Gaussian 16 2-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 99 99 (5D, 7F) def2QZVP RB3LYP def2QZVP SP #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 573.0804219999998 0 1 AuxInfo=1/0/N:2;4;6;9;12;15;18;21;24;27;30;33;36;40;42;44;47;50;53;56;59;62;65;68;71;74;78;79;80;81;83;85;90;93;96;77;1;39;89;3;5;7;8;10;11;13;14;16;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;41;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64;66;67;69;70;72;73;75;76;82;84;86;87;88;91;92;94;95;97;98;99/rA:99nP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0NiC0C0C0C0H0C0H0C0H0H0H0S0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.055,3.8335,5.4301;5.24,3.9701,4.9697;4.8207,2.9778,5.1777;7.0623,3.7452,7.2989;6.6383,4.7123,7.5836;8.4954,3.6954,7.8509;8.96,2.7437,7.573;9.1002,4.4838,7.3976;5.0959,4.2466,3.4624;5.5855,5.1948,3.2315;5.6083,3.4803,2.8776;6.2033,2.6375,7.9246;5.1788,2.6731,7.5484;6.608,1.6576,7.6503;7.4475,2.0996,4.8316;7.0237,1.3591,5.5118;6.9272,1.9874,3.8797;4.4564,5.0047,5.7959;4.5082,4.7672,6.8596;4.9045,5.9906,5.6703;6.1997,2.7581,9.4551;5.7069,3.6955,9.7372;5.6065,1.9481,9.8891;3.6246,4.3164,3.039;3.562,4.5538,1.9731;3.1622,3.3304,3.1697;8.497,3.818,9.3779;9.5216,3.7538,9.7547;8.1206,4.8089,9.6566;2.9869,5.0599,5.3607;2.5017,4.1027,5.5887;2.4656,5.824,5.9439;7.6213,2.7409,10.0256;7.5945,2.8748,11.1105;8.0691,1.7567,9.8419;2.8534,5.349,3.864;1.7998,5.3599,3.5703;3.2526,6.3477,3.6555;9.7728,3.4253,3.9561;11.564,3.1383,4.4396;11.7286,2.059,4.3297;9.7246,3.2608,2.0957;10.3609,4.0905,1.7704;8.3118,3.5361,1.5562;7.6335,2.7446,1.892;7.9355,4.4753,1.9672;11.7663,3.5176,5.9181;11.5339,4.58,6.0354;11.0706,2.9702,6.5578;10.2781,1.9506,1.5194;11.2869,1.7526,1.8882;9.6521,1.1137,1.8477;8.9498,1.8902,4.6422;9.1548,1.0281,4.0054;9.4301,1.6947,5.6018;12.5809,3.8784,3.5539;12.473,3.5846,2.5084;12.3849,4.9516,3.6051;10.2806,1.9912,-.0151;10.9779,2.7676,-.3497;10.6529,1.0418,-.4109;13.2039,3.2493,6.3765;13.3202,3.562,7.4183;13.3998,2.1703,6.3477;8.3085,3.5771,.025;7.2907,3.7433,-.3398;8.9059,4.4333,-.3073;14.0166,3.5987,4.0155;14.2432,2.534,3.8773;14.7163,4.1532,3.3837;8.8849,2.2896,-.572;8.9203,2.359,-1.6628;8.2176,1.4526,-.3324;14.2177,3.9715,5.4861;15.238,3.7367,5.803;14.089,5.0534,5.6015;8.592,5.2403,4.6697;7.4827,6.7233,5.2554;7.4413,7.1527,6.5896;6.6966,7.4411,4.3409;6.6439,8.222,6.9969;8.0511,6.6489,7.3318;5.895,8.509,4.7356;6.7226,7.1697,3.2913;5.8567,8.9016,6.0718;6.6388,8.5248,8.039;5.3003,9.0386,3.9984;5.2331,9.7312,6.3839;10.2196,6.5912,3.9392;9.8751,8.3837,4.2548;9.0249,8.6973,3.6482;9.5877,8.5096,5.299;11.0945,9.2417,3.9337;11.94,8.9146,4.5469;11.3884,9.0832,2.8912;10.8266,10.7289,4.1736;10.0037,11.0882,3.5491;10.5545,10.9179,5.216;11.7076,11.3348,3.9441; g16 /aplic/Gaussian/g16a03_iqtc04/g16/l1.exe "/scratch/2115920.1.iqtc04.q/Gau-22677.inp" -scrdir="/scratch/2115920.1.iqtc04.q/" chk=Ni_S_alkyl_Ph_dcyp.chk