenvector sigma_xx 0.1905 0.9309 -0.3118 C 74 Eigenvalue sigma_yy -0.0328 C 74 Eigenvector sigma_yy 0.9487 -0.2562 -0.1853 C 74 Eigenvalue sigma_zz 0.1408 C 74 Eigenvector sigma_zz 0.2523 0.2605 0.9319 C 74 Anisotropy: 0.1587 J-coupling Total ************************************ ************************************ ************************************ C 74 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 74 Eigenvalue sigma_xx ************ C 74 Eigenvector sigma_xx 0.3096 0.9356 0.1696 C 74 Eigenvalue sigma_yy ************ C 74 Eigenvector sigma_yy -0.9138 0.2434 0.3250 C 74 Eigenvalue sigma_zz ************ C 74 Eigenvector sigma_zz 0.2628 -0.2556 0.9304 C 74 Anisotropy: ************ ============ Atom: C 75 ============ C 75 Coordinates -11.994 8.482 13.811 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 75 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 75 Eigenvalue sigma_xx ************ C 75 Eigenvector sigma_xx 0.8409 0.5355 0.0783 C 75 Eigenvalue sigma_yy ************ C 75 Eigenvector sigma_yy -0.5204 0.7603 0.3888 C 75 Eigenvalue sigma_zz ************ C 75 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 75 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 75 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 75 Eigenvalue sigma_xx ************ C 75 Eigenvector sigma_xx 0.9529 0.1983 -0.2295 C 75 Eigenvalue sigma_yy ************ C 75 Eigenvector sigma_yy -0.2969 0.4544 -0.8399 C 75 Eigenvalue sigma_zz ************ C 75 Eigenvector sigma_zz -0.0623 0.8685 0.4918 C 75 Anisotropy: ************ J-coupling Paramagnetic 0.0309 -0.0188 0.0593 -0.1320 -0.0590 -0.2521 -0.0403 -0.1660 -0.3673 C 75 Isotropic: -0.1318 10^19kg m^-2 s^-2 A^-2 C 75 Eigenvalue sigma_xx -0.0324 C 75 Eigenvector sigma_xx 0.7406 0.5793 -0.3406 C 75 Eigenvalue sigma_yy 0.1112 C 75 Eigenvector sigma_yy 0.6700 -0.6753 0.3083 C 75 Eigenvalue sigma_zz -0.4742 C 75 Eigenvector sigma_zz 0.0514 0.4565 0.8882 C 75 Anisotropy: -0.5136 J-coupling Diamagnetic 0.0076 0.0017 -0.0092 0.0059 0.0874 0.0834 0.0004 0.0701 0.1674 C 75 Isotropic: 0.0875 10^19kg m^-2 s^-2 A^-2 C 75 Eigenvalue sigma_xx 0.0067 C 75 Eigenvector sigma_xx 0.9870 -0.1328 0.0905 C 75 Eigenvalue sigma_yy 0.0418 C 75 Eigenvector sigma_yy 0.1605 0.8448 -0.5104 C 75 Eigenvalue sigma_zz 0.2139 C 75 Eigenvector sigma_zz -0.0086 0.5183 0.8552 C 75 Anisotropy: 0.1897 J-coupling Total ************************************ ************************************ ************************************ C 75 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 75 Eigenvalue sigma_xx ************ C 75 Eigenvector sigma_xx 0.9492 0.2085 -0.2357 C 75 Eigenvalue sigma_yy ************ C 75 Eigenvector sigma_yy -0.3060 0.4371 -0.8458 C 75 Eigenvalue sigma_zz ************ C 75 Eigenvector sigma_zz -0.0734 0.8749 0.4787 C 75 Anisotropy: ************ ============ Atom: C 76 ============ C 76 Coordinates -11.181 7.407 13.671 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 76 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 76 Eigenvalue sigma_xx ************ C 76 Eigenvector sigma_xx 0.8420 0.5338 0.0775 C 76 Eigenvalue sigma_yy ************ C 76 Eigenvector sigma_yy -0.5186 0.7615 0.3888 C 76 Eigenvalue sigma_zz ************ C 76 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 C 76 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 76 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 76 Eigenvalue sigma_xx ************ C 76 Eigenvector sigma_xx 0.0667 -0.3655 0.9284 C 76 Eigenvalue sigma_yy ************ C 76 Eigenvector sigma_yy -0.9831 0.1349 0.1237 C 76 Eigenvalue sigma_zz ************ C 76 Eigenvector sigma_zz -0.1705 -0.9210 -0.3503 C 76 Anisotropy: ************ J-coupling Paramagnetic 0.1106 0.0279 0.1004 -0.0257 -0.0999 -0.1792 0.0001 -0.1054 -0.1299 C 76 Isotropic: -0.0397 10^19kg m^-2 s^-2 A^-2 C 76 Eigenvalue sigma_xx 0.0172 C 76 Eigenvector sigma_xx 0.3156 0.7339 -0.6016 C 76 Eigenvalue sigma_yy 0.1254 C 76 Eigenvector sigma_yy 0.9433 -0.1739 0.2826 C 76 Eigenvalue sigma_zz -0.2619 C 76 Eigenvector sigma_zz -0.1028 0.6566 0.7472 C 76 Anisotropy: -0.3332 J-coupling Diamagnetic -0.0173 -0.0269 -0.0407 -0.0150 0.0827 0.0728 -0.0187 0.0476 0.0566 C 76 Isotropic: 0.0407 10^19kg m^-2 s^-2 A^-2 C 76 Eigenvalue sigma_xx 0.0106 C 76 Eigenvector sigma_xx 0.2520 0.6626 -0.7054 C 76 Eigenvalue sigma_yy -0.0277 C 76 Eigenvector sigma_yy 0.9426 -0.0030 0.3339 C 76 Eigenvalue sigma_zz 0.1391 C 76 Eigenvector sigma_zz -0.2191 0.7490 0.6253 C 76 Anisotropy: 0.1476 J-coupling Total ************************************ ************************************ ************************************ C 76 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 76 Eigenvalue sigma_xx ************ C 76 Eigenvector sigma_xx 0.1041 -0.3703 0.9231 C 76 Eigenvalue sigma_yy ************ C 76 Eigenvector sigma_yy 0.2512 0.9078 0.3358 C 76 Eigenvalue sigma_zz ************ C 76 Eigenvector sigma_zz -0.9623 0.1969 0.1875 C 76 Anisotropy: ************ ============ Atom: C 77 ============ C 77 Coordinates 0.413 -0.781 10.300 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 77 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 77 Eigenvalue sigma_xx ************ C 77 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 77 Eigenvalue sigma_yy ************ C 77 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 77 Eigenvalue sigma_zz ************ C 77 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 77 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 77 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 77 Eigenvalue sigma_xx ************ C 77 Eigenvector sigma_xx 0.1652 -0.8777 0.4498 C 77 Eigenvalue sigma_yy ************ C 77 Eigenvector sigma_yy 0.8634 -0.0917 -0.4961 C 77 Eigenvalue sigma_zz ************ C 77 Eigenvector sigma_zz 0.4767 0.4703 0.7427 C 77 Anisotropy: ************ J-coupling Paramagnetic 0.0546 -0.0002 -0.0683 0.0042 0.1015 -0.0110 -0.0649 -0.0157 0.0260 C 77 Isotropic: 0.0607 10^19kg m^-2 s^-2 A^-2 C 77 Eigenvalue sigma_xx -0.0284 C 77 Eigenvector sigma_xx 0.6229 0.0706 0.7791 C 77 Eigenvalue sigma_yy 0.0948 C 77 Eigenvector sigma_yy -0.4969 0.8050 0.3243 C 77 Eigenvalue sigma_zz 0.1157 C 77 Eigenvector sigma_zz -0.6043 -0.5891 0.5365 C 77 Anisotropy: 0.0824 J-coupling Diamagnetic -0.0325 -0.0002 0.0326 -0.0070 -0.0709 -0.0046 0.0309 -0.0017 -0.0115 C 77 Isotropic: -0.0383 10^19kg m^-2 s^-2 A^-2 C 77 Eigenvalue sigma_xx 0.0117 C 77 Eigenvector sigma_xx 0.5857 -0.0568 0.8085 C 77 Eigenvalue sigma_yy -0.0553 C 77 Eigenvector sigma_yy -0.8058 0.0669 0.5884 C 77 Eigenvalue sigma_zz -0.0712 C 77 Eigenvector sigma_zz -0.0875 -0.9961 -0.0066 C 77 Anisotropy: -0.0494 J-coupling Total ************************************ ************************************ ************************************ C 77 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 77 Eigenvalue sigma_xx ************ C 77 Eigenvector sigma_xx 0.7998 0.5945 0.0831 C 77 Eigenvalue sigma_yy ************ C 77 Eigenvector sigma_yy -0.5758 0.7208 0.3858 C 77 Eigenvalue sigma_zz ************ C 77 Eigenvector sigma_zz 0.1695 -0.3564 0.9188 C 77 Anisotropy: ************ ============ Atom: C 78 ============ C 78 Coordinates 1.500 -1.550 11.021 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 78 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 78 Eigenvalue sigma_xx ************ C 78 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 78 Eigenvalue sigma_yy ************ C 78 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 78 Eigenvalue sigma_zz ************ C 78 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 78 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 78 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 78 Eigenvalue sigma_xx ************ C 78 Eigenvector sigma_xx 0.5426 0.8360 -0.0817 C 78 Eigenvalue sigma_yy ************ C 78 Eigenvector sigma_yy -0.6938 0.5008 0.5175 C 78 Eigenvalue sigma_zz ************ C 78 Eigenvector sigma_zz 0.4736 -0.2241 0.8518 C 78 Anisotropy: ************ J-coupling Paramagnetic 0.0333 0.0145 -0.0672 -0.0070 0.1314 -0.0105 -0.0460 0.0709 -0.0218 C 78 Isotropic: 0.0476 10^19kg m^-2 s^-2 A^-2 C 78 Eigenvalue sigma_xx -0.0612 C 78 Eigenvector sigma_xx 0.5131 -0.1427 0.8464 C 78 Eigenvalue sigma_yy 0.0664 C 78 Eigenvector sigma_yy -0.8545 -0.1775 0.4881 C 78 Eigenvalue sigma_zz 0.1376 C 78 Eigenvector sigma_zz 0.0805 -0.9737 -0.2130 C 78 Anisotropy: 0.1351 J-coupling Diamagnetic -0.0104 0.0015 0.0409 -0.0085 -0.0460 -0.0089 0.0349 -0.0009 0.0035 C 78 Isotropic: -0.0176 10^19kg m^-2 s^-2 A^-2 C 78 Eigenvalue sigma_xx 0.0355 C 78 Eigenvector sigma_xx 0.6378 -0.0736 0.7667 C 78 Eigenvalue sigma_yy -0.0419 C 78 Eigenvector sigma_yy -0.7697 -0.0979 0.6309 C 78 Eigenvalue sigma_zz -0.0465 C 78 Eigenvector sigma_zz 0.0286 -0.9925 -0.1191 C 78 Anisotropy: -0.0433 J-coupling Total ************************************ ************************************ ************************************ C 78 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 78 Eigenvalue sigma_xx ************ C 78 Eigenvector sigma_xx 0.8637 0.5034 0.0227 C 78 Eigenvalue sigma_yy ************ C 78 Eigenvector sigma_yy -0.4715 0.7914 0.3892 C 78 Eigenvalue sigma_zz ************ C 78 Eigenvector sigma_zz 0.1779 -0.3469 0.9209 C 78 Anisotropy: ************ ============ Atom: C 79 ============ C 79 Coordinates 0.831 2.391 7.588 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 79 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 79 Eigenvalue sigma_xx ************ C 79 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 79 Eigenvalue sigma_yy ************ C 79 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 79 Eigenvalue sigma_zz ************ C 79 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 79 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 79 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 79 Eigenvalue sigma_xx ************ C 79 Eigenvector sigma_xx 0.5826 -0.7853 -0.2096 C 79 Eigenvalue sigma_yy ************ C 79 Eigenvector sigma_yy 0.5763 0.5810 -0.5748 C 79 Eigenvalue sigma_zz ************ C 79 Eigenvector sigma_zz 0.5731 0.2141 0.7910 C 79 Anisotropy: ************ J-coupling Paramagnetic 0.0548 -0.0131 -0.0317 -0.0089 0.0439 -0.0105 -0.0229 -0.0199 -0.0157 C 79 Isotropic: 0.0277 10^19kg m^-2 s^-2 A^-2 C 79 Eigenvalue sigma_xx -0.0294 C 79 Eigenvector sigma_xx 0.3272 0.2386 0.9143 C 79 Eigenvalue sigma_yy 0.0467 C 79 Eigenvector sigma_yy 0.2011 0.9278 -0.3141 C 79 Eigenvalue sigma_zz 0.0658 C 79 Eigenvector sigma_zz -0.9233 0.2867 0.2556 C 79 Anisotropy: 0.0572 J-coupling Diamagnetic -0.0460 0.0022 0.0240 0.0041 -0.0377 0.0087 0.0233 0.0092 0.0084 C 79 Isotropic: -0.0251 10^19kg m^-2 s^-2 A^-2 C 79 Eigenvalue sigma_xx 0.0188 C 79 Eigenvector sigma_xx 0.3451 0.1662 0.9237 C 79 Eigenvalue sigma_yy -0.0393 C 79 Eigenvector sigma_yy -0.0688 0.9860 -0.1517 C 79 Eigenvalue sigma_zz -0.0549 C 79 Eigenvector sigma_zz -0.9360 -0.0112 0.3517 C 79 Anisotropy: -0.0447 J-coupling Total ************************************ ************************************ ************************************ C 79 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 79 Eigenvalue sigma_xx ************ C 79 Eigenvector sigma_xx 0.8726 0.4670 0.1435 C 79 Eigenvalue sigma_yy ************ C 79 Eigenvector sigma_yy -0.4825 0.7775 0.4033 C 79 Eigenvalue sigma_zz ************ C 79 Eigenvector sigma_zz 0.0768 -0.4211 0.9037 C 79 Anisotropy: ************ ============ Atom: C 80 ============ C 80 Coordinates -1.792 2.480 6.547 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 80 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 80 Eigenvalue sigma_xx ************ C 80 Eigenvector sigma_xx 0.8410 0.5353 0.0782 C 80 Eigenvalue sigma_yy ************ C 80 Eigenvector sigma_yy -0.5202 0.7604 0.3888 C 80 Eigenvalue sigma_zz ************ C 80 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 80 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 80 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 80 Eigenvalue sigma_xx ************ C 80 Eigenvector sigma_xx 0.8594 -0.2147 0.4640 C 80 Eigenvalue sigma_yy ************ C 80 Eigenvector sigma_yy -0.1659 0.7413 0.6503 C 80 Eigenvalue sigma_zz ************ C 80 Eigenvector sigma_zz -0.4836 -0.6358 0.6015 C 80 Anisotropy: ************ J-coupling Paramagnetic 0.0550 -0.0041 -0.0050 -0.0020 -0.0020 -0.0367 0.0373 -0.0539 -0.0463 C 80 Isotropic: 0.0022 10^19kg m^-2 s^-2 A^-2 C 80 Eigenvalue sigma_xx 0.0226 C 80 Eigenvector sigma_xx 0.3116 0.8258 -0.4701 C 80 Eigenvalue sigma_yy 0.0598 C 80 Eigenvector sigma_yy -0.9457 0.2211 -0.2384 C 80 Eigenvalue sigma_zz -0.0757 C 80 Eigenvector sigma_zz -0.0929 0.5188 0.8498 C 80 Anisotropy: -0.1170 J-coupling Diamagnetic -0.0542 0.0036 0.0094 -0.0008 -0.0172 0.0226 -0.0069 0.0289 0.0291 C 80 Isotropic: -0.0141 10^19kg m^-2 s^-2 A^-2 C 80 Eigenvalue sigma_xx -0.0286 C 80 Eigenvector sigma_xx 0.0288 0.9124 -0.4082 C 80 Eigenvalue sigma_yy 0.0406 C 80 Eigenvector sigma_yy 0.0182 0.4078 0.9129 C 80 Eigenvalue sigma_zz -0.0542 C 80 Eigenvector sigma_zz -0.9994 0.0337 0.0048 C 80 Anisotropy: -0.0602 J-coupling Total ************************************ ************************************ ************************************ C 80 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 80 Eigenvalue sigma_xx ************ C 80 Eigenvector sigma_xx 0.9220 0.2976 0.2478 C 80 Eigenvalue sigma_yy ************ C 80 Eigenvector sigma_yy 0.0579 0.5268 -0.8480 C 80 Eigenvalue sigma_zz ************ C 80 Eigenvector sigma_zz -0.3829 0.7962 0.4684 C 80 Anisotropy: ************ ============ Atom: C 81 ============ C 81 Coordinates -1.119 4.059 8.884 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 81 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 81 Eigenvalue sigma_xx ************ C 81 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 81 Eigenvalue sigma_yy ************ C 81 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 81 Eigenvalue sigma_zz ************ C 81 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 81 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 81 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 81 Eigenvalue sigma_xx ************ C 81 Eigenvector sigma_xx 0.9707 0.1342 -0.1992 C 81 Eigenvalue sigma_yy ************ C 81 Eigenvector sigma_yy 0.1612 -0.9788 0.1264 C 81 Eigenvalue sigma_zz ************ C 81 Eigenvector sigma_zz 0.1780 0.1548 0.9718 C 81 Anisotropy: ************ J-coupling Paramagnetic 0.1172 0.0021 -0.0064 -0.0033 0.1047 0.0029 0.0195 -0.0177 0.0244 C 81 Isotropic: 0.0821 10^19kg m^-2 s^-2 A^-2 C 81 Eigenvalue sigma_xx 0.0233 C 81 Eigenvector sigma_xx -0.0685 0.0897 0.9936 C 81 Eigenvalue sigma_yy 0.1052 C 81 Eigenvector sigma_yy 0.0941 0.9921 -0.0831 C 81 Eigenvalue sigma_zz 0.1178 C 81 Eigenvector sigma_zz -0.9932 0.0878 -0.0764 C 81 Anisotropy: 0.0535 J-coupling Diamagnetic -0.0747 -0.0007 0.0116 0.0004 -0.0584 0.0062 0.0009 0.0088 -0.0134 C 81 Isotropic: -0.0488 10^19kg m^-2 s^-2 A^-2 C 81 Eigenvalue sigma_xx -0.0116 C 81 Eigenvector sigma_xx 0.0973 0.1573 0.9827 C 81 Eigenvalue sigma_yy -0.0595 C 81 Eigenvector sigma_yy -0.0712 0.9860 -0.1508 C 81 Eigenvalue sigma_zz -0.0753 C 81 Eigenvector sigma_zz -0.9927 -0.0553 0.1071 C 81 Anisotropy: -0.0398 J-coupling Total ************************************ ************************************ ************************************ C 81 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 81 Eigenvalue sigma_xx ************ C 81 Eigenvector sigma_xx 0.9369 0.3458 0.0518 C 81 Eigenvalue sigma_yy ************ C 81 Eigenvector sigma_yy 0.0981 -0.4020 0.9104 C 81 Eigenvalue sigma_zz ************ C 81 Eigenvector sigma_zz 0.3356 -0.8479 -0.4105 C 81 Anisotropy: ************ ============ Atom: C 82 ============ C 82 Coordinates -0.167 4.499 9.798 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 82 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 82 Eigenvalue sigma_xx ************ C 82 Eigenvector sigma_xx 0.8403 0.5364 0.0787 C 82 Eigenvalue sigma_yy ************ C 82 Eigenvector sigma_yy -0.5213 0.7597 0.3888 C 82 Eigenvalue sigma_zz ************ C 82 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 82 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 82 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 82 Eigenvalue sigma_xx ************ C 82 Eigenvector sigma_xx 0.9666 0.0393 -0.2534 C 82 Eigenvalue sigma_yy ************ C 82 Eigenvector sigma_yy 0.0596 -0.9956 0.0729 C 82 Eigenvalue sigma_zz ************ C 82 Eigenvector sigma_zz 0.2494 0.0855 0.9646 C 82 Anisotropy: ************ J-coupling Paramagnetic 0.0763 -0.0033 -0.0252 -0.0110 0.0769 -0.0004 -0.0174 -0.0033 0.0401 C 82 Isotropic: 0.0644 10^19kg m^-2 s^-2 A^-2 C 82 Eigenvalue sigma_xx 0.0297 C 82 Eigenvector sigma_xx 0.4269 0.0998 0.8988 C 82 Eigenvalue sigma_yy 0.0746 C 82 Eigenvector sigma_yy 0.3614 0.8922 -0.2708 C 82 Eigenvalue sigma_zz 0.0890 C 82 Eigenvector sigma_zz -0.8290 0.4404 0.3448 C 82 Anisotropy: 0.0368 J-coupling Diamagnetic -0.0575 -0.0009 0.0176 0.0000 -0.0518 0.0033 0.0157 0.0019 -0.0258 C 82 Isotropic: -0.0450 10^19kg m^-2 s^-2 A^-2 C 82 Eigenvalue sigma_xx -0.0185 C 82 Eigenvector sigma_xx 0.3917 0.0661 0.9177 C 82 Eigenvalue sigma_yy -0.0518 C 82 Eigenvector sigma_yy -0.1248 0.9920 -0.0182 C 82 Eigenvalue sigma_zz -0.0647 C 82 Eigenvector sigma_zz -0.9116 -0.1074 0.3968 C 82 Anisotropy: -0.0296 J-coupling Total ************************************ ************************************ ************************************ C 82 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 82 Eigenvalue sigma_xx ************ C 82 Eigenvector sigma_xx 0.9673 0.0259 -0.2524 C 82 Eigenvalue sigma_yy ************ C 82 Eigenvector sigma_yy 0.0279 -0.9996 0.0045 C 82 Eigenvalue sigma_zz ************ C 82 Eigenvector sigma_zz 0.2522 0.0114 0.9676 C 82 Anisotropy: ************ ============ Atom: C 83 ============ C 83 Coordinates -2.252 4.820 8.688 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 83 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 83 Eigenvalue sigma_xx ************ C 83 Eigenvector sigma_xx 0.8408 0.5357 0.0784 C 83 Eigenvalue sigma_yy ************ C 83 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 83 Eigenvalue sigma_zz ************ C 83 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 83 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 83 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 83 Eigenvalue sigma_xx ************ C 83 Eigenvector sigma_xx 0.8073 0.5892 -0.0351 C 83 Eigenvalue sigma_yy ************ C 83 Eigenvector sigma_yy -0.5415 0.7630 0.3528 C 83 Eigenvalue sigma_zz ************ C 83 Eigenvector sigma_zz 0.2347 -0.2658 0.9350 C 83 Anisotropy: ************ J-coupling Paramagnetic 0.1309 -0.0013 0.0084 -0.0046 0.0837 0.0052 0.0346 0.0024 0.0434 C 83 Isotropic: 0.0860 10^19kg m^-2 s^-2 A^-2 C 83 Eigenvalue sigma_xx 0.0379 C 83 Eigenvector sigma_xx -0.2271 -0.0953 0.9692 C 83 Eigenvalue sigma_yy 0.0841 C 83 Eigenvector sigma_yy 0.0158 0.9947 0.1015 C 83 Eigenvalue sigma_zz 0.1360 C 83 Eigenvector sigma_zz -0.9737 0.0384 -0.2244 C 83 Anisotropy: 0.0750 J-coupling Diamagnetic -0.0772 -0.0019 -0.0012 -0.0004 -0.0484 0.0042 -0.0112 0.0008 -0.0192 C 83 Isotropic: -0.0483 10^19kg m^-2 s^-2 A^-2 C 83 Eigenvalue sigma_xx -0.0183 C 83 Eigenvector sigma_xx -0.1060 0.0851 0.9907 C 83 Eigenvalue sigma_yy -0.0486 C 83 Eigenvector sigma_yy -0.0214 0.9959 -0.0879 C 83 Eigenvalue sigma_zz -0.0779 C 83 Eigenvector sigma_zz -0.9941 -0.0305 -0.1037 C 83 Anisotropy: -0.0444 J-coupling Total ************************************ ************************************ ************************************ C 83 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 83 Eigenvalue sigma_xx ************ C 83 Eigenvector sigma_xx 0.8050 0.5916 -0.0445 C 83 Eigenvalue sigma_yy ************ C 83 Eigenvector sigma_yy -0.5431 0.7651 0.3458 C 83 Eigenvalue sigma_zz ************ C 83 Eigenvector sigma_zz 0.2386 -0.2542 0.9373 C 83 Anisotropy: ************ ============ Atom: C 84 ============ C 84 Coordinates -2.421 6.022 9.371 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 84 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 84 Eigenvalue sigma_xx ************ C 84 Eigenvector sigma_xx 0.8417 0.5343 0.0777 C 84 Eigenvalue sigma_yy ************ C 84 Eigenvector sigma_yy -0.5191 0.7612 0.3888 C 84 Eigenvalue sigma_zz ************ C 84 Eigenvector sigma_zz 0.1485 -0.3676 0.9180 C 84 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 84 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 84 Eigenvalue sigma_xx ************ C 84 Eigenvector sigma_xx -0.0962 0.9212 0.3771 C 84 Eigenvalue sigma_yy ************ C 84 Eigenvector sigma_yy 0.9875 0.1359 -0.0801 C 84 Eigenvalue sigma_zz ************ C 84 Eigenvector sigma_zz 0.1250 -0.3646 0.9227 C 84 Anisotropy: ************ J-coupling Paramagnetic 0.0757 -0.0029 0.0079 -0.0066 0.0618 0.0012 0.0250 0.0023 0.0228 C 84 Isotropic: 0.0535 10^19kg m^-2 s^-2 A^-2 C 84 Eigenvalue sigma_xx 0.0179 C 84 Eigenvector sigma_xx -0.2789 -0.0683 0.9579 C 84 Eigenvalue sigma_yy 0.0612 C 84 Eigenvector sigma_yy 0.1788 0.9763 0.1217 C 84 Eigenvalue sigma_zz 0.0813 C 84 Eigenvector sigma_zz -0.9435 0.2052 -0.2601 C 84 Anisotropy: 0.0417 J-coupling Diamagnetic -0.0543 0.0002 -0.0002 0.0002 -0.0476 0.0006 -0.0087 -0.0034 -0.0109 C 84 Isotropic: -0.0376 10^19kg m^-2 s^-2 A^-2 C 84 Eigenvalue sigma_xx -0.0104 C 84 Eigenvector sigma_xx -0.1005 -0.0378 0.9942 C 84 Eigenvalue sigma_yy -0.0477 C 84 Eigenvector sigma_yy 0.0062 0.9992 0.0386 C 84 Eigenvalue sigma_zz -0.0547 C 84 Eigenvector sigma_zz -0.9949 0.0101 -0.1002 C 84 Anisotropy: -0.0257 J-coupling Total ************************************ ************************************ ************************************ C 84 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 84 Eigenvalue sigma_xx ************ C 84 Eigenvector sigma_xx 0.0959 0.9307 0.3531 C 84 Eigenvalue sigma_yy ************ C 84 Eigenvector sigma_yy 0.9883 -0.0468 -0.1452 C 84 Eigenvalue sigma_zz ************ C 84 Eigenvector sigma_zz 0.1187 -0.3629 0.9243 C 84 Anisotropy: ************ ============ Atom: C 85 ============ C 85 Coordinates -1.450 6.446 10.228 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 85 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 85 Eigenvalue sigma_xx ************ C 85 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 85 Eigenvalue sigma_yy ************ C 85 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 85 Eigenvalue sigma_zz ************ C 85 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 85 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 85 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 85 Eigenvalue sigma_xx ************ C 85 Eigenvector sigma_xx -0.7004 0.6140 0.3639 C 85 Eigenvalue sigma_yy ************ C 85 Eigenvector sigma_yy 0.6680 0.7435 0.0311 C 85 Eigenvalue sigma_zz ************ C 85 Eigenvector sigma_zz 0.2515 -0.2648 0.9309 C 85 Anisotropy: ************ J-coupling Paramagnetic 0.0512 -0.0008 -0.0141 -0.0075 0.0708 0.0014 -0.0053 0.0038 0.0307 C 85 Isotropic: 0.0509 10^19kg m^-2 s^-2 A^-2 C 85 Eigenvalue sigma_xx 0.0268 C 85 Eigenvector sigma_xx 0.3672 -0.0208 0.9299 C 85 Eigenvalue sigma_yy 0.0537 C 85 Eigenvector sigma_yy -0.8976 -0.2700 0.3484 C 85 Eigenvalue sigma_zz 0.0722 C 85 Eigenvector sigma_zz 0.2439 -0.9626 -0.1178 C 85 Anisotropy: 0.0319 J-coupling Diamagnetic -0.0414 0.0000 0.0088 0.0021 -0.0491 0.0000 0.0068 -0.0019 -0.0190 C 85 Isotropic: -0.0365 10^19kg m^-2 s^-2 A^-2 C 85 Eigenvalue sigma_xx -0.0165 C 85 Eigenvector sigma_xx 0.2984 -0.0185 0.9542 C 85 Eigenvalue sigma_yy -0.0436 C 85 Eigenvector sigma_yy -0.9308 -0.2270 0.2867 C 85 Eigenvalue sigma_zz -0.0494 C 85 Eigenvector sigma_zz 0.2113 -0.9737 -0.0850 C 85 Anisotropy: -0.0194 J-coupling Total ************************************ ************************************ ************************************ C 85 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 85 Eigenvalue sigma_xx ************ C 85 Eigenvector sigma_xx -0.7734 0.5180 0.3653 C 85 Eigenvalue sigma_yy ************ C 85 Eigenvector sigma_yy -0.2358 -0.7701 0.5927 C 85 Eigenvalue sigma_zz ************ C 85 Eigenvector sigma_zz -0.5884 -0.3723 -0.7178 C 85 Anisotropy: ************ ============ Atom: C 86 ============ C 86 Coordinates -0.338 5.695 10.454 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 86 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 86 Eigenvalue sigma_xx ************ C 86 Eigenvector sigma_xx 0.8409 0.5356 0.0783 C 86 Eigenvalue sigma_yy ************ C 86 Eigenvector sigma_yy -0.5204 0.7603 0.3888 C 86 Eigenvalue sigma_zz ************ C 86 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 86 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 86 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 86 Eigenvalue sigma_xx ************ C 86 Eigenvector sigma_xx 0.9312 -0.2179 -0.2923 C 86 Eigenvalue sigma_yy ************ C 86 Eigenvector sigma_yy 0.2401 0.9698 0.0419 C 86 Eigenvalue sigma_zz ************ C 86 Eigenvector sigma_zz -0.2743 0.1092 -0.9554 C 86 Anisotropy: ************ J-coupling Paramagnetic 0.0551 0.0017 -0.0251 -0.0072 0.0706 -0.0022 -0.0251 0.0014 0.0378 C 86 Isotropic: 0.0545 10^19kg m^-2 s^-2 A^-2 C 86 Eigenvalue sigma_xx 0.0198 C 86 Eigenvector sigma_xx 0.5810 0.0382 0.8130 C 86 Eigenvalue sigma_yy 0.0695 C 86 Eigenvector sigma_yy 0.3846 0.8675 -0.3156 C 86 Eigenvalue sigma_zz 0.0742 C 86 Eigenvector sigma_zz -0.7173 0.4960 0.4893 C 86 Anisotropy: 0.0295 J-coupling Diamagnetic -0.0442 -0.0004 0.0165 0.0020 -0.0500 0.0023 0.0182 -0.0002 -0.0270 C 86 Isotropic: -0.0404 10^19kg m^-2 s^-2 A^-2 C 86 Eigenvalue sigma_xx -0.0162 C 86 Eigenvector sigma_xx 0.5273 0.0392 0.8488 C 86 Eigenvalue sigma_yy -0.0500 C 86 Eigenvector sigma_yy 0.0067 0.9987 -0.0503 C 86 Eigenvalue sigma_zz -0.0550 C 86 Eigenvector sigma_zz -0.8497 0.0322 0.5264 C 86 Anisotropy: -0.0218 J-coupling Total ************************************ ************************************ ************************************ C 86 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 86 Eigenvalue sigma_xx ************ C 86 Eigenvector sigma_xx -0.9487 0.1010 0.2996 C 86 Eigenvalue sigma_yy ************ C 86 Eigenvector sigma_yy 0.1377 -0.7209 0.6792 C 86 Eigenvalue sigma_zz ************ C 86 Eigenvector sigma_zz 0.2845 0.6856 0.6701 C 86 Anisotropy: ************ ============ Atom: C 87 ============ C 87 Coordinates -2.489 1.377 6.148 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 87 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 87 Eigenvalue sigma_xx ************ C 87 Eigenvector sigma_xx 0.8392 0.5379 0.0794 C 87 Eigenvalue sigma_yy ************ C 87 Eigenvector sigma_yy -0.5230 0.7585 0.3887 C 87 Eigenvalue sigma_zz ************ C 87 Eigenvector sigma_zz 0.1489 -0.3677 0.9179 C 87 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 87 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 87 Eigenvalue sigma_xx ************ C 87 Eigenvector sigma_xx -0.6091 0.1957 -0.7686 C 87 Eigenvalue sigma_yy ************ C 87 Eigenvector sigma_yy 0.4028 0.9111 -0.0872 C 87 Eigenvalue sigma_zz ************ C 87 Eigenvector sigma_zz -0.6832 0.3626 0.6338 C 87 Anisotropy: ************ J-coupling Paramagnetic 0.0338 -0.0027 0.0117 0.0034 0.0049 -0.0442 0.0756 -0.0685 -0.0902 C 87 Isotropic: -0.0172 10^19kg m^-2 s^-2 A^-2 C 87 Eigenvalue sigma_xx 0.0188 C 87 Eigenvector sigma_xx 0.5529 0.8096 -0.1969 C 87 Eigenvalue sigma_yy 0.0561 C 87 Eigenvector sigma_yy -0.7968 0.4446 -0.4092 C 87 Eigenvalue sigma_zz -0.1264 C 87 Eigenvector sigma_zz -0.2437 0.3832 0.8909 C 87 Anisotropy: -0.1638 J-coupling Diamagnetic -0.0365 -0.0021 -0.0075 -0.0026 -0.0165 0.0144 -0.0223 0.0328 0.0656 C 87 Isotropic: 0.0042 10^19kg m^-2 s^-2 A^-2 C 87 Eigenvalue sigma_xx -0.0226 C 87 Eigenvector sigma_xx 0.0944 0.9656 -0.2424 C 87 Eigenvalue sigma_yy -0.0387 C 87 Eigenvector sigma_yy 0.9864 -0.0577 0.1541 C 87 Eigenvalue sigma_zz 0.0740 C 87 Eigenvector sigma_zz -0.1348 0.2536 0.9579 C 87 Anisotropy: 0.1046 J-coupling Total ************************************ ************************************ ************************************ C 87 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 87 Eigenvalue sigma_xx ************ C 87 Eigenvector sigma_xx 0.8907 -0.3875 0.2377 C 87 Eigenvalue sigma_yy ************ C 87 Eigenvector sigma_yy -0.3857 -0.9209 -0.0560 C 87 Eigenvalue sigma_zz ************ C 87 Eigenvector sigma_zz -0.2406 0.0418 0.9697 C 87 Anisotropy: ************ ============ Atom: C 88 ============ C 88 Coordinates -1.668 3.542 5.651 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 88 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 88 Eigenvalue sigma_xx ************ C 88 Eigenvector sigma_xx 0.8414 0.5347 0.0779 C 88 Eigenvalue sigma_yy ************ C 88 Eigenvector sigma_yy -0.5195 0.7609 0.3888 C 88 Eigenvalue sigma_zz ************ C 88 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 88 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 88 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 88 Eigenvalue sigma_xx ************ C 88 Eigenvector sigma_xx -0.6925 -0.6317 0.3484 C 88 Eigenvalue sigma_yy ************ C 88 Eigenvector sigma_yy 0.6975 -0.4632 0.5467 C 88 Eigenvalue sigma_zz ************ C 88 Eigenvector sigma_zz 0.1840 -0.6216 -0.7614 C 88 Anisotropy: ************ J-coupling Paramagnetic 0.0611 -0.0024 -0.0095 -0.0026 -0.0534 -0.0341 0.0321 -0.0604 -0.0155 C 88 Isotropic: -0.0026 10^19kg m^-2 s^-2 A^-2 C 88 Eigenvalue sigma_xx 0.0140 C 88 Eigenvector sigma_xx -0.2221 -0.5539 0.8024 C 88 Eigenvalue sigma_yy 0.0637 C 88 Eigenvector sigma_yy -0.9746 0.1013 -0.1998 C 88 Eigenvalue sigma_zz -0.0855 C 88 Eigenvector sigma_zz 0.0294 -0.8264 -0.5623 C 88 Anisotropy: -0.1243 J-coupling Diamagnetic -0.0590 0.0076 0.0120 -0.0002 0.0191 0.0288 -0.0041 0.0242 0.0037 C 88 Isotropic: -0.0120 10^19kg m^-2 s^-2 A^-2 C 88 Eigenvalue sigma_xx -0.0162 C 88 Eigenvector sigma_xx 0.0219 -0.6020 0.7982 C 88 Eigenvalue sigma_yy 0.0393 C 88 Eigenvector sigma_yy 0.0541 0.7980 0.6003 C 88 Eigenvalue sigma_zz -0.0593 C 88 Eigenvector sigma_zz -0.9983 0.0301 0.0501 C 88 Anisotropy: -0.0709 J-coupling Total ************************************ ************************************ ************************************ C 88 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 88 Eigenvalue sigma_xx ************ C 88 Eigenvector sigma_xx -0.6449 -0.6435 0.4122 C 88 Eigenvalue sigma_yy ************ C 88 Eigenvector sigma_yy 0.6891 -0.2564 0.6778 C 88 Eigenvalue sigma_zz ************ C 88 Eigenvector sigma_zz -0.3305 0.7212 0.6088 C 88 Anisotropy: ************ ============ Atom: C 89 ============ C 89 Coordinates -2.261 3.472 4.398 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 89 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 89 Eigenvalue sigma_xx ************ C 89 Eigenvector sigma_xx 0.8866 0.4602 0.0470 C 89 Eigenvalue sigma_yy ************ C 89 Eigenvector sigma_yy -0.4406 0.8092 0.3885 C 89 Eigenvalue sigma_zz ************ C 89 Eigenvector sigma_zz 0.1407 -0.3652 0.9202 C 89 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 89 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 89 Eigenvalue sigma_xx ************ C 89 Eigenvector sigma_xx 0.0811 0.4142 0.9066 C 89 Eigenvalue sigma_yy ************ C 89 Eigenvector sigma_yy -0.9322 0.3534 -0.0781 C 89 Eigenvalue sigma_zz ************ C 89 Eigenvector sigma_zz -0.3527 -0.8388 0.4148 C 89 Anisotropy: ************ J-coupling Paramagnetic 0.0529 0.0056 0.0003 0.0207 -0.1230 -0.0555 0.0526 -0.0926 0.0111 C 89 Isotropic: -0.0197 10^19kg m^-2 s^-2 A^-2 C 89 Eigenvalue sigma_xx 0.0300 C 89 Eigenvector sigma_xx 0.5911 0.3919 -0.7050 C 89 Eigenvalue sigma_yy 0.0692 C 89 Eigenvector sigma_yy 0.7993 -0.1676 0.5771 C 89 Eigenvalue sigma_zz -0.1583 C 89 Eigenvector sigma_zz -0.1080 0.9046 0.4124 C 89 Anisotropy: -0.2080 J-coupling Diamagnetic -0.0488 0.0023 0.0002 -0.0079 0.0758 0.0399 -0.0130 0.0239 -0.0022 C 89 Isotropic: 0.0083 10^19kg m^-2 s^-2 A^-2 C 89 Eigenvalue sigma_xx -0.0128 C 89 Eigenvector sigma_xx -0.1395 -0.3390 0.9304 C 89 Eigenvalue sigma_yy -0.0497 C 89 Eigenvector sigma_yy 0.9896 -0.0142 0.1432 C 89 Eigenvalue sigma_zz 0.0873 C 89 Eigenvector sigma_zz -0.0354 0.9407 0.3375 C 89 Anisotropy: 0.1186 J-coupling Total ************************************ ************************************ ************************************ C 89 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 89 Eigenvalue sigma_xx ************ C 89 Eigenvector sigma_xx 0.0807 0.4142 0.9066 C 89 Eigenvalue sigma_yy ************ C 89 Eigenvector sigma_yy -0.9322 0.3533 -0.0784 C 89 Eigenvalue sigma_zz ************ C 89 Eigenvector sigma_zz -0.3528 -0.8388 0.4146 C 89 Anisotropy: ************ ============ Atom: C 90 ============ C 90 Coordinates -2.941 2.342 4.023 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 90 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 90 Eigenvalue sigma_xx ************ C 90 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 90 Eigenvalue sigma_yy ************ C 90 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 90 Eigenvalue sigma_zz ************ C 90 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 90 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 90 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 90 Eigenvalue sigma_xx ************ C 90 Eigenvector sigma_xx -0.4605 -0.8762 0.1422 C 90 Eigenvalue sigma_yy ************ C 90 Eigenvector sigma_yy 0.6571 -0.4443 -0.6090 C 90 Eigenvalue sigma_zz ************ C 90 Eigenvector sigma_zz 0.5968 -0.1870 0.7803 C 90 Anisotropy: ************ J-coupling Paramagnetic 0.0148 0.0432 0.0503 0.0716 -0.1362 -0.1021 0.1112 -0.1647 -0.0340 C 90 Isotropic: -0.0518 10^19kg m^-2 s^-2 A^-2 C 90 Eigenvalue sigma_xx 0.0195 C 90 Eigenvector sigma_xx 0.7193 0.5855 -0.3739 C 90 Eigenvalue sigma_yy 0.0850 C 90 Eigenvector sigma_yy 0.6142 -0.2847 0.7360 C 90 Eigenvalue sigma_zz -0.2599 C 90 Eigenvector sigma_zz 0.3245 -0.7591 -0.5644 C 90 Anisotropy: -0.3121 J-coupling Diamagnetic -0.0022 -0.0185 -0.0246 -0.0240 0.0962 0.0543 -0.0345 0.0512 0.0448 C 90 Isotropic: 0.0463 10^19kg m^-2 s^-2 A^-2 C 90 Eigenvalue sigma_xx -0.0167 C 90 Eigenvector sigma_xx -0.8816 0.0530 -0.4690 C 90 Eigenvalue sigma_yy 0.0181 C 90 Eigenvector sigma_yy -0.4082 -0.5843 0.7014 C 90 Eigenvalue sigma_zz 0.1374 C 90 Eigenvector sigma_zz -0.2369 0.8098 0.5368 C 90 Anisotropy: 0.1367 J-coupling Total ************************************ ************************************ ************************************ C 90 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 90 Eigenvalue sigma_xx ************ C 90 Eigenvector sigma_xx 0.4517 0.8854 -0.1093 C 90 Eigenvalue sigma_yy ************ C 90 Eigenvector sigma_yy -0.6985 0.4272 0.5741 C 90 Eigenvalue sigma_zz ************ C 90 Eigenvector sigma_zz 0.5550 -0.1830 0.8115 C 90 Anisotropy: ************ ============ Atom: C 91 ============ C 91 Coordinates -3.072 1.302 4.880 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 91 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 91 Eigenvalue sigma_xx ************ C 91 Eigenvector sigma_xx 0.8408 0.5357 0.0784 C 91 Eigenvalue sigma_yy ************ C 91 Eigenvector sigma_yy -0.5206 0.7602 0.3888 C 91 Eigenvalue sigma_zz ************ C 91 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 91 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 91 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 91 Eigenvalue sigma_xx ************ C 91 Eigenvector sigma_xx 0.6993 0.7145 -0.0231 C 91 Eigenvalue sigma_yy ************ C 91 Eigenvector sigma_yy -0.6644 0.6614 0.3480 C 91 Eigenvalue sigma_zz ************ C 91 Eigenvector sigma_zz 0.2639 -0.2281 0.9372 C 91 Anisotropy: ************ J-coupling Paramagnetic 0.0008 0.0345 0.0462 0.0386 -0.0373 -0.0936 0.1364 -0.1274 -0.1309 C 91 Isotropic: -0.0558 10^19kg m^-2 s^-2 A^-2 C 91 Eigenvalue sigma_xx 0.0189 C 91 Eigenvector sigma_xx 0.6242 0.7601 -0.1804 C 91 Eigenvalue sigma_yy 0.0561 C 91 Eigenvector sigma_yy -0.6882 0.4258 -0.5875 C 91 Eigenvalue sigma_zz -0.2424 C 91 Eigenvector sigma_zz -0.3697 0.4908 0.7889 C 91 Anisotropy: -0.2800 J-coupling Diamagnetic 0.0043 -0.0154 -0.0343 -0.0113 0.0303 0.0295 -0.0438 0.0496 0.0948 C 91 Isotropic: 0.0431 10^19kg m^-2 s^-2 A^-2 C 91 Eigenvalue sigma_xx -0.0103 C 91 Eigenvector sigma_xx -0.9301 0.0490 -0.3641 C 91 Eigenvalue sigma_yy 0.0124 C 91 Eigenvector sigma_yy -0.1862 -0.9172 0.3522 C 91 Eigenvalue sigma_zz 0.1273 C 91 Eigenvector sigma_zz -0.3167 0.3954 0.8622 C 91 Anisotropy: 0.1262 J-coupling Total ************************************ ************************************ ************************************ C 91 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 91 Eigenvalue sigma_xx ************ C 91 Eigenvector sigma_xx 0.6288 0.7753 0.0595 C 91 Eigenvalue sigma_yy ************ C 91 Eigenvector sigma_yy -0.7391 0.5721 0.3555 C 91 Eigenvalue sigma_zz ************ C 91 Eigenvector sigma_zz 0.2416 -0.2675 0.9328 C 91 Anisotropy: ************ ============ Atom: C 92 ============ C 92 Coordinates 1.461 1.167 7.523 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 92 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 92 Eigenvalue sigma_xx ************ C 92 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 92 Eigenvalue sigma_yy ************ C 92 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 92 Eigenvalue sigma_zz ************ C 92 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 92 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 92 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 92 Eigenvalue sigma_xx ************ C 92 Eigenvector sigma_xx -0.7638 -0.4500 -0.4627 C 92 Eigenvalue sigma_yy ************ C 92 Eigenvector sigma_yy 0.6195 -0.7124 -0.3298 C 92 Eigenvalue sigma_zz ************ C 92 Eigenvector sigma_zz 0.1812 0.5385 -0.8229 C 92 Anisotropy: ************ J-coupling Paramagnetic 0.0431 -0.0101 -0.0379 -0.0027 0.0642 -0.0019 -0.0338 -0.0151 -0.0275 C 92 Isotropic: 0.0266 10^19kg m^-2 s^-2 A^-2 C 92 Eigenvalue sigma_xx -0.0436 C 92 Eigenvector sigma_xx 0.3866 0.0956 0.9173 C 92 Eigenvalue sigma_yy 0.0573 C 92 Eigenvector sigma_yy 0.8624 0.3149 -0.3963 C 92 Eigenvalue sigma_zz 0.0660 C 92 Eigenvector sigma_zz -0.3268 0.9443 0.0393 C 92 Anisotropy: 0.0592 J-coupling Diamagnetic -0.0356 0.0031 0.0317 -0.0004 -0.0465 -0.0015 0.0295 0.0059 0.0152 C 92 Isotropic: -0.0223 10^19kg m^-2 s^-2 A^-2 C 92 Eigenvalue sigma_xx 0.0296 C 92 Eigenvector sigma_xx 0.4246 0.0336 0.9048 C 92 Eigenvalue sigma_yy -0.0466 C 92 Eigenvector sigma_yy 0.0654 0.9956 -0.0677 C 92 Eigenvalue sigma_zz -0.0500 C 92 Eigenvector sigma_zz -0.9030 0.0879 0.4205 C 92 Anisotropy: -0.0415 J-coupling Total ************************************ ************************************ ************************************ C 92 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 92 Eigenvalue sigma_xx ************ C 92 Eigenvector sigma_xx 0.7518 0.5154 0.4114 C 92 Eigenvalue sigma_yy ************ C 92 Eigenvector sigma_yy 0.6503 -0.6826 -0.3334 C 92 Eigenvalue sigma_zz ************ C 92 Eigenvector sigma_zz -0.1090 -0.5181 0.8483 C 92 Anisotropy: ************ ============ Atom: C 93 ============ C 93 Coordinates 1.529 3.519 7.191 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 93 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 93 Eigenvalue sigma_xx ************ C 93 Eigenvector sigma_xx 0.8408 0.5357 0.0784 C 93 Eigenvalue sigma_yy ************ C 93 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 93 Eigenvalue sigma_zz ************ C 93 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 93 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 93 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 93 Eigenvalue sigma_xx ************ C 93 Eigenvector sigma_xx 0.9515 0.0376 -0.3052 C 93 Eigenvalue sigma_yy ************ C 93 Eigenvector sigma_yy 0.1250 -0.9541 0.2722 C 93 Eigenvalue sigma_zz ************ C 93 Eigenvector sigma_zz 0.2810 0.2972 0.9125 C 93 Anisotropy: ************ J-coupling Paramagnetic 0.0527 -0.0142 -0.0302 -0.0125 0.0379 -0.0128 -0.0246 -0.0157 0.0046 C 93 Isotropic: 0.0317 10^19kg m^-2 s^-2 A^-2 C 93 Eigenvalue sigma_xx -0.0144 C 93 Eigenvector sigma_xx 0.4127 0.3359 0.8467 C 93 Eigenvalue sigma_yy 0.0429 C 93 Eigenvector sigma_yy 0.0966 0.9081 -0.4073 C 93 Eigenvalue sigma_zz 0.0667 C 93 Eigenvector sigma_zz -0.9057 0.2499 0.3423 C 93 Anisotropy: 0.0525 J-coupling Diamagnetic -0.0495 0.0036 0.0277 0.0071 -0.0317 0.0129 0.0242 0.0055 -0.0112 C 93 Isotropic: -0.0308 10^19kg m^-2 s^-2 A^-2 C 93 Eigenvalue sigma_xx 0.0050 C 93 Eigenvector sigma_xx 0.4356 0.2787 0.8559 C 93 Eigenvalue sigma_yy -0.0348 C 93 Eigenvector sigma_yy -0.1059 0.9601 -0.2587 C 93 Eigenvalue sigma_zz -0.0626 C 93 Eigenvector sigma_zz -0.8939 0.0220 0.4477 C 93 Anisotropy: -0.0477 J-coupling Total ************************************ ************************************ ************************************ C 93 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 93 Eigenvalue sigma_xx ************ C 93 Eigenvector sigma_xx 0.6571 0.3936 -0.6429 C 93 Eigenvalue sigma_yy ************ C 93 Eigenvector sigma_yy 0.7536 -0.3219 0.5731 C 93 Eigenvalue sigma_zz ************ C 93 Eigenvector sigma_zz -0.0187 0.8611 0.5081 C 93 Anisotropy: ************ ============ Atom: C 94 ============ C 94 Coordinates 2.832 3.415 6.739 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 94 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 94 Eigenvalue sigma_xx ************ C 94 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 94 Eigenvalue sigma_yy ************ C 94 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 94 Eigenvalue sigma_zz ************ C 94 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 94 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 94 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 94 Eigenvalue sigma_xx ************ C 94 Eigenvector sigma_xx 0.9475 0.1215 -0.2958 C 94 Eigenvalue sigma_yy ************ C 94 Eigenvector sigma_yy 0.1212 -0.9924 -0.0197 C 94 Eigenvalue sigma_zz ************ C 94 Eigenvector sigma_zz 0.2960 0.0172 0.9550 C 94 Anisotropy: ************ J-coupling Paramagnetic 0.0524 -0.0166 -0.0382 -0.0088 0.0545 -0.0083 -0.0467 -0.0163 0.0290 C 94 Isotropic: 0.0453 10^19kg m^-2 s^-2 A^-2 C 94 Eigenvalue sigma_xx -0.0083 C 94 Eigenvector sigma_xx 0.5898 0.2685 0.7616 C 94 Eigenvalue sigma_yy 0.0591 C 94 Eigenvector sigma_yy -0.0836 0.9584 -0.2730 C 94 Eigenvalue sigma_zz 0.0850 C 94 Eigenvector sigma_zz -0.8032 0.0973 0.5877 C 94 Anisotropy: 0.0596 J-coupling Diamagnetic -0.0409 0.0094 0.0336 0.0062 -0.0440 0.0087 0.0270 0.0039 -0.0261 C 94 Isotropic: -0.0370 10^19kg m^-2 s^-2 A^-2 C 94 Eigenvalue sigma_xx -0.0001 C 94 Eigenvector sigma_xx 0.6090 0.2181 0.7626 C 94 Eigenvalue sigma_yy -0.0460 C 94 Eigenvector sigma_yy -0.0445 0.9693 -0.2417 C 94 Eigenvalue sigma_zz -0.0649 C 94 Eigenvector sigma_zz -0.7919 0.1132 0.6001 C 94 Anisotropy: -0.0419 J-coupling Total ************************************ ************************************ ************************************ C 94 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 94 Eigenvalue sigma_xx ************ C 94 Eigenvector sigma_xx 0.8868 0.2811 -0.3669 C 94 Eigenvalue sigma_yy ************ C 94 Eigenvector sigma_yy 0.4459 -0.7291 0.5192 C 94 Eigenvalue sigma_zz ************ C 94 Eigenvector sigma_zz 0.1215 0.6240 0.7719 C 94 Anisotropy: ************ ============ Atom: C 95 ============ C 95 Coordinates 3.435 2.195 6.668 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 95 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 95 Eigenvalue sigma_xx ************ C 95 Eigenvector sigma_xx 0.8410 0.5354 0.0783 C 95 Eigenvalue sigma_yy ************ C 95 Eigenvector sigma_yy -0.5203 0.7604 0.3888 C 95 Eigenvalue sigma_zz ************ C 95 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 95 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 95 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 95 Eigenvalue sigma_xx ************ C 95 Eigenvector sigma_xx -0.2146 -0.9455 0.2448 C 95 Eigenvalue sigma_yy ************ C 95 Eigenvector sigma_yy 0.8386 -0.3069 -0.4501 C 95 Eigenvalue sigma_zz ************ C 95 Eigenvector sigma_zz 0.5007 0.1087 0.8588 C 95 Anisotropy: ************ J-coupling Paramagnetic 0.0542 -0.0270 -0.0520 -0.0115 0.1027 0.0005 -0.0668 -0.0137 0.0470 C 95 Isotropic: 0.0680 10^19kg m^-2 s^-2 A^-2 C 95 Eigenvalue sigma_xx -0.0118 C 95 Eigenvector sigma_xx -0.6857 -0.1565 -0.7108 C 95 Eigenvalue sigma_yy 0.0982 C 95 Eigenvector sigma_yy -0.3612 -0.7748 0.5189 C 95 Eigenvalue sigma_zz 0.1174 C 95 Eigenvector sigma_zz -0.6319 0.6126 0.4748 C 95 Anisotropy: 0.0742 J-coupling Diamagnetic -0.0307 0.0114 0.0378 0.0032 -0.0598 0.0030 0.0298 0.0048 -0.0266 C 95 Isotropic: -0.0390 10^19kg m^-2 s^-2 A^-2 C 95 Eigenvalue sigma_xx 0.0062 C 95 Eigenvector sigma_xx 0.6841 0.1181 0.7198 C 95 Eigenvalue sigma_yy -0.0588 C 95 Eigenvector sigma_yy 0.3554 0.8078 -0.4703 C 95 Eigenvalue sigma_zz -0.0644 C 95 Eigenvector sigma_zz -0.6370 0.5775 0.5106 C 95 Anisotropy: -0.0381 J-coupling Total ************************************ ************************************ ************************************ C 95 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 95 Eigenvalue sigma_xx ************ C 95 Eigenvector sigma_xx -0.9418 0.3298 -0.0653 C 95 Eigenvalue sigma_yy ************ C 95 Eigenvector sigma_yy -0.2342 -0.5041 0.8313 C 95 Eigenvalue sigma_zz ************ C 95 Eigenvector sigma_zz -0.2412 -0.7982 -0.5520 C 95 Anisotropy: ************ ============ Atom: C 96 ============ C 96 Coordinates 2.758 1.056 7.055 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 96 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 96 Eigenvalue sigma_xx ************ C 96 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 96 Eigenvalue sigma_yy ************ C 96 Eigenvector sigma_yy -0.5205 0.7603 0.3888 C 96 Eigenvalue sigma_zz ************ C 96 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 96 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 96 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 96 Eigenvalue sigma_xx ************ C 96 Eigenvector sigma_xx -0.8213 -0.2977 -0.4867 C 96 Eigenvalue sigma_yy ************ C 96 Eigenvector sigma_yy -0.5328 0.7052 0.4677 C 96 Eigenvalue sigma_zz ************ C 96 Eigenvector sigma_zz 0.2040 0.6435 -0.7378 C 96 Anisotropy: ************ J-coupling Paramagnetic 0.0486 -0.0215 -0.0548 -0.0157 0.0917 0.0049 -0.0620 -0.0064 0.0083 C 96 Isotropic: 0.0495 10^19kg m^-2 s^-2 A^-2 C 96 Eigenvalue sigma_xx -0.0344 C 96 Eigenvector sigma_xx 0.5869 0.0914 0.8045 C 96 Eigenvalue sigma_yy 0.0768 C 96 Eigenvector sigma_yy 0.5583 0.6740 -0.4838 C 96 Eigenvalue sigma_zz 0.1062 C 96 Eigenvector sigma_zz -0.5864 0.7331 0.3446 C 96 Anisotropy: 0.0850 J-coupling Diamagnetic -0.0284 0.0073 0.0422 0.0000 -0.0583 -0.0020 0.0330 0.0041 -0.0065 C 96 Isotropic: -0.0311 10^19kg m^-2 s^-2 A^-2 C 96 Eigenvalue sigma_xx 0.0218 C 96 Eigenvector sigma_xx 0.6008 0.0378 0.7985 C 96 Eigenvalue sigma_yy -0.0551 C 96 Eigenvector sigma_yy 0.6457 0.5659 -0.5127 C 96 Eigenvalue sigma_zz -0.0599 C 96 Eigenvector sigma_zz -0.4712 0.8236 0.3155 C 96 Anisotropy: -0.0433 J-coupling Total ************************************ ************************************ ************************************ C 96 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 96 Eigenvalue sigma_xx ************ C 96 Eigenvector sigma_xx 0.7889 0.5422 0.2893 C 96 Eigenvalue sigma_yy ************ C 96 Eigenvector sigma_yy -0.6145 0.6988 0.3660 C 96 Eigenvalue sigma_zz ************ C 96 Eigenvector sigma_zz -0.0037 -0.4666 0.8845 C 96 Anisotropy: ************ ============ Atom: C 97 ============ C 97 Coordinates -3.241 -1.289 11.598 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 97 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 97 Eigenvalue sigma_xx ************ C 97 Eigenvector sigma_xx 0.8410 0.5353 0.0782 C 97 Eigenvalue sigma_yy ************ C 97 Eigenvector sigma_yy -0.5202 0.7604 0.3888 C 97 Eigenvalue sigma_zz ************ C 97 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 97 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 97 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 97 Eigenvalue sigma_xx ************ C 97 Eigenvector sigma_xx 0.8611 0.2329 -0.4520 C 97 Eigenvalue sigma_yy ************ C 97 Eigenvector sigma_yy -0.0695 0.9344 0.3493 C 97 Eigenvalue sigma_zz ************ C 97 Eigenvector sigma_zz 0.5037 -0.2694 0.8208 C 97 Anisotropy: ************ J-coupling Paramagnetic 0.0196 -0.0028 0.0084 0.0014 0.0750 0.0005 0.0111 0.0009 0.0293 C 97 Isotropic: 0.0413 10^19kg m^-2 s^-2 A^-2 C 97 Eigenvalue sigma_xx 0.0135 C 97 Eigenvector sigma_xx 0.8498 0.0154 -0.5270 C 97 Eigenvalue sigma_yy 0.0353 C 97 Eigenvector sigma_yy 0.5271 -0.0058 0.8498 C 97 Eigenvalue sigma_zz 0.0750 C 97 Eigenvector sigma_zz -0.0101 0.9999 0.0131 C 97 Anisotropy: 0.0506 J-coupling Diamagnetic -0.0145 -0.0006 -0.0071 0.0009 -0.0525 -0.0004 -0.0105 -0.0002 -0.0179 C 97 Isotropic: -0.0283 10^19kg m^-2 s^-2 A^-2 C 97 Eigenvalue sigma_xx -0.0072 C 97 Eigenvector sigma_xx 0.7709 0.0058 -0.6369 C 97 Eigenvalue sigma_yy -0.0251 C 97 Eigenvector sigma_yy 0.6369 -0.0056 0.7709 C 97 Eigenvalue sigma_zz -0.0525 C 97 Eigenvector sigma_zz -0.0009 1.0000 0.0080 C 97 Anisotropy: -0.0363 J-coupling Total ************************************ ************************************ ************************************ C 97 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 97 Eigenvalue sigma_xx ************ C 97 Eigenvector sigma_xx 0.0447 -0.2601 0.9646 C 97 Eigenvalue sigma_yy ************ C 97 Eigenvector sigma_yy 0.0457 0.9650 0.2581 C 97 Eigenvalue sigma_zz ************ C 97 Eigenvector sigma_zz -0.9980 0.0326 0.0550 C 97 Anisotropy: ************ ============ Atom: C 98 ============ C 98 Coordinates -4.571 1.140 10.898 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 98 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 98 Eigenvalue sigma_xx ************ C 98 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 98 Eigenvalue sigma_yy ************ C 98 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 98 Eigenvalue sigma_zz ************ C 98 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 98 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 98 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 98 Eigenvalue sigma_xx ************ C 98 Eigenvector sigma_xx -0.5242 -0.8419 -0.1285 C 98 Eigenvalue sigma_yy ************ C 98 Eigenvector sigma_yy 0.1037 -0.2128 0.9716 C 98 Eigenvalue sigma_zz ************ C 98 Eigenvector sigma_zz 0.8453 -0.4959 -0.1988 C 98 Anisotropy: ************ J-coupling Paramagnetic 0.0326 -0.0071 0.0269 -0.0025 0.0628 0.0073 0.0285 -0.0192 0.0432 C 98 Isotropic: 0.0462 10^19kg m^-2 s^-2 A^-2 C 98 Eigenvalue sigma_xx 0.0096 C 98 Eigenvector sigma_xx 0.7706 -0.0018 -0.6373 C 98 Eigenvalue sigma_yy 0.0566 C 98 Eigenvector sigma_yy -0.4011 -0.7784 -0.4829 C 98 Eigenvalue sigma_zz 0.0723 C 98 Eigenvector sigma_zz -0.4952 0.6278 -0.6005 C 98 Anisotropy: 0.0392 J-coupling Diamagnetic -0.0243 0.0034 -0.0200 0.0010 -0.0503 0.0009 -0.0247 -0.0024 -0.0117 C 98 Isotropic: -0.0287 10^19kg m^-2 s^-2 A^-2 C 98 Eigenvalue sigma_xx 0.0053 C 98 Eigenvector sigma_xx -0.6041 -0.0342 0.7962 C 98 Eigenvalue sigma_yy -0.0410 C 98 Eigenvector sigma_yy 0.7860 0.1394 0.6023 C 98 Eigenvalue sigma_zz -0.0505 C 98 Eigenvector sigma_zz -0.1316 0.9896 -0.0573 C 98 Anisotropy: -0.0327 J-coupling Total ************************************ ************************************ ************************************ C 98 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 98 Eigenvalue sigma_xx ************ C 98 Eigenvector sigma_xx 0.7744 0.6154 0.1470 C 98 Eigenvalue sigma_yy ************ C 98 Eigenvector sigma_yy -0.1317 0.3840 -0.9139 C 98 Eigenvalue sigma_zz ************ C 98 Eigenvector sigma_zz -0.6188 0.6884 0.3784 C 98 Anisotropy: ************ ============ Atom: C 99 ============ C 99 Coordinates -4.393 -0.968 8.998 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 99 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 99 Eigenvalue sigma_xx ************ C 99 Eigenvector sigma_xx 0.8389 0.5384 0.0796 C 99 Eigenvalue sigma_yy ************ C 99 Eigenvector sigma_yy -0.5235 0.7582 0.3887 C 99 Eigenvalue sigma_zz ************ C 99 Eigenvector sigma_zz 0.1489 -0.3678 0.9179 C 99 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 99 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 99 Eigenvalue sigma_xx ************ C 99 Eigenvector sigma_xx 0.8807 0.3979 -0.2570 C 99 Eigenvalue sigma_yy ************ C 99 Eigenvector sigma_yy 0.2921 -0.8833 -0.3666 C 99 Eigenvalue sigma_zz ************ C 99 Eigenvector sigma_zz -0.3729 0.2478 -0.8942 C 99 Anisotropy: ************ J-coupling Paramagnetic 0.1123 -0.0011 0.0224 -0.0002 0.1308 0.0072 0.0928 -0.0027 -0.0096 C 99 Isotropic: 0.0778 10^19kg m^-2 s^-2 A^-2 C 99 Eigenvalue sigma_xx -0.0326 C 99 Eigenvector sigma_xx -0.3695 -0.0144 0.9291 C 99 Eigenvalue sigma_yy 0.1308 C 99 Eigenvector sigma_yy -0.0566 0.9984 -0.0071 C 99 Eigenvalue sigma_zz 0.1352 C 99 Eigenvector sigma_zz -0.9275 -0.0552 -0.3697 C 99 Anisotropy: 0.0861 J-coupling Diamagnetic -0.0618 -0.0001 -0.0203 -0.0040 -0.0750 0.0076 -0.0432 -0.0028 0.0125 C 99 Isotropic: -0.0414 10^19kg m^-2 s^-2 A^-2 C 99 Eigenvalue sigma_xx 0.0243 C 99 Eigenvector sigma_xx -0.3459 0.0300 0.9378 C 99 Eigenvalue sigma_yy -0.0730 C 99 Eigenvector sigma_yy -0.8297 0.4569 -0.3207 C 99 Eigenvalue sigma_zz -0.0756 C 99 Eigenvector sigma_zz -0.4381 -0.8890 -0.1332 C 99 Anisotropy: -0.0513 J-coupling Total ************************************ ************************************ ************************************ C 99 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 99 Eigenvalue sigma_xx ************ C 99 Eigenvector sigma_xx -0.2088 0.9311 0.2992 C 99 Eigenvalue sigma_yy ************ C 99 Eigenvector sigma_yy -0.1461 -0.3322 0.9318 C 99 Eigenvalue sigma_zz ************ C 99 Eigenvector sigma_zz -0.9670 -0.1509 -0.2054 C 99 Anisotropy: ************ ============ Atom: C 100 ============ C 100 Coordinates -3.738 -1.717 8.046 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 100 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 100 Eigenvalue sigma_xx ************ C 100 Eigenvector sigma_xx 0.8409 0.5354 0.0783 C 100 Eigenvalue sigma_yy ************ C 100 Eigenvector sigma_yy -0.5203 0.7604 0.3888 C 100 Eigenvalue sigma_zz ************ C 100 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 100 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 100 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 100 Eigenvalue sigma_xx ************ C 100 Eigenvector sigma_xx 0.3161 -0.2872 0.9042 C 100 Eigenvalue sigma_yy ************ C 100 Eigenvector sigma_yy 0.9312 0.2761 -0.2379 C 100 Eigenvalue sigma_zz ************ C 100 Eigenvector sigma_zz -0.1813 0.9172 0.3547 C 100 Anisotropy: ************ J-coupling Paramagnetic 0.0601 0.0073 0.0238 -0.0018 0.0641 0.0033 0.0735 0.0041 -0.0328 C 100 Isotropic: 0.0305 10^19kg m^-2 s^-2 A^-2 C 100 Eigenvalue sigma_xx -0.0536 C 100 Eigenvector sigma_xx -0.3927 -0.0194 0.9195 C 100 Eigenvalue sigma_yy 0.0633 C 100 Eigenvector sigma_yy -0.2089 0.9755 -0.0687 C 100 Eigenvalue sigma_zz 0.0818 C 100 Eigenvector sigma_zz -0.8956 -0.2191 -0.3871 C 100 Anisotropy: 0.0770 J-coupling Diamagnetic -0.0468 0.0000 -0.0113 -0.0018 -0.0481 0.0000 -0.0317 -0.0077 0.0288 C 100 Isotropic: -0.0221 10^19kg m^-2 s^-2 A^-2 C 100 Eigenvalue sigma_xx 0.0346 C 100 Eigenvector sigma_xx -0.2545 -0.0424 0.9661 C 100 Eigenvalue sigma_yy -0.0476 C 100 Eigenvector sigma_yy -0.3501 0.9353 -0.0512 C 100 Eigenvalue sigma_zz -0.0532 C 100 Eigenvector sigma_zz -0.9015 -0.3513 -0.2529 C 100 Anisotropy: -0.0467 J-coupling Total ************************************ ************************************ ************************************ C 100 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 100 Eigenvalue sigma_xx ************ C 100 Eigenvector sigma_xx 0.0428 0.7248 0.6876 C 100 Eigenvalue sigma_yy ************ C 100 Eigenvector sigma_yy 0.1650 -0.6839 0.7107 C 100 Eigenvalue sigma_zz ************ C 100 Eigenvector sigma_zz -0.9854 -0.0831 0.1489 C 100 Anisotropy: ************ ============ Atom: C 101 ============ C 101 Coordinates -5.758 -0.918 8.955 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 101 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 101 Eigenvalue sigma_xx ************ C 101 Eigenvector sigma_xx 0.8411 0.5352 0.0781 C 101 Eigenvalue sigma_yy ************ C 101 Eigenvector sigma_yy -0.5200 0.7605 0.3888 C 101 Eigenvalue sigma_zz ************ C 101 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 101 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 101 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 101 Eigenvalue sigma_xx ************ C 101 Eigenvector sigma_xx -0.3865 -0.5468 0.7427 C 101 Eigenvalue sigma_yy ************ C 101 Eigenvector sigma_yy 0.7606 0.2665 0.5921 C 101 Eigenvalue sigma_zz ************ C 101 Eigenvector sigma_zz -0.5217 0.7937 0.3129 C 101 Anisotropy: ************ J-coupling Paramagnetic 0.1131 -0.0009 0.0376 -0.0038 0.1361 0.0065 0.1081 0.0009 -0.0145 C 101 Isotropic: 0.0782 10^19kg m^-2 s^-2 A^-2 C 101 Eigenvalue sigma_xx -0.0476 C 101 Eigenvector sigma_xx -0.4130 -0.0235 0.9104 C 101 Eigenvalue sigma_yy 0.1362 C 101 Eigenvector sigma_yy 0.0474 0.9978 0.0472 C 101 Eigenvalue sigma_zz 0.1461 C 101 Eigenvector sigma_zz -0.9095 0.0626 -0.4110 C 101 Anisotropy: 0.1019 J-coupling Diamagnetic -0.0593 0.0002 -0.0267 -0.0039 -0.0722 0.0065 -0.0538 -0.0024 0.0124 C 101 Isotropic: -0.0397 10^19kg