Gaussian 09 GINC-G16NODES1 G1JESUS Title Card Required ES64L-G09RevD.01 29-Jun-2021 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 331.77339999999987 0 1 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-3.8311,-5.3665,-.1162;-2.4641,-5.4393,.0677;-1.6994,-4.2512,.0788;-2.3894,-3.027,-.1026;-4.4315,-4.1067,-.2875;-.2747,-4.2369,.2611;-1.6498,-1.7852,-.0978;-.2444,-1.8079,.0845;.4234,-3.0658,.2643;.4251,-.5625,.0827;1.5027,-.5342,.2209;-.2999,.6004,-.0923;-1.6965,.5146,-.2649;.2368,-5.1857,.3978;-4.4478,-6.2589,-.131;-1.9679,-6.3964,.2032;-5.5021,-4.0092,-.4334;1.501,-3.0652,.4039;.1848,1.5713,-.0972;-2.303,1.4057,-.4039;-2.3485,-.6391,-.2679;-3.7377,-2.9695,-.281;-4.4247,-.994,-.4692;-6.0902,-.0195,-.6698;-7.1214,.5838,-.7941;-8.4435,1.3573,-.9534;-8.9327,1.6475,-2.2274;-9.1519,1.7677,.1758;-10.1297,2.3485,-2.3719;-8.3736,1.3245,-3.1175;-10.3498,2.4681,.0314;-8.7666,1.539,1.18;-10.8388,2.7587,-1.2422;-10.5151,2.5778,-3.376;-10.9084,2.7912,.922;-11.7826,3.3113,-1.3564;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2089936.1.iqtc06.q/Gau-129099.inp" -scrdir="/scratch/2089936.1.iqtc06.q/" mem=8GB nprocshared=4 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm c 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 21 22 23 24 25 26 26 27 27 28 28 29 29 31 31 33 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.3812 1.4061 1.0848 1.413 1.0867 1.4169 1.4364 1.4454 1.3613 1.0849 1.3322 1.3634 1.0865 1.4173 1.3531 1.4355 1.414 1.0866 1.0868 1.3815 1.4099 1.0851 1.0868 1.3252 2.116 2.1 1.94 1.2012 1.54 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 7 13 4 4 5 21 21 22 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 23 23 22 24 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 119.0799 121.405 119.515 119.5003 120.9935 119.5062 117.5062 123.105 119.3888 119.5106 122.3892 118.1 121.2158 122.8119 115.9722 121.1082 118.3074 120.5844 119.613 117.5837 122.8031 119.4318 117.0791 123.4886 120.9473 120.5663 118.4863 119.4847 119.5493 120.9659 118.9509 121.2902 119.7587 121.2367 122.731 116.0323 118.8865 112.1239 128.977 118.7124 112.0568 129.2152 80.1098 140.1735 139.6962 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 23 24 23 24 24 25 24 25 25 26 25 26 17 30 17 30 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 3 7 7 1 1 17 17 3 3 14 14 4 4 21 21 4 4 8 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 12 20 20 7 7 13 13 4 4 5 5 21 21 22 22 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 22 22 22 22 9 9 9 9 8 8 8 8 21 21 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 23 5 23 4 23 4 23 8 18 8 18 9 10 9 10 13 23 13 23 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 23 7 23 22 24 22 24 21 24 21 24 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 -0.0461 179.9938 179.9445 -0.0156 -179.9289 0.0034 0.0803 -179.9874 0.0004 -179.8782 179.9611 0.0825 179.9561 0.0922 -0.1606 179.9755 179.9706 -0.0731 0.0942 -179.9496 0.1751 -179.6858 -179.9552 0.1838 -0.1351 178.5583 179.9992 -1.3074 0.0863 -178.3507 -179.978 1.5849 -0.0388 179.9394 -179.994 -0.0158 -0.1197 -179.8775 179.7337 -0.0241 179.8561 1.0342 -0.0001 -178.8219 0.0524 -179.9262 179.7938 -0.1848 179.9014 0.0054 0.1544 -179.7416 0.0346 179.9252 -179.8599 0.0308 179.9016 -0.0616 0.0092 -179.954 0.0438 178.6398 -179.9213 -1.3252 -1.3093 177.1384 -179.9823 -1.5347 1.3948 -177.0681 179.9158 1.4529 91.2495 -88.7557 -91.1151 88.8796 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0055 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 216 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. Berny optimization. local minimum Step number 33 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00243 0.00389 0.00587 0.01165 0.01387 0.01712 0.01754 0.01800 0.01843 0.01936 0.01973 0.01992 0.02062 0.02075 0.02078 0.02094 0.02117 0.02131 0.02147 0.02154 0.02156 0.02172 0.02181 0.02187 0.02194 0.02230 0.02254 0.02276 0.02298 0.02365 0.02422 0.02541 0.03763 0.04094 0.05137 0.06810 0.07804 0.14135 0.15288 0.15934 0.15977 0.15998 0.15999 0.16004 0.16005 0.16007 0.16010 0.16031 0.16037 0.16074 0.16194 0.19264 0.20388 0.21853 0.22127 0.22159 0.22288 0.22628 0.23045 0.23493 0.24119 0.24590 0.24976 0.25005 0.30276 0.33090 0.33713 0.33726 0.33759 0.33919 0.34269 0.35185 0.35190 0.35202 0.35210 0.35223 0.35383 0.35415 0.35422 0.36198 0.39326 0.39896 0.40276 0.40902 0.41376 0.41663 0.42262 0.43372 0.43790 0.44822 0.45425 0.46059 0.46523 0.47156 0.48807 0.49987 0.50845 0.51444 0.57489 0.58580 1.21984 -3.43179051e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.61075 2.66466 2.05058 2.67198 2.05376 2.67753 2.71356 2.72832 2.55757 2.05336 2.50516 2.57739 2.05350 2.67687 2.56922 2.71468 2.67030 2.05322 2.05368 2.61053 2.65827 2.04996 2.05040 2.51592 3.86260 4.28969 3.49703 2.32927 2.69669 2.66921 2.66943 2.63309 2.05284 2.63317 2.05292 2.64219 2.05504 2.64210 2.05501 2.05398 2.07735 2.11697 2.08886 2.08540 2.11155 2.08624 2.04258 2.15782 2.08278 2.08874 2.14685 2.04759 2.11466 2.14277 2.02576 2.11138 2.06823 2.10357 2.08759 2.05470 2.14089 2.08206 2.04811 2.15301 2.11380 2.10434 2.06504 2.08698 2.08520 2.11101 2.07907 2.11866 2.08545 2.11630 2.14333 2.02356 2.06976 2.04859 2.16455 2.07141 1.92537 2.28572 1.34753 2.68279 2.25252 2.11145 2.11165 2.06008 2.10888 2.07462 2.09969 2.10856 2.07506 2.09956 2.10250 2.08602 2.09467 2.10275 2.08598 2.09446 2.08360 2.09991 2.09967 3.13579 3.14435 3.14363 3.14745 0.00058 -3.14056 -3.14153 0.00052 -3.14092 -0.00040 0.00118 -3.14149 -0.00061 -3.13853 3.14054 0.00261 3.14018 0.00047 -0.00492 3.13856 3.13870 -0.00260 0.00085 -3.14044 0.00732 -3.13192 -3.13605 0.00790 -0.00028 3.10581 -3.14004 -0.03395 0.00024 -3.09726 3.14082 0.04332 0.00086 3.14110 -3.14103 -0.00079 -0.00561 3.14007 3.13350 -0.00400 -3.13899 0.02728 0.00503 -3.11188 0.00156 -3.13871 3.13880 -0.00147 3.14024 -0.00054 0.00292 -3.13786 0.00379 -3.14151 -3.13698 0.00091 3.13698 -0.00288 -0.00097 -3.14084 -0.00153 3.11362 -3.14147 -0.02633 -0.03371 3.07281 3.13403 -0.04264 0.03606 -3.08553 3.13640 0.01481 1.58105 -1.55918 -1.60425 1.53870 -3.13929 -0.00018 0.00193 3.14104 3.13989 -0.00178 -0.00133 3.14019 -0.00147 3.13982 -3.14054 0.00075 0.00026 3.14108 -3.14126 -0.00044 0.00035 3.14123 -3.14093 -0.00006 0.00025 -3.14063 -3.14057 0.00174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00000 0.00005 0.00001 -0.00001 0.00003 0.00001 -0.00005 -0.00002 -0.00008 -0.00005 0.00002 -0.00006 0.00005 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 0.00005 0.00001 0.00005 0.00002 -0.00008 -0.00005 -0.00005 -0.00001 -0.00001 0.00008 0.00003 0.00011 0.00004 -0.00007 -0.00004 -0.00016 -0.00002 0.00004 -0.00007 -0.00001 0.00028 0.00011 0.00005 -0.00012 0.00000 -0.00001 0.00006 0.00006 0.00003 0.00002 -0.00004 -0.00005 -0.00006 0.00001 -0.00006 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00020 -0.00055 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00012 0.00014 0.00000 0.00011 -0.00011 0.00005 -0.00017 0.00012 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00001 -0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00005 -0.00001 0.00000 -0.00005 0.00004 -0.00006 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00008 0.00012 -0.00001 0.00004 -0.00001 -0.00008 0.00008 0.00001 -0.00002 0.00007 -0.00001 0.00007 0.00003 -0.00001 0.00006 0.00002 -0.00005 -0.00002 -0.00010 -0.00007 0.00002 -0.00008 0.00007 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00004 0.00004 0.00005 0.00002 0.00005 0.00003 -0.00007 -0.00005 -0.00005 -0.00003 0.00000 0.00010 0.00001 0.00012 0.00006 -0.00018 -0.00004 -0.00029 -0.00004 0.00011 -0.00012 0.00003 0.00020 0.00015 -0.00018 -0.00023 0.00001 0.00000 0.00008 0.00006 0.00002 0.00001 -0.00005 -0.00006 -0.00008 0.00000 -0.00007 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00006 0.00005 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00001 2.61075 2.66467 2.05058 2.67199 2.05376 2.67752 2.71356 2.72831 2.55758 2.05336 2.50516 2.57739 2.05349 2.67685 2.56923 2.71468 2.67031 2.05322 2.05368 2.61052 2.65829 2.04996 2.05040 2.51591 3.86280 4.28913 3.49703 2.32928 2.69670 2.66919 2.66943 2.63309 2.05284 2.63314 2.05292 2.64219 2.05504 2.64211 2.05501 2.05398 2.07736 2.11697 2.08886 2.08540 2.11154 2.08624 2.04258 2.15784 2.08276 2.08875 2.14686 2.04757 2.11466 2.14276 2.02576 2.11139 2.06824 2.10356 2.08759 2.05468 2.14091 2.08205 2.04811 2.15302 2.11381 2.10434 2.06504 2.08698 2.08519 2.11101 2.07907 2.11867 2.08544 2.11628 2.14333 2.02357 2.06974 2.04847 2.16469 2.07142 1.92548 2.28560 1.34758 2.68262 2.25264 2.11148 2.11162 2.06008 2.10888 2.07462 2.09969 2.10857 2.07504 2.09958 2.10250 2.08600 2.09468 2.10276 2.08597 2.09446 2.08359 2.09993 2.09967 3.13585 3.14437 3.14359 3.14743 0.00061 -3.14058 -3.14152 0.00047 -3.14093 -0.00040 0.00120 -3.14145 -0.00066 -3.13858 3.14053 0.00262 3.14013 0.00051 -0.00497 3.13859 3.13869 -0.00264 0.00086 -3.14047 0.00740 -3.13180 -3.13605 0.00794 -0.00029 3.10573 -3.13996 -0.03394 0.00022 -3.09719 3.14080 0.04339 0.00089 3.14109 -3.14098 -0.00077 -0.00566 3.14005 3.13341 -0.00407 -3.13897 0.02720 0.00510 -3.11191 0.00156 -3.13867 3.13877 -0.00146 3.14025 -0.00053 0.00296 -3.13782 0.00384 -3.14149 -3.13693 0.00093 3.13692 -0.00293 -0.00102 -3.14086 -0.00153 3.11372 -3.14146 -0.02621 -0.03365 3.07262 3.13399 -0.04293 0.03602 -3.08542 3.13629 0.01485 1.58125 -1.55903 -1.60443 1.53847 -3.13928 -0.00018 0.00201 3.14110 3.13990 -0.00177 -0.00138 3.14013 -0.00155 3.13982 -3.14061 0.00076 0.00029 3.14108 -3.14122 -0.00043 0.00041 3.14128 -3.14096 -0.00009 0.00022 -3.14065 -3.14057 0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.000772 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.845408e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 21 22 23 24 25 26 26 27 27 28 28 29 29 31 31 33 