mem=16GB nprocshared=8 #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) nosymm empirica 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=45,7=101,8=11,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 TEXT 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 31 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 31 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 58 12 12 12 12 1 12 1 12 1 1 1 32 12 1 1 12 1 1 12 1 1 1 30.9737634 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16a03_iqtc04/g16/l101.exe) 0.10000e-02 0.10000e-05 F 99 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Grimme-D3 -0.1566994363 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 573.0804219999998 AuxInfo=1/0/N:2;4;6;9;12;15;18;21;24;27;30;33;36;40;42;44;47;50;53;56;59;62;65;68;71;74;78;79;80;81;83;85;90;93;96;77;1;39;89;3;5;7;8;10;11;13;14;16;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;41;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64;66;67;69;70;72;73;75;76;82;84;86;87;88;91;92;94;95;97;98;99/rA:99nP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0NiC0C0C0C0H0C0H0C0H0H0H0S0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.055,3.8335,5.4301;5.24,3.9701,4.9697;4.8207,2.9778,5.1777;7.0623,3.7452,7.2989;6.6383,4.7123,7.5836;8.4954,3.6954,7.8509;8.96,2.7437,7.573;9.1002,4.4838,7.3976;5.0958,4.2466,3.4624;5.5855,5.1949,3.2315;5.6083,3.4803,2.8776;6.2033,2.6375,7.9246;5.1788,2.6731,7.5484;6.608,1.6576,7.6503;7.4475,2.0996,4.8316;7.0237,1.3591,5.5118;6.9272,1.9874,3.8797;4.4564,5.0047,5.7959;4.5082,4.7672,6.8596;4.9045,5.9906,5.6703;6.1997,2.7581,9.4551;5.7069,3.6955,9.7372;5.6065,1.9481,9.8891;3.6246,4.3164,3.039;3.562,4.5538,1.9731;3.1622,3.3304,3.1697;8.497,3.818,9.3779;9.5216,3.7538,9.7547;8.1206,4.8089,9.6566;2.9869,5.0599,5.3607;2.5017,4.1027,5.5887;2.4656,5.824,5.9439;7.6213,2.7409,10.0256;7.5945,2.8748,11.1105;8.0691,1.7567,9.8419;2.8534,5.349,3.864;1.7998,5.3599,3.5703;3.2526,6.3477,3.6556;9.7728,3.4253,3.9561;11.564,3.1383,4.4396;11.7286,2.059,4.3297;9.7246,3.2608,2.0958;10.3609,4.0905,1.7704;8.3118,3.5361,1.5562;7.6335,2.7446,1.892;7.9355,4.4753,1.9672;11.7663,3.5176,5.9181;11.5339,4.58,6.0354;11.0706,2.9702,6.5578;10.2781,1.9506,1.5194;11.2869,1.7526,1.8882;9.6521,1.1137,1.8477;8.9498,1.8902,4.6422;9.1548,1.0281,4.0054;9.4301,1.6947,5.6018;12.5809,3.8784,3.5539;12.473,3.5846,2.5084;12.385,4.9515,3.6051;10.2806,1.9912,-.0151;10.9779,2.7676,-.3497;10.6529,1.0419,-.4109;13.2039,3.2493,6.3765;13.3202,3.562,7.4183;13.3998,2.1703,6.3477;8.3085,3.5771,.025;7.2907,3.7433,-.3398;8.9059,4.4333,-.3073;14.0166,3.5987,4.0155;14.2432,2.534,3.8772;14.7163,4.1532,3.3837;8.885,2.2896,-.572;8.9203,2.3591,-1.6628;8.2176,1.4526,-.3324;14.2177,3.9715,5.4861;15.238,3.7367,5.803;14.089,5.0534,5.6015;8.592,5.2403,4.6697;7.4