m^-2 s^-2 A^-2 C 101 Eigenvalue sigma_xx 0.0305 C 101 Eigenvector sigma_xx -0.4095 0.0255 0.9120 C 101 Eigenvalue sigma_yy -0.0721 C 101 Eigenvector sigma_yy 0.1293 -0.9879 0.0856 C 101 Eigenvalue sigma_zz -0.0775 C 101 Eigenvector sigma_zz 0.9031 0.1529 0.4012 C 101 Anisotropy: -0.0567 J-coupling Total ************************************ ************************************ ************************************ C 101 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 101 Eigenvalue sigma_xx ************ C 101 Eigenvector sigma_xx 0.6144 -0.6937 -0.3759 C 101 Eigenvalue sigma_yy ************ C 101 Eigenvector sigma_yy -0.7888 -0.5307 -0.3100 C 101 Eigenvalue sigma_zz ************ C 101 Eigenvector sigma_zz -0.0155 -0.4870 0.8732 C 101 Anisotropy: ************ ============ Atom: C 102 ============ C 102 Coordinates -6.476 -1.605 8.018 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 102 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 102 Eigenvalue sigma_xx ************ C 102 Eigenvector sigma_xx 0.8428 0.5327 0.0770 C 102 Eigenvalue sigma_yy ************ C 102 Eigenvector sigma_yy -0.5173 0.7624 0.3888 C 102 Eigenvalue sigma_zz ************ C 102 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 102 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 102 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 102 Eigenvalue sigma_xx ************ C 102 Eigenvector sigma_xx 0.8375 0.2912 0.4624 C 102 Eigenvalue sigma_yy ************ C 102 Eigenvector sigma_yy -0.4591 -0.0840 0.8844 C 102 Eigenvalue sigma_zz ************ C 102 Eigenvector sigma_zz -0.2964 0.9530 -0.0633 C 102 Anisotropy: ************ J-coupling Paramagnetic 0.0521 -0.0074 0.0378 -0.0085 0.0764 0.0020 0.0829 0.0012 -0.0069 C 102 Isotropic: 0.0405 10^19kg m^-2 s^-2 A^-2 C 102 Eigenvalue sigma_xx -0.0448 C 102 Eigenvector sigma_xx -0.5307 -0.0458 0.8463 C 102 Eigenvalue sigma_yy 0.0743 C 102 Eigenvector sigma_yy 0.2810 0.9325 0.2267 C 102 Eigenvalue sigma_zz 0.0921 C 102 Eigenvector sigma_zz -0.7996 0.3581 -0.4820 C 102 Anisotropy: 0.0773 J-coupling Diamagnetic -0.0375 0.0022 -0.0372 -0.0013 -0.0552 0.0012 -0.0460 -0.0036 0.0073 C 102 Isotropic: -0.0285 10^19kg m^-2 s^-2 A^-2 C 102 Eigenvalue sigma_xx 0.0321 C 102 Eigenvector sigma_xx -0.5127 -0.0139 0.8584 C 102 Eigenvalue sigma_yy -0.0552 C 102 Eigenvector sigma_yy -0.0356 0.9994 -0.0050 C 102 Eigenvalue sigma_zz -0.0624 C 102 Eigenvector sigma_zz -0.8578 -0.0332 -0.5129 C 102 Anisotropy: -0.0508 J-coupling Total ************************************ ************************************ ************************************ C 102 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 102 Eigenvalue sigma_xx ************ C 102 Eigenvector sigma_xx 0.8284 0.5304 0.1802 C 102 Eigenvalue sigma_yy ************ C 102 Eigenvector sigma_yy -0.5557 0.7376 0.3836 C 102 Eigenvalue sigma_zz ************ C 102 Eigenvector sigma_zz 0.0705 -0.4179 0.9057 C 102 Anisotropy: ************ ============ Atom: C 103 ============ C 103 Coordinates -5.827 -2.355 7.073 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 103 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 103 Eigenvalue sigma_xx ************ C 103 Eigenvector sigma_xx 0.8417 0.5344 0.0778 C 103 Eigenvalue sigma_yy ************ C 103 Eigenvector sigma_yy -0.5192 0.7611 0.3888 C 103 Eigenvalue sigma_zz ************ C 103 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 103 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 103 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 103 Eigenvalue sigma_xx ************ C 103 Eigenvector sigma_xx -0.8636 -0.2996 -0.4054 C 103 Eigenvalue sigma_yy ************ C 103 Eigenvector sigma_yy -0.4892 0.6924 0.5304 C 103 Eigenvalue sigma_zz ************ C 103 Eigenvector sigma_zz 0.1218 0.6564 -0.7445 C 103 Anisotropy: ************ J-coupling Paramagnetic 0.0312 -0.0068 0.0412 -0.0082 0.0610 0.0092 0.0894 0.0062 -0.0038 C 103 Isotropic: 0.0294 10^19kg m^-2 s^-2 A^-2 C 103 Eigenvalue sigma_xx -0.0549 C 103 Eigenvector sigma_xx -0.6068 -0.0921 0.7895 C 103 Eigenvalue sigma_yy 0.0619 C 103 Eigenvector sigma_yy -0.0046 0.9936 0.1125 C 103 Eigenvalue sigma_zz 0.0814 C 103 Eigenvector sigma_zz -0.7948 0.0646 -0.6034 C 103 Anisotropy: 0.0779 J-coupling Diamagnetic -0.0266 0.0056 -0.0392 0.0045 -0.0373 -0.0082 -0.0435 -0.0076 0.0102 C 103 Isotropic: -0.0179 10^19kg m^-2 s^-2 A^-2 C 103 Eigenvalue sigma_xx 0.0382 C 103 Eigenvector sigma_xx -0.5407 -0.1229 0.8322 C 103 Eigenvalue sigma_yy -0.0385 C 103 Eigenvector sigma_yy -0.0698 0.9924 0.1012 C 103 Eigenvalue sigma_zz -0.0535 C 103 Eigenvector sigma_zz -0.8383 -0.0034 -0.5451 C 103 Anisotropy: -0.0534 J-coupling Total ************************************ ************************************ ************************************ C 103 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 103 Eigenvalue sigma_xx ************ C 103 Eigenvector sigma_xx -0.8814 -0.3231 -0.3445 C 103 Eigenvalue sigma_yy ************ C 103 Eigenvector sigma_yy 0.4590 -0.7579 -0.4635 C 103 Eigenvalue sigma_zz ************ C 103 Eigenvector sigma_zz 0.1113 0.5667 -0.8164 C 103 Anisotropy: ************ ============ Atom: C 104 ============ C 104 Coordinates -4.471 -2.408 7.091 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 104 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 104 Eigenvalue sigma_xx ************ C 104 Eigenvector sigma_xx 0.8421 0.5337 0.0775 C 104 Eigenvalue sigma_yy ************ C 104 Eigenvector sigma_yy -0.5185 0.7616 0.3888 C 104 Eigenvalue sigma_zz ************ C 104 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 C 104 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 104 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 104 Eigenvalue sigma_xx ************ C 104 Eigenvector sigma_xx 0.4387 0.4210 -0.7939 C 104 Eigenvalue sigma_yy ************ C 104 Eigenvector sigma_yy -0.8763 0.0050 -0.4817 C 104 Eigenvalue sigma_zz ************ C 104 Eigenvector sigma_zz -0.1988 0.9071 0.3711 C 104 Anisotropy: ************ J-coupling Paramagnetic 0.0369 -0.0008 0.0309 -0.0133 0.0468 0.0156 0.0911 0.0098 -0.0312 C 104 Isotropic: 0.0175 10^19kg m^-2 s^-2 A^-2 C 104 Eigenvalue sigma_xx 0.0486 C 104 Eigenvector sigma_xx -0.0751 0.9921 0.1004 C 104 Eigenvalue sigma_yy -0.0688 C 104 Eigenvector sigma_yy -0.5022 -0.1246 0.8557 C 104 Eigenvalue sigma_zz 0.0727 C 104 Eigenvector sigma_zz -0.8615 -0.0138 -0.5076 C 104 Anisotropy: 0.0828 J-coupling Diamagnetic -0.0324 0.0037 -0.0251 0.0043 -0.0268 -0.0118 -0.0384 -0.0122 0.0298 C 104 Isotropic: -0.0098 10^19kg m^-2 s^-2 A^-2 C 104 Eigenvalue sigma_xx -0.0289 C 104 Eigenvector sigma_xx -0.1178 0.9836 0.1368 C 104 Eigenvalue sigma_yy 0.0454 C 104 Eigenvector sigma_yy -0.3799 -0.1719 0.9089 C 104 Eigenvalue sigma_zz -0.0458 C 104 Eigenvector sigma_zz -0.9175 -0.0551 -0.3939 C 104 Anisotropy: -0.0540 J-coupling Total ************************************ ************************************ ************************************ C 104 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 104 Eigenvalue sigma_xx ************ C 104 Eigenvector sigma_xx 0.0058 -0.2301 0.9732 C 104 Eigenvalue sigma_yy ************ C 104 Eigenvector sigma_yy -0.1034 0.9678 0.2294 C 104 Eigenvalue sigma_zz ************ C 104 Eigenvector sigma_zz -0.9946 -0.1020 -0.0182 C 104 Anisotropy: ************ ============ Atom: C 105 ============ C 105 Coordinates -4.730 2.318 10.186 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 105 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 105 Eigenvalue sigma_xx ************ C 105 Eigenvector sigma_xx 0.8407 0.5358 0.0784 C 105 Eigenvalue sigma_yy ************ C 105 Eigenvector sigma_yy -0.5207 0.7601 0.3888 C 105 Eigenvalue sigma_zz ************ C 105 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 105 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 105 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 105 Eigenvalue sigma_xx ************ C 105 Eigenvector sigma_xx 0.8389 0.5427 0.0418 C 105 Eigenvalue sigma_yy ************ C 105 Eigenvector sigma_yy -0.5259 0.7885 0.3189 C 105 Eigenvalue sigma_zz ************ C 105 Eigenvector sigma_zz 0.1401 -0.2895 0.9469 C 105 Anisotropy: ************ J-coupling Paramagnetic 0.0454 -0.0049 0.0277 -0.0019 0.0615 0.0042 0.0434 0.0037 0.0142 C 105 Isotropic: 0.0403 10^19kg m^-2 s^-2 A^-2 C 105 Eigenvalue sigma_xx -0.0095 C 105 Eigenvector sigma_xx -0.5461 -0.0727 0.8345 C 105 Eigenvalue sigma_yy 0.0618 C 105 Eigenvector sigma_yy 0.0431 0.9925 0.1147 C 105 Eigenvalue sigma_zz 0.0687 C 105 Eigenvector sigma_zz -0.8366 0.0986 -0.5389 C 105 Anisotropy: 0.0425 J-coupling Diamagnetic -0.0392 0.0028 -0.0200 0.0041 -0.0503 -0.0015 -0.0294 -0.0020 -0.0113 C 105 Isotropic: -0.0336 10^19kg m^-2 s^-2 A^-2 C 105 Eigenvalue sigma_xx 0.0033 C 105 Eigenvector sigma_xx -0.5051 -0.0600 0.8610 C 105 Eigenvalue sigma_yy -0.0494 C 105 Eigenvector sigma_yy 0.3547 0.8950 0.2705 C 105 Eigenvalue sigma_zz -0.0547 C 105 Eigenvector sigma_zz -0.7868 0.4420 -0.4307 C 105 Anisotropy: -0.0316 J-coupling Total ************************************ ************************************ ************************************ C 105 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 105 Eigenvalue sigma_xx ************ C 105 Eigenvector sigma_xx 0.1075 -0.4360 0.8935 C 105 Eigenvalue sigma_yy ************ C 105 Eigenvector sigma_yy 0.8538 0.5010 0.1417 C 105 Eigenvalue sigma_zz ************ C 105 Eigenvector sigma_zz -0.5094 0.7476 0.4261 C 105 Anisotropy: ************ ============ Atom: C 106 ============ C 106 Coordinates -5.338 0.946 12.028 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 106 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 106 Eigenvalue sigma_xx ************ C 106 Eigenvector sigma_xx 0.8411 0.5353 0.0782 C 106 Eigenvalue sigma_yy ************ C 106 Eigenvector sigma_yy -0.5201 0.7605 0.3888 C 106 Eigenvalue sigma_zz ************ C 106 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 106 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 106 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 106 Eigenvalue sigma_xx ************ C 106 Eigenvector sigma_xx -0.3605 -0.6462 0.6727 C 106 Eigenvalue sigma_yy ************ C 106 Eigenvector sigma_yy 0.6714 0.3208 0.6680 C 106 Eigenvalue sigma_zz ************ C 106 Eigenvector sigma_zz 0.6475 -0.6925 -0.3182 C 106 Anisotropy: ************ J-coupling Paramagnetic 0.0145 -0.0172 0.0408 -0.0013 0.0542 0.0079 0.0319 0.0040 0.0193 C 106 Isotropic: 0.0294 10^19kg m^-2 s^-2 A^-2 C 106 Eigenvalue sigma_xx -0.0211 C 106 Eigenvector sigma_xx 0.7251 0.1422 -0.6738 C 106 Eigenvalue sigma_yy 0.0523 C 106 Eigenvector sigma_yy 0.5454 0.4789 0.6879 C 106 Eigenvalue sigma_zz 0.0569 C 106 Eigenvector sigma_zz -0.4205 0.8663 -0.2697 C 106 Anisotropy: 0.0413 J-coupling Diamagnetic -0.0045 0.0062 -0.0244 0.0006 -0.0389 0.0009 -0.0235 -0.0037 -0.0139 C 106 Isotropic: -0.0191 10^19kg m^-2 s^-2 A^-2 C 106 Eigenvalue sigma_xx 0.0155 C 106 Eigenvector sigma_xx -0.7715 -0.0647 0.6329 C 106 Eigenvalue sigma_yy -0.0333 C 106 Eigenvector sigma_yy 0.6143 0.1827 0.7676 C 106 Eigenvalue sigma_zz -0.0394 C 106 Eigenvector sigma_zz 0.1653 -0.9810 0.1012 C 106 Anisotropy: -0.0304 J-coupling Total ************************************ ************************************ ************************************ C 106 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 106 Eigenvalue sigma_xx ************ C 106 Eigenvector sigma_xx 0.8727 0.4833 0.0700 C 106 Eigenvalue sigma_yy ************ C 106 Eigenvector sigma_yy -0.4684 0.7878 0.4001 C 106 Eigenvalue sigma_zz ************ C 106 Eigenvector sigma_zz 0.1382 -0.3819 0.9138 C 106 Anisotropy: ************ ============ Atom: C 107 ============ C 107 Coordinates -6.263 1.887 12.426 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 107 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 107 Eigenvalue sigma_xx ************ C 107 Eigenvector sigma_xx 0.8405 0.5362 0.0786 C 107 Eigenvalue sigma_yy ************ C 107 Eigenvector sigma_yy -0.5211 0.7598 0.3888 C 107 Eigenvalue sigma_zz ************ C 107 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 107 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 107 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 107 Eigenvalue sigma_xx ************ C 107 Eigenvector sigma_xx -0.1805 0.2549 0.9500 C 107 Eigenvalue sigma_yy ************ C 107 Eigenvector sigma_yy 0.9589 -0.1696 0.2277 C 107 Eigenvalue sigma_zz ************ C 107 Eigenvector sigma_zz 0.2191 0.9520 -0.2138 C 107 Anisotropy: ************ J-coupling Paramagnetic 0.0181 -0.0267 0.0523 -0.0090 0.0403 0.0126 0.0330 0.0252 0.0040 C 107 Isotropic: 0.0208 10^19kg m^-2 s^-2 A^-2 C 107 Eigenvalue sigma_xx -0.0405 C 107 Eigenvector sigma_xx -0.6192 -0.3057 0.7233 C 107 Eigenvalue sigma_yy 0.0484 C 107 Eigenvector sigma_yy -0.0288 0.9293 0.3681 C 107 Eigenvalue sigma_zz 0.0546 C 107 Eigenvector sigma_zz -0.7847 0.2071 -0.5842 C 107 Anisotropy: 0.0507 J-coupling Diamagnetic -0.0043 0.0093 -0.0267 0.0084 -0.0235 -0.0052 -0.0274 -0.0069 -0.0118 C 107 Isotropic: -0.0132 10^19kg m^-2 s^-2 A^-2 C 107 Eigenvalue sigma_xx 0.0217 C 107 Eigenvector sigma_xx 0.7374 0.2296 -0.6353 C 107 Eigenvalue sigma_yy -0.0258 C 107 Eigenvector sigma_yy -0.0874 0.9650 0.2473 C 107 Eigenvalue sigma_zz -0.0355 C 107 Eigenvector sigma_zz 0.6698 -0.1269 0.7316 C 107 Anisotropy: -0.0334 J-coupling Total ************************************ ************************************ ************************************ C 107 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 107 Eigenvalue sigma_xx ************ C 107 Eigenvector sigma_xx 0.4475 0.6672 0.5955 C 107 Eigenvalue sigma_yy ************ C 107 Eigenvector sigma_yy -0.8904 0.3945 0.2270 C 107 Eigenvalue sigma_zz ************ C 107 Eigenvector sigma_zz -0.0835 -0.6318 0.7706 C 107 Anisotropy: ************ ============ Atom: C 108 ============ C 108 Coordinates -6.420 3.042 11.673 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 108 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 108 Eigenvalue sigma_xx ************ C 108 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 108 Eigenvalue sigma_yy ************ C 108 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 108 Eigenvalue sigma_zz ************ C 108 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 108 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 108 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 108 Eigenvalue sigma_xx ************ C 108 Eigenvector sigma_xx 0.7956 0.5835 -0.1627 C 108 Eigenvalue sigma_yy ************ C 108 Eigenvector sigma_yy -0.5440 0.8064 0.2319 C 108 Eigenvalue sigma_zz ************ C 108 Eigenvector sigma_zz 0.2665 -0.0960 0.9590 C 108 Anisotropy: ************ J-coupling Paramagnetic 0.0410 -0.0165 0.0452 -0.0082 0.0389 0.0121 0.0360 0.0047 0.0285 C 108 Isotropic: 0.0361 10^19kg m^-2 s^-2 A^-2 C 108 Eigenvalue sigma_xx -0.0105 C 108 Eigenvector sigma_xx -0.6346 -0.2808 0.7200 C 108 Eigenvalue sigma_yy 0.0427 C 108 Eigenvector sigma_yy -0.0980 0.9534 0.2855 C 108 Eigenvalue sigma_zz 0.0762 C 108 Eigenvector sigma_zz -0.7666 0.1106 -0.6325 C 108 Anisotropy: 0.0602 J-coupling Diamagnetic -0.0273 0.0046 -0.0238 0.0103 -0.0255 -0.0077 -0.0295 -0.0070 -0.0161 C 108 Isotropic: -0.0230 10^19kg m^-2 s^-2 A^-2 C 108 Eigenvalue sigma_xx 0.0087 C 108 Eigenvector sigma_xx -0.6076 -0.2912 0.7389 C 108 Eigenvalue sigma_yy -0.0286 C 108 Eigenvector sigma_yy -0.1423 0.9552 0.2594 C 108 Eigenvalue sigma_zz -0.0490 C 108 Eigenvector sigma_zz -0.7814 0.0524 -0.6218 C 108 Anisotropy: -0.0390 J-coupling Total ************************************ ************************************ ************************************ C 108 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 108 Eigenvalue sigma_xx ************ C 108 Eigenvector sigma_xx 0.8226 0.5674 0.0362 C 108 Eigenvalue sigma_yy ************ C 108 Eigenvector sigma_yy -0.5381 0.7565 0.3718 C 108 Eigenvalue sigma_zz ************ C 108 Eigenvector sigma_zz 0.1835 -0.3253 0.9276 C 108 Anisotropy: ************ ============ Atom: C 109 ============ C 109 Coordinates -5.653 3.269 10.575 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 109 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 109 Eigenvalue sigma_xx ************ C 109 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 109 Eigenvalue sigma_yy ************ C 109 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 109 Eigenvalue sigma_zz ************ C 109 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 109 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 109 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 109 Eigenvalue sigma_xx ************ C 109 Eigenvector sigma_xx 0.8681 0.4922 -0.0641 C 109 Eigenvalue sigma_yy ************ C 109 Eigenvector sigma_yy -0.3729 0.5616 -0.7386 C 109 Eigenvalue sigma_zz ************ C 109 Eigenvector sigma_zz -0.3275 0.6651 0.6711 C 109 Anisotropy: ************ J-coupling Paramagnetic 0.0507 -0.0083 0.0354 -0.0034 0.0554 0.0060 0.0433 0.0088 0.0213 C 109 Isotropic: 0.0425 10^19kg m^-2 s^-2 A^-2 C 109 Eigenvalue sigma_xx -0.0074 C 109 Eigenvector sigma_xx -0.5646 -0.1478 0.8120 C 109 Eigenvalue sigma_yy 0.0568 C 109 Eigenvector sigma_yy -0.0625 0.9887 0.1366 C 109 Eigenvalue sigma_zz 0.0780 C 109 Eigenvector sigma_zz -0.8230 0.0264 -0.5675 C 109 Anisotropy: 0.0534 J-coupling Diamagnetic -0.0415 0.0026 -0.0221 0.0069 -0.0420 -0.0049 -0.0317 -0.0047 -0.0170 C 109 Isotropic: -0.0335 10^19kg m^-2 s^-2 A^-2 C 109 Eigenvalue sigma_xx 0.0014 C 109 Eigenvector sigma_xx -0.5378 -0.1496 0.8297 C 109 Eigenvalue sigma_yy -0.0429 C 109 Eigenvector sigma_yy -0.0078 0.9850 0.1726 C 109 Eigenvalue sigma_zz -0.0589 C 109 Eigenvector sigma_zz -0.8430 0.0864 -0.5309 C 109 Anisotropy: -0.0382 J-coupling Total ************************************ ************************************ ************************************ C 109 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 109 Eigenvalue sigma_xx ************ C 109 Eigenvector sigma_xx 0.8712 0.4873 -0.0588 C 109 Eigenvalue sigma_yy ************ C 109 Eigenvector sigma_yy -0.4220 0.6823 -0.5970 C 109 Eigenvalue sigma_zz ************ C 109 Eigenvector sigma_zz -0.2508 0.5449 0.8001 C 109 Anisotropy: ************ ============ Atom: C 110 ============ C 110 Coordinates -2.296 -1.035 12.558 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 110 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 110 Eigenvalue sigma_xx ************ C 110 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 110 Eigenvalue sigma_yy ************ C 110 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 110 Eigenvalue sigma_zz ************ C 110 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 110 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 110 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 110 Eigenvalue sigma_xx ************ C 110 Eigenvector sigma_xx 0.3146 0.9182 0.2407 C 110 Eigenvalue sigma_yy ************ C 110 Eigenvector sigma_yy -0.0755 -0.2286 0.9706 C 110 Eigenvalue sigma_zz ************ C 110 Eigenvector sigma_zz -0.9462 0.3235 0.0026 C 110 Anisotropy: ************ J-coupling Paramagnetic 0.0028 0.0010 -0.0081 0.0015 0.0855 0.0027 -0.0182 0.0017 0.0527 C 110 Isotropic: 0.0470 10^19kg m^-2 s^-2 A^-2 C 110 Eigenvalue sigma_xx -0.0005 C 110 Eigenvector sigma_xx -0.9703 0.0203 -0.2409 C 110 Eigenvalue sigma_yy 0.0558 C 110 Eigenvector sigma_yy -0.2418 -0.0620 0.9684 C 110 Eigenvalue sigma_zz 0.0857 C 110 Eigenvector sigma_zz -0.0048 -0.9979 -0.0651 C 110 Anisotropy: 0.0580 J-coupling Diamagnetic 0.0004 -0.0010 0.0013 0.0031 -0.0547 -0.0013 0.0087 -0.0002 -0.0333 C 110 Isotropic: -0.0292 10^19kg m^-2 s^-2 A^-2 C 110 Eigenvalue sigma_xx 0.0012 C 110 Eigenvector sigma_xx 0.9896 0.0159 0.1430 C 110 Eigenvalue sigma_yy -0.0339 C 110 Eigenvector sigma_yy -0.1422 -0.0431 0.9889 C 110 Eigenvalue sigma_zz -0.0548 C 110 Eigenvector sigma_zz -0.0219 0.9989 0.0404 C 110 Anisotropy: -0.0384 J-coupling Total ************************************ ************************************ ************************************ C 110 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 110 Eigenvalue sigma_xx ************ C 110 Eigenvector sigma_xx -0.1419 0.1962 -0.9702 C 110 Eigenvalue sigma_yy ************ C 110 Eigenvector sigma_yy 0.3773 0.9169 0.1302 C 110 Eigenvalue sigma_zz ************ C 110 Eigenvector sigma_zz -0.9152 0.3476 0.2041 C 110 Anisotropy: ************ ============ Atom: C 111 ============ C 111 Coordinates -4.039 -2.401 11.735 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 111 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 111 Eigenvalue sigma_xx ************ C 111 Eigenvector sigma_xx 0.8407 0.5358 0.0784 C 111 Eigenvalue sigma_yy ************ C 111 Eigenvector sigma_yy -0.5207 0.7601 0.3888 C 111 Eigenvalue sigma_zz ************ C 111 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 111 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 111 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 111 Eigenvalue sigma_xx ************ C 111 Eigenvector sigma_xx 0.9483 0.3032 0.0942 C 111 Eigenvalue sigma_yy ************ C 111 Eigenvector sigma_yy 0.3148 -0.8597 -0.4023 C 111 Eigenvalue sigma_zz ************ C 111 Eigenvector sigma_zz -0.0410 0.4111 -0.9107 C 111 Anisotropy: ************ J-coupling Paramagnetic 0.0211 -0.0032 0.0198 0.0067 0.0653 -0.0017 0.0242 0.0017 0.0289 C 111 Isotropic: 0.0385 10^19kg m^-2 s^-2 A^-2 C 111 Eigenvalue sigma_xx 0.0027 C 111 Eigenvector sigma_xx -0.7665 0.0216 0.6418 C 111 Eigenvalue sigma_yy 0.0473 C 111 Eigenvector sigma_yy 0.6397 -0.0624 0.7661 C 111 Eigenvalue sigma_zz 0.0654 C 111 Eigenvector sigma_zz -0.0566 -0.9978 -0.0340 C 111 Anisotropy: 0.0404 J-coupling Diamagnetic -0.0150 -0.0013 -0.0123 -0.0039 -0.0457 0.0021 -0.0184 0.0010 -0.0164 C 111 Isotropic: -0.0257 10^19kg m^-2 s^-2 A^-2 C 111 Eigenvalue sigma_xx -0.0002 C 111 Eigenvector sigma_xx -0.7231 0.0651 0.6876 C 111 Eigenvalue sigma_yy -0.0310 C 111 Eigenvector sigma_yy 0.6863 -0.0446 0.7260 C 111 Eigenvalue sigma_zz -0.0459 C 111 Eigenvector sigma_zz -0.0779 -0.9969 0.0124 C 111 Anisotropy: -0.0304 J-coupling Total ************************************ ************************************ ************************************ C 111 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 111 Eigenvalue sigma_xx ************ C 111 Eigenvector sigma_xx -0.2461 0.8775 0.4117 C 111 Eigenvalue sigma_yy ************ C 111 Eigenvector sigma_yy 0.4186 -0.2868 0.8617 C 111 Eigenvalue sigma_zz ************ C 111 Eigenvector sigma_zz -0.8742 -0.3844 0.2967 C 111 Anisotropy: ************ ============ Atom: C 112 ============ C 112 Coordinates -3.900 -3.230 12.851 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 112 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 112 Eigenvalue sigma_xx ************ C 112 Eigenvector sigma_xx 0.8427 0.5328 0.0771 C 112 Eigenvalue sigma_yy ************ C 112 Eigenvector sigma_yy -0.5175 0.7622 0.3888 C 112 Eigenvalue sigma_zz ************ C 112 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 112 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 112 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 112 Eigenvalue sigma_xx ************ C 112 Eigenvector sigma_xx 0.8889 -0.0424 0.4562 C 112 Eigenvalue sigma_yy ************ C 112 Eigenvector sigma_yy 0.1960 -0.8648 -0.4622 C 112 Eigenvalue sigma_zz ************ C 112 Eigenvector sigma_zz 0.4142 0.5003 -0.7604 C 112 Anisotropy: ************ J-coupling Paramagnetic 0.0077 -0.0026 0.0160 0.0111 0.0590 -0.0062 0.0103 0.0002 0.0477 C 112 Isotropic: 0.0381 10^19kg m^-2 s^-2 A^-2 C 112 Eigenvalue sigma_xx 0.0034 C 112 Eigenvector sigma_xx -0.9533 0.0883 0.2887 C 112 Eigenvalue sigma_yy 0.0513 C 112 Eigenvector sigma_yy 0.3009 0.1982 0.9328 C 112 Eigenvalue sigma_zz 0.0597 C 112 Eigenvector sigma_zz -0.0251 -0.9762 0.2155 C 112 Anisotropy: 0.0324 J-coupling Diamagnetic -0.0031 -0.0017 -0.0102 -0.0082 -0.0403 0.0047 -0.0083 0.0021 -0.0319 C 112 Isotropic: -0.0251 10^19kg m^-2 s^-2 A^-2 C 112 Eigenvalue sigma_xx 0.0004 C 112 Eigenvector sigma_xx -0.9483 0.1387 0.2854 C 112 Eigenvalue sigma_yy -0.0341 C 112 Eigenvector sigma_yy 0.3125 0.2528 0.9156 C 112 Eigenvalue sigma_zz -0.0416 C 112 Eigenvector sigma_zz -0.0548 -0.9575 0.2831 C 112 Anisotropy: -0.0247 J-coupling Total ************************************ ************************************ ************************************ C 112 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 112 Eigenvalue sigma_xx ************ C 112 Eigenvector sigma_xx 0.1857 0.9650 0.1852 C 112 Eigenvalue sigma_yy ************ C 112 Eigenvector sigma_yy -0.2833 0.2331 -0.9303 C 112 Eigenvalue sigma_zz ************ C 112 Eigenvector sigma_zz -0.9409 0.1203 0.3166 C 112 Anisotropy: ************ ============ Atom: C 113 ============ C 113 Coordinates -2.979 -2.942 13.811 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 113 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 113 Eigenvalue sigma_xx ************ C 113 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 113 Eigenvalue sigma_yy ************ C 113 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 113 Eigenvalue sigma_zz ************ C 113 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 113 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 113 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 113 Eigenvalue sigma_xx ************ C 113 Eigenvector sigma_xx 0.4969 -0.4920 0.7149 C 113 Eigenvalue sigma_yy ************ C 113 Eigenvector sigma_yy 0.8621 0.1849 -0.4719 C 113 Eigenvalue sigma_zz ************ C 113 Eigenvector sigma_zz -0.0999 -0.8508 -0.5160 C 113 Anisotropy: ************ J-coupling Paramagnetic -0.0098 -0.0010 0.0023 0.0051 0.0714 -0.0040 -0.0116 -0.0002 0.0751 C 113 Isotropic: 0.0456 10^19kg m^-2 s^-2 A^-2 C 113 Eigenvalue sigma_xx -0.0101 C 113 Eigenvector sigma_xx -0.9983 0.0234 -0.0539 C 113 Eigenvalue sigma_yy 0.0705 C 113 Eigenvector sigma_yy 0.0007 -0.9127 -0.4087 C 113 Eigenvalue sigma_zz 0.0764 C 113 Eigenvector sigma_zz 0.0587 0.4080 -0.9111 C 113 Anisotropy: 0.0462 J-coupling Diamagnetic 0.0110 -0.0007 -0.0032 -0.0052 -0.0473 0.0030 0.0100 0.0018 -0.0474 C 113 Isotropic: -0.0279 10^19kg m^-2 s^-2 A^-2 C 113 Eigenvalue sigma_xx 0.0113 C 113 Eigenvector sigma_xx -0.9973 0.0475 -0.0564 C 113 Eigenvalue sigma_yy -0.0450 C 113 Eigenvector sigma_yy -0.0051 0.7181 0.6959 C 113 Eigenvalue sigma_zz -0.0501 C 113 Eigenvector sigma_zz -0.0736 -0.6943 0.7159 C 113 Anisotropy: -0.0332 J-coupling Total ************************************ ************************************ ************************************ C 113 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 113 Eigenvalue sigma_xx ************ C 113 Eigenvector sigma_xx 0.5709 -0.4510 0.6861 C 113 Eigenvalue sigma_yy ************ C 113 Eigenvector sigma_yy 0.8172 0.2313 -0.5279 C 113 Eigenvalue sigma_zz ************ C 113 Eigenvector sigma_zz -0.0794 -0.8620 -0.5006 C 113 Anisotropy: ************ ============ Atom: C 114 ============ C 114 Coordinates -2.166 -1.867 13.671 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 114 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 114 Eigenvalue sigma_xx ************ C 114 Eigenvector sigma_xx 0.8417 0.5343 0.0777 C 114 Eigenvalue sigma_yy ************ C 114 Eigenvector sigma_yy -0.5191 0.7612 0.3888 C 114 Eigenvalue sigma_zz ************ C 114 Eigenvector sigma_zz 0.1485 -0.3676 0.9180 C 114 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 114 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 114 Eigenvalue sigma_xx ************ C 114 Eigenvector sigma_xx -0.0246 -0.2401 0.9704 C 114 Eigenvalue sigma_yy ************ C 114 Eigenvector sigma_yy -0.9825 0.1852 0.0209 C 114 Eigenvalue sigma_zz ************ C 114 Eigenvector sigma_zz -0.1847 -0.9529 -0.2405 C 114 Anisotropy: ************ J-coupling Paramagnetic -0.0144 0.0017 -0.0112 0.0005 0.0828 0.0016 -0.0235 0.0023 0.0739 C 114 Isotropic: 0.0474 10^19kg m^-2 s^-2 A^-2 C 114 Eigenvalue sigma_xx -0.0177 C 114 Eigenvector sigma_xx 0.9824 -0.0144 0.1861 C 114 Eigenvalue sigma_yy 0.0767 C 114 Eigenvector sigma_yy -0.1830 -0.2716 0.9448 C 114 Eigenvalue sigma_zz 0.0833 C 114 Eigenvector sigma_zz -0.0369 0.9623 0.2695 C 114 Anisotropy: 0.0537 J-coupling Diamagnetic 0.0145 -0.0002 0.0034 0.0009 -0.0562 0.0004 0.0186 0.0013 -0.0481 C 114 Isotropic: -0.0299 10^19kg m^-2 s^-2 A^-2 C 114 Eigenvalue sigma_xx 0.0164 C 114 Eigenvector sigma_xx 0.9858 0.0068 0.1681 C 114 Eigenvalue sigma_yy -0.0498 C 114 Eigenvector sigma_yy -0.1676 0.1215 0.9783 C 114 Eigenvalue sigma_zz -0.0563 C 114 Eigenvector sigma_zz 0.0138 0.9926 -0.1209 C 114 Anisotropy: -0.0395 J-coupling Total ************************************ ************************************ ************************************ C 114 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 114 Eigenvalue sigma_xx ************ C 114 Eigenvector sigma_xx 0.2155 0.2604 0.9411 C 114 Eigenvalue sigma_yy ************ C 114 Eigenvector sigma_yy 0.1881 0.9347 -0.3017 C 114 Eigenvalue sigma_zz ************ C 114 Eigenvector sigma_zz -0.9582 0.2420 0.1524 C 114 Anisotropy: ************ ============ Atom: C 115 ============ C 115 Coordinates 5.199 -6.415 -0.054 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 115 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 115 Eigenvalue sigma_xx ************ C 115 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 115 Eigenvalue sigma_yy ************ C 115 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 115 Eigenvalue sigma_zz ************ C 115 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 115 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 115 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 115 Eigenvalue sigma_xx ************ C 115 Eigenvector sigma_xx 0.6928 0.2833 0.6632 C 115 Eigenvalue sigma_yy ************ C 115 Eigenvector sigma_yy -0.3620 -0.6588 0.6595 C 115 Eigenvalue sigma_zz ************ C 115 Eigenvector sigma_zz -0.6238 0.6970 0.3538 C 115 Anisotropy: ************ J-coupling Paramagnetic 0.0356 -0.0125 0.0195 0.0020 0.0180 0.0091 -0.0036 -0.0033 0.1369 C 115 Isotropic: 0.0635 10^19kg m^-2 s^-2 A^-2 C 115 Eigenvalue sigma_xx 0.0163 C 115 Eigenvector sigma_xx -0.2776 -0.9598 0.0415 C 115 Eigenvalue sigma_yy 0.0366 C 115 Eigenvector sigma_yy 0.9576 -0.2799 -0.0675 C 115 Eigenvalue sigma_zz 0.1376 C 115 Eigenvector sigma_zz 0.0764 0.0210 0.9969 C 115 Anisotropy: 0.1111 J-coupling Diamagnetic -0.0148 0.0066 -0.0064 -0.0008 -0.0222 -0.0001 0.0019 -0.0014 -0.0873 C 115 Isotropic: -0.0414 10^19kg m^-2 s^-2 A^-2 C 115 Eigenvalue sigma_xx -0.0137 C 115 Eigenvector sigma_xx 0.9438 0.3290 -0.0323 C 115 Eigenvalue sigma_yy -0.0232 C 115 Eigenvector sigma_yy 0.3291 -0.9443 -0.0001 C 115 Eigenvalue sigma_zz -0.0874 C 115 Eigenvector sigma_zz 0.0305 0.0106 0.9995 C 115 Anisotropy: -0.0689 J-coupling Total ************************************ ************************************ ************************************ C 115 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 115 Eigenvalue sigma_xx ************ C 115 Eigenvector sigma_xx 0.8552 0.5166 0.0425 C 115 Eigenvalue sigma_yy ************ C 115 Eigenvector sigma_yy -0.4901 0.7793 0.3904 C 115 Eigenvalue sigma_zz ************ C 115 Eigenvector sigma_zz 0.1686 -0.3547 0.9197 C 115 Anisotropy: ************ ============ Atom: C 116 ============ C 116 Coordinates 4.112 -7.184 -0.775 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 116 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 116 Eigenvalue sigma_xx ************ C 116 Eigenvector sigma_xx 0.8428 0.5327 0.0770 C 116 Eigenvalue sigma_yy ************ C 116 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 116 Eigenvalue sigma_zz ************ C 116 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 116 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 116 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 116 Eigenvalue sigma_xx ************ C 116 Eigenvector sigma_xx 0.7857 0.6157 -0.0606 C 116 Eigenvalue sigma_yy ************ C 116 Eigenvector sigma_yy -0.5502 0.7401 0.3867 C 116 Eigenvalue sigma_zz ************ C 116 Eigenvector sigma_zz 0.2829 -0.2705 0.9202 C 116 Anisotropy: ************ J-coupling Paramagnetic 0.0079 -0.0329 0.0352 -0.0228 -0.0015 0.0209 -0.0067 0.0092 0.0873 C 116 Isotropic: 0.0313 10^19kg m^-2 s^-2 A^-2 C 116 Eigenvalue sigma_xx -0.0287 C 116 Eigenvector sigma_xx 0.6381 0.7497 -0.1753 C 116 Eigenvalue sigma_yy 0.0314 C 116 Eigenvector sigma_yy 0.7593 -0.6505 -0.0182 C 116 Eigenvalue sigma_zz 0.0910 C 116 Eigenvector sigma_zz 0.1276 0.1215 0.9843 C 116 Anisotropy: 0.0897 J-coupling Diamagnetic -0.0119 0.0139 -0.0133 0.0190 -0.0086 -0.0059 -0.0178 -0.0061 -0.0699 C 116 Isotropic: -0.0301 10^19kg m^-2 s^-2 A^-2 C 116 Eigenvalue sigma_xx 0.0091 C 116 Eigenvector sigma_xx 0.6882 0.7005 -0.1891 C 116 Eigenvalue sigma_yy -0.0257 C 116 Eigenvector sigma_yy 0.6861 -0.7131 -0.1445 C 116 Eigenvalue sigma_zz -0.0738 C 116 Eigenvector sigma_zz 0.2361 0.0303 0.9713 C 116 Anisotropy: -0.0655 J-coupling Total ************************************ ************************************ ************************************ C 116 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 116 Eigenvalue sigma_xx ************ C 116 Eigenvector sigma_xx 0.8424 0.5362 0.0528 C 116 Eigenvalue sigma_yy ************ C 116 Eigenvector sigma_yy -0.5120 0.7661 0.3887 C 116 Eigenvalue sigma_zz ************ C 116 Eigenvector sigma_zz 0.1680 -0.3544 0.9199 C 116 Anisotropy: ************ ============ Atom: C 117 ============ C 117 Coordinates 4.781 -3.243 2.658 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 117 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 117 Eigenvalue sigma_xx ************ C 117 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 117 Eigenvalue sigma_yy ************ C 117 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 117 Eigenvalue sigma_zz ************ C 117 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 117 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 117 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 117 Eigenvalue sigma_xx ************ C 117 Eigenvector sigma_xx 0.9691 0.2436 -0.0384 C 117 Eigenvalue sigma_yy ************ C 117 Eigenvector sigma_yy -0.2086 0.8928 0.3993 C 117 Eigenvalue sigma_zz ************ C 117 Eigenvector sigma_zz 0.1316 -0.3790 0.9160 C 117 Anisotropy: ************ J-coupling Paramagnetic -0.0521 0.0032 -0.0024 0.0148 0.0292 0.0104 -0.0305 0.0062 0.0623 C 117 Isotropic: 0.0131 10^19kg m^-2 s^-2 A^-2 C 117 Eigenvalue sigma_xx 0.0291 C 117 Eigenvector sigma_xx 0.1428 0.9747 -0.1718 C 117 Eigenvalue sigma_yy -0.0556 C 117 Eigenvector sigma_yy 0.9823 -0.1184 0.1451 C 117 Eigenvalue sigma_zz 0.0660 C 117 Eigenvector sigma_zz 0.1211 -0.1895 -0.9744 C 117 Anisotropy: 0.0792 J-coupling Diamagnetic 0.0318 -0.0139 0.0163 -0.0117 -0.0458 -0.0031 0.0211 -0.0011 -0.0611 C 117 Isotropic: -0.0250 10^19kg m^-2 s^-2 A^-2 C 117 Eigenvalue sigma_xx 0.0375 C 117 Eigenvector sigma_xx -0.9701 0.1542 -0.1872 C 117 Eigenvalue sigma_yy -0.0478 C 117 Eigenvector sigma_yy 0.1471 0.9878 0.0509 C 117 Eigenvalue sigma_zz -0.0648 C 117 Eigenvector sigma_zz -0.1928 -0.0218 0.9810 C 117 Anisotropy: -0.0596 J-coupling Total ************************************ ************************************ ************************************ C 117 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 117 Eigenvalue sigma_xx ************ C 117 Eigenvector sigma_xx -0.9004 -0.4349 -0.0131 C 117 Eigenvalue sigma_yy ************ C 117 Eigenvector sigma_yy 0.1614 -0.3619 0.9181 C 117 Eigenvalue sigma_zz ************ C 117 Eigenvector sigma_zz 0.4040 -0.8246 -0.3961 C 117 Anisotropy: ************ ============ Atom: C 118 ============ C 118 Coordinates 7.404 -3.154 3.699 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 118 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 118 Eigenvalue sigma_xx ************ C 118 Eigenvector sigma_xx 0.8430 0.5323 0.0769 C 118 Eigenvalue sigma_yy ************ C 118 Eigenvector sigma_yy -0.5170 0.7626 0.3888 C 118 Eigenvalue sigma_zz ************ C 118 Eigenvector sigma_zz 0.1484 -0.3675 0.9181 C 118 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 118 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 118 Eigenvalue sigma_xx ************ C 118 Eigenvector sigma_xx 0.9785 -0.1089 -0.1752 C 118 Eigenvalue sigma_yy ************ C 118 Eigenvector sigma_yy 0.1708 0.9039 0.3922 C 118 Eigenvalue sigma_zz ************ C 118 Eigenvector sigma_zz -0.1157 0.4137 -0.9031 C 118 Anisotropy: ************ J-coupling Paramagnetic -0.0190 -0.0044 0.0084 -0.0063 0.0680 0.0045 0.0060 0.0013 0.0777 C 118 Isotropic: 0.0422 10^19kg m^-2 s^-2 A^-2 C 118 Eigenvalue sigma_xx -0.0198 C 118 Eigenvector sigma_xx 0.9952 0.0630 -0.0752 C 118 Eigenvalue sigma_yy 0.0677 C 118 Eigenvector sigma_yy 0.0786 -0.9710 0.2259 C 118 Eigenvalue sigma_zz 0.0788 C 118 Eigenvector sigma_zz 0.0588 0.2307 0.9712 C 118 Anisotropy: 0.0549 J-coupling Diamagnetic 0.0125 0.0020 -0.0060 0.0009 -0.0486 -0.0010 0.0053 -0.0010 -0.0511 C 118 Isotropic: -0.0291 10^19kg m^-2 s^-2 A^-2 C 118 Eigenvalue sigma_xx 0.0126 C 118 Eigenvector sigma_xx 0.9997 0.0238 -0.0056 C 118 Eigenvalue sigma_yy -0.0483 C 118 Eigenvector sigma_yy -0.0243 0.9411 -0.3371 C 118 Eigenvalue sigma_zz -0.0514 C 118 Eigenvector sigma_zz -0.0028 0.3372 0.9414 C 118 Anisotropy: -0.0336 J-coupling Total ************************************ ************************************ ************************************ C 118 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 118 Eigenvalue sigma_xx ************ C 118 Eigenvector sigma_xx 0.9899 -0.0383 -0.1362 C 118 Eigenvalue sigma_yy ************ C 118 Eigenvector sigma_yy 0.1373 0.0288 0.9901 C 118 Eigenvalue sigma_zz ************ C 118 Eigenvector sigma_zz 0.0340 0.9989 -0.0337 C 118 Anisotropy: ************ ============ Atom: C 119 ============ C 119 Coordinates 6.731 -1.575 1.362 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 119 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 119 Eigenvalue sigma_xx ************ C 119 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 119 Eigenvalue sigma_yy ************ C 119 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 119 Eigenvalue sigma_zz ************ C 119 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 119 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 119 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 119 Eigenvalue sigma_xx ************ C 119 Eigenvector sigma_xx -0.9691 -0.0986 0.2263 C 119 Eigenvalue sigma_yy ************ C 119 Eigenvector sigma_yy 0.0975 -0.9951 -0.0158 C 119 Eigenvalue sigma_zz ************ C 119 Eigenvector sigma_zz -0.2267 -0.0067 -0.9739 C 119 Anisotropy: ************ J-coupling Paramagnetic -0.0537 -0.0053 0.0035 0.0044 0.1365 0.0013 -0.0529 -0.0048 0.1525 C 119 Isotropic: 0.0784 10^19kg m^-2 s^-2 A^-2 C 119 Eigenvalue sigma_xx -0.0567 C 119 Eigenvector sigma_xx 0.9931 0.0034 0.1171 C 119 Eigenvalue sigma_yy 0.1364 C 119 Eigenvector sigma_yy 0.0138 -0.9960 -0.0882 C 119 Eigenvalue sigma_zz 0.1556 C 119 Eigenvector sigma_zz -0.1164 -0.0892 0.9892 C 119 Anisotropy: 0.1157 J-coupling Diamagnetic 0.0390 -0.0009 -0.0012 -0.0004 -0.0802 0.0013 0.0302 0.0015 -0.0893 C 119 Isotropic: -0.0435 10^19kg m^-2 s^-2 A^-2 C 119 Eigenvalue sigma_xx 0.0406 C 119 Eigenvector sigma_xx -0.9938 0.0041 -0.1108 C 119 Eigenvalue sigma_yy -0.0800 C 119 Eigenvector sigma_yy 0.0108 -0.9910 -0.1337 C 119 Eigenvalue sigma_zz -0.0911 C 119 Eigenvector sigma_zz 0.1103 0.1341 -0.9848 C 119 Anisotropy: -0.0714 J-coupling Total ************************************ ************************************ ************************************ C 119 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 119 Eigenvalue sigma_xx ************ C 119 Eigenvector sigma_xx -0.9345 -0.3500 -0.0646 C 119 Eigenvalue sigma_yy ************ C 119 Eigenvector sigma_yy 0.0908 -0.4100 0.9076 C 119 Eigenvalue sigma_zz ************ C 119 Eigenvector sigma_zz 0.3441 -0.8423 -0.4149 C 119 Anisotropy: ************ ============ Atom: C 120 ============ C 120 Coordinates 5.779 -1.135 0.448 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 120 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 120 Eigenvalue sigma_xx ************ C 120 Eigenvector sigma_xx 0.8436 0.5315 0.0765 C 120 Eigenvalue sigma_yy ************ C 120 Eigenvector sigma_yy -0.5161 0.7631 0.3888 C 120 Eigenvalue sigma_zz ************ C 120 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 C 120 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 120 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 120 Eigenvalue sigma_xx ************ C 120 Eigenvector sigma_xx 0.9327 0.3037 -0.1945 C 120 Eigenvalue sigma_yy ************ C 120 Eigenvector sigma_yy 0.3442 -0.9107 0.2286 C 120 Eigenvalue sigma_zz ************ C 120 Eigenvector sigma_zz 0.1077 0.2801 0.9539 C 120 Anisotropy: ************ J-coupling Paramagnetic -0.0644 -0.0122 0.0148 0.0163 0.0665 -0.0010 -0.0135 -0.0067 0.0763 C 120 Isotropic: 0.0261 10^19kg m^-2 s^-2 A^-2 C 120 Eigenvalue sigma_xx -0.0645 C 120 Eigenvector sigma_xx 0.9999 -0.0157 -0.0048 C 120 Eigenvalue sigma_yy 0.0652 C 120 Eigenvector sigma_yy 0.0165 0.9455 0.3252 C 120 Eigenvalue sigma_zz 0.0776 C 120 Eigenvector sigma_zz -0.0006 -0.3252 0.9456 C 120 Anisotropy: 0.0773 J-coupling Diamagnetic 0.0474 0.0003 -0.0051 -0.0048 -0.0466 0.0016 0.0115 0.0019 -0.0565 C 120 Isotropic: -0.0186 10^19kg m^-2 s^-2 A^-2 C 120 Eigenvalue sigma_xx -0.0463 C 120 Eigenvector sigma_xx -0.0173 -0.9844 -0.1750 C 120 Eigenvalue sigma_yy 0.0476 C 120 Eigenvector sigma_yy 0.9993 -0.0230 0.0305 C 120 Eigenvalue sigma_zz -0.0569 C 120 Eigenvector sigma_zz -0.0341 -0.1744 0.9841 C 120 Anisotropy: -0.0575 J-coupling Total ************************************ ************************************ ************************************ C 120 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 120 Eigenvalue sigma_xx ************ C 120 Eigenvector sigma_xx -0.9377 -0.2908 0.1899 C 120 Eigenvalue sigma_yy ************ C 120 Eigenvector sigma_yy 0.3119 -0.9456 0.0921 C 120 Eigenvalue sigma_zz ************ C 120 Eigenvector sigma_zz -0.1528 -0.1456 -0.9775 C 120 Anisotropy: ************ ============ Atom: C 121 ============ C 121 Coordinates 7.864 -0.814 1.558 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 121 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 121 Eigenvalue sigma_xx ************ C 121 Eigenvector sigma_xx 0.8426 0.5330 0.0772 C 121 Eigenvalue sigma_yy ************ C 121 Eigenvector sigma_yy -0.5178 0.7621 0.3888 C 121 Eigenvalue sigma_zz ************ C 121 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 121 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 121 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 121 Eigenvalue sigma_xx ************ C 121 Eigenvector sigma_xx 0.2504 0.9525 0.1734 C 121 Eigenvalue sigma_yy ************ C 121 Eigenvector sigma_yy -0.9201 0.1784 0.3488 C 121 Eigenvalue sigma_zz ************ C 121 Eigenvector sigma_zz 0.3013 -0.2469 0.9210 C 121 Anisotropy: ************ J-coupling Paramagnetic -0.0583 0.0020 -0.0031 0.0020 0.0893 -0.0078 0.0019 -0.0129 0.1032 C 121 Isotropic: 0.0448 10^19kg m^-2 s^-2 A^-2 C 121 Eigenvalue sigma_xx -0.0583 C 121 Eigenvector sigma_xx 0.9999 -0.0133 0.0028 C 121 Eigenvalue sigma_yy 0.0838 C 121 Eigenvector sigma_yy 0.0104 0.8823 0.4706 C 121 Eigenvalue sigma_zz 0.1088 C 121 Eigenvector sigma_zz -0.0087 -0.4705 0.8823 C 121 Anisotropy: 0.0960 J-coupling Diamagnetic 0.0405 -0.0012 -0.0032 0.0012 -0.0511 0.0018 0.0068 0.0025 -0.0582 C 121 Isotropic: -0.0229 10^19kg m^-2 s^-2 A^-2 C 121 Eigenvalue sigma_xx 0.0405 C 121 Eigenvector sigma_xx 0.9998 0.0004 0.0183 C 121 Eigenvalue sigma_yy -0.0505 C 121 Eigenvector sigma_yy -0.0053 0.9631 0.2691 C 121 Eigenvalue sigma_zz -0.0588 C 121 Eigenvector sigma_zz -0.0175 -0.2691 0.9630 C 121 Anisotropy: -0.0538 J-coupling Total ************************************ ************************************ ************************************ C 121 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 121 Eigenvalue sigma_xx ************ C 121 Eigenvector sigma_xx 0.3167 0.9389 0.1352 C 121 Eigenvalue sigma_yy ************ C 121 Eigenvector sigma_yy -0.8952 0.2487 0.3698 C 121 Eigenvalue sigma_zz ************ C 121 Eigenvector sigma_zz 0.3136 -0.2382 0.9192 C 121 Anisotropy: ************ ============ Atom: C 122 ============ C 122 Coordinates 8.033 0.388 0.875 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 122 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 122 Eigenvalue sigma_xx ************ C 122 Eigenvector sigma_xx 0.8414 0.5348 0.0780 C 122 Eigenvalue sigma_yy ************ C 122 Eigenvector sigma_yy -0.5197 0.7608 0.3888 C 122 Eigenvalue sigma_zz ************ C 122 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 122 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 122 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 122 Eigenvalue sigma_xx ************ C 122 Eigenvector sigma_xx -0.1547 -0.9451 -0.2879 C 122 Eigenvalue sigma_yy ************ C 122 Eigenvector sigma_yy 0.9665 -0.0843 -0.2425 C 122 Eigenvalue sigma_zz ************ C 122 Eigenvector sigma_zz -0.2049 0.3158 -0.9264 C 122 Anisotropy: ************ J-coupling Paramagnetic -0.0543 0.0078 -0.0079 0.0165 0.0851 -0.0018 -0.0107 -0.0111 0.1081 C 122 Isotropic: 0.0463 10^19kg m^-2 s^-2 A^-2 C 122 Eigenvalue sigma_xx -0.0558 C 122 Eigenvector sigma_xx -0.9951 0.0833 -0.0532 C 122 Eigenvalue sigma_yy 0.0840 C 122 Eigenvector sigma_yy -0.0650 -0.9572 -0.2819 C 122 Eigenvalue sigma_zz 0.1106 C 122 Eigenvector sigma_zz 0.0744 0.2771 -0.9580 C 122 Anisotropy: 0.0965 J-coupling Diamagnetic 0.0383 -0.0046 -0.0008 -0.0064 -0.0514 0.0014 0.0140 0.0024 -0.0634 C 122 Isotropic: -0.0255 10^19kg m^-2 s^-2 A^-2 C 122 Eigenvalue sigma_xx 0.0391 C 122 Eigenvector sigma_xx 0.9963 -0.0592 0.0631 C 122 Eigenvalue sigma_yy -0.0514 C 122 Eigenvector sigma_yy -0.0469 -0.9823 -0.1812 C 122 Eigenvalue sigma_zz -0.0642 C 122 Eigenvector sigma_zz -0.0727 -0.1775 0.9814 C 122 Anisotropy: -0.0581 J-coupling Total ************************************ ************************************ ************************************ C 122 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 122 Eigenvalue sigma_xx ************ C 122 Eigenvector sigma_xx -0.2241 -0.9424 -0.2485 C 122 Eigenvalue sigma_yy ************ C 122 Eigenvector sigma_yy -0.4013 -0.1432 0.9047 C 122 Eigenvalue sigma_zz ************ C 122 Eigenvector sigma_zz 0.8881 -0.3024 0.3461 C 122 Anisotropy: ************ ============ Atom: C 123 ============ C 123 Coordinates 7.062 0.812 0.018 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 123 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 123 Eigenvalue sigma_xx ************ C 123 Eigenvector sigma_xx 0.8427 0.5328 0.0771 C 123 Eigenvalue sigma_yy ************ C 123 Eigenvector sigma_yy -0.5175 0.7622 0.3888 C 123 Eigenvalue sigma_zz ************ C 123 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 123 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 123 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 123 Eigenvalue sigma_xx ************ C 123 Eigenvector sigma_xx -0.6238 -0.7474 -0.2288 C 123 Eigenvalue sigma_yy ************ C 123 Eigenvector sigma_yy 0.5528 -0.6288 0.5468 C 123 Eigenvalue sigma_zz ************ C 123 Eigenvector sigma_zz 0.5525 -0.2146 -0.8054 C 123 Anisotropy: ************ J-coupling Paramagnetic -0.0399 -0.0048 0.0021 0.0039 0.0981 0.0071 -0.0287 -0.0037 0.1194 C 123 Isotropic: 0.0592 10^19kg m^-2 s^-2 A^-2 C 123 Eigenvalue sigma_xx -0.0410 C 123 Eigenvector sigma_xx -0.9966 -0.0022 -0.0826 C 123 Eigenvalue sigma_yy 0.0980 C 123 Eigenvector sigma_yy 0.0040 0.9972 -0.0750 C 123 Eigenvalue sigma_zz 0.1207 C 123 Eigenvector sigma_zz -0.0825 0.0750 0.9938 C 123 Anisotropy: 0.0922 J-coupling Diamagnetic 0.0305 0.0002 -0.0024 0.0024 -0.0684 -0.0004 0.0217 0.0000 -0.0814 C 123 Isotropic: -0.0398 10^19kg m^-2 s^-2 A^-2 C 123 Eigenvalue sigma_xx 0.0314 C 123 Eigenvector sigma_xx 0.9963 0.0128 0.0854 C 123 Eigenvalue sigma_yy -0.0684 C 123 Eigenvector sigma_yy -0.0107 0.9996 -0.0252 C 123 Eigenvalue sigma_zz -0.0822 C 123 Eigenvector sigma_zz 0.0856 -0.0241 -0.9960 C 123 Anisotropy: -0.0637 J-coupling Total ************************************ ************************************ ************************************ C 123 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 123 Eigenvalue sigma_xx ************ C 123 Eigenvector sigma_xx 0.6919 0.6699 0.2693 C 123 Eigenvalue sigma_yy ************ C 123 Eigenvector sigma_yy -0.1261 0.4794 -0.8685 C 123 Eigenvalue sigma_zz ************ C 123 Eigenvector sigma_zz -0.7109 0.5669 0.4161 C 123 Anisotropy: ************ ============ Atom: C 124 ============ C 124 Coordinates 5.951 0.061 -0.208 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 124 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 124 Eigenvalue sigma_xx ************ C 124 Eigenvector sigma_xx 0.8429 0.5326 0.0770 C 124 Eigenvalue sigma_yy ************ C 124 Eigenvector sigma_yy -0.5173 0.7624 0.3888 C 124 Eigenvalue sigma_zz ************ C 124 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 124 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 124 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 124 Eigenvalue sigma_xx ************ C 124 Eigenvector sigma_xx 0.8706 0.4893 -0.0521 C 124 Eigenvalue sigma_yy ************ C 124 Eigenvector sigma_yy -0.3837 0.6086 -0.6946 C 124 Eigenvalue sigma_zz ************ C 124 Eigenvector sigma_zz -0.3081 0.6246 0.7175 C 124 Anisotropy: ************ J-coupling Paramagnetic -0.0520 -0.0167 0.0164 0.0002 0.0644 0.0018 -0.0026 -0.0045 0.0788 C 124 Isotropic: 0.0304 10^19kg m^-2 s^-2 A^-2 C 124 Eigenvalue sigma_xx -0.0529 C 124 Eigenvector sigma_xx 0.9963 0.0695 -0.0515 C 124 Eigenvalue sigma_yy 0.0648 C 124 Eigenvector sigma_yy -0.0626 0.9902 0.1252 C 124 Eigenvalue sigma_zz 0.0794 C 124 Eigenvector sigma_zz -0.0597 0.1215 -0.9908 C 124 Anisotropy: 0.0735 J-coupling Diamagnetic 0.0397 0.0040 -0.0072 0.0062 -0.0462 -0.0003 0.0028 -0.0001 -0.0549 C 124 Isotropic: -0.0205 10^19kg m^-2 s^-2 A^-2 C 124 Eigenvalue sigma_xx 0.0400 C 124 Eigenvector sigma_xx -0.9980 -0.0589 0.0235 C 124 Eigenvalue sigma_yy -0.0465 C 124 Eigenvector sigma_yy 0.0590 -0.9983 0.0039 C 124 Eigenvalue sigma_zz -0.0550 C 124 Eigenvector sigma_zz -0.0232 -0.0052 -0.9997 C 124 Anisotropy: -0.0517 J-coupling Total ************************************ ************************************ ************************************ C 124 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 124 Eigenvalue sigma_xx ************ C 124 Eigenvector sigma_xx 0.8141 0.5536 -0.1751 C 124 Eigenvalue sigma_yy ************ C 124 Eigenvector sigma_yy -0.3965 0.3096 -0.8643 C 124 Eigenvalue sigma_zz ************ C 124 Eigenvector sigma_zz -0.4242 0.7731 0.4716 C 124 Anisotropy: ************ ============ Atom: C 125 ============ C 125 Coordinates 8.101 -4.257 4.098 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 125 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 125 Eigenvalue sigma_xx ************ C 125 Eigenvector sigma_xx 0.8439 0.5311 0.0764 C 125 Eigenvalue sigma_yy ************ C 125 Eigenvector sigma_yy -0.5157 0.7635 0.3889 C 125 Eigenvalue sigma_zz ************ C 125 Eigenvector sigma_zz 0.1482 -0.3675 0.9181 C 125 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 125 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 125 Eigenvalue sigma_xx ************ C 125 Eigenvector sigma_xx 0.9677 -0.1864 -0.1697 C 125 Eigenvalue sigma_yy ************ C 125 Eigenvector sigma_yy 0.2420 0.8758 0.4176 C 125 Eigenvalue sigma_zz ************ C 125 Eigenvector sigma_zz 0.0707 -0.4452 0.8926 C 125 Anisotropy: ************ J-coupling Paramagnetic -0.0025 -0.0049 0.0111 -0.0146 0.0615 0.0084 0.0161 0.0023 0.0773 C 125 Isotropic: 0.0454 10^19kg m^-2 s^-2 A^-2 C 125 Eigenvalue sigma_xx -0.0064 C 125 Eigenvector sigma_xx 0.9738 0.1527 -0.1683 C 125 Eigenvalue sigma_yy 0.0623 C 125 Eigenvector sigma_yy 0.1824 -0.9670 0.1781 C 125 Eigenvalue sigma_zz 0.0803 C 125 Eigenvector sigma_zz 0.1356 0.2041 0.9695 C 125 Anisotropy: 0.0523 J-coupling Diamagnetic -0.0015 0.0032 -0.0100 0.0085 -0.0387 -0.0047 -0.0050 -0.0012 -0.0473 C 125 Isotropic: -0.0292 10^19kg m^-2 s^-2 A^-2 C 125 Eigenvalue sigma_xx 0.0007 C 125 Eigenvector sigma_xx 0.9743 0.1564 -0.1621 C 125 Eigenvalue sigma_yy -0.0393 C 125 Eigenvector sigma_yy 0.1853 -0.9656 0.1825 C 125 Eigenvalue sigma_zz -0.0489 C 125 Eigenvector sigma_zz 0.1279 0.2079 0.9698 C 125 Anisotropy: -0.0296 J-coupling Total ************************************ ************************************ ************************************ C 125 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 125 Eigenvalue sigma_xx ************ C 125 Eigenvector sigma_xx -0.9572 0.2194 0.1888 C 125 Eigenvalue sigma_yy ************ C 125 Eigenvector sigma_yy -0.2786 -0.8748 -0.3963 C 125 Eigenvalue sigma_zz ************ C 125 Eigenvector sigma_zz 0.0782 -0.4320 0.8985 C 125 Anisotropy: ************ ============ Atom: C 126 ============ C 126 Coordinates 7.280 -2.092 4.595 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 126 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 126 Eigenvalue sigma_xx ************ C 126 Eigenvector sigma_xx 0.8424 0.5333 0.0773 C 126 Eigenvalue sigma_yy ************ C 126 Eigenvector sigma_yy -0.5181 0.7619 0.3888 C 126 Eigenvalue sigma_zz ************ C 126 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 C 126 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 126 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 126 Eigenvalue sigma_xx ************ C 126 Eigenvector sigma_xx -0.9731 0.0558 0.2235 C 126 Eigenvalue sigma_yy ************ C 126 Eigenvector sigma_yy 0.1107 0.9642 0.2409 C 126 Eigenvalue sigma_zz ************ C 126 Eigenvector sigma_zz 0.2021 -0.2592 0.9445 C 126 Anisotropy: ************ J-coupling Paramagnetic -0.0104 -0.0038 0.0093 0.0004 0.0726 -0.0001 0.0108 0.0007 0.0564 C 126 Isotropic: 0.0395 10^19kg m^-2 s^-2 A^-2 C 126 Eigenvalue sigma_xx -0.0119 C 126 Eigenvector sigma_xx 0.9891 0.0204 -0.1457 C 126 Eigenvalue sigma_yy 0.0579 C 126 Eigenvector sigma_yy 0.1459 -0.0040 0.9893 C 126 Eigenvalue sigma_zz 0.0727 C 126 Eigenvector sigma_zz -0.0196 0.9998 0.0069 C 126 Anisotropy: 0.0497 J-coupling Diamagnetic 0.0057 0.0016 -0.0065 -0.0048 -0.0523 0.0023 -0.0012 -0.0013 -0.0378 C 126 Isotropic: -0.0281 10^19kg m^-2 s^-2 A^-2 C 126 Eigenvalue sigma_xx 0.0061 C 126 Eigenvector sigma_xx 0.9957 -0.0283 -0.0878 C 126 Eigenvalue sigma_yy -0.0382 C 126 Eigenvector sigma_yy 0.0886 0.0256 0.9957 C 126 Eigenvalue sigma_zz -0.0523 C 126 Eigenvector sigma_zz 0.0259 0.9993 -0.0280 C 126 Anisotropy: -0.0363 J-coupling Total ************************************ ************************************ ************************************ C 126 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 126 Eigenvalue sigma_xx ************ C 126 Eigenvector sigma_xx -0.9750 0.0341 0.2195 C 126 Eigenvalue sigma_yy ************ C 126 Eigenvector sigma_yy 0.0830 0.9725 0.2176 C 126 Eigenvalue sigma_zz ************ C 126 Eigenvector sigma_zz 0.2060 -0.2304 0.9510 C 126 Anisotropy: ************ ============ Atom: C 127 ============ C 127 Coordinates 7.873 -2.162 5.848 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 127 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 127 Eigenvalue sigma_xx ************ C 127 Eigenvector sigma_xx 0.8355 0.5433 0.0818 C 127 Eigenvalue sigma_yy ************ C 127 Eigenvector sigma_yy -0.5288 0.7546 0.3886 C 127 Eigenvalue sigma_zz ************ C 127 Eigenvector sigma_zz 0.1494 -0.3679 0.9178 C 127 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 127 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 127 Eigenvalue sigma_xx ************ C 127 Eigenvector sigma_xx -0.9738 -0.1263 0.1893 C 127 Eigenvalue sigma_yy ************ C 127 Eigenvector sigma_yy -0.0571 0.9409 0.3339 C 127 Eigenvalue sigma_zz ************ C 127 Eigenvector sigma_zz 0.2203 -0.3143 0.9234 C 127 Anisotropy: ************ J-coupling Paramagnetic 0.0146 -0.0021 0.0164 0.0017 0.0741 -0.0004 0.0284 0.0048 0.0339 C 127 Isotropic: 0.0408 10^19kg m^-2 s^-2 A^-2 C 127 Eigenvalue sigma_xx -0.0002 C 127 Eigenvector sigma_xx 0.8351 0.0180 -0.5498 C 127 Eigenvalue sigma_yy 0.0485 C 127 Eigenvector sigma_yy 0.5497 -0.0679 0.8326 C 127 Eigenvalue sigma_zz 0.0742 C 127 Eigenvector sigma_zz 0.0224 0.9975 0.0666 C 127 Anisotropy: 0.0500 J-coupling Diamagnetic -0.0133 0.0020 -0.0117 -0.0044 -0.0513 0.0028 -0.0179 -0.0021 -0.0197 C 127 Isotropic: -0.0281 10^19kg m^-2 s^-2 A^-2 C 127 Eigenvalue sigma_xx -0.0013 C 127 Eigenvector sigma_xx -0.7782 0.0236 0.6276 C 127 Eigenvalue sigma_yy -0.0316 C 127 Eigenvector sigma_yy 0.6271 -0.0242 0.7786 C 127 Eigenvalue sigma_zz -0.0513 C 127 Eigenvector sigma_zz -0.0335 -0.9994 -0.0040 C 127 Anisotropy: -0.0349 J-coupling Total ************************************ ************************************ ************************************ C 127 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 127 Eigenvalue sigma_xx ************ C 127 Eigenvector sigma_xx -0.9739 -0.1253 0.1894 C 127 Eigenvalue sigma_yy ************ C 127 Eigenvector sigma_yy -0.0561 0.9409 0.3341 C 127 Eigenvalue sigma_zz ************ C 127 Eigenvector sigma_zz 0.2201 -0.3147 0.9233 C 127 Anisotropy: ************ ============ Atom: C 128 ============ C 128 Coordinates 8.554 -3.292 6.223 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 128 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 128 Eigenvalue sigma_xx ************ C 128 Eigenvector sigma_xx 0.8427 0.5328 0.0771 C 128 Eigenvalue