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.3816 1.4101 1.0851 1.414 1.0868 1.4169 1.436 1.4438 1.3534 1.0866 1.3257 1.3639 1.0867 1.4165 1.3596 1.4365 1.4131 1.0865 1.0868 1.3814 1.4067 1.0848 1.085 1.3314 2.044 2.27 1.8505 1.2326 1.427 1.4125 1.4126 1.3934 1.0863 1.3934 1.0864 1.3982 1.0875 1.3981 1.0875 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 7 13 4 4 5 21 21 22 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 23 23 22 24 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 119.0236 121.2937 119.6827 119.4846 120.9828 119.5326 117.0313 123.634 119.3343 119.6761 123.0056 117.3182 121.1609 122.7715 116.0676 120.9734 118.5011 120.5255 119.6099 117.7259 122.6641 119.2932 117.3482 123.3582 121.1119 120.5698 118.3182 119.5752 119.473 120.9518 119.1219 121.3902 119.4876 121.2549 122.8037 115.9414 118.5883 117.3756 124.0196 118.6833 110.3155 130.9619 77.2077 153.7127 129.06 120.9772 120.9887 118.0341 120.8297 118.8669 120.3033 120.8116 118.8923 120.2961 120.4642 119.5201 120.0157 120.4787 119.5177 120.0036 119.3816 120.3161 120.3023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 23 24 23 24 25 24 25 26 25 17 30 17 -1 -1 -2 179.6678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1582 180.1166 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 3 7 7 1 1 17 17 3 3 14 14 4 4 21 21 4 4 8 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 12 20 20 7 7 13 13 4 4 5 5 21 21 22 22 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 22 22 22 22 9 9 9 9 8 8 8 8 21 21 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 23 5 23 4 23 4 23 8 18 8 18 9 10 9 10 13 23 13 23 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 23 7 23 22 24 22 24 21 24 21 24 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 0.0333 -179.9407 -179.9962 0.0297 -179.9617 -0.0229 0.0674 -179.9939 -0.0349 -179.8246 179.9396 0.1498 179.9191 0.0268 -0.2816 179.826 179.834 -0.149 0.0489 -179.9342 0.4192 -179.4458 -179.6824 0.4526 -0.0163 177.9496 -179.911 -1.9451 0.0138 -177.4598 179.9555 2.4819 0.0495 179.972 -179.9678 -0.0453 -0.3215 179.9129 179.5365 -0.229 -179.8511 1.5631 0.2883 -178.2975 0.0896 -179.8346 179.8403 -0.0839 179.9225 -0.031 0.1673 -179.7862 0.2172 -179.9951 -179.7356 0.0521 179.736 -0.1649 -0.0558 -179.9567 -0.0875 178.3973 -179.9932 -1.5085 -1.9316 176.0589 179.5667 -2.4428 2.066 -176.788 179.7027 0.8487 90.5877 -89.3343 -91.9168 88.1613 -179.8678 -0.0104 0.1107 179.9682 179.9022 -0.1019 -0.0763 179.9196 -0.0842 179.8984 -179.9396 0.0429 0.0151 179.9708 -179.9808 -0.0251 0.0202 179.9791 -179.9623 -0.0034 0.0141 -179.9447 -179.9413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 5 6 7 8 9 10 12 13 24 25 26 27 28 29 31 33 21 22 11 14 15 16 17 18 19 20 30 32 34 35 36 6-31G* 23 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 29 19 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 30.2200000 13.1900000 355.77015800 70.86535700 0.00000000 0.00000000 P - F 2 2 33.1300000 13.2200000 233.89197600 53.94729900 0.00000000 0.00000000 D - F 2 2 38.4200000 13.2600000 -31.27216500 -2.74110400 0.00000000 0.00000000 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 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 36 36 36 1.00e+00 60 F Grimme-D3 -0.0303209750 PCM (using non-symmetric T matrix) SMD-Coulomb. 