827,6.7232,5.2554;7.4413,7.1527,6.5896;6.6967,7.4411,4.3409;6.6439,8.222,6.9969;8.0511,6.6489,7.3318;5.895,8.509,4.7356;6.7226,7.1697,3.2913;5.8567,8.9016,6.0718;6.6388,8.5248,8.039;5.3003,9.0386,3.9984;5.2331,9.7312,6.3839;10.2196,6.5912,3.9392;9.8751,8.3837,4.2548;9.0249,8.6973,3.6482;9.5877,8.5096,5.299;11.0945,9.2417,3.9338;11.94,8.9146,4.5469;11.3884,9.0832,2.8912;10.8266,10.7289,4.1736;10.0037,11.0882,3.5491;10.5545,10.9179,5.216;11.7076,11.3348,3.9441; 0.0859914 0.0648729 0.0638479 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 4458 4378 4392 4431 4458 MxSgAt= 99 MxSgA2= 99. 1 Closed 1 1 1 -3958.46419068842 -3958.60094626962 -0.136755581190 -3957.17522003695 1.425726232666 -3959.18688527892 -2.011665241971 -3959.99816635395 -0.811281075032 -3960.07318435740 -0.075018003445 -3960.17744628167 -0.104261924276 -3960.19413233809 -0.016686056417 -3960.19563383601 -0.001501497922 -3960.19579043058 -0.000156594571 -3960.19579855549 -0.000008124905 -3960.19579917065 -0.000000615160 -3960.19579922316 -0.000000052511 -3960.19579923373 -0.000000010567 -3960.19579923568 -0.000000001950 -3960.19579923521 0.000000000467 -3960.19579924 16 3.947632353505e+03 -2.280364264405e+04 8.168526122715e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2097774993 LenY= 2072949687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1547029.500S Sat Sep 4 14:00:25 2021 -31.15949 -31.15584 -31.13400 -10.18336 -10.18305 -10.18188 -10.18019 -10.17934 -10.17818 -10.17153 -10.16947 -10.16715 -10.16620 -10.16481 -10.16430 -10.16430 -10.16404 -10.16363 -10.16231 -10.16170 -10.16123 -10.16062 -10.15965 -10.15940 -10.15921 -10.15781 -10.15773 -10.15688 -10.15556 -10.15520 -10.15430 -10.15322 -10.15228 -10.14678 -10.14547 -10.14495 -10.14185 -10.14179 -7.85575 -6.55268 -6.54741 -5.81879 -5.81454 -5.81216 -4.71398 -4.71347 -4.71078 -4.70871 -4.70821 -4.70528 -3.95652 -2.55820 -2.55425 -2.51819 -0.83935 -0.83559 -0.82894 -0.82639 -0.82588 -0.79131 -0.76680 -0.75937 -0.74601 -0.74341 -0.74124 -0.73902 -0.73610 -0.73536 -0.73288 -0.72051 -0.71365 -0.68419 -0.66686 -0.63735 -0.61542 -0.61254 -0.60865 -0.60647 -0.60074 -0.59830 -0.59643 -0.59493 -0.57677 -0.56815 -0.56189 -0.55890 -0.55242 -0.54918 -0.54754 -0.54039 -0.52520 -0.49182 -0.48063 -0.47862 -0.47346 -0.47245 -0.45954 -0.44896 -0.44423 -0.44187 -0.44088 -0.43906 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9.02038 9.02275 9.02314 9.03261 9.03772 9.04006 9.04307 9.04540 9.04988 9.05157 9.05404 9.06154 9.06781 9.07063 9.07700 9.08093 9.08859 9.09160 9.09840 9.10793 9.10948 9.11579 9.12248 9.12589 9.13126 9.13399 9.14071 9.14341 9.14762 9.14844 9.15075 9.15220 9.15469 9.15559 9.15966 9.16255 9.16725 9.17126 9.17248 9.17541 9.17592 9.18220 9.18473 9.18657 9.18930 9.19691 9.20147 9.20337 9.20697 9.20780 9.21033 9.21834 9.22000 9.22696 9.23016 9.23616 