sigma_yy ************ C 128 Eigenvector sigma_yy -0.5175 0.7622 0.3888 C 128 Eigenvalue sigma_zz ************ C 128 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 128 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 128 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 128 Eigenvalue sigma_xx ************ C 128 Eigenvector sigma_xx 0.9089 0.4016 -0.1122 C 128 Eigenvalue sigma_yy ************ C 128 Eigenvector sigma_yy -0.3416 0.8714 0.3521 C 128 Eigenvalue sigma_zz ************ C 128 Eigenvector sigma_zz 0.2392 -0.2817 0.9292 C 128 Anisotropy: ************ J-coupling Paramagnetic 0.0291 -0.0027 0.0212 -0.0059 0.0694 0.0028 0.0416 0.0059 0.0326 C 128 Isotropic: 0.0437 10^19kg m^-2 s^-2 A^-2 C 128 Eigenvalue sigma_xx -0.0011 C 128 Eigenvector sigma_xx 0.7238 0.0864 -0.6846 C 128 Eigenvalue sigma_yy 0.0623 C 128 Eigenvector sigma_yy 0.6888 -0.0295 0.7244 C 128 Eigenvalue sigma_zz 0.0699 C 128 Eigenvector sigma_zz -0.0424 0.9958 0.0808 C 128 Anisotropy: 0.0393 J-coupling Diamagnetic -0.0246 0.0023 -0.0150 0.0021 -0.0476 -0.0018 -0.0275 -0.0035 -0.0162 C 128 Isotropic: -0.0295 10^19kg m^-2 s^-2 A^-2 C 128 Eigenvalue sigma_xx 0.0015 C 128 Eigenvector sigma_xx -0.6331 -0.0694 0.7709 C 128 Eigenvalue sigma_yy -0.0421 C 128 Eigenvector sigma_yy 0.7723 0.0094 0.6351 C 128 Eigenvalue sigma_zz -0.0478 C 128 Eigenvector sigma_zz -0.0513 0.9975 0.0477 C 128 Anisotropy: -0.0276 J-coupling Total ************************************ ************************************ ************************************ C 128 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 128 Eigenvalue sigma_xx ************ C 128 Eigenvector sigma_xx 0.9140 0.3901 -0.1111 C 128 Eigenvalue sigma_yy ************ C 128 Eigenvector sigma_yy -0.3300 0.8744 0.3558 C 128 Eigenvalue sigma_zz ************ C 128 Eigenvector sigma_zz 0.2359 -0.2885 0.9280 C 128 Anisotropy: ************ ============ Atom: C 129 ============ C 129 Coordinates 8.684 -4.332 5.366 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 129 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 129 Eigenvalue sigma_xx ************ C 129 Eigenvector sigma_xx 0.8428 0.5326 0.0770 C 129 Eigenvalue sigma_yy ************ C 129 Eigenvector sigma_yy -0.5173 0.7624 0.3888 C 129 Eigenvalue sigma_zz ************ C 129 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 129 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 129 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 129 Eigenvalue sigma_xx ************ C 129 Eigenvector sigma_xx 0.9368 0.3268 -0.1248 C 129 Eigenvalue sigma_yy ************ C 129 Eigenvector sigma_yy -0.2755 0.9091 0.3126 C 129 Eigenvalue sigma_zz ************ C 129 Eigenvector sigma_zz 0.2156 -0.2584 0.9417 C 129 Anisotropy: ************ J-coupling Paramagnetic 0.0208 -0.0046 0.0175 -0.0150 0.0611 0.0071 0.0361 0.0039 0.0536 C 129 Isotropic: 0.0452 10^19kg m^-2 s^-2 A^-2 C 129 Eigenvalue sigma_xx 0.0036 C 129 Eigenvector sigma_xx -0.8562 -0.1915 0.4798 C 129 Eigenvalue sigma_yy 0.0633 C 129 Eigenvector sigma_yy 0.1686 -0.9815 -0.0908 C 129 Eigenvalue sigma_zz 0.0686 C 129 Eigenvector sigma_zz 0.4883 0.0032 0.8727 C 129 Anisotropy: 0.0352 J-coupling Diamagnetic -0.0192 0.0026 -0.0141 0.0086 -0.0387 -0.0058 -0.0208 -0.0032 -0.0305 C 129 Isotropic: -0.0295 10^19kg m^-2 s^-2 A^-2 C 129 Eigenvalue sigma_xx -0.0050 C 129 Eigenvector sigma_xx 0.7904 0.2079 -0.5763 C 129 Eigenvalue sigma_yy -0.0402 C 129 Eigenvector sigma_yy -0.2279 0.9729 0.0385 C 129 Eigenvalue sigma_zz -0.0432 C 129 Eigenvector sigma_zz 0.5687 0.1009 0.8163 C 129 Anisotropy: -0.0207 J-coupling Total ************************************ ************************************ ************************************ C 129 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 129 Eigenvalue sigma_xx ************ C 129 Eigenvector sigma_xx 0.9677 0.2019 -0.1508 C 129 Eigenvalue sigma_yy ************ C 129 Eigenvector sigma_yy -0.1446 0.9349 0.3240 C 129 Eigenvalue sigma_zz ************ C 129 Eigenvector sigma_zz 0.2064 -0.2917 0.9340 C 129 Anisotropy: ************ ============ Atom: C 130 ============ C 130 Coordinates 4.151 -4.467 2.723 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 130 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 130 Eigenvalue sigma_xx ************ C 130 Eigenvector sigma_xx 0.8427 0.5328 0.0771 C 130 Eigenvalue sigma_yy ************ C 130 Eigenvector sigma_yy -0.5175 0.7622 0.3888 C 130 Eigenvalue sigma_zz ************ C 130 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 130 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 130 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 130 Eigenvalue sigma_xx ************ C 130 Eigenvector sigma_xx -0.9625 -0.2672 -0.0472 C 130 Eigenvalue sigma_yy ************ C 130 Eigenvector sigma_yy -0.0065 -0.1515 0.9884 C 130 Eigenvalue sigma_zz ************ C 130 Eigenvector sigma_zz -0.2713 0.9516 0.1441 C 130 Anisotropy: ************ J-coupling Paramagnetic -0.0320 0.0112 -0.0015 0.0176 0.0026 0.0186 -0.0279 0.0114 0.0628 C 130 Isotropic: 0.0111 10^19kg m^-2 s^-2 A^-2 C 130 Eigenvalue sigma_xx 0.0065 C 130 Eigenvector sigma_xx 0.3924 0.9091 -0.1398 C 130 Eigenvalue sigma_yy -0.0407 C 130 Eigenvector sigma_yy -0.9126 0.3659 -0.1824 C 130 Eigenvalue sigma_zz 0.0676 C 130 Eigenvector sigma_zz -0.1147 0.1991 0.9732 C 130 Anisotropy: 0.0847 J-coupling Diamagnetic 0.0124 -0.0165 0.0172 -0.0230 -0.0217 -0.0081 0.0224 -0.0015 -0.0586 C 130 Isotropic: -0.0226 10^19kg m^-2 s^-2 A^-2 C 130 Eigenvalue sigma_xx 0.0262 C 130 Eigenvector sigma_xx 0.8910 -0.3914 0.2302 C 130 Eigenvalue sigma_yy -0.0303 C 130 Eigenvector sigma_yy 0.3767 0.9202 0.1066 C 130 Eigenvalue sigma_zz -0.0637 C 130 Eigenvector sigma_zz 0.2536 0.0082 -0.9673 C 130 Anisotropy: -0.0617 J-coupling Total ************************************ ************************************ ************************************ C 130 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 130 Eigenvalue sigma_xx ************ C 130 Eigenvector sigma_xx 0.9567 0.2776 0.0877 C 130 Eigenvalue sigma_yy ************ C 130 Eigenvector sigma_yy -0.0074 0.3244 -0.9459 C 130 Eigenvalue sigma_zz ************ C 130 Eigenvector sigma_zz -0.2911 0.9042 0.3124 C 130 Anisotropy: ************ ============ Atom: C 131 ============ C 131 Coordinates 4.083 -2.115 3.055 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 131 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 131 Eigenvalue sigma_xx ************ C 131 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 131 Eigenvalue sigma_yy ************ C 131 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 131 Eigenvalue sigma_zz ************ C 131 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 131 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 131 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 131 Eigenvalue sigma_xx ************ C 131 Eigenvector sigma_xx -0.9751 -0.1926 0.1099 C 131 Eigenvalue sigma_yy ************ C 131 Eigenvector sigma_yy -0.1787 0.9759 0.1252 C 131 Eigenvalue sigma_zz ************ C 131 Eigenvector sigma_zz 0.1314 -0.1024 0.9860 C 131 Anisotropy: ************ J-coupling Paramagnetic -0.0760 -0.0023 -0.0118 0.0088 0.0256 0.0061 -0.0449 0.0057 0.0304 C 131 Isotropic: -0.0067 10^19kg m^-2 s^-2 A^-2 C 131 Eigenvalue sigma_xx 0.0240 C 131 Eigenvector sigma_xx 0.1221 0.9383 -0.3235 C 131 Eigenvalue sigma_yy 0.0393 C 131 Eigenvector sigma_yy 0.2153 -0.3432 -0.9143 C 131 Eigenvalue sigma_zz -0.0833 C 131 Eigenvector sigma_zz -0.9689 0.0420 -0.2439 C 131 Anisotropy: -0.1150 J-coupling Diamagnetic 0.0480 -0.0106 0.0274 -0.0007 -0.0386 0.0019 0.0338 -0.0016 -0.0373 C 131 Isotropic: -0.0093 10^19kg m^-2 s^-2 A^-2 C 131 Eigenvalue sigma_xx -0.0384 C 131 Eigenvector sigma_xx -0.0139 0.9754 0.2201 C 131 Eigenvalue sigma_yy -0.0475 C 131 Eigenvector sigma_yy -0.3096 -0.2135 0.9266 C 131 Eigenvalue sigma_zz 0.0581 C 131 Eigenvector sigma_zz -0.9508 0.0553 -0.3049 C 131 Anisotropy: 0.1011 J-coupling Total ************************************ ************************************ ************************************ C 131 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 131 Eigenvalue sigma_xx ************ C 131 Eigenvector sigma_xx 0.9445 0.3053 -0.1214 C 131 Eigenvalue sigma_yy ************ C 131 Eigenvector sigma_yy -0.2448 0.4078 -0.8796 C 131 Eigenvalue sigma_zz ************ C 131 Eigenvector sigma_zz -0.2190 0.8605 0.4599 C 131 Anisotropy: ************ ============ Atom: C 132 ============ C 132 Coordinates 2.781 -2.219 3.507 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 132 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 132 Eigenvalue sigma_xx ************ C 132 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 132 Eigenvalue sigma_yy ************ C 132 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 132 Eigenvalue sigma_zz ************ C 132 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 132 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 132 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 132 Eigenvalue sigma_xx ************ C 132 Eigenvector sigma_xx -0.9440 -0.3174 0.0903 C 132 Eigenvalue sigma_yy ************ C 132 Eigenvector sigma_yy 0.2872 -0.9250 -0.2487 C 132 Eigenvalue sigma_zz ************ C 132 Eigenvector sigma_zz 0.1625 -0.2088 0.9644 C 132 Anisotropy: ************ J-coupling Paramagnetic -0.0944 0.0028 -0.0299 0.0081 -0.0166 0.0150 -0.0770 0.0229 -0.0318 C 132 Isotropic: -0.0476 10^19kg m^-2 s^-2 A^-2 C 132 Eigenvalue sigma_xx 0.0073 C 132 Eigenvector sigma_xx 0.3746 -0.5227 -0.7658 C 132 Eigenvalue sigma_yy -0.0232 C 132 Eigenvector sigma_yy 0.3630 0.8427 -0.3977 C 132 Eigenvalue sigma_zz -0.1270 C 132 Eigenvector sigma_zz -0.8532 0.1290 -0.5054 C 132 Anisotropy: -0.1190 J-coupling Diamagnetic 0.0546 -0.0159 0.0429 -0.0066 -0.0068 -0.0004 0.0541 -0.0074 0.0068 C 132 Isotropic: 0.0182 10^19kg m^-2 s^-2 A^-2 C 132 Eigenvalue sigma_xx -0.0078 C 132 Eigenvector sigma_xx -0.0155 -0.9781 -0.2077 C 132 Eigenvalue sigma_yy -0.0238 C 132 Eigenvector sigma_yy -0.5358 -0.1673 0.8276 C 132 Eigenvalue sigma_zz 0.0862 C 132 Eigenvector sigma_zz 0.8442 -0.1241 0.5215 C 132 Anisotropy: 0.1020 J-coupling Total ************************************ ************************************ ************************************ C 132 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 132 Eigenvalue sigma_xx ************ C 132 Eigenvector sigma_xx 0.9205 0.3782 -0.0987 C 132 Eigenvalue sigma_yy ************ C 132 Eigenvector sigma_yy -0.3399 0.6499 -0.6798 C 132 Eigenvalue sigma_zz ************ C 132 Eigenvector sigma_zz -0.1929 0.6592 0.7268 C 132 Anisotropy: ************ ============ Atom: C 133 ============ C 133 Coordinates 2.177 -3.439 3.578 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 133 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 133 Eigenvalue sigma_xx ************ C 133 Eigenvector sigma_xx 0.8426 0.5330 0.0772 C 133 Eigenvalue sigma_yy ************ C 133 Eigenvector sigma_yy -0.5177 0.7621 0.3888 C 133 Eigenvalue sigma_zz ************ C 133 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 133 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 133 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 133 Eigenvalue sigma_xx ************ C 133 Eigenvector sigma_xx 0.8726 0.4878 0.0255 C 133 Eigenvalue sigma_yy ************ C 133 Eigenvector sigma_yy -0.4815 0.8504 0.2121 C 133 Eigenvalue sigma_zz ************ C 133 Eigenvector sigma_zz 0.0818 -0.1974 0.9769 C 133 Anisotropy: ************ J-coupling Paramagnetic -0.0638 0.0239 -0.0286 0.0248 -0.0543 0.0378 -0.0648 0.0348 -0.0303 C 133 Isotropic: -0.0495 10^19kg m^-2 s^-2 A^-2 C 133 Eigenvalue sigma_xx 0.0079 C 133 Eigenvector sigma_xx -0.4395 0.3185 0.8399 C 133 Eigenvalue sigma_yy -0.0343 C 133 Eigenvector sigma_yy -0.6144 -0.7887 -0.0224 C 133 Eigenvalue sigma_zz -0.1220 C 133 Eigenvector sigma_zz 0.6553 -0.5259 0.5422 C 133 Anisotropy: -0.1088 J-coupling Diamagnetic 0.0261 -0.0228 0.0387 -0.0309 0.0219 -0.0203 0.0488 -0.0177 0.0076 C 133 Isotropic: 0.0185 10^19kg m^-2 s^-2 A^-2 C 133 Eigenvalue sigma_xx 0.0035 C 133 Eigenvector sigma_xx 0.3436 0.8691 0.3560 C 133 Eigenvalue sigma_yy -0.0280 C 133 Eigenvector sigma_yy -0.6449 -0.0572 0.7621 C 133 Eigenvalue sigma_zz 0.0801 C 133 Eigenvector sigma_zz 0.6827 -0.4914 0.5408 C 133 Anisotropy: 0.0923 J-coupling Total ************************************ ************************************ ************************************ C 133 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 133 Eigenvalue sigma_xx ************ C 133 Eigenvector sigma_xx 0.8399 0.5396 -0.0588 C 133 Eigenvalue sigma_yy ************ C 133 Eigenvector sigma_yy 0.2687 -0.3193 0.9088 C 133 Eigenvalue sigma_zz ************ C 133 Eigenvector sigma_zz 0.4716 -0.7790 -0.4132 C 133 Anisotropy: ************ ============ Atom: C 134 ============ C 134 Coordinates 2.854 -4.578 3.191 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 134 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 134 Eigenvalue sigma_xx ************ C 134 Eigenvector sigma_xx 0.8428 0.5327 0.0771 C 134 Eigenvalue sigma_yy ************ C 134 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 134 Eigenvalue sigma_zz ************ C 134 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 134 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 134 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 134 Eigenvalue sigma_xx ************ C 134 Eigenvector sigma_xx -0.9045 -0.4232 -0.0518 C 134 Eigenvalue sigma_yy ************ C 134 Eigenvector sigma_yy 0.0479 -0.2215 0.9740 C 134 Eigenvalue sigma_zz ************ C 134 Eigenvector sigma_zz -0.4237 0.8785 0.2206 C 134 Anisotropy: ************ J-coupling Paramagnetic -0.0265 0.0192 -0.0099 0.0265 -0.0408 0.0309 -0.0358 0.0160 0.0285 C 134 Isotropic: -0.0130 10^19kg m^-2 s^-2 A^-2 C 134 Eigenvalue sigma_xx -0.0101 C 134 Eigenvector sigma_xx 0.7727 0.6304 0.0745 C 134 Eigenvalue sigma_yy 0.0397 C 134 Eigenvector sigma_yy 0.2564 -0.2026 -0.9451 C 134 Eigenvalue sigma_zz -0.0685 C 134 Eigenvector sigma_zz -0.5807 0.7494 -0.3182 C 134 Anisotropy: -0.0833 J-coupling Diamagnetic 0.0030 -0.0180 0.0250 -0.0320 0.0115 -0.0172 0.0320 -0.0083 -0.0354 C 134 Isotropic: -0.0070 10^19kg m^-2 s^-2 A^-2 C 134 Eigenvalue sigma_xx -0.0134 C 134 Eigenvector sigma_xx 0.5813 0.7478 0.3206 C 134 Eigenvalue sigma_yy 0.0431 C 134 Eigenvector sigma_yy -0.6617 0.6638 -0.3486 C 134 Eigenvalue sigma_zz -0.0506 C 134 Eigenvector sigma_zz -0.4735 -0.0095 0.8807 C 134 Anisotropy: -0.0654 J-coupling Total ************************************ ************************************ ************************************ C 134 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 134 Eigenvalue sigma_xx ************ C 134 Eigenvector sigma_xx 0.1994 -0.3247 0.9245 C 134 Eigenvalue sigma_yy ************ C 134 Eigenvector sigma_yy -0.8702 -0.4925 0.0148 C 134 Eigenvalue sigma_zz ************ C 134 Eigenvector sigma_zz 0.4505 -0.8075 -0.3808 C 134 Anisotropy: ************ ============ Atom: C 135 ============ C 135 Coordinates 8.853 -6.923 -1.352 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 135 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 135 Eigenvalue sigma_xx ************ C 135 Eigenvector sigma_xx 0.8427 0.5328 0.0771 C 135 Eigenvalue sigma_yy ************ C 135 Eigenvector sigma_yy -0.5175 0.7622 0.3888 C 135 Eigenvalue sigma_zz ************ C 135 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 135 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 135 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 135 Eigenvalue sigma_xx ************ C 135 Eigenvector sigma_xx 0.4043 0.8472 0.3446 C 135 Eigenvalue sigma_yy ************ C 135 Eigenvector sigma_yy -0.5840 0.5291 -0.6156 C 135 Eigenvalue sigma_zz ************ C 135 Eigenvector sigma_zz -0.7039 0.0477 0.7087 C 135 Anisotropy: ************ J-coupling Paramagnetic 0.0271 0.0095 -0.0215 0.0045 0.0752 0.0096 -0.0380 0.0057 0.1473 C 135 Isotropic: 0.0832 10^19kg m^-2 s^-2 A^-2 C 135 Eigenvalue sigma_xx 0.0188 C 135 Eigenvector sigma_xx -0.9612 0.1501 -0.2316 C 135 Eigenvalue sigma_yy 0.0760 C 135 Eigenvector sigma_yy 0.1631 0.9859 -0.0377 C 135 Eigenvalue sigma_zz 0.1547 C 135 Eigenvector sigma_zz -0.2227 0.0740 0.9721 C 135 Anisotropy: 0.1073 J-coupling Diamagnetic -0.0135 -0.0063 0.0091 -0.0045 -0.0474 -0.0026 0.0240 0.0020 -0.0917 C 135 Isotropic: -0.0509 10^19kg m^-2 s^-2 A^-2 C 135 Eigenvalue sigma_xx -0.0094 C 135 Eigenvector sigma_xx -0.9708 0.1390 -0.1957 C 135 Eigenvalue sigma_yy -0.0482 C 135 Eigenvector sigma_yy 0.1329 0.9902 0.0440 C 135 Eigenvalue sigma_zz -0.0951 C 135 Eigenvector sigma_zz -0.1999 -0.0167 0.9797 C 135 Anisotropy: -0.0663 J-coupling Total ************************************ ************************************ ************************************ C 135 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 135 Eigenvalue sigma_xx ************ C 135 Eigenvector sigma_xx 0.4865 0.7880 0.3773 C 135 Eigenvalue sigma_yy ************ C 135 Eigenvector sigma_yy -0.1582 0.5041 -0.8490 C 135 Eigenvalue sigma_zz ************ C 135 Eigenvector sigma_zz -0.8592 0.3534 0.3700 C 135 Anisotropy: ************ ============ Atom: C 136 ============ C 136 Coordinates 10.183 -4.494 -0.652 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 136 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 136 Eigenvalue sigma_xx ************ C 136 Eigenvector sigma_xx 0.8427 0.5328 0.0771 C 136 Eigenvalue sigma_yy ************ C 136 Eigenvector sigma_yy -0.5175 0.7623 0.3888 C 136 Eigenvalue sigma_zz ************ C 136 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 136 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 136 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 136 Eigenvalue sigma_xx ************ C 136 Eigenvector sigma_xx -0.6738 0.6292 0.3875 C 136 Eigenvalue sigma_yy ************ C 136 Eigenvector sigma_yy 0.6896 0.7237 0.0239 C 136 Eigenvalue sigma_zz ************ C 136 Eigenvector sigma_zz 0.2654 -0.2833 0.9216 C 136 Anisotropy: ************ J-coupling Paramagnetic -0.0286 -0.0196 -0.0370 -0.0435 0.0630 -0.0095 -0.0397 -0.0153 0.1221 C 136 Isotropic: 0.0522 10^19kg m^-2 s^-2 A^-2 C 136 Eigenvalue sigma_xx -0.0479 C 136 Eigenvector sigma_xx 0.9289 0.2899 0.2306 C 136 Eigenvalue sigma_yy 0.0728 C 136 Eigenvector sigma_yy 0.2996 -0.9540 -0.0078 C 136 Eigenvalue sigma_zz 0.1317 C 136 Eigenvector sigma_zz -0.2177 -0.0763 0.9730 C 136 Anisotropy: 0.1192 J-coupling Diamagnetic 0.0189 0.0181 0.0155 0.0235 -0.0237 0.0057 0.0206 0.0032 -0.0698 C 136 Isotropic: -0.0248 10^19kg m^-2 s^-2 A^-2 C 136 Eigenvalue sigma_xx 0.0308 C 136 Eigenvector sigma_xx -0.9140 -0.3636 -0.1801 C 136 Eigenvalue sigma_yy -0.0319 C 136 Eigenvector sigma_yy 0.3584 -0.9315 0.0619 C 136 Eigenvalue sigma_zz -0.0733 C 136 Eigenvector sigma_zz 0.1903 0.0079 -0.9817 C 136 Anisotropy: -0.0727 J-coupling Total ************************************ ************************************ ************************************ C 136 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 136 Eigenvalue sigma_xx ************ C 136 Eigenvector sigma_xx 0.8533 0.5105 0.1062 C 136 Eigenvalue sigma_yy ************ C 136 Eigenvector sigma_yy -0.1177 0.3869 -0.9146 C 136 Eigenvalue sigma_zz ************ C 136 Eigenvector sigma_zz -0.5080 0.7679 0.3902 C 136 Anisotropy: ************ ============ Atom: C 137 ============ C 137 Coordinates 10.005 -6.602 1.248 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 137 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 137 Eigenvalue sigma_xx ************ C 137 Eigenvector sigma_xx 0.8712 0.4876 0.0579 C 137 Eigenvalue sigma_yy ************ C 137 Eigenvector sigma_yy -0.4694 0.7926 0.3890 C 137 Eigenvalue sigma_zz ************ C 137 Eigenvector sigma_zz 0.1438 -0.3661 0.9194 C 137 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 137 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 137 Eigenvalue sigma_xx ************ C 137 Eigenvector sigma_xx 0.6246 0.7363 0.2604 C 137 Eigenvalue sigma_yy ************ C 137 Eigenvector sigma_yy -0.6443 0.6742 -0.3609 C 137 Eigenvalue sigma_zz ************ C 137 Eigenvector sigma_zz -0.4413 0.0577 0.8955 C 137 Anisotropy: ************ J-coupling Paramagnetic 0.0712 0.0152 -0.0094 0.0020 0.0330 0.0088 0.0046 -0.0236 0.2265 C 137 Isotropic: 0.1102 10^19kg m^-2 s^-2 A^-2 C 137 Eigenvalue sigma_xx 0.0309 C 137 Eigenvector sigma_xx -0.2073 0.9777 0.0346 C 137 Eigenvalue sigma_yy 0.0729 C 137 Eigenvector sigma_yy 0.9781 0.2065 0.0251 C 137 Eigenvalue sigma_zz 0.2268 C 137 Eigenvector sigma_zz -0.0174 -0.0390 0.9991 C 137 Anisotropy: 0.1749 J-coupling Diamagnetic -0.0201 -0.0032 -0.0034 -0.0044 -0.0133 -0.0009 0.0021 -0.0057 -0.1000 C 137 Isotropic: -0.0445 10^19kg m^-2 s^-2 A^-2 C 137 Eigenvalue sigma_xx -0.0115 C 137 Eigenvector sigma_xx -0.4013 0.9154 -0.0309 C 137 Eigenvalue sigma_yy -0.0218 C 137 Eigenvector sigma_yy 0.9159 0.4006 -0.0245 C 137 Eigenvalue sigma_zz -0.1001 C 137 Eigenvector sigma_zz 0.0101 0.0381 0.9992 C 137 Anisotropy: -0.0835 J-coupling Total ************************************ ************************************ ************************************ C 137 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 137 Eigenvalue sigma_xx ************ C 137 Eigenvector sigma_xx 0.6305 0.7311 0.2605 C 137 Eigenvalue sigma_yy ************ C 137 Eigenvector sigma_yy -0.4602 0.6225 -0.6331 C 137 Eigenvalue sigma_zz ************ C 137 Eigenvector sigma_zz -0.6250 0.2792 0.7289 C 137 Anisotropy: ************ ============ Atom: C 138 ============ C 138 Coordinates 9.350 -7.351 2.200 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 138 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 138 Eigenvalue sigma_xx ************ C 138 Eigenvector sigma_xx 0.8423 0.5334 0.0773 C 138 Eigenvalue sigma_yy ************ C 138 Eigenvector sigma_yy -0.5181 0.7618 0.3888 C 138 Eigenvalue sigma_zz ************ C 138 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 C 138 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 138 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 138 Eigenvalue sigma_xx ************ C 138 Eigenvector sigma_xx -0.6444 -0.6941 -0.3210 C 138 Eigenvalue sigma_yy ************ C 138 Eigenvector sigma_yy 0.7616 -0.6205 -0.1870 C 138 Eigenvalue sigma_zz ************ C 138 Eigenvector sigma_zz 0.0694 0.3650 -0.9284 C 138 Anisotropy: ************ J-coupling Paramagnetic 0.0022 0.0177 0.0092 0.0122 0.0492 0.0056 0.0237 -0.0089 0.1231 C 138 Isotropic: 0.0581 10^19kg m^-2 s^-2 A^-2 C 138 Eigenvalue sigma_xx -0.0042 C 138 Eigenvector sigma_xx -0.9541 0.2712 0.1268 C 138 Eigenvalue sigma_yy 0.0534 C 138 Eigenvector sigma_yy 0.2682 0.9625 -0.0407 C 138 Eigenvalue sigma_zz 0.1253 C 138 Eigenvector sigma_zz 0.1331 0.0048 0.9911 C 138 Anisotropy: 0.1007 J-coupling Diamagnetic 0.0032 -0.0132 -0.0092 -0.0046 -0.0298 0.0003 -0.0062 0.0002 -0.0755 C 138 Isotropic: -0.0340 10^19kg m^-2 s^-2 A^-2 C 138 Eigenvalue sigma_xx 0.0061 C 138 Eigenvector sigma_xx -0.9662 0.2406 0.0924 C 138 Eigenvalue sigma_yy -0.0320 C 138 Eigenvector sigma_yy 0.2382 0.9705 -0.0361 C 138 Eigenvalue sigma_zz -0.0763 C 138 Eigenvector sigma_zz 0.0984 0.0129 0.9951 C 138 Anisotropy: -0.0633 J-coupling Total ************************************ ************************************ ************************************ C 138 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 138 Eigenvalue sigma_xx ************ C 138 Eigenvector sigma_xx 0.7134 0.5385 0.4484 C 138 Eigenvalue sigma_yy ************ C 138 Eigenvector sigma_yy 0.0287 0.6169 -0.7865 C 138 Eigenvalue sigma_zz ************ C 138 Eigenvector sigma_zz -0.7001 0.5740 0.4247 C 138 Anisotropy: ************ ============ Atom: C 139 ============ C 139 Coordinates 11.371 -6.552 1.291 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 139 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 139 Eigenvalue sigma_xx ************ C 139 Eigenvector sigma_xx 0.8421 0.5338 0.0775 C 139 Eigenvalue sigma_yy ************ C 139 Eigenvector sigma_yy -0.5185 0.7615 0.3888 C 139 Eigenvalue sigma_zz ************ C 139 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 C 139 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 139 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 139 Eigenvalue sigma_xx ************ C 139 Eigenvector sigma_xx -0.9149 -0.3956 -0.0804 C 139 Eigenvalue sigma_yy ************ C 139 Eigenvector sigma_yy 0.0564 -0.3224 0.9449 C 139 Eigenvalue sigma_zz ************ C 139 Eigenvector sigma_zz -0.3997 0.8600 0.3173 C 139 Anisotropy: ************ J-coupling Paramagnetic 0.1121 0.0200 -0.0146 0.0064 -0.0107 0.0107 0.0082 -0.0343 0.2596 C 139 Isotropic: 0.1203 10^19kg m^-2 s^-2 A^-2 C 139 Eigenvalue sigma_xx -0.0125 C 139 Eigenvector sigma_xx -0.1042 0.9937 0.0420 C 139 Eigenvalue sigma_yy 0.1134 C 139 Eigenvector sigma_yy 0.9942 0.1030 0.0300 C 139 Eigenvalue sigma_zz 0.2602 C 139 Eigenvector sigma_zz -0.0255 -0.0449 0.9987 C 139 Anisotropy: 0.2098 J-coupling Diamagnetic -0.0346 -0.0033 -0.0039 -0.0085 0.0270 -0.0029 -0.0014 -0.0073 -0.0979 C 139 Isotropic: -0.0352 10^19kg m^-2 s^-2 A^-2 C 139 Eigenvalue sigma_xx 0.0278 C 139 Eigenvector sigma_xx -0.0924 0.9950 -0.0383 C 139 Eigenvalue sigma_yy -0.0350 C 139 Eigenvector sigma_yy 0.9947 0.0904 -0.0496 C 139 Eigenvalue sigma_zz -0.0983 C 139 Eigenvector sigma_zz 0.0459 0.0427 0.9980 C 139 Anisotropy: -0.0947 J-coupling Total ************************************ ************************************ ************************************ C 139 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 139 Eigenvalue sigma_xx ************ C 139 Eigenvector sigma_xx 0.8867 0.2945 0.3564 C 139 Eigenvalue sigma_yy ************ C 139 Eigenvector sigma_yy -0.1774 -0.4952 0.8505 C 139 Eigenvalue sigma_zz ************ C 139 Eigenvector sigma_zz 0.4270 -0.8174 -0.3868 C 139 Anisotropy: ************ ============ Atom: C 140 ============ C 140 Coordinates 12.089 -7.239 2.228 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 140 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 140 Eigenvalue sigma_xx ************ C 140 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 140 Eigenvalue sigma_yy ************ C 140 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 140 Eigenvalue sigma_zz ************ C 140 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 140 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 140 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 140 Eigenvalue sigma_xx ************ C 140 Eigenvector sigma_xx 0.8690 0.4846 0.1001 C 140 Eigenvalue sigma_yy ************ C 140 Eigenvector sigma_yy -0.0857 0.3466 -0.9341 C 140 Eigenvalue sigma_zz ************ C 140 Eigenvector sigma_zz -0.4874 0.8031 0.3428 C 140 Anisotropy: ************ J-coupling Paramagnetic 0.0303 0.0454 -0.0125 0.0379 -0.0424 0.0057 0.0391 -0.0354 0.1377 C 140 Isotropic: 0.0419 10^19kg m^-2 s^-2 A^-2 C 140 Eigenvalue sigma_xx 0.0488 C 140 Eigenvector sigma_xx 0.9037 0.4232 -0.0643 C 140 Eigenvalue sigma_yy -0.0632 C 140 Eigenvector sigma_yy -0.4167 0.9041 0.0944 C 140 Eigenvalue sigma_zz 0.1399 C 140 Eigenvector sigma_zz 0.0981 -0.0585 0.9935 C 140 Anisotropy: 0.1470 J-coupling Diamagnetic -0.0133 -0.0109 -0.0107 -0.0196 0.0474 0.0006 -0.0221 0.0054 -0.0575 C 140 Isotropic: -0.0078 10^19kg m^-2 s^-2 A^-2 C 140 Eigenvalue sigma_xx -0.0119 C 140 Eigenvector sigma_xx -0.9158 -0.2511 0.3136 C 140 Eigenvalue sigma_yy 0.0514 C 140 Eigenvector sigma_yy -0.2437 0.9678 0.0632 C 140 Eigenvalue sigma_zz -0.0630 C 140 Eigenvector sigma_zz 0.3194 0.0185 0.9475 C 140 Anisotropy: -0.0827 J-coupling Total ************************************ ************************************ ************************************ C 140 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 140 Eigenvalue sigma_xx ************ C 140 Eigenvector sigma_xx 0.8494 0.5250 0.0537 C 140 Eigenvalue sigma_yy ************ C 140 Eigenvector sigma_yy -0.1609 0.3547 -0.9210 C 140 Eigenvalue sigma_zz ************ C 140 Eigenvector sigma_zz -0.5026 0.7737 0.3857 C 140 Anisotropy: ************ ============ Atom: C 141 ============ C 141 Coordinates 11.439 -7.989 3.173 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 141 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 141 Eigenvalue sigma_xx ************ C 141 Eigenvector sigma_xx 0.8415 0.5345 0.0779 C 141 Eigenvalue sigma_yy ************ C 141 Eigenvector sigma_yy -0.5194 0.7610 0.3888 C 141 Eigenvalue sigma_zz ************ C 141 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 141 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 141 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 141 Eigenvalue sigma_xx ************ C 141 Eigenvector sigma_xx 0.8935 0.4452 0.0596 C 141 Eigenvalue sigma_yy ************ C 141 Eigenvector sigma_yy -0.0925 0.3120 -0.9456 C 141 Eigenvalue sigma_zz ************ C 141 Eigenvector sigma_zz -0.4395 0.8393 