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AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-4.0037,-5.1776,-.1356;-2.6457,-5.3391,.0609;-1.805,-4.2023,.0785;-2.4229,-2.9415,-.1116;-4.5191,-3.8775,-.3151;-.3836,-4.2672,.2716;-1.6185,-1.7426,-.1023;-.2182,-1.8408,.0879;.3766,-3.1349,.2756;.523,-.6377,.0866;1.5996,-.6709,.2307;-.1326,.5643,-.097;-1.5281,.5629,-.2744;.0763,-5.2413,.415;-4.6757,-6.0294,-.1544;-2.2143,-6.3266,.2016;-5.5813,-3.7104,-.4716;1.4516,-3.1915,.4228;.4055,1.5062,-.1035;-2.0784,1.4871,-.4171;-2.2537,-.5533,-.2769;-3.7546,-2.7945,-.3035;-4.2867,-.5952,-.4843;-5.9519,.19,-.6721;-7.0638,.7064,-.7994;-8.3487,1.3105,-.9427;-8.8867,1.5804,-2.2206;-9.12,1.6567,.189;-10.1405,2.1728,-2.3569;-8.3049,1.3202,-3.1002;-10.3733,2.2483,.0448;-8.7201,1.4541,1.1786;-10.8917,2.5103,-1.227;-10.5335,2.3726,-3.351;-10.9494,2.5057,.9305;-11.8693,2.9727,-1.3361;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2 0.000000 1.381550 0.000000 2.414721 1.413952 0.000000 2.738526 2.414091 1.416887 0.000000 1.410078 2.405684 2.761612 2.304650 0.000000 3.754904 2.512054 1.435955 2.462325 4.195032 0.000000 4.182009 3.743844 2.473382 1.443766 3.607799 2.835179 0.000000 5.051129 4.258127 2.845176 2.472251 4.775766 2.438988 1.416538 0.000000 4.850639 3.746900 2.436804 2.832774 4.986814 1.363895 2.462019 1.436547 0.000000 6.414862 5.669589 4.257495 3.744992 6.006642 3.745581 2.417113 1.413063 2.508549 0.000000 7.200124 6.312224 4.907777 4.631824 6.929568 4.107148 3.408214 2.166493 2.751184 1.086760 0.000000 6.925041 6.418007 5.054574 4.187651 6.246447 4.852055 2.744061 2.413704 3.752583 1.381431 2.152596 0.000000 6.253107 6.016240 4.786305 3.620513 5.353939 4.993785 2.313716 2.761278 4.195673 2.403870 3.399972 1.406697 0.000000 4.117399 2.746662 2.175309 3.436870 4.848750 1.086663 3.921768 3.428848 2.132281 4.636815 4.821115 5.831845 6.061148 0.000000 1.085122 2.154893 3.410696 3.822544 2.163612 4.659232 5.265490 6.121439 5.838562 7.493612 8.260844 8.007476 7.306177 4.850384 0.000000 2.153063 1.086802 2.166868 3.405982 3.402569 2.756371 4.632543 4.911232 4.111676 6.314254 6.821641 7.204704 6.939975 2.543687 2.504659 0.000000 2.180512 3.399103 3.847684 3.270505 1.086592 5.279989 4.439844 5.707102 6.032099 6.856751 7.829280 6.935529 5.893091 5.927707 2.509709 4.316775 0.000000 5.832356 4.640173 3.427269 3.919187 6.055113 2.132621 3.435200 2.173707 1.086516 2.738119 2.532289 4.109275 4.843580 2.468424 6.777191 4.828765 7.108520 0.000000 8.007196 7.496333 6.124292 5.270874 7.299339 5.839137 3.827730 3.409966 4.656576 2.155508 2.505404 1.084791 2.158203 6.775342 9.088798 8.264971 7.949233 4.841445 0.000000 6.942927 6.866373 5.717493 4.452463 5.894564 6.038072 3.277438 3.845747 5.279100 3.396376 4.313225 2.177132 1.085024 7.113747 7.956920 7.839352 6.267954 5.920756 2.503685 0.000000 4.946341 4.813663 3.693623 2.399864 4.022836 4.194172 1.359572 2.435953 3.726681 2.801659 3.888416 2.404287 1.331368 5.280561 5.989008 5.793239 4.591045 4.602079 3.367984 2.052724 0.000000 2.401956 2.799496 2.434836 1.353408 1.325671 3.723276 2.389495 3.683538 4.185416 4.806376 5.784685 4.943974 4.028693 4.601957 3.366770 3.886298 2.050379 5.271559 5.986855 4.599420 2.697435 0.000000 4.604377 