9.23815 9.23954 9.24594 9.25025 9.25600 9.26053 9.26475 9.26769 9.27233 9.27329 9.27636 9.28003 9.28327 9.28518 9.28688 9.29707 9.29995 9.30417 9.30572 9.30912 9.31327 9.31608 9.31988 9.32794 9.33562 9.33680 9.34471 9.35129 9.35404 9.35924 9.36272 9.36720 9.36951 9.38152 9.39138 9.42704 9.43173 9.43473 9.44158 9.44985 9.45046 9.45417 9.45981 9.46614 9.46772 9.47359 9.47848 9.48103 9.48890 9.49823 9.50817 9.52305 9.52773 9.53761 9.55292 9.57051 9.59645 9.60314 9.61185 9.61649 9.62056 9.62896 9.63655 9.63722 9.64009 9.64687 9.65211 9.66906 9.67510 9.68101 9.68718 9.68747 9.69085 9.69253 9.69450 9.69742 9.70114 9.70377 9.70817 9.70932 9.71282 9.71624 9.71727 9.71748 9.72685 9.73024 9.74376 9.74863 9.75596 9.75927 9.76625 9.77075 9.77554 9.78060 9.78559 9.79076 9.79436 9.79685 9.80501 9.81083 9.81178 9.81561 9.82109 9.82221 9.82368 9.83042 9.83245 9.83653 9.84706 9.85454 9.85771 9.86486 9.86943 9.87350 9.87630 9.87944 9.88207 9.88571 9.88800 9.88998 9.89584 9.89721 9.90567 9.90860 9.91720 9.92056 9.92156 9.92768 9.93051 9.93449 9.93474 9.93585 9.93829 9.94158 9.94759 9.95305 9.95575 9.96256 9.96304 9.97457 9.97903 9.98381 9.98942 10.00306 10.01007 10.01241 10.03500 10.03759 10.04024 10.04782 10.04996 10.06501 10.06875 10.07422 10.07574 10.07977 10.08148 10.08688 10.08969 10.09862 10.10692 10.11383 10.11610 10.12164 10.12259 10.12831 10.12995 10.13523 10.13615 10.13984 10.14234 10.14828 10.15791 10.15915 10.16207 10.16344 10.16673 10.17139 10.17673 10.17875 10.18239 10.18541 10.18808 10.19637 10.19876 10.20706 10.21558 10.21661 10.21845 10.22208 10.22378 10.22504 10.23017 10.23372 10.23565 10.23978 10.24170 10.24575 10.24952 10.25272 10.25595 10.25699 10.25852 10.26129 10.26702 10.27149 10.27286 10.27645 10.28149 10.28676 10.29280 10.29337 10.29896 10.30302 10.30697 10.32510 10.32908 10.33446 10.34280 10.34488 10.35256 10.35490 10.35576 10.36349 10.36618 10.37030 10.37819 10.37849 10.38305 10.38627 10.39308 10.39523 10.40082 10.40185 10.40346 10.40369 10.40871 10.41098 10.42190 10.43064 10.43387 10.48703 10.54303 10.54487 10.54730 10.54888 10.55261 10.56518 10.60676 10.62881 10.63441 10.63893 10.65107 10.68076 10.70266 10.70396 10.70831 10.71209 10.73350 10.73593 10.74452 10.75471 10.76202 10.76577 10.82643 10.99832 11.53474 11.53493 11.54730 11.55132 11.56406 11.56800 11.61153 11.61629 11.66389 11.72261 11.93759 12.13148 12.22485 12.31082 12.36948 12.37618 12.37946 12.40513 12.43295 12.43488 12.44295 12.44749 12.47344 12.47963 12.49059 12.49799 12.55572 12.57106 12.59957 12.61333 12.63551 12.68625 12.71498 12.74328 12.76735 12.77561 12.78896 12.82464 12.89604 13.03607 13.04541 13.06090 13.07531 13.08737 13.09332 13.11381 13.12303 13.13507 13.14291 13.15006 13.15801 13.16415 13.17898 13.18752 13.19121 13.19231 13.20173 13.21991 13.23615 13.23783 13.24782 13.25910 13.29136 13.29407 13.30235 