0.3199 C 141 Anisotropy: ************ J-coupling Paramagnetic -0.0076 0.0398 0.0114 0.0444 0.0041 -0.0032 0.0735 -0.0467 0.1051 C 141 Isotropic: 0.0339 10^19kg m^-2 s^-2 A^-2 C 141 Eigenvalue sigma_xx 0.0399 C 141 Eigenvector sigma_xx 0.6106 0.7861 -0.0965 C 141 Eigenvalue sigma_yy -0.0586 C 141 Eigenvector sigma_yy -0.7398 0.6096 0.2849 C 141 Eigenvalue sigma_zz 0.1203 C 141 Eigenvector sigma_zz 0.2828 -0.1025 0.9537 C 141 Anisotropy: 0.1297 J-coupling Diamagnetic 0.0058 -0.0181 -0.0195 -0.0133 0.0115 0.0040 -0.0365 0.0177 -0.0348 C 141 Isotropic: -0.0058 10^19kg m^-2 s^-2 A^-2 C 141 Eigenvalue sigma_xx -0.0036 C 141 Eigenvector sigma_xx 0.5762 0.7797 -0.2451 C 141 Eigenvalue sigma_yy 0.0352 C 141 Eigenvector sigma_yy 0.6873 -0.6245 -0.3710 C 141 Eigenvalue sigma_zz -0.0492 C 141 Eigenvector sigma_zz -0.4423 0.0453 -0.8957 C 141 Anisotropy: -0.0650 J-coupling Total ************************************ ************************************ ************************************ C 141 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 141 Eigenvalue sigma_xx ************ C 141 Eigenvector sigma_xx 0.8909 0.4481 0.0737 C 141 Eigenvalue sigma_yy ************ C 141 Eigenvector sigma_yy -0.0968 0.3460 -0.9332 C 141 Eigenvalue sigma_zz ************ C 141 Eigenvector sigma_zz -0.4437 0.8243 0.3516 C 141 Anisotropy: ************ ============ Atom: C 142 ============ C 142 Coordinates 10.084 -8.042 3.155 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 142 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 142 Eigenvalue sigma_xx ************ C 142 Eigenvector sigma_xx 0.8415 0.5346 0.0779 C 142 Eigenvalue sigma_yy ************ C 142 Eigenvector sigma_yy -0.5194 0.7610 0.3888 C 142 Eigenvalue sigma_zz ************ C 142 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 C 142 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 142 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 142 Eigenvalue sigma_xx ************ C 142 Eigenvector sigma_xx 0.5266 0.8086 0.2623 C 142 Eigenvalue sigma_yy ************ C 142 Eigenvector sigma_yy 0.1349 -0.3842 0.9134 C 142 Eigenvalue sigma_zz ************ C 142 Eigenvector sigma_zz -0.8393 0.4456 0.3114 C 142 Anisotropy: ************ J-coupling Paramagnetic -0.0144 0.0317 0.0125 0.0237 0.0438 0.0012 0.0458 -0.0232 0.1030 C 142 Isotropic: 0.0441 10^19kg m^-2 s^-2 A^-2 C 142 Eigenvalue sigma_xx -0.0327 C 142 Eigenvector sigma_xx -0.9055 0.3604 0.2238 C 142 Eigenvalue sigma_yy 0.0549 C 142 Eigenvector sigma_yy 0.3678 0.9299 -0.0095 C 142 Eigenvalue sigma_zz 0.1102 C 142 Eigenvector sigma_zz 0.2116 -0.0737 0.9746 C 142 Anisotropy: 0.0991 J-coupling Diamagnetic 0.0078 -0.0184 -0.0179 -0.0055 -0.0226 0.0013 -0.0245 0.0098 -0.0518 C 142 Isotropic: -0.0222 10^19kg m^-2 s^-2 A^-2 C 142 Eigenvalue sigma_xx 0.0187 C 142 Eigenvector sigma_xx -0.9061 0.3021 0.2960 C 142 Eigenvalue sigma_yy -0.0266 C 142 Eigenvector sigma_yy 0.3026 0.9520 -0.0453 C 142 Eigenvalue sigma_zz -0.0587 C 142 Eigenvector sigma_zz 0.2955 -0.0485 0.9541 C 142 Anisotropy: -0.0547 J-coupling Total ************************************ ************************************ ************************************ C 142 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 142 Eigenvalue sigma_xx ************ C 142 Eigenvector sigma_xx 0.5778 0.7719 0.2651 C 142 Eigenvalue sigma_yy ************ C 142 Eigenvector sigma_yy -0.1207 0.4021 -0.9076 C 142 Eigenvalue sigma_zz ************ C 142 Eigenvector sigma_zz -0.8072 0.4925 0.3255 C 142 Anisotropy: ************ ============ Atom: C 143 ============ C 143 Coordinates 10.342 -3.316 0.060 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 143 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 143 Eigenvalue sigma_xx ************ C 143 Eigenvector sigma_xx 0.8431 0.5322 0.0768 C 143 Eigenvalue sigma_yy ************ C 143 Eigenvector sigma_yy -0.5168 0.7627 0.3888 C 143 Eigenvalue sigma_zz ************ C 143 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 C 143 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 143 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 143 Eigenvalue sigma_xx ************ C 143 Eigenvector sigma_xx -0.9852 0.0127 0.1711 C 143 Eigenvalue sigma_yy ************ C 143 Eigenvector sigma_yy -0.0632 -0.9539 -0.2934 C 143 Eigenvalue sigma_zz ************ C 143 Eigenvector sigma_zz 0.1595 -0.2998 0.9406 C 143 Anisotropy: ************ J-coupling Paramagnetic -0.0791 -0.0244 -0.0390 -0.0527 0.0846 -0.0044 -0.0259 -0.0061 0.1474 C 143 Isotropic: 0.0509 10^19kg m^-2 s^-2 A^-2 C 143 Eigenvalue sigma_xx -0.0922 C 143 Eigenvector sigma_xx 0.9672 0.2149 0.1355 C 143 Eigenvalue sigma_yy 0.0931 C 143 Eigenvector sigma_yy 0.2124 -0.9766 0.0324 C 143 Eigenvalue sigma_zz 0.1519 C 143 Eigenvector sigma_zz -0.1393 0.0026 0.9902 C 143 Anisotropy: 0.1515 J-coupling Diamagnetic 0.0555 0.0216 0.0117 0.0230 -0.0266 0.0037 0.0063 -0.0010 -0.0617 C 143 Isotropic: -0.0109 10^19kg m^-2 s^-2 A^-2 C 143 Eigenvalue sigma_xx -0.0322 C 143 Eigenvector sigma_xx 0.2436 -0.9694 0.0301 C 143 Eigenvalue sigma_yy 0.0618 C 143 Eigenvector sigma_yy 0.9667 0.2452 0.0731 C 143 Eigenvalue sigma_zz -0.0624 C 143 Eigenvector sigma_zz -0.0783 0.0113 0.9969 C 143 Anisotropy: -0.0772 J-coupling Total ************************************ ************************************ ************************************ C 143 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 143 Eigenvalue sigma_xx ************ C 143 Eigenvector sigma_xx 0.9210 0.3498 -0.1715 C 143 Eigenvalue sigma_yy ************ C 143 Eigenvector sigma_yy -0.3126 0.4011 -0.8610 C 143 Eigenvalue sigma_zz ************ C 143 Eigenvector sigma_zz -0.2324 0.8466 0.4788 C 143 Anisotropy: ************ ============ Atom: C 144 ============ C 144 Coordinates 10.950 -4.688 -1.782 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 144 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 144 Eigenvalue sigma_xx ************ C 144 Eigenvector sigma_xx 0.8428 0.5327 0.0770 C 144 Eigenvalue sigma_yy ************ C 144 Eigenvector sigma_yy -0.5174 0.7623 0.3888 C 144 Eigenvalue sigma_zz ************ C 144 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 144 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 144 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 144 Eigenvalue sigma_xx ************ C 144 Eigenvector sigma_xx -0.9332 -0.3188 -0.1657 C 144 Eigenvalue sigma_yy ************ C 144 Eigenvector sigma_yy 0.3588 -0.8037 -0.4747 C 144 Eigenvalue sigma_zz ************ C 144 Eigenvector sigma_zz -0.0181 0.5025 -0.8644 C 144 Anisotropy: ************ J-coupling Paramagnetic 0.0005 -0.0186 -0.0548 -0.0499 0.0561 -0.0232 -0.0722 -0.0205 0.0996 C 144 Isotropic: 0.0521 10^19kg m^-2 s^-2 A^-2 C 144 Eigenvalue sigma_xx -0.0464 C 144 Eigenvector sigma_xx -0.8319 -0.3666 -0.4167 C 144 Eigenvalue sigma_yy 0.0717 C 144 Eigenvector sigma_yy 0.3612 -0.9276 0.0951 C 144 Eigenvalue sigma_zz 0.1309 C 144 Eigenvector sigma_zz 0.4214 0.0714 -0.9041 C 144 Anisotropy: 0.1182 J-coupling Diamagnetic -0.0010 0.0152 0.0260 0.0264 -0.0140 0.0131 0.0397 0.0123 -0.0538 C 144 Isotropic: -0.0229 10^19kg m^-2 s^-2 A^-2 C 144 Eigenvalue sigma_xx -0.0277 C 144 Eigenvector sigma_xx 0.4683 -0.8674 0.1682 C 144 Eigenvalue sigma_yy 0.0286 C 144 Eigenvector sigma_yy -0.7782 -0.4950 -0.3865 C 144 Eigenvalue sigma_zz -0.0697 C 144 Eigenvector sigma_zz 0.4185 0.0501 -0.9068 C 144 Anisotropy: -0.0701 J-coupling Total ************************************ ************************************ ************************************ C 144 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 144 Eigenvalue sigma_xx ************ C 144 Eigenvector sigma_xx -0.8537 -0.5163 0.0674 C 144 Eigenvalue sigma_yy ************ C 144 Eigenvector sigma_yy 0.2571 -0.3054 0.9168 C 144 Eigenvalue sigma_zz ************ C 144 Eigenvector sigma_zz 0.4528 -0.8001 -0.3935 C 144 Anisotropy: ************ ============ Atom: C 145 ============ C 145 Coordinates 11.875 -3.747 -2.180 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 145 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 145 Eigenvalue sigma_xx ************ C 145 Eigenvector sigma_xx 0.8450 0.5293 0.0756 C 145 Eigenvalue sigma_yy ************ C 145 Eigenvector sigma_yy -0.5138 0.7647 0.3889 C 145 Eigenvalue sigma_zz ************ C 145 Eigenvector sigma_zz 0.1481 -0.3674 0.9182 C 145 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 145 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 145 Eigenvalue sigma_xx ************ C 145 Eigenvector sigma_xx 0.9795 0.1973 -0.0394 C 145 Eigenvalue sigma_yy ************ C 145 Eigenvector sigma_yy -0.1614 0.8875 0.4317 C 145 Eigenvalue sigma_zz ************ C 145 Eigenvector sigma_zz 0.1202 -0.4165 0.9012 C 145 Anisotropy: ************ J-coupling Paramagnetic -0.0060 -0.0262 -0.0880 -0.0813 0.0676 -0.0337 -0.1351 -0.0243 0.0877 C 145 Isotropic: 0.0497 10^19kg m^-2 s^-2 A^-2 C 145 Eigenvalue sigma_xx 0.0890 C 145 Eigenvector sigma_xx 0.2410 -0.9386 0.2467 C 145 Eigenvalue sigma_yy -0.1020 C 145 Eigenvector sigma_yy 0.7879 0.3377 0.5149 C 145 Eigenvalue sigma_zz 0.1622 C 145 Eigenvector sigma_zz -0.5666 0.0703 0.8210 C 145 Anisotropy: 0.1687 J-coupling Diamagnetic 0.0123 0.0164 0.0361 0.0325 -0.0016 0.0212 0.0591 0.0217 -0.0145 C 145 Isotropic: -0.0013 10^19kg m^-2 s^-2 A^-2 C 145 Eigenvalue sigma_xx -0.0175 C 145 Eigenvector sigma_xx 0.3909 -0.8950 0.2151 C 145 Eigenvalue sigma_yy -0.0507 C 145 Eigenvector sigma_yy -0.5863 -0.0619 0.8078 C 145 Eigenvalue sigma_zz 0.0643 C 145 Eigenvector sigma_zz 0.7096 0.4418 0.5489 C 145 Anisotropy: 0.0984 J-coupling Total ************************************ ************************************ ************************************ C 145 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 145 Eigenvalue sigma_xx ************ C 145 Eigenvector sigma_xx 0.9694 0.2455 -0.0079 C 145 Eigenvalue sigma_yy ************ C 145 Eigenvector sigma_yy -0.2144 0.8614 0.4605 C 145 Eigenvalue sigma_zz ************ C 145 Eigenvector sigma_zz 0.1199 -0.4447 0.8876 C 145 Anisotropy: ************ ============ Atom: C 146 ============ C 146 Coordinates 12.033 -2.592 -1.427 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 146 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 146 Eigenvalue sigma_xx ************ C 146 Eigenvector sigma_xx 0.8408 0.5356 0.0783 C 146 Eigenvalue sigma_yy ************ C 146 Eigenvector sigma_yy -0.5205 0.7602 0.3888 C 146 Eigenvalue sigma_zz ************ C 146 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 146 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 146 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 146 Eigenvalue sigma_xx ************ C 146 Eigenvector sigma_xx 0.9889 0.0982 -0.1115 C 146 Eigenvalue sigma_yy ************ C 146 Eigenvector sigma_yy -0.0522 0.9322 0.3582 C 146 Eigenvalue sigma_zz ************ C 146 Eigenvector sigma_zz 0.1391 -0.3484 0.9270 C 146 Anisotropy: ************ J-coupling Paramagnetic -0.0991 -0.0256 -0.1314 -0.0625 0.0965 -0.0642 -0.1386 -0.0510 0.0742 C 146 Isotropic: 0.0239 10^19kg m^-2 s^-2 A^-2 C 146 Eigenvalue sigma_xx 0.0962 C 146 Eigenvector sigma_xx -0.4154 0.8502 0.3233 C 146 Eigenvalue sigma_yy 0.1639 C 146 Eigenvector sigma_yy -0.3379 -0.4743 0.8129 C 146 Eigenvalue sigma_zz -0.1884 C 146 Eigenvector sigma_zz -0.8445 -0.2285 -0.4843 C 146 Anisotropy: -0.3184 J-coupling Diamagnetic 0.0752 0.0184 0.0497 0.0339 0.0023 0.0186 0.0685 0.0163 0.0057 C 146 Isotropic: 0.0277 10^19kg m^-2 s^-2 A^-2 C 146 Eigenvalue sigma_xx -0.0061 C 146 Eigenvector sigma_xx 0.2735 -0.9606 0.0490 C 146 Eigenvalue sigma_yy -0.0283 C 146 Eigenvector sigma_yy -0.4762 -0.0909 0.8746 C 146 Eigenvalue sigma_zz 0.1175 C 146 Eigenvector sigma_zz 0.8357 0.2625 0.4823 C 146 Anisotropy: 0.1347 J-coupling Total ************************************ ************************************ ************************************ C 146 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 146 Eigenvalue sigma_xx ************ C 146 Eigenvector sigma_xx 0.6250 0.7546 0.1998 C 146 Eigenvalue sigma_yy ************ C 146 Eigenvector sigma_yy -0.7668 0.5457 0.3378 C 146 Eigenvalue sigma_zz ************ C 146 Eigenvector sigma_zz 0.1459 -0.3644 0.9198 C 146 Anisotropy: ************ ============ Atom: C 147 ============ C 147 Coordinates 11.265 -2.365 -0.329 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 147 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 147 Eigenvalue sigma_xx ************ C 147 Eigenvector sigma_xx 0.8408 0.5357 0.0784 C 147 Eigenvalue sigma_yy ************ C 147 Eigenvector sigma_yy -0.5206 0.7602 0.3888 C 147 Eigenvalue sigma_zz ************ C 147 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 147 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 147 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 147 Eigenvalue sigma_xx ************ C 147 Eigenvector sigma_xx -0.9243 0.2064 0.3211 C 147 Eigenvalue sigma_yy ************ C 147 Eigenvector sigma_yy 0.2140 0.9768 -0.0119 C 147 Eigenvalue sigma_zz ************ C 147 Eigenvector sigma_zz 0.3161 -0.0578 0.9470 C 147 Anisotropy: ************ J-coupling Paramagnetic -0.1426 -0.0297 -0.0908 -0.0600 0.1258 -0.0153 -0.0700 -0.0140 0.1519 C 147 Isotropic: 0.0450 10^19kg m^-2 s^-2 A^-2 C 147 Eigenvalue sigma_xx 0.1331 C 147 Eigenvector sigma_xx 0.1706 -0.9847 -0.0357 C 147 Eigenvalue sigma_yy -0.1706 C 147 Eigenvector sigma_yy 0.9566 0.1569 0.2456 C 147 Eigenvalue sigma_zz 0.1726 C 147 Eigenvector sigma_zz -0.2363 -0.0761 0.9687 C 147 Anisotropy: 0.1914 J-coupling Diamagnetic 0.1023 0.0193 0.0294 0.0216 -0.0126 0.0072 0.0225 0.0033 -0.0329 C 147 Isotropic: 0.0189 10^19kg m^-2 s^-2 A^-2 C 147 Eigenvalue sigma_xx -0.0161 C 147 Eigenvector sigma_xx 0.1773 -0.9836 -0.0329 C 147 Eigenvalue sigma_yy -0.0378 C 147 Eigenvector sigma_yy 0.1727 0.0640 -0.9829 C 147 Eigenvalue sigma_zz 0.1107 C 147 Eigenvector sigma_zz 0.9689 0.1685 0.1812 C 147 Anisotropy: 0.1377 J-coupling Total ************************************ ************************************ ************************************ C 147 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 147 Eigenvalue sigma_xx ************ C 147 Eigenvector sigma_xx 0.9195 -0.2277 -0.3203 C 147 Eigenvalue sigma_yy ************ C 147 Eigenvector sigma_yy 0.2485 0.9683 0.0251 C 147 Eigenvalue sigma_zz ************ C 147 Eigenvector sigma_zz -0.3045 0.1026 -0.9470 C 147 Anisotropy: ************ ============ Atom: C 148 ============ C 148 Coordinates 7.908 -6.669 -2.312 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 148 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 148 Eigenvalue sigma_xx ************ C 148 Eigenvector sigma_xx 0.8430 0.5324 0.0769 C 148 Eigenvalue sigma_yy ************ C 148 Eigenvector sigma_yy -0.5170 0.7626 0.3888 C 148 Eigenvalue sigma_zz ************ C 148 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 C 148 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 148 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 148 Eigenvalue sigma_xx ************ C 148 Eigenvector sigma_xx -0.3381 -0.2448 0.9087 C 148 Eigenvalue sigma_yy ************ C 148 Eigenvector sigma_yy -0.1381 -0.9422 -0.3052 C 148 Eigenvalue sigma_zz ************ C 148 Eigenvector sigma_zz 0.9309 -0.2287 0.2847 C 148 Anisotropy: ************ J-coupling Paramagnetic 0.0410 -0.0010 -0.0063 -0.0023 0.0707 0.0083 -0.0206 0.0059 0.1250 C 148 Isotropic: 0.0789 10^19kg m^-2 s^-2 A^-2 C 148 Eigenvalue sigma_xx 0.0389 C 148 Eigenvector sigma_xx -0.9880 -0.0177 -0.1533 C 148 Eigenvalue sigma_yy 0.0698 C 148 Eigenvector sigma_yy 0.0019 0.9920 -0.1266 C 148 Eigenvalue sigma_zz 0.1280 C 148 Eigenvector sigma_zz -0.1543 0.1253 0.9800 C 148 Anisotropy: 0.0736 J-coupling Diamagnetic -0.0185 -0.0026 0.0041 0.0009 -0.0483 -0.0017 0.0160 0.0015 -0.0748 C 148 Isotropic: -0.0472 10^19kg m^-2 s^-2 A^-2 C 148 Eigenvalue sigma_xx -0.0168 C 148 Eigenvector sigma_xx -0.9849 0.0278 -0.1708 C 148 Eigenvalue sigma_yy -0.0484 C 148 Eigenvector sigma_yy 0.0269 0.9996 0.0077 C 148 Eigenvalue sigma_zz -0.0765 C 148 Eigenvector sigma_zz -0.1709 -0.0030 0.9853 C 148 Anisotropy: -0.0440 J-coupling Total ************************************ ************************************ ************************************ C 148 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 148 Eigenvalue sigma_xx ************ C 148 Eigenvector sigma_xx 0.0445 -0.2502 0.9672 C 148 Eigenvalue sigma_yy ************ C 148 Eigenvector sigma_yy 0.2149 0.9479 0.2353 C 148 Eigenvalue sigma_zz ************ C 148 Eigenvector sigma_zz -0.9756 0.1974 0.0960 C 148 Anisotropy: ************ ============ Atom: C 149 ============ C 149 Coordinates 9.651 -8.035 -1.489 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 149 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 149 Eigenvalue sigma_xx ************ C 149 Eigenvector sigma_xx 0.8432 0.5321 0.0768 C 149 Eigenvalue sigma_yy ************ C 149 Eigenvector sigma_yy -0.5167 0.7628 0.3888 C 149 Eigenvalue sigma_zz ************ C 149 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 C 149 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 149 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 149 Eigenvalue sigma_xx ************ C 149 Eigenvector sigma_xx 0.3686 -0.5371 0.7587 C 149 Eigenvalue sigma_yy ************ C 149 Eigenvector sigma_yy 0.3910 0.8301 0.3976 C 149 Eigenvalue sigma_zz ************ C 149 Eigenvector sigma_zz -0.8433 0.1501 0.5160 C 149 Anisotropy: ************ J-coupling Paramagnetic 0.0010 0.0311 -0.0325 0.0138 0.0697 0.0164 -0.0427 0.0109 0.1260 C 149 Isotropic: 0.0656 10^19kg m^-2 s^-2 A^-2 C 149 Eigenvalue sigma_xx -0.0168 C 149 Eigenvector sigma_xx 0.9210 -0.2814 0.2693 C 149 Eigenvalue sigma_yy 0.0763 C 149 Eigenvector sigma_yy 0.3012 0.9530 -0.0343 C 149 Eigenvalue sigma_zz 0.1373 C 149 Eigenvector sigma_zz 0.2469 -0.1127 -0.9625 C 149 Anisotropy: 0.1075 J-coupling Diamagnetic 0.0022 -0.0135 0.0143 -0.0081 -0.0347 -0.0044 0.0253 -0.0033 -0.0672 C 149 Isotropic: -0.0333 10^19kg m^-2 s^-2 A^-2 C 149 Eigenvalue sigma_xx 0.0103 C 149 Eigenvector sigma_xx -0.9362 0.2458 -0.2511 C 149 Eigenvalue sigma_yy -0.0376 C 149 Eigenvector sigma_yy 0.2440 0.9690 0.0387 C 149 Eigenvalue sigma_zz -0.0725 C 149 Eigenvector sigma_zz -0.2529 0.0250 0.9672 C 149 Anisotropy: -0.0589 J-coupling Total ************************************ ************************************ ************************************ C 149 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 149 Eigenvalue sigma_xx ************ C 149 Eigenvector sigma_xx -0.1729 0.5878 -0.7903 C 149 Eigenvalue sigma_yy ************ C 149 Eigenvector sigma_yy 0.4593 0.7579 0.4632 C 149 Eigenvalue sigma_zz ************ C 149 Eigenvector sigma_zz -0.8713 0.2829 0.4010 C 149 Anisotropy: ************ ============ Atom: C 150 ============ C 150 Coordinates 9.512 -8.864 -2.605 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 150 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 150 Eigenvalue sigma_xx ************ C 150 Eigenvector sigma_xx 0.8409 0.5354 0.0783 C 150 Eigenvalue sigma_yy ************ C 150 Eigenvector sigma_yy -0.5203 0.7603 0.3888 C 150 Eigenvalue sigma_zz ************ C 150 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 150 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 150 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 150 Eigenvalue sigma_xx ************ C 150 Eigenvector sigma_xx 0.4787 -0.4960 0.7244 C 150 Eigenvalue sigma_yy ************ C 150 Eigenvector sigma_yy -0.8716 -0.1694 0.4600 C 150 Eigenvalue sigma_zz ************ C 150 Eigenvector sigma_zz 0.1055 0.8516 0.5134 C 150 Anisotropy: ************ J-coupling Paramagnetic 0.0039 0.0296 -0.0416 0.0132 0.1001 0.0175 -0.0620 0.0189 0.1096 C 150 Isotropic: 0.0712 10^19kg m^-2 s^-2 A^-2 C 150 Eigenvalue sigma_xx -0.0231 C 150 Eigenvector sigma_xx 0.8999 -0.2127 0.3807 C 150 Eigenvalue sigma_yy 0.1033 C 150 Eigenvector sigma_yy 0.3037 0.9322 -0.1969 C 150 Eigenvalue sigma_zz 0.1334 C 150 Eigenvector sigma_zz 0.3130 -0.2928 -0.9035 C 150 Anisotropy: 0.0933 J-coupling Diamagnetic -0.0009 -0.0131 0.0190 -0.0041 -0.0564 -0.0027 0.0395 -0.0096 -0.0581 C 150 Isotropic: -0.0385 10^19kg m^-2 s^-2 A^-2 C 150 Eigenvalue sigma_xx 0.0129 C 150 Eigenvector sigma_xx -0.9102 0.1473 -0.3872 C 150 Eigenvalue sigma_yy -0.0575 C 150 Eigenvector sigma_yy 0.2024 0.9736 -0.1053 C 150 Eigenvalue sigma_zz -0.0708 C 150 Eigenvector sigma_zz -0.3615 0.1742 0.9160 C 150 Anisotropy: -0.0485 J-coupling Total ************************************ ************************************ ************************************ C 150 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 150 Eigenvalue sigma_xx ************ C 150 Eigenvector sigma_xx 0.3096 0.9356 0.1696 C 150 Eigenvalue sigma_yy ************ C 150 Eigenvector sigma_yy -0.9138 0.2435 0.3250 C 150 Eigenvalue sigma_zz ************ C 150 Eigenvector sigma_zz 0.2628 -0.2557 0.9304 C 150 Anisotropy: ************ ============ Atom: C 151 ============ C 151 Coordinates 8.591 -8.576 -3.565 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 151 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 151 Eigenvalue sigma_xx ************ C 151 Eigenvector sigma_xx 0.8409 0.5355 0.0783 C 151 Eigenvalue sigma_yy ************ C 151 Eigenvector sigma_yy -0.5204 0.7603 0.3888 C 151 Eigenvalue sigma_zz ************ C 151 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 C 151 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 151 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 151 Eigenvalue sigma_xx ************ C 151 Eigenvector sigma_xx -0.9529 -0.1982 0.2296 C 151 Eigenvalue sigma_yy ************ C 151 Eigenvector sigma_yy 0.2969 -0.4543 0.8400 C 151 Eigenvalue sigma_zz ************ C 151 Eigenvector sigma_zz -0.0622 0.8685 0.4917 C 151 Anisotropy: ************ J-coupling Paramagnetic 0.0218 0.0094 -0.0175 0.0036 0.0847 0.0099 -0.0296 0.0128 0.0743 C 151 Isotropic: 0.0603 10^19kg m^-2 s^-2 A^-2 C 151 Eigenvalue sigma_xx 0.0114 C 151 Eigenvector sigma_xx 0.9189 -0.1386 0.3692 C 151 Eigenvalue sigma_yy 0.0765 C 151 Eigenvector sigma_yy -0.3681 -0.6376 0.6767 C 151 Eigenvalue sigma_zz 0.0930 C 151 Eigenvector sigma_zz 0.1417 -0.7578 -0.6369 C 151 Anisotropy: 0.0491 J-coupling Diamagnetic -0.0141 -0.0051 0.0094 -0.0023 -0.0543 -0.0016 0.0190 -0.0056 -0.0457 C 151 Isotropic: -0.0380 10^19kg m^-2 s^-2 A^-2 C 151 Eigenvalue sigma_xx -0.0082 C 151 Eigenvector sigma_xx -0.9270 0.1026 -0.3607 C 151 Eigenvalue sigma_yy -0.0503 C 151 Eigenvector sigma_yy -0.3701 -0.4050 0.8360 C 151 Eigenvalue sigma_zz -0.0557 C 151 Eigenvector sigma_zz 0.0604 -0.9085 -0.4134 C 151 Anisotropy: -0.0264 J-coupling Total ************************************ ************************************ ************************************ C 151 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 151 Eigenvalue sigma_xx ************ C 151 Eigenvector sigma_xx -0.9494 -0.2078 0.2353 C 151 Eigenvalue sigma_yy ************ C 151 Eigenvector sigma_yy 0.3054 -0.4379 0.8455 C 151 Eigenvalue sigma_zz ************ C 151 Eigenvector sigma_zz -0.0727 0.8746 0.4793 C 151 Anisotropy: ************ ============ Atom: C 152 ============ C 152 Coordinates 7.778 -7.501 -3.425 A J-coupling Fermi Contact ************************************ ************************************ ************************************ C 152 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 152 Eigenvalue sigma_xx ************ C 152 Eigenvector sigma_xx 0.8420 0.5338 0.0775 C 152 Eigenvalue sigma_yy ************ C 152 Eigenvector sigma_yy -0.5186 0.7615 0.3888 C 152 Eigenvalue sigma_zz ************ C 152 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 C 152 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ C 152 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 152 Eigenvalue sigma_xx ************ C 152 Eigenvector sigma_xx 0.0667 -0.3655 0.9284 C 152 Eigenvalue sigma_yy ************ C 152 Eigenvector sigma_yy 0.9831 -0.1349 -0.1237 C 152 Eigenvalue sigma_zz ************ C 152 Eigenvector sigma_zz 0.1705 0.9210 0.3503 C 152 Anisotropy: ************ J-coupling Paramagnetic 0.0282 -0.0004 -0.0033 -0.0028 0.0692 0.0069 -0.0108 0.0048 0.0741 C 152 Isotropic: 0.0572 10^19kg m^-2 s^-2 A^-2 C 152 Eigenvalue sigma_xx 0.0271 C 152 Eigenvector sigma_xx -0.9892 -0.0180 -0.1456 C 152 Eigenvalue sigma_yy 0.0655 C 152 Eigenvector sigma_yy 0.0618 0.8489 -0.5248 C 152 Eigenvalue sigma_zz 0.0789 C 152 Eigenvector sigma_zz -0.1330 0.5282 0.8387 C 152 Anisotropy: 0.0326 J-coupling Diamagnetic -0.0179 -0.0021 0.0028 0.0014 -0.0459 -0.0021 0.0078 -0.0023 -0.0474 C 152 Isotropic: -0.0371 10^19kg m^-2 s^-2 A^-2 C 152 Eigenvalue sigma_xx -0.0170 C 152 Eigenvector sigma_xx -0.9847 0.0254 -0.1725 C 152 Eigenvalue sigma_yy -0.0447 C 152 Eigenvector sigma_yy 0.1072 0.8685 -0.4839 C 152 Eigenvalue sigma_zz -0.0495 C 152 Eigenvector sigma_zz -0.1376 0.4950 0.8579 C 152 Anisotropy: -0.0187 J-coupling Total ************************************ ************************************ ************************************ C 152 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 C 152 Eigenvalue sigma_xx ************ C 152 Eigenvector sigma_xx 0.1041 -0.3703 0.9231 C 152 Eigenvalue sigma_yy ************ C 152 Eigenvector sigma_yy -0.2511 -0.9078 -0.3358 C 152 Eigenvalue sigma_zz ************ C 152 Eigenvector sigma_zz 0.9623 -0.1969 -0.1875 C 152 Anisotropy: ************ ============ Atom: O 1 ============ O 1 Coordinates -3.536 -0.424 -0.536 A J-coupling Fermi Contact ************************************ ************************************ ************************************ O 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 1 Eigenvalue sigma_xx ************ O 1 Eigenvector sigma_xx 0.8407 0.5357 0.0784 O 1 Eigenvalue sigma_yy ************ O 1 Eigenvector sigma_yy -0.5206 0.7601 0.3888 O 1 Eigenvalue sigma_zz ************ O 1 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 O 1 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ O 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 1 Eigenvalue sigma_xx ************ O 1 Eigenvector sigma_xx 0.8041 0.5680 0.1753 O 1 Eigenvalue sigma_yy ************ O 1 Eigenvector sigma_yy 0.5912 -0.7334 -0.3357 O 1 Eigenvalue sigma_zz ************ O 1 Eigenvector sigma_zz -0.0621 0.3735 -0.9255 O 1 Anisotropy: ************ J-coupling Paramagnetic 0.6045 -1.6414 -1.5885 4.7835 18.7003 4.9266 -0.5792 12.1809 2.8545 O 1 Isotropic: 7.3864 10^19kg m^-2 s^-2 A^-2 O 1 Eigenvalue sigma_xx 1.6113 O 1 Eigenvector sigma_xx 0.8375 0.1811 -0.5155 O 1 Eigenvalue sigma_yy -1.9352 O 1 Eigenvector sigma_yy -0.5445 0.3562 -0.7594 O 1 Eigenvalue sigma_zz 22.4831 O 1 Eigenvector sigma_zz 0.0462 0.9167 0.3969 O 1 Anisotropy: 22.6451 J-coupling Diamagnetic 0.4513 -0.1575 0.4772 -0.0906 -0.1213 -0.0948 0.5214 -0.1591 0.2621 O 1 Isotropic: 0.1974 10^19kg m^-2 s^-2 A^-2 O 1 Eigenvalue sigma_xx -0.1333 O 1 Eigenvector sigma_xx -0.5480 -0.6921 0.4697 O 1 Eigenvalue sigma_yy -0.1701 O 1 Eigenvector sigma_yy 0.3563 -0.7012 -0.6176 O 1 Eigenvalue sigma_zz 0.8956 O 1 Eigenvector sigma_zz 0.7568 -0.1711 0.6309 O 1 Anisotropy: 1.0473 J-coupling Total ************************************ ************************************ ************************************ O 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 1 Eigenvalue sigma_xx ************ O 1 Eigenvector sigma_xx 0.8035 0.5665 0.1828 O 1 Eigenvalue sigma_yy ************ O 1 Eigenvector sigma_yy 0.5928 -0.7331 -0.3334 O 1 Eigenvalue sigma_zz ************ O 1 Eigenvector sigma_zz -0.0548 0.3762 -0.9249 O 1 Anisotropy: ************ ============ Atom: O 2 ============ O 2 Coordinates -3.248 1.216 0.898 A J-coupling Fermi Contact ************************************ ************************************ ************************************ O 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 2 Eigenvalue sigma_xx ************ O 2 Eigenvector sigma_xx 0.8408 0.5356 0.0783 O 2 Eigenvalue sigma_yy ************ O 2 Eigenvector sigma_yy -0.5205 0.7602 0.3888 O 2 Eigenvalue sigma_zz ************ O 2 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 O 2 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ O 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 2 Eigenvalue sigma_xx ************ O 2 Eigenvector sigma_xx 0.1565 -0.7385 0.6558 O 2 Eigenvalue sigma_yy ************ O 2 Eigenvector sigma_yy 0.5282 0.6236 0.5763 O 2 Eigenvalue sigma_zz ************ O 2 Eigenvector sigma_zz 0.8346 -0.2562 -0.4876 O 2 Anisotropy: ************ J-coupling Paramagnetic 0.9310 2.4678 3.6214 3.7136 3.4812 -7.3899 2.1005 5.6011 4.8084 O 2 Isotropic: 3.0735 10^19kg m^-2 s^-2 A^-2 O 2 Eigenvalue sigma_xx -2.3132 O 2 Eigenvector sigma_xx -0.7913 0.4804 0.3782 O 2 Eigenvalue sigma_yy 4.9553 O 2 Eigenvector sigma_yy -0.2224 -0.8023 0.5539 O 2 Eigenvalue sigma_zz 6.5784 O 2 Eigenvector sigma_zz 0.5696 0.3542 0.7417 O 2 Anisotropy: 5.2573 J-coupling Diamagnetic 