5.049234 4.414402 3.019591 3.294818 5.411971 2.929512 4.293218 5.364151 4.843666 5.930118 4.330276 2.999253 6.436653 5.458083 6.133089 3.373487 6.363366 5.155418 3.036015 2.044002 2.270004 0.000000 5.735401 6.483752 6.087060 4.751232 4.327191 7.194648 4.778913 6.129974 7.211288 6.571497 7.653857 5.859595 4.457281 8.186520 6.370072 7.563030 3.923082 8.212511 6.517095 4.092883 3.792778 3.724447 1.850546 0.000000 6.665386 7.537125 7.247164 5.942944 5.265193 8.396980 6.011271 7.357837 8.442220 7.755716 8.832516 6.968157 5.562435 9.371805 7.175716 8.601385 4.670509 9.444597 7.544214 5.060672 4.999705 4.842915 3.083131 1.232598 0.000000 7.850281 8.817530 8.617073 7.340682 6.478809 9.799406 7.437997 8.780530 9.867971 9.141220 10.211378 8.293156 6.893961 10.758695 8.245437 9.862376 5.752393 10.871034 8.796563 6.294827 6.408289 6.194046 4.510157 2.659616 1.427028 0.000000 8.594305 9.593457 9.427381 8.165546 7.245344 10.616407 8.267795 9.600839 10.689876 9.939079 11.001830 9.065121 7.679354 11.567902 8.939295 10.625860 6.478964 11.689290 9.530658 7.043789 7.233748 7.011000 5.376573 3.597780 2.471118 1.412484 0.000000 8.543403 9.532753 9.372744 8.129216 7.214489 10.555706 8.240884 9.564698 10.637258 9.912659 10.969444 9.058004 7.684255 11.497968 8.885143 10.555644 6.462509 11.632626 9.531179 7.069674 7.228177 6.988794 5.374413 3.595749 2.471359 1.412600 2.422003 0.000000 9.829745 10.883299 10.772797 9.526737 8.507342 11.982467 9.645626 10.978941 12.071062 11.295089 12.353636 10.385180 9.005674 12.924170 10.099103 11.900039 7.678067 13.072087 10.804658 8.320509 8.599950 8.346920 6.740534 4.930956 3.747255 2.440054 1.393371 2.790943 0.000000 8.337293 9.293230 9.102172 7.854365 7.007432 10.263240 7.942007 9.249278 10.325258 9.587478 10.637577 8.739359 7.381294 11.209482 8.710053 10.318441 6.295538 11.311742 9.213350 6.782056 6.935210 6.742226 5.163025 3.565008 2.685247 2.157948 1.086316 3.405358 2.156169 0.000000 9.785114 10.829762 10.725023 9.495610 8.480891 11.928798 9.622645 10.947493 12.024627 11.272052 12.325041 10.379179 9.010007 12.861693 10.050985 11.837327 7.663894 13.021619 10.805371 8.342589 8.595344 8.328172 6.738791 4.929428 3.747331 2.439973 2.790642 1.393412 2.414110 3.876953 0.000000 8.243319 9.181278 9.001351 7.787242 6.950224 10.151536 7.892614 9.183069 10.228644 9.539568 10.578832 8.727230 7.391299 11.080968 8.610330 10.189235 6.264788 11.207943 9.215462 6.830864 6.925540 6.701073 5.159455 3.561800 2.686050 2.158361 3.405548 1.086356 3.877296 4.300980 2.156163 0.000000 10.379812 11.457228 11.372381 10.133448 9.068911 12.593660 10.263756 11.601035 12.692533 11.913452 12.972200 10.991900 9.611314 13.530678 10.616790 12.467135 8.213890 13.696351 11.397289 8.909434 9.214295 8.940515 7.336296 5.485751 4.253171 2.826144 2.423197 2.423365 1.398188 3.408401 1.398139 3.408501 0.000000 10.487291 11.546777 11.453235 10.223254 9.189818 12.658207 10.342435 11.661174 12.748103 11.963457 13.011670 11.047021 9.686993 13.591197 10.729680 12.550149 8.355705 13.742028 11.443730 8.993388 9.304051 9.052092 7.486488 5.738559 4.617933 3.420675 2.148798 3.878416 1.087483 2.477351 3.401836 4.964764 2.158420 0.000000 10.412138 11.456333 11.372862 10.171435 9.145729 12.567456 10.304363 11.608580 12.669740 11.925074 12.963685 