13.30641 13.31589 13.33644 13.34353 13.35456 13.36473 18.72138 18.78903 19.03678 19.05369 19.10507 19.18073 20.33858 20.45928 20.46836 20.48395 20.57183 20.75711 20.82939 21.38623 21.42764 24.87069 28.33621 28.58393 28.64138 28.89875 28.91021 28.92792 29.02033 29.02883 29.03170 29.05025 29.07521 29.08292 29.08612 29.08756 29.08962 29.09608 29.10396 29.11565 29.12518 29.12805 29.13340 29.13469 29.14028 29.16721 29.17013 29.17178 29.18128 29.18461 29.18877 29.19319 29.19919 29.20113 29.23757 29.25630 29.25910 29.29243 29.35606 29.42762 41.66944 71.48663 71.51812 84.29299 138.05024 147.44668 147.66742 147.70922 147.93373 148.07296 148.10740 148.11792 148.12578 148.12753 148.14483 148.15087 148.15590 148.16026 148.17149 148.18210 148.19329 148.20221 148.20432 148.20882 148.21632 148.22454 148.27319 148.27880 148.27934 148.28237 148.28650 148.29423 148.29874 148.30378 148.31169 148.37056 148.38658 148.39604 148.40077 148.43195 383.15362 383.21017 451.36178 871.22395 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 P C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H P C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H Ni C C C C H C H C H H H S C H H C H H C H H H 0.372714 0.162223 -0.058264 0.396883 -0.099455 -0.071128 0.012326 0.038829 -0.060026 0.037914 0.028796 -0.170492 0.044920 0.036561 -0.289630 0.039880 0.046909 -0.063547 0.008863 0.015134 -0.085931 0.030752 0.026561 -0.115438 0.021343 0.026149 -0.142929 0.031843 0.034103 -0.100176 0.025265 0.020036 -0.075486 0.025302 0.029733 -0.093462 0.018804 0.038325 0.416835 0.113827 -0.056061 0.274963 -0.043365 -0.076508 0.020555 0.057605 -0.041525 0.051189 0.023178 -0.135928 0.046772 0.035230 -0.266644 0.040116 0.048207 -0.118396 0.025564 0.071332 -0.083899 0.036627 0.025977 -0.118801 0.024280 0.022513 -0.134992 0.025775 0.041486 -0.077031 0.020825 0.025273 -0.086552 0.024705 0.029461 -0.081965 0.018159 0.036776 0.633024 0.074570 -0.149318 -0.181863 -0.175034 0.072634 -0.149234 0.084271 -0.125792 0.061507 0.051275 0.053071 -0.691414 0.083873 0.031623 0.033755 -0.116810 0.034915 0.035734 -0.147776 0.036967 0.039379 0.030875 -0.00000 -2.2975 -8.4722 0.8228 8.8167 -315.4853 -362.2971 -259.6739 -87.4801 -3.2398 -34.6152 -2.9999 -49.8117 52.8116 -87.4801 -3.2398 -34.6152 -7494.7208 -4627.0402 -3743.0051 -3169.9596 -2200.9988 -1427.5402 -2238.3988 -1409.2168 -1685.9646 -348.6938 -137057.4398 -51754.9122 -45167.2693 -41671.0811 -33980.4387 -39444.9247 -22073.9934 -30910.7424 -18853.6372 -37786.2213 -29362.5664 -16985.0271 -9829.1693 -14282.9736 -11946.8202 GINC-G1NODEN9 G1FRANK 04-Sep-2021 0 TEXT 0 1 Version=ES64L-G16RevA.03 HF=-3960.1957992 RMSD=2.097e-09 Dipole=-0.9038952,-3.333225,0.3237154 Quadrupole=-2.2303504,-37.0337509,39.2641013,-65.0392974,-2.4087395,-25.7355656 PG=C01 [X(C35H60Ni1P2S1)] 0 7.054996 3.83354 5.43008 0 5.239961 