0.0823 -0.2747 -0.0262 -0.3612 0.4779 -0.0011 -0.0881 0.0876 -0.1076 O 2 Isotropic: 0.1509 10^19kg m^-2 s^-2 A^-2 O 2 Eigenvalue sigma_xx -0.0734 O 2 Eigenvector sigma_xx 0.6818 0.4391 -0.5852 O 2 Eigenvalue sigma_yy -0.1341 O 2 Eigenvector sigma_yy -0.5461 -0.2267 -0.8064 O 2 Eigenvalue sigma_zz 0.6601 O 2 Eigenvector sigma_zz -0.4867 0.8694 0.0852 O 2 Anisotropy: 0.7639 J-coupling Total ************************************ ************************************ ************************************ O 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 2 Eigenvalue sigma_xx ************ O 2 Eigenvector sigma_xx 0.0966 0.8599 -0.5012 O 2 Eigenvalue sigma_yy ************ O 2 Eigenvector sigma_yy 0.5457 0.3753 0.7492 O 2 Eigenvalue sigma_zz ************ O 2 Eigenvector sigma_zz 0.8324 -0.3459 -0.4330 O 2 Anisotropy: ************ ============ Atom: O 3 ============ O 3 Coordinates -8.882 5.210 10.782 A J-coupling Fermi Contact ************************************ ************************************ ************************************ O 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 3 Eigenvalue sigma_xx ************ O 3 Eigenvector sigma_xx 0.8430 0.5324 0.0769 O 3 Eigenvalue sigma_yy ************ O 3 Eigenvector sigma_yy -0.5170 0.7626 0.3888 O 3 Eigenvalue sigma_zz ************ O 3 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 O 3 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ O 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 3 Eigenvalue sigma_xx ************ O 3 Eigenvector sigma_xx -0.8995 -0.3644 -0.2409 O 3 Eigenvalue sigma_yy ************ O 3 Eigenvector sigma_yy 0.4316 -0.8265 -0.3613 O 3 Eigenvalue sigma_zz ************ O 3 Eigenvector sigma_zz -0.0674 -0.4290 0.9008 O 3 Anisotropy: ************ J-coupling Paramagnetic 0.0764 -0.0103 0.0528 0.0141 0.0273 -0.0076 0.0402 -0.0098 -0.0102 O 3 Isotropic: 0.0312 10^19kg m^-2 s^-2 A^-2 O 3 Eigenvalue sigma_xx 0.0285 O 3 Eigenvector sigma_xx 0.0819 0.9889 -0.1243 O 3 Eigenvalue sigma_yy -0.0317 O 3 Eigenvector sigma_yy -0.3927 0.1467 0.9079 O 3 Eigenvalue sigma_zz 0.0967 O 3 Eigenvector sigma_zz -0.9160 0.0255 -0.4004 O 3 Anisotropy: 0.0983 J-coupling Diamagnetic -0.0506 -0.0032 -0.0262 -0.0056 -0.0141 0.0105 -0.0268 -0.0011 -0.0127 O 3 Isotropic: -0.0258 10^19kg m^-2 s^-2 A^-2 O 3 Eigenvalue sigma_xx 0.0032 O 3 Eigenvector sigma_xx -0.4383 0.3369 0.8333 O 3 Eigenvalue sigma_yy -0.0163 O 3 Eigenvector sigma_yy 0.1233 0.9409 -0.3155 O 3 Eigenvalue sigma_zz -0.0643 O 3 Eigenvector sigma_zz -0.8903 -0.0355 -0.4539 O 3 Anisotropy: -0.0578 J-coupling Total ************************************ ************************************ ************************************ O 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 3 Eigenvalue sigma_xx ************ O 3 Eigenvector sigma_xx 0.8983 0.3637 0.2467 O 3 Eigenvalue sigma_yy ************ O 3 Eigenvector sigma_yy 0.4332 -0.8272 -0.3580 O 3 Eigenvalue sigma_zz ************ O 3 Eigenvector sigma_zz -0.0739 -0.4284 0.9006 O 3 Anisotropy: ************ ============ Atom: O 4 ============ O 4 Coordinates -9.170 6.850 9.348 A J-coupling Fermi Contact ************************************ ************************************ ************************************ O 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 4 Eigenvalue sigma_xx ************ O 4 Eigenvector sigma_xx 0.8428 0.5327 0.0770 O 4 Eigenvalue sigma_yy ************ O 4 Eigenvector sigma_yy -0.5174 0.7623 0.3888 O 4 Eigenvalue sigma_zz ************ O 4 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 O 4 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ O 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 4 Eigenvalue sigma_xx ************ O 4 Eigenvector sigma_xx 0.7582 0.4106 0.5064 O 4 Eigenvalue sigma_yy ************ O 4 Eigenvector sigma_yy -0.6197 0.6952 0.3642 O 4 Eigenvalue sigma_zz ************ O 4 Eigenvector sigma_zz -0.2025 -0.5900 0.7816 O 4 Anisotropy: ************ J-coupling Paramagnetic 0.0742 -0.0049 0.0304 0.0019 0.0509 -0.0390 0.0445 -0.0019 -0.0384 O 4 Isotropic: 0.0289 10^19kg m^-2 s^-2 A^-2 O 4 Eigenvalue sigma_xx 0.0528 O 4 Eigenvector sigma_xx -0.2581 -0.9599 0.1090 O 4 Eigenvalue sigma_yy -0.0533 O 4 Eigenvector sigma_yy -0.2755 0.1813 0.9440 O 4 Eigenvalue sigma_zz 0.0871 O 4 Eigenvector sigma_zz 0.9260 -0.2136 0.3113 O 4 Anisotropy: 0.0873 J-coupling Diamagnetic -0.0549 -0.0009 -0.0184 -0.0007 -0.0467 0.0001 -0.0349 0.0095 0.0077 O 4 Isotropic: -0.0313 10^19kg m^-2 s^-2 A^-2 O 4 Eigenvalue sigma_xx 0.0179 O 4 Eigenvector sigma_xx -0.3435 0.0739 0.9363 O 4 Eigenvalue sigma_yy -0.0471 O 4 Eigenvector sigma_yy -0.0738 -0.9959 0.0515 O 4 Eigenvalue sigma_zz -0.0647 O 4 Eigenvector sigma_zz 0.9363 -0.0515 0.3475 O 4 Anisotropy: -0.0501 J-coupling Total ************************************ ************************************ ************************************ O 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 4 Eigenvalue sigma_xx ************ O 4 Eigenvector sigma_xx 0.6623 0.2401 0.7097 O 4 Eigenvalue sigma_yy ************ O 4 Eigenvector sigma_yy 0.6316 -0.6884 -0.3565 O 4 Eigenvalue sigma_zz ************ O 4 Eigenvector sigma_zz 0.4030 0.6844 -0.6076 O 4 Anisotropy: ************ ============ Atom: O 5 ============ O 5 Coordinates 0.133 0.330 10.782 A J-coupling Fermi Contact ************************************ ************************************ ************************************ O 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 5 Eigenvalue sigma_xx ************ O 5 Eigenvector sigma_xx 0.8407 0.5357 0.0784 O 5 Eigenvalue sigma_yy ************ O 5 Eigenvector sigma_yy -0.5206 0.7601 0.3888 O 5 Eigenvalue sigma_zz ************ O 5 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 O 5 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ O 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 5 Eigenvalue sigma_xx ************ O 5 Eigenvector sigma_xx 0.8041 0.5680 0.1755 O 5 Eigenvalue sigma_yy ************ O 5 Eigenvector sigma_yy 0.5912 -0.7333 -0.3356 O 5 Eigenvalue sigma_zz ************ O 5 Eigenvector sigma_zz -0.0619 0.3736 -0.9255 O 5 Anisotropy: ************ J-coupling Paramagnetic 0.0331 0.0258 -0.0461 0.0127 0.1422 0.0110 -0.0386 -0.0481 0.0407 O 5 Isotropic: 0.0720 10^19kg m^-2 s^-2 A^-2 O 5 Eigenvalue sigma_xx -0.0056 O 5 Eigenvector sigma_xx 0.7405 -0.0119 0.6720 O 5 Eigenvalue sigma_yy 0.0696 O 5 Eigenvector sigma_yy 0.6278 -0.3447 -0.6979 O 5 Eigenvalue sigma_zz 0.1520 O 5 Eigenvector sigma_zz 0.2399 0.9386 -0.2478 O 5 Anisotropy: 0.1200 J-coupling Diamagnetic -0.0258 -0.0032 0.0266 -0.0014 -0.0619 -0.0059 0.0292 -0.0031 -0.0144 O 5 Isotropic: -0.0340 10^19kg m^-2 s^-2 A^-2 O 5 Eigenvalue sigma_xx 0.0087 O 5 Eigenvector sigma_xx 0.6302 -0.0694 0.7733 O 5 Eigenvalue sigma_yy -0.0485 O 5 Eigenvector sigma_yy -0.7763 -0.0755 0.6258 O 5 Eigenvalue sigma_zz -0.0624 O 5 Eigenvector sigma_zz 0.0149 -0.9947 -0.1014 O 5 Anisotropy: -0.0425 J-coupling Total ************************************ ************************************ ************************************ O 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 5 Eigenvalue sigma_xx ************ O 5 Eigenvector sigma_xx 0.8035 0.5665 0.1831 O 5 Eigenvalue sigma_yy ************ O 5 Eigenvector sigma_yy 0.5928 -0.7331 -0.3334 O 5 Eigenvalue sigma_zz ************ O 5 Eigenvector sigma_zz -0.0546 0.3764 -0.9249 O 5 Anisotropy: ************ ============ Atom: O 6 ============ O 6 Coordinates -0.155 -1.310 9.348 A J-coupling Fermi Contact ************************************ ************************************ ************************************ O 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 6 Eigenvalue sigma_xx ************ O 6 Eigenvector sigma_xx 0.8408 0.5356 0.0783 O 6 Eigenvalue sigma_yy ************ O 6 Eigenvector sigma_yy -0.5205 0.7602 0.3888 O 6 Eigenvalue sigma_zz ************ O 6 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 O 6 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ O 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 6 Eigenvalue sigma_xx ************ O 6 Eigenvector sigma_xx 0.1563 -0.7386 0.6558 O 6 Eigenvalue sigma_yy ************ O 6 Eigenvector sigma_yy -0.5283 -0.6235 -0.5763 O 6 Eigenvalue sigma_zz ************ O 6 Eigenvector sigma_zz -0.8346 0.2564 0.4876 O 6 Anisotropy: ************ J-coupling Paramagnetic 0.1238 0.0700 -0.1225 0.0883 0.1783 -0.1095 -0.0877 -0.1009 -0.0335 O 6 Isotropic: 0.0896 10^19kg m^-2 s^-2 A^-2 O 6 Eigenvalue sigma_xx 0.0699 O 6 Eigenvector sigma_xx 0.7527 -0.6502 -0.1036 O 6 Eigenvalue sigma_yy -0.1010 O 6 Eigenvector sigma_yy 0.3378 0.2463 0.9084 O 6 Eigenvalue sigma_zz 0.2998 O 6 Eigenvector sigma_zz 0.5651 0.7188 -0.4050 O 6 Anisotropy: 0.3154 J-coupling Diamagnetic -0.0477 -0.0001 0.0244 -0.0047 -0.0688 -0.0006 0.0167 -0.0024 0.0032 O 6 Isotropic: -0.0378 10^19kg m^-2 s^-2 A^-2 O 6 Eigenvalue sigma_xx 0.0105 O 6 Eigenvector sigma_xx 0.3334 -0.0282 0.9424 O 6 Eigenvalue sigma_yy -0.0548 O 6 Eigenvector sigma_yy -0.9344 0.1234 0.3343 O 6 Eigenvalue sigma_zz -0.0691 O 6 Eigenvector sigma_zz -0.1257 -0.9920 0.0147 O 6 Anisotropy: -0.0469 J-coupling Total ************************************ ************************************ ************************************ O 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 6 Eigenvalue sigma_xx ************ O 6 Eigenvector sigma_xx 0.0965 0.8598 -0.5014 O 6 Eigenvalue sigma_yy ************ O 6 Eigenvector sigma_yy -0.5458 -0.3756 -0.7490 O 6 Eigenvalue sigma_zz ************ O 6 Eigenvector sigma_zz -0.8324 0.3459 0.4330 O 6 Anisotropy: ************ ============ Atom: O 7 ============ O 7 Coordinates 5.479 -5.304 -0.536 A J-coupling Fermi Contact ************************************ ************************************ ************************************ O 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 7 Eigenvalue sigma_xx ************ O 7 Eigenvector sigma_xx 0.8430 0.5324 0.0769 O 7 Eigenvalue sigma_yy ************ O 7 Eigenvector sigma_yy -0.5170 0.7626 0.3888 O 7 Eigenvalue sigma_zz ************ O 7 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 O 7 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ O 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 7 Eigenvalue sigma_xx ************ O 7 Eigenvector sigma_xx 0.8995 0.3646 0.2408 O 7 Eigenvalue sigma_yy ************ O 7 Eigenvector sigma_yy -0.4317 0.8265 0.3613 O 7 Eigenvalue sigma_zz ************ O 7 Eigenvector sigma_zz -0.0673 -0.4289 0.9008 O 7 Anisotropy: ************ J-coupling Paramagnetic 0.0117 -0.0127 0.0333 0.0209 0.0273 0.0123 0.0137 -0.0206 0.1106 O 7 Isotropic: 0.0499 10^19kg m^-2 s^-2 A^-2 O 7 Eigenvalue sigma_xx 0.0053 O 7 Eigenvector sigma_xx -0.9505 0.2185 0.2208 O 7 Eigenvalue sigma_yy 0.0283 O 7 Eigenvector sigma_yy 0.2210 0.9752 -0.0140 O 7 Eigenvalue sigma_zz 0.1161 O 7 Eigenvector sigma_zz 0.2184 -0.0354 0.9752 O 7 Anisotropy: 0.0992 J-coupling Diamagnetic 0.0088 -0.0028 -0.0081 -0.0008 -0.0311 0.0007 -0.0025 0.0042 -0.0670 O 7 Isotropic: -0.0298 10^19kg m^-2 s^-2 A^-2 O 7 Eigenvalue sigma_xx 0.0092 O 7 Eigenvector sigma_xx -0.9963 0.0492 0.0707 O 7 Eigenvalue sigma_yy -0.0311 O 7 Eigenvector sigma_yy 0.0535 0.9967 0.0607 O 7 Eigenvalue sigma_zz -0.0675 O 7 Eigenvector sigma_zz 0.0675 -0.0643 0.9956 O 7 Anisotropy: -0.0566 J-coupling Total ************************************ ************************************ ************************************ O 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 7 Eigenvalue sigma_xx ************ O 7 Eigenvector sigma_xx 0.8982 0.3638 0.2466 O 7 Eigenvalue sigma_yy ************ O 7 Eigenvector sigma_yy 0.4333 -0.8272 -0.3579 O 7 Eigenvalue sigma_zz ************ O 7 Eigenvector sigma_zz -0.0738 -0.4283 0.9006 O 7 Anisotropy: ************ ============ Atom: O 8 ============ O 8 Coordinates 5.767 -6.944 0.898 A J-coupling Fermi Contact ************************************ ************************************ ************************************ O 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 8 Eigenvalue sigma_xx ************ O 8 Eigenvector sigma_xx 0.8428 0.5327 0.0770 O 8 Eigenvalue sigma_yy ************ O 8 Eigenvector sigma_yy -0.5174 0.7623 0.3888 O 8 Eigenvalue sigma_zz ************ O 8 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 O 8 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ O 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 8 Eigenvalue sigma_xx ************ O 8 Eigenvector sigma_xx 0.7583 0.4107 0.5063 O 8 Eigenvalue sigma_yy ************ O 8 Eigenvector sigma_yy 0.6197 -0.6952 -0.3642 O 8 Eigenvalue sigma_zz ************ O 8 Eigenvector sigma_zz 0.2024 0.5899 -0.7817 O 8 Anisotropy: ************ J-coupling Paramagnetic 0.0090 -0.0164 0.0125 -0.0166 0.0243 0.0060 -0.0057 -0.0065 0.1115 O 8 Isotropic: 0.0483 10^19kg m^-2 s^-2 A^-2 O 8 Eigenvalue sigma_xx -0.0016 O 8 Eigenvector sigma_xx -0.8437 -0.5362 0.0241 O 8 Eigenvalue sigma_yy 0.0348 O 8 Eigenvector sigma_yy -0.5357 0.8440 0.0264 O 8 Eigenvalue sigma_zz 0.1116 O 8 Eigenvector sigma_zz 0.0345 -0.0094 0.9994 O 8 Anisotropy: 0.0950 J-coupling Diamagnetic -0.0041 0.0070 -0.0019 0.0011 -0.0366 -0.0005 0.0173 0.0010 -0.0905 O 8 Isotropic: -0.0437 10^19kg m^-2 s^-2 A^-2 O 8 Eigenvalue sigma_xx -0.0029 O 8 Eigenvector sigma_xx 0.9891 0.1187 0.0871 O 8 Eigenvalue sigma_yy -0.0371 O 8 Eigenvector sigma_yy 0.1181 -0.9929 0.0127 O 8 Eigenvalue sigma_zz -0.0911 O 8 Eigenvector sigma_zz -0.0880 0.0023 0.9961 O 8 Anisotropy: -0.0711 J-coupling Total ************************************ ************************************ ************************************ O 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 O 8 Eigenvalue sigma_xx ************ O 8 Eigenvector sigma_xx 0.6625 0.2405 0.7094 O 8 Eigenvalue sigma_yy ************ O 8 Eigenvector sigma_yy -0.6316 0.6884 0.3565 O 8 Eigenvalue sigma_zz ************ O 8 Eigenvector sigma_zz -0.4026 -0.6843 0.6080 O 8 Anisotropy: ************ ============ Atom: F 1 ============ F 1 Coordinates -6.128 1.098 0.082 A J-coupling Fermi Contact ************************************ ************************************ ************************************ F 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 1 Eigenvalue sigma_xx ************ F 1 Eigenvector sigma_xx 0.8408 0.5356 0.0783 F 1 Eigenvalue sigma_yy ************ F 1 Eigenvector sigma_yy -0.5205 0.7602 0.3888 F 1 Eigenvalue sigma_zz ************ F 1 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 F 1 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ F 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 1 Eigenvalue sigma_xx ************ F 1 Eigenvector sigma_xx 0.6762 0.7367 -0.0057 F 1 Eigenvalue sigma_yy ************ F 1 Eigenvector sigma_yy -0.6791 0.6262 0.3829 F 1 Eigenvalue sigma_zz ************ F 1 Eigenvector sigma_zz 0.2857 -0.2551 0.9238 F 1 Anisotropy: ************ J-coupling Paramagnetic -1.1163 -3.6498 0.4880 1.0971 -4.0027 -0.3544 -1.0844 -6.2279 0.5655 F 1 Isotropic: -1.5179 10^19kg m^-2 s^-2 A^-2 F 1 Eigenvalue sigma_xx -0.8223 F 1 Eigenvector sigma_xx -0.9631 0.1739 0.2055 F 1 Eigenvalue sigma_yy 2.3206 F 1 Eigenvector sigma_yy 0.1007 -0.4753 0.8741 F 1 Eigenvalue sigma_zz -6.0519 F 1 Eigenvector sigma_zz -0.2496 -0.8625 -0.4402 F 1 Anisotropy: -6.8011 J-coupling Diamagnetic 0.1119 -0.0929 0.0445 -0.0542 -0.0363 -0.0094 0.0196 -0.0013 -0.0850 F 1 Isotropic: -0.0032 10^19kg m^-2 s^-2 A^-2 F 1 Eigenvalue sigma_xx -0.0645 F 1 Eigenvector sigma_xx 0.3270 0.9043 0.2746 F 1 Eigenvalue sigma_yy -0.0914 F 1 Eigenvector sigma_yy -0.2251 -0.2076 0.9520 F 1 Eigenvalue sigma_zz 0.1465 F 1 Eigenvector sigma_zz 0.9178 -0.3731 0.1357 F 1 Anisotropy: 0.2245 J-coupling Total ************************************ ************************************ ************************************ F 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 1 Eigenvalue sigma_xx ************ F 1 Eigenvector sigma_xx 0.4574 0.8745 0.1612 F 1 Eigenvalue sigma_yy ************ F 1 Eigenvector sigma_yy -0.8566 0.3847 0.3439 F 1 Eigenvalue sigma_zz ************ F 1 Eigenvector sigma_zz 0.2388 -0.2953 0.9251 F 1 Anisotropy: ************ ============ Atom: F 2 ============ F 2 Coordinates -4.916 2.674 -0.630 A J-coupling Fermi Contact ************************************ ************************************ ************************************ F 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 2 Eigenvalue sigma_xx ************ F 2 Eigenvector sigma_xx 0.8408 0.5356 0.0783 F 2 Eigenvalue sigma_yy ************ F 2 Eigenvector sigma_yy -0.5205 0.7602 0.3888 F 2 Eigenvalue sigma_zz ************ F 2 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 F 2 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ F 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 2 Eigenvalue sigma_xx ************ F 2 Eigenvector sigma_xx 0.4932 0.8695 -0.0268 F 2 Eigenvalue sigma_yy ************ F 2 Eigenvector sigma_yy -0.7425 0.4368 0.5078 F 2 Eigenvalue sigma_zz ************ F 2 Eigenvector sigma_zz 0.4533 -0.2306 0.8610 F 2 Anisotropy: ************ J-coupling Paramagnetic 0.2889 1.9067 -0.1853 -5.4256 -5.4760 2.2529 -1.9792 -0.2343 0.7014 F 2 Isotropic: -1.4952 10^19kg m^-2 s^-2 A^-2 F 2 Eigenvalue sigma_xx -0.5302 F 2 Eigenvector sigma_xx -0.7022 0.1061 -0.7040 F 2 Eigenvalue sigma_yy 2.0860 F 2 Eigenvector sigma_yy -0.6667 0.2489 0.7025 F 2 Eigenvalue sigma_zz -6.0416 F 2 Eigenvector sigma_zz -0.2498 -0.9627 0.1040 F 2 Anisotropy: -6.8195 J-coupling Diamagnetic -0.0259 -0.0670 0.0372 -0.1073 0.0631 -0.0483 0.0504 -0.0390 -0.0862 F 2 Isotropic: -0.0164 10^19kg m^-2 s^-2 A^-2 F 2 Eigenvalue sigma_xx -0.0728 F 2 Eigenvector sigma_xx 0.7040 0.5824 0.4064 F 2 Eigenvalue sigma_yy -0.1093 F 2 Eigenvector sigma_yy -0.4849 -0.0240 0.8743 F 2 Eigenvalue sigma_zz 0.1330 F 2 Eigenvector sigma_zz 0.5189 -0.8125 0.2655 F 2 Anisotropy: 0.2240 J-coupling Total ************************************ ************************************ ************************************ F 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 2 Eigenvalue sigma_xx ************ F 2 Eigenvector sigma_xx -0.9412 0.0876 0.3262 F 2 Eigenvalue sigma_yy ************ F 2 Eigenvector sigma_yy 0.1697 0.9576 0.2326 F 2 Eigenvalue sigma_zz ************ F 2 Eigenvector sigma_zz 0.2920 -0.2743 0.9162 F 2 Anisotropy: ************ ============ Atom: F 3 ============ F 3 Coordinates -6.290 6.732 10.164 A J-coupling Fermi Contact ************************************ ************************************ ************************************ F 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 3 Eigenvalue sigma_xx ************ F 3 Eigenvector sigma_xx 0.8428 0.5327 0.0770 F 3 Eigenvalue sigma_yy ************ F 3 Eigenvector sigma_yy -0.5174 0.7623 0.3888 F 3 Eigenvalue sigma_zz ************ F 3 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 F 3 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ F 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 3 Eigenvalue sigma_xx ************ F 3 Eigenvector sigma_xx 0.6975 0.7164 -0.0131 F 3 Eigenvalue sigma_yy ************ F 3 Eigenvector sigma_yy -0.6611 0.6505 0.3739 F 3 Eigenvalue sigma_zz ************ F 3 Eigenvector sigma_zz 0.2764 -0.2522 0.9274 F 3 Anisotropy: ************ J-coupling Paramagnetic 0.0607 0.0265 0.0578 -0.0025 0.0946 -0.0092 0.0717 0.0050 0.0266 F 3 Isotropic: 0.0606 10^19kg m^-2 s^-2 A^-2 F 3 Eigenvalue sigma_xx -0.0240 F 3 Eigenvector sigma_xx -0.6126 0.0756 0.7868 F 3 Eigenvalue sigma_yy 0.0917 F 3 Eigenvector sigma_yy 0.2722 -0.9144 0.2997 F 3 Eigenvalue sigma_zz 0.1142 F 3 Eigenvector sigma_zz 0.7421 0.3978 0.5395 F 3 Anisotropy: 0.0803 J-coupling Diamagnetic -0.0419 -0.0065 -0.0325 -0.0054 -0.0458 0.0048 -0.0353 0.0022 -0.0145 F 3 Isotropic: -0.0340 10^19kg m^-2 s^-2 A^-2 F 3 Eigenvalue sigma_xx 0.0091 F 3 Eigenvector sigma_xx -0.5594 0.1130 0.8212 F 3 Eigenvalue sigma_yy -0.0460 F 3 Eigenvector sigma_yy 0.0673 -0.9812 0.1808 F 3 Eigenvalue sigma_zz -0.0652 F 3 Eigenvector sigma_zz 0.8262 0.1564 0.5413 F 3 Anisotropy: -0.0467 J-coupling Total ************************************ ************************************ ************************************ F 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 3 Eigenvalue sigma_xx ************ F 3 Eigenvector sigma_xx 0.4720 0.8677 0.1557 F 3 Eigenvalue sigma_yy ************ F 3 Eigenvector sigma_yy -0.8497 0.4006 0.3429 F 3 Eigenvalue sigma_zz ************ F 3 Eigenvector sigma_zz 0.2351 -0.2941 0.9264 F 3 Anisotropy: ************ ============ Atom: F 4 ============ F 4 Coordinates -7.502 8.308 10.876 A J-coupling Fermi Contact ************************************ ************************************ ************************************ F 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 4 Eigenvalue sigma_xx ************ F 4 Eigenvector sigma_xx 0.8428 0.5327 0.0770 F 4 Eigenvalue sigma_yy ************ F 4 Eigenvector sigma_yy -0.5174 0.7623 0.3888 F 4 Eigenvalue sigma_zz ************ F 4 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 F 4 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ F 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 4 Eigenvalue sigma_xx ************ F 4 Eigenvector sigma_xx 0.7641 0.6449 -0.0165 F 4 Eigenvalue sigma_yy ************ F 4 Eigenvector sigma_yy -0.5897 0.7086 0.3874 F 4 Eigenvalue sigma_zz ************ F 4 Eigenvector sigma_zz 0.2615 -0.2863 0.9218 F 4 Anisotropy: ************ J-coupling Paramagnetic 0.0180 0.0188 0.0554 -0.0020 0.0693 0.0009 0.0531 0.0212 -0.0260 F 4 Isotropic: 0.0205 10^19kg m^-2 s^-2 A^-2 F 4 Eigenvalue sigma_xx 0.0469 F 4 Eigenvector sigma_xx 0.7281 -0.5029 0.4658 F 4 Eigenvalue sigma_yy -0.0626 F 4 Eigenvector sigma_yy -0.5552 -0.0342 0.8310 F 4 Eigenvalue sigma_zz 0.0771 F 4 Eigenvector sigma_zz 0.4020 0.8636 0.3041 F 4 Anisotropy: 0.0850 J-coupling Diamagnetic -0.0204 -0.0047 -0.0342 -0.0011 -0.0329 -0.0010 -0.0402 0.0035 0.0124 F 4 Isotropic: -0.0136 10^19kg m^-2 s^-2 A^-2 F 4 Eigenvalue sigma_xx -0.0327 F 4 Eigenvector sigma_xx 0.0999 -0.9889 0.1100 F 4 Eigenvalue sigma_yy 0.0367 F 4 Eigenvector sigma_yy -0.5462 0.0379 0.8368 F 4 Eigenvalue sigma_zz -0.0449 F 4 Eigenvector sigma_zz 0.8317 0.1437 0.5364 F 4 Anisotropy: -0.0469 J-coupling Total ************************************ ************************************ ************************************ F 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 4 Eigenvalue sigma_xx ************ F 4 Eigenvector sigma_xx 0.6005 0.7890 0.1299 F 4 Eigenvalue sigma_yy ************ F 4 Eigenvector sigma_yy -0.7692 0.5256 0.3634 F 4 Eigenvalue sigma_zz ************ F 4 Eigenvector sigma_zz 0.2185 -0.3181 0.9225 F 4 Anisotropy: ************ ============ Atom: F 5 ============ F 5 Coordinates 2.725 -1.192 10.164 A J-coupling Fermi Contact ************************************ ************************************ ************************************ F 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 5 Eigenvalue sigma_xx ************ F 5 Eigenvector sigma_xx 0.8408 0.5356 0.0783 F 5 Eigenvalue sigma_yy ************ F 5 Eigenvector sigma_yy -0.5205 0.7602 0.3888 F 5 Eigenvalue sigma_zz ************ F 5 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 F 5 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ F 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 5 Eigenvalue sigma_xx ************ F 5 Eigenvector sigma_xx 0.6762 0.7367 -0.0056 F 5 Eigenvalue sigma_yy ************ F 5 Eigenvector sigma_yy -0.6791 0.6263 0.3829 F 5 Eigenvalue sigma_zz ************ F 5 Eigenvector sigma_zz 0.2856 -0.2551 0.9238 F 5 Anisotropy: ************ J-coupling Paramagnetic 0.1524 0.0610 -0.0478 0.0232 0.0958 0.0111 -0.0780 0.0490 -0.0521 F 5 Isotropic: 0.0654 10^19kg m^-2 s^-2 A^-2 F 5 Eigenvalue sigma_xx -0.0795 F 5 Eigenvector sigma_xx 0.2936 -0.2297 0.9279 F 5 Eigenvalue sigma_yy 0.0924 F 5 Eigenvector sigma_yy -0.2989 0.9000 0.3173 F 5 Eigenvalue sigma_zz 0.1831 F 5 Eigenvector sigma_zz -0.9080 -0.3705 0.1956 F 5 Anisotropy: 0.1766 J-coupling Diamagnetic -0.0374 -0.0001 0.0305 -0.0033 -0.0525 -0.0046 0.0380 -0.0004 0.0249 F 5 Isotropic: -0.0217 10^19kg m^-2 s^-2 A^-2 F 5 Eigenvalue sigma_xx 0.0401 F 5 Eigenvector sigma_xx 0.4044 -0.0323 0.9140 F 5 Eigenvalue sigma_yy -0.0521 F 5 Eigenvector sigma_yy -0.6550 0.6872 0.3141 F 5 Eigenvalue sigma_zz -0.0531 F 5 Eigenvector sigma_zz -0.6383 -0.7257 0.2567 F 5 Anisotropy: -0.0472 J-coupling Total ************************************ ************************************ ************************************ F 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 5 Eigenvalue sigma_xx ************ F 5 Eigenvector sigma_xx 0.4573 0.8746 0.1613 F 5 Eigenvalue sigma_yy ************ F 5 Eigenvector sigma_yy -0.8567 0.3845 0.3438 F 5 Eigenvalue sigma_zz ************ F 5 Eigenvector sigma_zz 0.2387 -0.2954 0.9251 F 5 Anisotropy: ************ ============ Atom: F 6 ============ F 6 Coordinates 1.513 -2.768 10.876 A J-coupling Fermi Contact ************************************ ************************************ ************************************ F 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 6 Eigenvalue sigma_xx ************ F 6 Eigenvector sigma_xx 0.8408 0.5356 0.0783 F 6 Eigenvalue sigma_yy ************ F 6 Eigenvector sigma_yy -0.5205 0.7602 0.3888 F 6 Eigenvalue sigma_zz ************ F 6 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 F 6 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ F 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 6 Eigenvalue sigma_xx ************ F 6 Eigenvector sigma_xx 0.4932 0.8695 -0.0268 F 6 Eigenvalue sigma_yy ************ F 6 Eigenvector sigma_yy -0.7425 0.4369 0.5078 F 6 Eigenvalue sigma_zz ************ F 6 Eigenvector sigma_zz 0.4532 -0.2306 0.8610 F 6 Anisotropy: ************ J-coupling Paramagnetic 0.0396 0.0729 -0.0778 -0.0042 0.1199 -0.0277 -0.0115 0.0998 -0.0285 F 6 Isotropic: 0.0437 10^19kg m^-2 s^-2 A^-2 F 6 Eigenvalue sigma_xx 0.0590 F 6 Eigenvector sigma_xx -0.8450 0.1781 0.5042 F 6 Eigenvalue sigma_yy -0.0631 F 6 Eigenvector sigma_yy 0.4557 -0.2535 0.8533 F 6 Eigenvalue sigma_zz 0.1351 F 6 Eigenvector sigma_zz -0.2798 -0.9508 -0.1331 F 6 Anisotropy: 0.1371 J-coupling Diamagnetic -0.0294 0.0052 0.0395 0.0080 -0.0507 0.0137 0.0379 0.0046 -0.0025 F 6 Isotropic: -0.0275 10^19kg m^-2 s^-2 A^-2 F 6 Eigenvalue sigma_xx 0.0267 F 6 Eigenvector sigma_xx 0.5737 0.1445 0.8062 F 6 Eigenvalue sigma_yy -0.0523 F 6 Eigenvector sigma_yy -0.0726 0.9894 -0.1256 F 6 Eigenvalue sigma_zz -0.0569 F 6 Eigenvector sigma_zz -0.8159 0.0135 0.5781 F 6 Anisotropy: -0.0441 J-coupling Total ************************************ ************************************ ************************************ F 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 6 Eigenvalue sigma_xx ************ F 6 Eigenvector sigma_xx 0.9412 -0.0876 -0.3262 F 6 Eigenvalue sigma_yy ************ F 6 Eigenvector sigma_yy -0.1698 -0.9576 -0.2326 F 6 Eigenvalue sigma_zz ************ F 6 Eigenvector sigma_zz 0.2920 -0.2743 0.9162 F 6 Anisotropy: ************ ============ Atom: F 7 ============ F 7 Coordinates 2.887 -6.826 0.082 A J-coupling Fermi Contact ************************************ ************************************ ************************************ F 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 7 Eigenvalue sigma_xx ************ F 7 Eigenvector sigma_xx 0.8428 0.5327 0.0770 F 7 Eigenvalue sigma_yy ************ F 7 Eigenvector sigma_yy -0.5174 0.7623 0.3888 F 7 Eigenvalue sigma_zz ************ F 7 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 F 7 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ F 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 7 Eigenvalue sigma_xx ************ F 7 Eigenvector sigma_xx 0.6975 0.7164 -0.0131 F 7 Eigenvalue sigma_yy ************ F 7 Eigenvector sigma_yy -0.6611 0.6505 0.3739 F 7 Eigenvalue sigma_zz ************ F 7 Eigenvector sigma_zz 0.2764 -0.2521 0.9274 F 7 Anisotropy: ************ J-coupling Paramagnetic 0.1486 -0.0202 0.0778 -0.0504 -0.0937 0.0151 -0.0222 0.0068 0.2195 F 7 Isotropic: 0.0915 10^19kg m^-2 s^-2 A^-2 F 7 Eigenvalue sigma_xx -0.0994 F 7 Eigenvector sigma_xx -0.1459 -0.9882 0.0467 F 7 Eigenvalue sigma_yy 0.1447 F 7 Eigenvector sigma_yy 0.9335 -0.1532 -0.3243 F 7 Eigenvalue sigma_zz 0.2291 F 7 Eigenvector sigma_zz 0.3276 -0.0037 0.9448 F 7 Anisotropy: 0.2065 J-coupling Diamagnetic -0.0438 0.0088 -0.0078 0.0181 0.0371 -0.0042 -0.0004 0.0024 -0.0955 F 7 Isotropic: -0.0340 10^19kg m^-2 s^-2 A^-2 F 7 Eigenvalue sigma_xx 0.0393 F 7 Eigenvector sigma_xx -0.1607 -0.9869 0.0117 F 7 Eigenvalue sigma_yy -0.0457 F 7 Eigenvector sigma_yy 0.9839 -0.1611 -0.0777 F 7 Eigenvalue sigma_zz -0.0958 F 7 Eigenvector sigma_zz 0.0786 -0.0010 0.9969 F 7 Anisotropy: -0.0926 J-coupling Total ************************************ ************************************ ************************************ F 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 7 Eigenvalue sigma_xx ************ F 7 