3.970051 4.969665 0 4.820655 2.977783 5.17772 0 7.062295 3.745168 7.298949 0 6.638328 4.712285 7.583588 0 8.495404 3.695432 7.850896 0 8.959987 2.743744 7.572992 0 9.100185 4.483803 7.397594 0 5.095847 4.246579 3.462406 0 5.585508 5.194854 3.231497 0 5.608323 3.480267 2.877611 0 6.203337 2.637505 7.924591 0 5.17881 2.673091 7.548402 0 6.608031 1.657564 7.650325 0 7.44752 2.099598 4.831589 0 7.023672 1.359057 5.511769 0 6.927246 1.98745 3.879691 0 4.45636 5.004708 5.795902 0 4.508223 4.767249 6.859592 0 4.90448 5.990605 5.670322 0 6.199721 2.758088 9.455114 0 5.706887 3.695489 9.737189 0 5.606476 1.948058 9.889135 0 3.624628 4.31641 3.039029 0 3.561961 4.553765 1.973079 0 3.162167 3.330416 3.169662 0 8.497 3.81805 9.377868 0 9.521637 3.753778 9.754724 0 8.120634 4.808863 9.656611 0 2.986936 5.059881 5.360671 0 2.501697 4.102659 5.588658 0 2.46559 5.823985 5.943933 0 7.621278 2.740939 10.025554 0 7.594542 2.874787 11.110548 0 8.069051 1.756683 9.841942 0 2.853386 5.348974 3.863991 0 1.799794 5.359924 3.570327 0 3.25258 6.347744 3.655554 0 9.772836 3.42526 3.956062 0 11.564026 3.138321 4.439596 0 11.728594 2.059042 4.329687 0 9.724566 3.260756 2.095751 0 10.360934 4.090542 1.770414 0 8.311798 3.536058 1.556213 0 7.633543 2.744595 1.892024 0 7.935541 4.475255 1.967167 0 11.766349 3.517612 5.91809 0 11.533926 4.580021 6.035393 0 11.07062 2.970244 6.557797 0 10.278131 1.950586 1.51944 0 11.286887 1.752585 1.888224 0 9.652056 1.113657 1.847667 0 8.949846 1.890229 4.642239 0 9.154815 1.02808 4.005359 0 9.430103 1.694726 5.601808 0 12.580945 3.878406 3.553896 0 12.473001 3.584611 2.508365 0 12.384952 4.951549 3.605111 0 10.280579 1.991246 -0.01511 0 10.977932 2.767613 -0.349718 0 10.652858 1.041852 -0.410918 0 13.203872 3.249335 6.376466 0 13.320203 3.56201 7.41826 0 13.399822 2.170329 6.34767 0 8.308476 3.577064 0.024955 0 7.290725 3.743277 -0.339838 0 8.905882 4.433299 -0.30734 0 14.016568 3.598713 4.01547 0 14.243187 2.534038 3.877245 0 14.716268 4.153196 3.383674 0 8.884953 2.289563 -0.571994 0 8.920326 2.359052 -1.66282 0 8.217588 1.45262 -0.33243 0 14.217673 3.971509 5.486143 0 15.238035 3.736659 5.802969 0 14.089022 5.053399 5.601538 0 8.592002 5.240273 4.669672 0 7.482667 6.723247 5.255408 0 7.441297 7.152704 6.589648 0 6.696652 7.441095 4.340907 0 6.643881 8.221975 6.99692 0 8.051119 6.64888 7.331811 0 5.894973 8.508991 4.735582 0 6.722645 7.169736 3.291325 0 5.856711 8.901587 6.071827 0 6.638773 8.524833 8.039026 0 5.30035 9.038644 3.998378 0 5.233074 9.731247 6.383922 0 10.219616 6.591197 3.939238 0 9.875111 8.383707 4.254825 0 9.024856 8.697276 3.648244 0 9.587724 8.50962 5.298972 0 11.094547 9.241658 3.933752 0 11.94004 8.914628 4.54691 0 11.388386 9.083241 2.891218 0 10.826639 10.728887 4.173595 0 10.003672 11.088226 3.549072 0 10.554456 10.917924 5.215985 0 11.707607 11.334803 3.944103