Eigenvector sigma_xx 0.4722 0.8676 0.1556 F 7 Eigenvalue sigma_yy ************ F 7 Eigenvector sigma_yy -0.8495 0.4009 0.3429 F 7 Eigenvalue sigma_zz ************ F 7 Eigenvector sigma_zz 0.2351 -0.2941 0.9264 F 7 Anisotropy: ************ ============ Atom: F 8 ============ F 8 Coordinates 4.099 -8.402 -0.630 A J-coupling Fermi Contact ************************************ ************************************ ************************************ F 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 8 Eigenvalue sigma_xx ************ F 8 Eigenvector sigma_xx 0.8428 0.5327 0.0770 F 8 Eigenvalue sigma_yy ************ F 8 Eigenvector sigma_yy -0.5174 0.7623 0.3888 F 8 Eigenvalue sigma_zz ************ F 8 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 F 8 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ F 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 8 Eigenvalue sigma_xx ************ F 8 Eigenvector sigma_xx 0.7641 0.6449 -0.0164 F 8 Eigenvalue sigma_yy ************ F 8 Eigenvector sigma_yy -0.5897 0.7086 0.3874 F 8 Eigenvalue sigma_zz ************ F 8 Eigenvector sigma_zz 0.2615 -0.2863 0.9218 F 8 Anisotropy: ************ J-coupling Paramagnetic -0.0288 -0.0228 0.0443 -0.0292 0.0108 0.0284 -0.0280 0.0109 0.0834 F 8 Isotropic: 0.0218 10^19kg m^-2 s^-2 A^-2 F 8 Eigenvalue sigma_xx 0.0208 F 8 Eigenvector sigma_xx 0.4813 -0.8524 0.2045 F 8 Eigenvalue sigma_yy -0.0437 F 8 Eigenvector sigma_yy 0.8765 0.4642 -0.1280 F 8 Eigenvalue sigma_zz 0.0884 F 8 Eigenvector sigma_zz 0.0141 0.2409 0.9705 F 8 Anisotropy: 0.0998 J-coupling Diamagnetic 0.0249 0.0243 -0.0165 0.0127 -0.0137 -0.0041 -0.0127 -0.0058 -0.0523 F 8 Isotropic: -0.0137 10^19kg m^-2 s^-2 A^-2 F 8 Eigenvalue sigma_xx -0.0211 F 8 Eigenvector sigma_xx 0.3666 -0.9301 -0.0239 F 8 Eigenvalue sigma_yy 0.0350 F 8 Eigenvector sigma_yy -0.9147 -0.3650 0.1733 F 8 Eigenvalue sigma_zz -0.0551 F 8 Eigenvector sigma_zz -0.1699 -0.0417 -0.9846 F 8 Anisotropy: -0.0620 J-coupling Total ************************************ ************************************ ************************************ F 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 F 8 Eigenvalue sigma_xx ************ F 8 Eigenvector sigma_xx 0.6004 0.7891 0.1299 F 8 Eigenvalue sigma_yy ************ F 8 Eigenvector sigma_yy -0.7693 0.5255 0.3634 F 8 Eigenvalue sigma_zz ************ F 8 Eigenvector sigma_zz 0.2185 -0.3181 0.9225 F 8 Anisotropy: ************ ============ Atom: P 1 ============ P 1 Coordinates -0.001 -0.001 -0.001 A J-coupling Fermi Contact ************************************ ************************************ ************************************ P 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 1 Eigenvalue sigma_xx ************ P 1 Eigenvector sigma_xx 0.8408 0.5356 0.0783 P 1 Eigenvalue sigma_yy ************ P 1 Eigenvector sigma_yy -0.5205 0.7602 0.3888 P 1 Eigenvalue sigma_zz ************ P 1 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 P 1 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ P 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 1 Eigenvalue sigma_xx ************ P 1 Eigenvector sigma_xx 0.7401 0.4209 -0.5244 P 1 Eigenvalue sigma_yy ************ P 1 Eigenvector sigma_yy 0.2580 -0.8980 -0.3565 P 1 Eigenvalue sigma_zz ************ P 1 Eigenvector sigma_zz -0.6210 0.1286 -0.7732 P 1 Anisotropy: ************ J-coupling Paramagnetic 1.3717 0.4759 0.1358 -0.3431 5.0582 3.0737 0.0716 1.7121 5.0018 P 1 Isotropic: 3.8106 10^19kg m^-2 s^-2 A^-2 P 1 Eigenvalue sigma_xx 1.3687 P 1 Eigenvector sigma_xx 0.9996 0.0009 -0.0291 P 1 Eigenvalue sigma_yy 2.6375 P 1 Eigenvector sigma_yy -0.0214 0.7032 -0.7107 P 1 Eigenvalue sigma_zz 7.4254 P 1 Eigenvector sigma_zz 0.0198 0.7110 0.7029 P 1 Anisotropy: 5.4223 J-coupling Diamagnetic 0.4388 0.2268 -0.2026 0.2177 0.0965 -0.0813 -0.1925 -0.0805 0.0466 P 1 Isotropic: 0.1940 10^19kg m^-2 s^-2 A^-2 P 1 Eigenvalue sigma_xx -0.0056 P 1 Eigenvector sigma_xx 0.2396 -0.8672 -0.4365 P 1 Eigenvalue sigma_yy -0.0389 P 1 Eigenvector sigma_yy 0.4770 -0.2864 0.8309 P 1 Eigenvalue sigma_zz 0.6264 P 1 Eigenvector sigma_zz -0.8456 -0.4073 0.3450 P 1 Anisotropy: 0.6487 J-coupling Total ************************************ ************************************ ************************************ P 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 1 Eigenvalue sigma_xx ************ P 1 Eigenvector sigma_xx 0.7843 0.6037 0.1430 P 1 Eigenvalue sigma_yy ************ P 1 Eigenvector sigma_yy -0.6073 0.6998 0.3761 P 1 Eigenvalue sigma_zz ************ P 1 Eigenvector sigma_zz 0.1270 -0.3818 0.9155 P 1 Anisotropy: ************ ============ Atom: P 2 ============ P 2 Coordinates -2.492 -2.514 2.121 A J-coupling Fermi Contact ************************************ ************************************ ************************************ P 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 2 Eigenvalue sigma_xx ************ P 2 Eigenvector sigma_xx 0.8403 0.5364 0.0787 P 2 Eigenvalue sigma_yy ************ P 2 Eigenvector sigma_yy -0.5214 0.7596 0.3887 P 2 Eigenvalue sigma_zz ************ P 2 Eigenvector sigma_zz 0.1488 -0.3677 0.9180 P 2 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ P 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 2 Eigenvalue sigma_xx ************ P 2 Eigenvector sigma_xx 0.7315 -0.6654 -0.1488 P 2 Eigenvalue sigma_yy ************ P 2 Eigenvector sigma_yy 0.4653 0.3276 0.8223 P 2 Eigenvalue sigma_zz ************ P 2 Eigenvector sigma_zz 0.4984 0.6707 -0.5492 P 2 Anisotropy: ************ J-coupling Paramagnetic 3.5931 -0.3919 -0.5925 -0.3913 5.1210 3.4458 -0.8304 2.7284 6.1584 P 2 Isotropic: 4.9575 10^19kg m^-2 s^-2 A^-2 P 2 Eigenvalue sigma_xx 2.4837 P 2 Eigenvector sigma_xx -0.1572 0.7410 -0.6529 P 2 Eigenvalue sigma_yy 3.4990 P 2 Eigenvector sigma_yy 0.9763 0.2161 0.0103 P 2 Eigenvalue sigma_zz 8.8898 P 2 Eigenvector sigma_zz -0.1487 0.6358 0.7574 P 2 Anisotropy: 5.8985 J-coupling Diamagnetic -0.0034 0.1300 -0.1077 0.1380 0.3663 -0.2997 -0.1149 -0.2950 0.2105 P 2 Isotropic: 0.1911 10^19kg m^-2 s^-2 A^-2 P 2 Eigenvalue sigma_xx -0.0178 P 2 Eigenvector sigma_xx -0.1758 0.6402 0.7479 P 2 Eigenvalue sigma_yy -0.0515 P 2 Eigenvector sigma_yy 0.9494 -0.0906 0.3007 P 2 Eigenvalue sigma_zz 0.6427 P 2 Eigenvector sigma_zz -0.2602 -0.7629 0.5919 P 2 Anisotropy: 0.6773 J-coupling Total ************************************ ************************************ ************************************ P 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 2 Eigenvalue sigma_xx ************ P 2 Eigenvector sigma_xx 0.5977 -0.7416 -0.3047 P 2 Eigenvalue sigma_yy ************ P 2 Eigenvector sigma_yy -0.6344 -0.6698 0.3858 P 2 Eigenvalue sigma_zz ************ P 2 Eigenvector sigma_zz -0.4902 -0.0373 -0.8708 P 2 Anisotropy: ************ ============ Atom: P 3 ============ P 3 Coordinates -12.417 5.633 10.247 A J-coupling Fermi Contact ************************************ ************************************ ************************************ P 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 3 Eigenvalue sigma_xx ************ P 3 Eigenvector sigma_xx 0.8428 0.5326 0.0770 P 3 Eigenvalue sigma_yy ************ P 3 Eigenvector sigma_yy -0.5173 0.7624 0.3888 P 3 Eigenvalue sigma_zz ************ P 3 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 P 3 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ P 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 3 Eigenvalue sigma_xx ************ P 3 Eigenvector sigma_xx -0.5473 -0.7977 -0.2534 P 3 Eigenvalue sigma_yy ************ P 3 Eigenvector sigma_yy 0.1848 -0.4104 0.8930 P 3 Eigenvalue sigma_zz ************ P 3 Eigenvector sigma_zz 0.8163 -0.4418 -0.3720 P 3 Anisotropy: ************ J-coupling Paramagnetic 0.1037 -0.0121 -0.0377 -0.0074 0.0429 -0.0135 -0.0278 -0.0126 -0.0143 P 3 Isotropic: 0.0441 10^19kg m^-2 s^-2 A^-2 P 3 Eigenvalue sigma_xx -0.0261 P 3 Eigenvector sigma_xx 0.2540 0.2145 0.9431 P 3 Eigenvalue sigma_yy 0.0457 P 3 Eigenvector sigma_yy 0.0338 0.9725 -0.2303 P 3 Eigenvalue sigma_zz 0.1127 P 3 Eigenvector sigma_zz -0.9666 0.0903 0.2397 P 3 Anisotropy: 0.1030 J-coupling Diamagnetic -0.0677 0.0030 0.0075 0.0009 -0.0255 0.0076 0.0033 0.0074 -0.0018 P 3 Isotropic: -0.0317 10^19kg m^-2 s^-2 A^-2 P 3 Eigenvalue sigma_xx 0.0008 P 3 Eigenvector sigma_xx 0.0831 0.2785 0.9568 P 3 Eigenvalue sigma_yy -0.0277 P 3 Eigenvector sigma_yy 0.0086 0.9599 -0.2802 P 3 Eigenvalue sigma_zz -0.0681 P 3 Eigenvector sigma_zz -0.9965 0.0315 0.0774 P 3 Anisotropy: -0.0547 J-coupling Total ************************************ ************************************ ************************************ P 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 3 Eigenvalue sigma_xx ************ P 3 Eigenvector sigma_xx 0.7742 0.6216 0.1190 P 3 Eigenvalue sigma_yy ************ P 3 Eigenvector sigma_yy -0.1523 0.3655 -0.9182 P 3 Eigenvalue sigma_zz ************ P 3 Eigenvector sigma_zz -0.6143 0.6928 0.3777 P 3 Anisotropy: ************ ============ Atom: P 4 ============ P 4 Coordinates -9.926 3.120 8.125 A J-coupling Fermi Contact ************************************ ************************************ ************************************ P 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 4 Eigenvalue sigma_xx ************ P 4 Eigenvector sigma_xx 0.8430 0.5324 0.0769 P 4 Eigenvalue sigma_yy ************ P 4 Eigenvector sigma_yy -0.5171 0.7625 0.3888 P 4 Eigenvalue sigma_zz ************ P 4 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 P 4 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ P 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 4 Eigenvalue sigma_xx ************ P 4 Eigenvector sigma_xx -0.9828 -0.1300 0.1315 P 4 Eigenvalue sigma_yy ************ P 4 Eigenvector sigma_yy -0.0761 0.9324 0.3534 P 4 Eigenvalue sigma_zz ************ P 4 Eigenvector sigma_zz 0.1685 -0.3373 0.9262 P 4 Anisotropy: ************ J-coupling Paramagnetic 0.0732 0.0009 0.0197 0.0062 0.0843 0.0053 0.0351 0.0123 0.0078 P 4 Isotropic: 0.0551 10^19kg m^-2 s^-2 A^-2 P 4 Eigenvalue sigma_xx -0.0028 P 4 Eigenvector sigma_xx -0.3352 -0.0814 0.9386 P 4 Eigenvalue sigma_yy 0.0777 P 4 Eigenvector sigma_yy -0.7270 0.6561 -0.2027 P 4 Eigenvalue sigma_zz 0.0904 P 4 Eigenvector sigma_zz -0.5993 -0.7503 -0.2791 P 4 Anisotropy: 0.0529 J-coupling Diamagnetic -0.0544 -0.0009 -0.0154 -0.0011 -0.0520 0.0011 -0.0246 -0.0015 -0.0128 P 4 Isotropic: -0.0397 10^19kg m^-2 s^-2 A^-2 P 4 Eigenvalue sigma_xx -0.0047 P 4 Eigenvector sigma_xx -0.3737 0.0032 0.9276 P 4 Eigenvalue sigma_yy -0.0519 P 4 Eigenvector sigma_yy -0.0845 0.9957 -0.0375 P 4 Eigenvalue sigma_zz -0.0625 P 4 Eigenvector sigma_zz -0.9237 -0.0924 -0.3718 P 4 Anisotropy: -0.0342 J-coupling Total ************************************ ************************************ ************************************ P 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 4 Eigenvalue sigma_xx ************ P 4 Eigenvector sigma_xx 0.9862 0.0551 -0.1560 P 4 Eigenvalue sigma_yy ************ P 4 Eigenvector sigma_yy 0.0039 0.9348 0.3551 P 4 Eigenvalue sigma_zz ************ P 4 Eigenvector sigma_zz 0.1654 -0.3508 0.9217 P 4 Anisotropy: ************ ============ Atom: P 5 ============ P 5 Coordinates -3.402 -0.093 10.247 A J-coupling Fermi Contact ************************************ ************************************ ************************************ P 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 5 Eigenvalue sigma_xx ************ P 5 Eigenvector sigma_xx 0.8408 0.5356 0.0783 P 5 Eigenvalue sigma_yy ************ P 5 Eigenvector sigma_yy -0.5205 0.7602 0.3888 P 5 Eigenvalue sigma_zz ************ P 5 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 P 5 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ P 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 5 Eigenvalue sigma_xx ************ P 5 Eigenvector sigma_xx 0.7400 0.4209 -0.5246 P 5 Eigenvalue sigma_yy ************ P 5 Eigenvector sigma_yy -0.2579 0.8980 0.3565 P 5 Eigenvalue sigma_zz ************ P 5 Eigenvector sigma_zz 0.6212 -0.1285 0.7731 P 5 Anisotropy: ************ J-coupling Paramagnetic 0.0392 -0.0064 0.0076 0.0060 0.0666 0.0001 0.0269 0.0154 0.0008 P 5 Isotropic: 0.0355 10^19kg m^-2 s^-2 A^-2 P 5 Eigenvalue sigma_xx -0.0065 P 5 Eigenvector sigma_xx -0.3517 -0.0993 0.9308 P 5 Eigenvalue sigma_yy 0.0455 P 5 Eigenvector sigma_yy 0.9333 -0.1142 0.3405 P 5 Eigenvalue sigma_zz 0.0677 P 5 Eigenvector sigma_zz 0.0725 0.9885 0.1328 P 5 Anisotropy: 0.0482 J-coupling Diamagnetic -0.0320 0.0000 -0.0092 -0.0005 -0.0549 0.0018 -0.0173 -0.0006 -0.0030 P 5 Isotropic: -0.0300 10^19kg m^-2 s^-2 A^-2 P 5 Eigenvalue sigma_xx 0.0022 P 5 Eigenvector sigma_xx -0.3616 0.0121 0.9322 P 5 Eigenvalue sigma_yy -0.0372 P 5 Eigenvector sigma_yy -0.9323 0.0011 -0.3617 P 5 Eigenvalue sigma_zz -0.0549 P 5 Eigenvector sigma_zz -0.0054 -0.9999 0.0108 P 5 Anisotropy: -0.0374 J-coupling Total ************************************ ************************************ ************************************ P 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 5 Eigenvalue sigma_xx ************ P 5 Eigenvector sigma_xx 0.7842 0.6037 0.1431 P 5 Eigenvalue sigma_yy ************ P 5 Eigenvector sigma_yy -0.6073 0.6998 0.3761 P 5 Eigenvalue sigma_zz ************ P 5 Eigenvector sigma_zz 0.1269 -0.3818 0.9155 P 5 Anisotropy: ************ ============ Atom: P 6 ============ P 6 Coordinates -0.911 2.420 8.125 A J-coupling Fermi Contact ************************************ ************************************ ************************************ P 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 6 Eigenvalue sigma_xx ************ P 6 Eigenvector sigma_xx 0.8403 0.5364 0.0787 P 6 Eigenvalue sigma_yy ************ P 6 Eigenvector sigma_yy -0.5214 0.7596 0.3887 P 6 Eigenvalue sigma_zz ************ P 6 Eigenvector sigma_zz 0.1488 -0.3677 0.9180 P 6 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ P 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 6 Eigenvalue sigma_xx ************ P 6 Eigenvector sigma_xx 0.7310 -0.6657 -0.1499 P 6 Eigenvalue sigma_yy ************ P 6 Eigenvector sigma_yy 0.4662 0.3268 0.8221 P 6 Eigenvalue sigma_zz ************ P 6 Eigenvector sigma_zz 0.4983 0.6709 -0.5492 P 6 Anisotropy: ************ J-coupling Paramagnetic 0.0776 -0.0060 -0.0319 -0.0145 0.0609 -0.0367 0.0056 -0.0326 -0.0214 P 6 Isotropic: 0.0390 10^19kg m^-2 s^-2 A^-2 P 6 Eigenvalue sigma_xx -0.0362 P 6 Eigenvector sigma_xx 0.1387 0.3453 0.9282 P 6 Eigenvalue sigma_yy 0.0707 P 6 Eigenvector sigma_yy 0.4834 0.7944 -0.3678 P 6 Eigenvalue sigma_zz 0.0826 P 6 Eigenvector sigma_zz -0.8644 0.4997 -0.0567 P 6 Anisotropy: 0.0654 J-coupling Diamagnetic -0.0575 0.0007 0.0117 0.0021 -0.0469 0.0055 0.0050 0.0128 0.0096 P 6 Isotropic: -0.0316 10^19kg m^-2 s^-2 A^-2 P 6 Eigenvalue sigma_xx 0.0121 P 6 Eigenvector sigma_xx 0.1212 0.1554 0.9804 P 6 Eigenvalue sigma_yy -0.0483 P 6 Eigenvector sigma_yy 0.0077 0.9875 -0.1575 P 6 Eigenvalue sigma_zz -0.0585 P 6 Eigenvector sigma_zz -0.9926 0.0267 0.1185 P 6 Anisotropy: -0.0404 J-coupling Total ************************************ ************************************ ************************************ P 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 6 Eigenvalue sigma_xx ************ P 6 Eigenvector sigma_xx 0.5979 -0.7413 -0.3049 P 6 Eigenvalue sigma_yy ************ P 6 Eigenvector sigma_yy 0.6339 0.6701 -0.3860 P 6 Eigenvalue sigma_zz ************ P 6 Eigenvector sigma_zz 0.4905 0.0375 0.8706 P 6 Anisotropy: ************ ============ Atom: P 7 ============ P 7 Coordinates 9.015 -5.727 -0.001 A J-coupling Fermi Contact ************************************ ************************************ ************************************ P 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 7 Eigenvalue sigma_xx ************ P 7 Eigenvector sigma_xx 0.8428 0.5326 0.0770 P 7 Eigenvalue sigma_yy ************ P 7 Eigenvector sigma_yy -0.5173 0.7624 0.3888 P 7 Eigenvalue sigma_zz ************ P 7 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 P 7 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ P 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 7 Eigenvalue sigma_xx ************ P 7 Eigenvector sigma_xx 0.5473 0.7977 0.2532 P 7 Eigenvalue sigma_yy ************ P 7 Eigenvector sigma_yy 0.1845 -0.4101 0.8932 P 7 Eigenvalue sigma_zz ************ P 7 Eigenvector sigma_zz -0.8163 0.4421 0.3717 P 7 Anisotropy: ************ J-coupling Paramagnetic -0.0006 -0.0018 -0.0132 -0.0290 0.0502 0.0000 -0.0268 -0.0003 0.1213 P 7 Isotropic: 0.0570 10^19kg m^-2 s^-2 A^-2 P 7 Eigenvalue sigma_xx -0.0078 P 7 Eigenvector sigma_xx 0.9556 0.2545 0.1484 P 7 Eigenvalue sigma_yy 0.0541 P 7 Eigenvector sigma_yy 0.2463 -0.9666 0.0713 P 7 Eigenvalue sigma_zz 0.1246 P 7 Eigenvector sigma_zz -0.1616 0.0316 0.9864 P 7 Anisotropy: 0.1014 J-coupling Diamagnetic 0.0034 0.0040 0.0040 0.0053 -0.0349 0.0002 0.0124 0.0009 -0.0828 P 7 Isotropic: -0.0381 10^19kg m^-2 s^-2 A^-2 P 7 Eigenvalue sigma_xx 0.0047 P 7 Eigenvector sigma_xx 0.9886 0.1177 0.0936 P 7 Eigenvalue sigma_yy -0.0354 P 7 Eigenvector sigma_yy 0.1175 -0.9930 0.0082 P 7 Eigenvalue sigma_zz -0.0836 P 7 Eigenvector sigma_zz -0.0939 -0.0029 0.9956 P 7 Anisotropy: -0.0683 J-coupling Total ************************************ ************************************ ************************************ P 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 7 Eigenvalue sigma_xx ************ P 7 Eigenvector sigma_xx 0.7741 0.6217 0.1191 P 7 Eigenvalue sigma_yy ************ P 7 Eigenvector sigma_yy -0.1523 0.3656 -0.9182 P 7 Eigenvalue sigma_zz ************ P 7 Eigenvector sigma_zz -0.6145 0.6927 0.3777 P 7 Anisotropy: ************ ============ Atom: P 8 ============ P 8 Coordinates 6.523 -3.214 2.121 A J-coupling Fermi Contact ************************************ ************************************ ************************************ P 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 8 Eigenvalue sigma_xx ************ P 8 Eigenvector sigma_xx 0.8430 0.5324 0.0769 P 8 Eigenvalue sigma_yy ************ P 8 Eigenvector sigma_yy -0.5171 0.7625 0.3888 P 8 Eigenvalue sigma_zz ************ P 8 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 P 8 Anisotropy: ************ J-coupling Spin Dipole ************************************ ************************************ ************************************ P 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 8 Eigenvalue sigma_xx ************ P 8 Eigenvector sigma_xx -0.9828 -0.1298 0.1315 P 8 Eigenvalue sigma_yy ************ P 8 Eigenvector sigma_yy -0.0758 0.9324 0.3533 P 8 Eigenvalue sigma_zz ************ P 8 Eigenvector sigma_zz 0.1685 -0.3372 0.9262 P 8 Anisotropy: ************ J-coupling Paramagnetic -0.0450 -0.0017 0.0046 0.0063 0.1377 0.0066 -0.0698 -0.0004 0.1844 P 8 Isotropic: 0.0923 10^19kg m^-2 s^-2 A^-2 P 8 Eigenvalue sigma_xx -0.0496 P 8 Eigenvector sigma_xx -0.9903 0.0146 -0.1382 P 8 Eigenvalue sigma_yy 0.1375 P 8 Eigenvector sigma_yy 0.0219 0.9984 -0.0515 P 8 Eigenvalue sigma_zz 0.1891 P 8 Eigenvector sigma_zz -0.1372 0.0540 0.9891 P 8 Anisotropy: 0.1451 J-coupling Diamagnetic 0.0260 -0.0031 0.0015 -0.0019 -0.0600 -0.0009 0.0173 -0.0005 -0.0748 P 8 Isotropic: -0.0363 10^19kg m^-2 s^-2 A^-2 P 8 Eigenvalue sigma_xx 0.0269 P 8 Eigenvector sigma_xx 0.9953 -0.0294 0.0923 P 8 Eigenvalue sigma_yy -0.0601 P 8 Eigenvector sigma_yy 0.0318 0.9992 -0.0244 P 8 Eigenvalue sigma_zz -0.0757 P 8 Eigenvector sigma_zz 0.0916 -0.0272 -0.9954 P 8 Anisotropy: -0.0591 J-coupling Total ************************************ ************************************ ************************************ P 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 P 8 Eigenvalue sigma_xx ************ P 8 Eigenvector sigma_xx 0.9862 0.0549 -0.1560 P 8 Eigenvalue sigma_yy ************ P 8 Eigenvector sigma_yy 0.0041 0.9348 0.3551 P 8 Eigenvalue sigma_zz ************ P 8 Eigenvector sigma_zz 0.1654 -0.3508 0.9217 P 8 Anisotropy: ************ ========================== Perturbing Atom: Cu 1 ========================== Cu 1 Coordinates -1.919 -0.855 0.761 A J-coupling Fermi Contact 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Cu 1 Isotropic: 0.0000 10^19kg m^-2 s^-2 A^-2 Cu 1 Eigenvalue sigma_xx 0.0000 Cu 1 Eigenvector sigma_xx 0.0000 1.0000 0.0000 Cu 1 Eigenvalue sigma_yy 0.0000 Cu 1 Eigenvector sigma_yy 0.0000 0.0000 1.0000 Cu 1 Eigenvalue sigma_zz 0.0000 Cu 1 Eigenvector sigma_zz 1.0000 0.0000 0.0000 Cu 1 Anisotropy: 0.0000 J-coupling Spin Dipole ************************************ ************************************ ************************************ Cu 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 Cu 1 Eigenvalue sigma_xx ************ Cu 1 Eigenvector sigma_xx -0.8367 -0.5421 -0.0776 Cu 1 Eigenvalue sigma_yy ************ Cu 1 Eigenvector sigma_yy 0.5256 -0.7552 -0.3916 Cu 1 Eigenvalue sigma_zz ************ Cu 1 Eigenvector sigma_zz -0.1537 0.3685 -0.9168 Cu 1 Anisotropy: ************ J-coupling Paramagnetic -2701.0062 67.0789 -62.7738 68.8559 -2803.9935 -104.3939 -62.7974 -102.3370 -2914.7876 Cu 1 Isotropic: -2806.5958 10^19kg m^-2 s^-2 A^-2 Cu 1 Eigenvalue sigma_xx -2628.0614 Cu 1 Eigenvector sigma_xx 0.7824 0.5112 -0.3556 Cu 1 Eigenvalue sigma_yy -2813.5779 Cu 1 Eigenvector sigma_yy 0.6178 -0.7087 0.3405 Cu 1 Eigenvalue sigma_zz -2978.1480 Cu 1 Eigenvector sigma_zz 0.0780 0.4862 0.8704 Cu 1 Anisotropy: -257.3283 J-coupling Diamagnetic 80.2764 0.2797 -0.1518 0.2755 79.9818 -0.2395 -0.0521 -0.2249 79.8684 Cu 1 Isotropic: 80.0422 10^19kg m^-2 s^-2 A^-2 Cu 1 Eigenvalue sigma_xx 79.6675 Cu 1 Eigenvector sigma_xx 0.1977 -0.6895 -0.6968 Cu 1 Eigenvalue sigma_yy 79.9459 Cu 1 Eigenvector sigma_yy 0.5993 -0.4774 0.6425 Cu 1 Eigenvalue sigma_zz 80.5132 Cu 1 Eigenvector sigma_zz -0.7757 -0.5446 0.3188 Cu 1 Anisotropy: 0.7065 J-coupling Total ************************************ ************************************ ************************************ Cu 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 Cu 1 Eigenvalue sigma_xx ************ Cu 1 Eigenvector sigma_xx -0.8367 -0.5421 -0.0776 Cu 1 Eigenvalue sigma_yy ************ Cu 1 Eigenvector sigma_yy 0.5256 -0.7552 -0.3916 Cu 1 Eigenvalue sigma_zz ************ Cu 1 Eigenvector sigma_zz -0.1537 0.3685 -0.9168 Cu 1 Anisotropy: ************ ============ Atom: Cu 2 ============ Cu 2 Coordinates -10.499 4.779 9.485 A J-coupling Fermi Contact 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Cu 2 Isotropic: 0.0000 10^19kg m^-2 s^-2 A^-2 Cu 2 Eigenvalue sigma_xx 0.0000 Cu 2 Eigenvector sigma_xx 0.0000 1.0000 0.0000 Cu 2 Eigenvalue sigma_yy 0.0000 Cu 2 Eigenvector sigma_yy 0.0000 0.0000 1.0000 Cu 2 Eigenvalue sigma_zz 0.0000 Cu 2 Eigenvector sigma_zz 1.0000 0.0000 0.0000 Cu 2 Anisotropy: 0.0000 J-coupling Spin Dipole ************************************ ************************************ ************************************ Cu 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 Cu 2 Eigenvalue sigma_xx ************ Cu 2 Eigenvector sigma_xx 0.6624 -0.0549 -0.7471 Cu 2 Eigenvalue sigma_yy ************ Cu 2 Eigenvector sigma_yy -0.0315 -0.9985 0.0454 Cu 2 Eigenvalue sigma_zz ************ Cu 2 Eigenvector sigma_zz 0.7485 0.0066 0.6631 Cu 2 Anisotropy: ************ J-coupling Paramagnetic 0.7376 0.0306 -0.0040 0.0219 -0.0419 -0.0702 0.0769 -0.0882 0.7171 Cu 2 Isotropic: 0.4709 10^19kg m^-2 s^-2 A^-2 Cu 2 Eigenvalue sigma_xx -0.0512 Cu 2 Eigenvector sigma_xx -0.0379 0.9938 0.1042 Cu 2 Eigenvalue sigma_yy 0.6978 Cu 2 Eigenvector sigma_yy -0.6333 -0.1046 0.7668 Cu 2 Eigenvalue sigma_zz 0.7663 Cu 2 Eigenvector sigma_zz 0.7730 -0.0370 0.6333 Cu 2 Anisotropy: 0.4430 J-coupling Diamagnetic -0.1019 0.0009 -0.0102 -0.0017 -0.0372 0.0045 -0.0197 0.0024 -0.0414 Cu 2 Isotropic: -0.0602 10^19kg m^-2 s^-2 A^-2 Cu 2 Eigenvalue sigma_xx -0.0341 Cu 2 Eigenvector sigma_xx 0.1483 -0.7417 -0.6541 Cu 2 Eigenvalue sigma_yy -0.0411 Cu 2 Eigenvector sigma_yy -0.1727 -0.6707 0.7214 Cu 2 Eigenvalue sigma_zz -0.1054 Cu 2 Eigenvector sigma_zz -0.9738 0.0060 -0.2275 Cu 2 Anisotropy: -0.0678 J-coupling Total ************************************ ************************************ ************************************ Cu 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 Cu 2 Eigenvalue sigma_xx ************ Cu 2 Eigenvector sigma_xx 0.6624 -0.0549 -0.7471 Cu 2 Eigenvalue sigma_yy ************ Cu 2 Eigenvector sigma_yy -0.0315 -0.9985 0.0454 Cu 2 Eigenvalue sigma_zz ************ Cu 2 Eigenvector sigma_zz 0.7485 0.0066 0.6631 Cu 2 Anisotropy: ************ ============ Atom: Cu 3 ============ Cu 3 Coordinates -1.484 0.761 9.485 A J-coupling Fermi Contact 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Cu 3 Isotropic: 0.0000 10^19kg m^-2 s^-2 A^-2 Cu 3 Eigenvalue sigma_xx 0.0000 Cu 3 Eigenvector sigma_xx 0.0000 1.0000 0.0000 Cu 3 Eigenvalue sigma_yy 0.0000 Cu 3 Eigenvector sigma_yy 0.0000 0.0000 1.0000 Cu 3 Eigenvalue sigma_zz 0.0000 Cu 3 Eigenvector sigma_zz 1.0000 0.0000 0.0000 Cu 3 Anisotropy: 0.0000 J-coupling Spin Dipole ************************************ ************************************ ************************************ Cu 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 Cu 3 Eigenvalue sigma_xx ************ Cu 3 Eigenvector sigma_xx -0.8366 -0.5423 -0.0776 Cu 3 Eigenvalue sigma_yy ************ Cu 3 Eigenvector sigma_yy 0.5257 -0.7550 -0.3918 Cu 3 Eigenvalue sigma_zz ************ Cu 3 Eigenvector sigma_zz -0.1539 0.3686 -0.9168 Cu 3 Anisotropy: ************ J-coupling Paramagnetic -0.1003 -0.0346 -0.0154 -0.0436 -0.2102 0.0308 -0.0111 -0.0137 0.3187 Cu 3 Isotropic: 0.0027 10^19kg m^-2 s^-2 A^-2 Cu 3 Eigenvalue sigma_xx -0.0883 Cu 3 Eigenvector sigma_xx -0.9523 0.3028 -0.0373 Cu 3 Eigenvalue sigma_yy -0.2227 Cu 3 Eigenvector sigma_yy 0.3033 0.9529 -0.0076 Cu 3 Eigenvalue sigma_zz 0.3193 Cu 3 Eigenvector sigma_zz -0.0332 0.0186 0.9993 Cu 3 Anisotropy: 0.4748 J-coupling Diamagnetic -0.0440 -0.0010 0.0064 0.0009 -0.0598 -0.0018 0.0008 0.0029 0.0033 Cu 3 Isotropic: -0.0335 10^19kg m^-2 s^-2 A^-2 Cu 3 Eigenvalue sigma_xx 0.0036 Cu 3 Eigenvector sigma_xx 0.0760 0.0090 0.9971 Cu 3 Eigenvalue sigma_yy -0.0443 Cu 3 Eigenvector sigma_yy 0.9971 -0.0067 -0.0759 Cu 3 Eigenvalue sigma_zz -0.0598 Cu 3 Eigenvector sigma_zz 0.0060 0.9999 -0.0095 Cu 3 Anisotropy: -0.0394 J-coupling Total ************************************ ************************************ ************************************ Cu 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 Cu 3 Eigenvalue sigma_xx ************ Cu 3 Eigenvector sigma_xx -0.8366 -0.5423 -0.0776 Cu 3 Eigenvalue sigma_yy ************ Cu 3 Eigenvector sigma_yy 0.5257 -0.7550 -0.3918 Cu 3 Eigenvalue sigma_zz ************ Cu 3 Eigenvector sigma_zz -0.1539 0.3686 -0.9168 Cu 3 Anisotropy: ************ ============ Atom: Cu 4 ============ Cu 4 Coordinates 7.096 -4.873 0.761 A J-coupling Fermi Contact 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Cu 4 Isotropic: 0.0000 10^19kg m^-2 s^-2 A^-2 Cu 4 Eigenvalue sigma_xx 0.0000 Cu 4 Eigenvector sigma_xx 0.0000 1.0000 0.0000 Cu 4 Eigenvalue sigma_yy 0.0000 Cu 4 Eigenvector sigma_yy 0.0000 0.0000 1.0000 Cu 4 Eigenvalue sigma_zz 0.0000 Cu 4 Eigenvector sigma_zz 1.0000 0.0000 0.0000 Cu 4 Anisotropy: 0.0000 J-coupling Spin Dipole ************************************ ************************************ ************************************ Cu 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 Cu 4 Eigenvalue sigma_xx ************ Cu 4 Eigenvector sigma_xx 0.6618 -0.0550 -0.7476 Cu 4 Eigenvalue sigma_yy ************ Cu 4 Eigenvector sigma_yy -0.0316 -0.9985 0.0454 Cu 4 Eigenvalue sigma_zz ************ Cu 4 Eigenvector sigma_zz 0.7490 0.0064 0.6626 Cu 4 Anisotropy: ************ J-coupling Paramagnetic -0.0603 0.0289 -0.0217 0.0557 1.0150 -0.0859 -0.4900 -0.0774 1.0752 Cu 4 Isotropic: 0.6766 10^19kg m^-2 s^-2 A^-2 Cu 4 Eigenvalue sigma_xx -0.1158 Cu 4 Eigenvector sigma_xx 0.9778 -0.0215 0.2086 Cu 4 Eigenvalue sigma_yy 0.9672 Cu 4 Eigenvector sigma_yy 0.0813 -0.8781 -0.4716 Cu 4 Eigenvalue sigma_zz 1.1784 Cu 4 Eigenvector sigma_zz -0.1933 -0.4780 0.8568 Cu 4 Anisotropy: 0.7527 J-coupling Diamagnetic 0.0162 0.0001 -0.0013 0.0024 -0.0958 -0.0008 0.0419 -0.0004 -0.1273 Cu 4 Isotropic: -0.0690 10^19kg m^-2 s^-2 A^-2 Cu 4 Eigenvalue sigma_xx 0.0191 Cu 4 Eigenvector sigma_xx 0.9905 0.0103 0.1372 Cu 4 Eigenvalue sigma_yy -0.0958 Cu 4 Eigenvector sigma_yy -0.0072 0.9997 -0.0234 Cu 4 Eigenvalue sigma_zz -0.1301 Cu 4 Eigenvector sigma_zz 0.1374 -0.0222 -0.9903 Cu 4 Anisotropy: -0.0917 J-coupling Total ************************************ ************************************ ************************************ Cu 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 Cu 4 Eigenvalue sigma_xx ************ Cu 4 Eigenvector sigma_xx 0.6618 -0.0550 -0.7476 Cu 4 Eigenvalue sigma_yy ************ Cu 4 Eigenvector sigma_yy -0.0316 -0.9985 0.0454 Cu 4 Eigenvalue sigma_zz ************ Cu 4 Eigenvector sigma_zz 0.7490 0.0064 0.6626 Cu 4 Anisotropy: ************