11.037508 9.694675 13.485000 10.648198 12.443565 8.331959 13.656507 11.445609 9.030407 9.296755 9.021082 7.483823 5.736336 4.618142 3.420630 3.878098 2.148794 3.401747 4.964404 1.087465 2.477244 2.158232 4.303692 0.000000 11.390212 12.494469 12.440701 11.212104 10.099124 13.671927 11.350567 12.686402 13.779037 12.985666 14.040739 12.045150 10.671236 14.602458 11.583709 13.492981 9.216814 14.783027 12.423436 9.945565 10.296313 10.008791 8.423214 6.572669 5.340091 3.913065 3.408292 3.408324 2.161144 4.306744 2.160954 4.306612 1.086921 2.490834 2.490353 0.000000 0.5263075 0.0975537 0.0847692 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 376 376 376 376 376 MxSgAt= 36 MxSgA2= 36. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 381 381 381 381 381 MxSgAt= 36 MxSgA2= 36. 1 4.52814857e+00 -2.66950245e+00 6.59107833e-01 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 6 6 6 6 6 6 6 6 6 6 1 6 6 1 1 1 1 1 1 1 7 7 29 6 6 6 6 6 6 1 6 1 6 1 1 1 0.000441595 -0.000861286 0.000167040 -0.000385000 -0.000047062 -0.000034889 0.001171902 0.000310628 0.000169316 -0.002010250 -0.003046030 -0.000033096 0.001383859 0.004354541 -0.000089474 -0.000072511 -0.000161033 0.000020261 0.001607819 -0.003754303 0.000445661 -0.000434855 0.000679723 -0.000116988 0.000013988 -0.000138743 0.000020011 0.000105987 -0.000152932 0.000021386 -0.000017942 0.000019949 -0.000010382 -0.000756193 -0.000536985 -0.000102010 0.001542556 0.003902255 -0.000120507 0.000148023 0.000003298 0.000045211 0.000059532 -0.000198368 0.000042494 0.000033320 -0.000019318 0.000032090 -0.000484849 0.000455670 -0.000084142 -0.000047662 0.000107985 -0.000004400 -0.000285520 -0.000063562 -0.000057740 0.000424254 -0.000564648 0.000062774 -0.002992909 -0.001532232 -0.000394221 0.004347571 -0.001302502 0.000549013 -0.018921406 0.011110789 -0.002160095 0.065694690 -0.037998196 0.007753342 -0.099957014 0.058380770 -0.011949015 0.059493825 -0.034495098 0.007039912 0.000532645 -0.000189491 -0.015458024 -0.002796781 0.001293326 0.015199740 -0.002121923 0.001287423 -0.007655861 -0.003851003 0.002201495 0.008127151 -0.003245361 0.001903848 0.007346008 -0.002299805 0.001346128 -0.008821903 -0.010918938 0.006257269 -0.001641441 0.003206597 -0.001875668 0.007343764 0.004446634 -0.002583553 -0.006500135 0.006945124 -0.004094090 0.000849150 0.099957014 0.015480090 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1076.87236830957 -1076.87243603955 -0.000067729980 -1076.87243628157 -0.000000242024 -1076.87243691721 -0.000000635640 -1076.87243699116 -0.000000073950 -1076.87243702318 -0.000000032018 -1076.87243702450 -0.000000001319 -1076.87243702481 -0.000000000308 -1076.87243702483 -0.000000000026 -1076.87243702 9 1.003179407671e+03 -6.094149296940e+03 2.230199620686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 491437 IEndB= 491437 NGot= 1073741824 MDV= 1073423448 LenX= 1073423448 LenY= 1073266982 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. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT35823.200S Tue Jun 29 20:20:17 2021 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 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H -0.155250 -0.158680 0.149256 0.236084 0.034626 -0.193539 0.233192 0.151987 -0.193741 -0.159085 0.173825 -0.155852 0.032374 0.162780 0.174467 0.174134 0.205536 0.163062 0.174500 0.204781 -0.453017 -0.460950 -0.105359 -0.002679 -0.221981 0.050709 -0.159411 -0.159611 -0.149028 0.147666 -0.148940 0.147610 -0.141035 0.135096 0.135069 0.131402 0.00000 -10.23760 -10.22413 -10.22215 -10.22192 -10.21913 -10.21155 -10.21088 -10.21029 -10.20864 -10.18360 -10.16636 -10.16629 -10.16494 -10.16375 -10.16370 -10.12415 -10.11866 -4.46895 -2.76765 -2.76328 -2.75780 -0.98532 -0.95882 -0.86861 -0.83431 -0.82770 -0.82123 -0.76769 -0.76459 -0.74627 -0.72435 -0.67632 -0.67013 -0.66538 -0.65463 -0.62237 -0.58805 -0.58284 -0.57400 -0.55606 -0.53289 -0.51044 -0.50371 -0.50172 -0.48597 -0.45810 -0.45550 -0.45086 -0.44167 -0.43724 -0.42861 -0.42616 -0.42080 -0.41303 -0.40884 -0.39947 -0.38909 -0.37509 -0.35917 -0.35383 -0.35245 -0.33582 -0.32457 -0.31937 -0.31631 -0.31174 -0.30617 -0.27260 -0.26357 -0.25368 -0.24685 -0.23296 -0.22500 -0.22370 -0.22080 -0.20057 -0.19795 -0.17304 -0.07641 -0.07116 -0.02718 -0.00231 0.00034 0.00162 0.01868 0.02782 0.04670 0.04767 0.05728 0.08006 0.09357 0.09974 0.10964 0.11666 0.11969 0.12124 0.12419 0.14786 0.14834 0.16276 0.17283 0.17632 0.18447 0.18823 0.19085 0.19256 0.20089 0.20827 0.21510 0.22388 0.22579 0.22925 0.23898 0.25575 0.26818 0.26985 0.27368 0.27646 0.29111 0.29429 0.31388 0.31624 0.32344 0.32509 0.33450 0.34099 0.35431 0.36870 0.37631 0.37934 0.39633 0.43759 0.44626 0.46800 0.48531 0.49823 0.50524 0.50772 0.50947 0.51736 0.53572 0.54063 0.54195 0.54802 0.55517 0.56475 0.56813 0.57034 0.57381 0.57432 0.57958 0.58197 0.59438 0.59956 0.60183 0.60763 0.61080 0.61352 0.61423 0.61699 0.62471 0.63139 0.64007 0.64157 0.64403 0.65002 0.66110 0.67921 0.68075 0.68084 0.68322 0.70307 0.72550 0.74024 0.74378 0.75013 0.79205 0.79434 0.80102 0.80754 0.81260 0.81743 0.82065 0.82380 0.83026 0.83749 0.84032 0.85651 0.86003 0.87060 0.88000 0.88616 0.88970 0.90560 0.91728 0.92664 0.93150 0.93947 0.94157 0.94287 0.95476 0.96831 0.97182 0.97369 0.99410 1.00482 1.00854 1.02737 1.05194 1.05654 1.05883 1.09395 1.10402 1.10742 1.11879 1.12806 1.14295 1.15539 1.17470 1.17534 1.19870 1.20773 1.21738 1.21894 1.22645 1.23065 1.23446 1.23598 1.26935 1.27195 1.27976 1.28780 1.31945 1.33877 1.35214 1.36117 1.37528 1.38079 1.41280 1.42446 1.43279 1.43426 1.44507 1.45409 1.46413 1.46718 1.46829 1.47452 1.49236 1.49381 1.50475 1.50699 1.50886 1.51623 1.53103 1.53650 1.57505 1.59948 1.61031 1.62812 1.63795 1.66209 1.68639 1.71170 1.74236 1.75377 1.77926 1.78396 1.80403 1.81964 1.83030 1.83785 1.84778 1.84878 1.86718 1.89828 1.90122 1.91967 1.92422 1.93962 1.94365 1.94991 1.95332 1.96776 1.98172 1.98403 1.99557 1.99583 2.01548 2.02835 2.04492 2.07900 2.08328 2.09082 2.11425 2.14041 2.16307 2.17176 2.17749 2.17802 2.18130 2.18939 2.19794 2.20173 2.20665 2.23199 2.23801 2.26344 2.27705 2.28636 2.28731 2.31046 2.31975 2.32250 2.33091 2.33164 2.34766 2.38366 2.40354 2.47770 2.51391 2.51590 2.55342 2.59537 2.59947 2.60740 2.60987 2.61861 2.62240 2.63633 2.66088 2.66771 2.68231 2.68641 2.70252 2.71056 2.72466 2.74238 2.75614 2.76880 2.78964 2.80602 2.81256 2.82919 2.85913 2.86657 2.87052 2.89612 2.90880 2.92634 2.99147 3.02932 3.10022 3.17294 3.18085 3.33210 3.37329 3.41641 3.49542 3.52349 3.60292 57.49084 57.57563 57.74580 78.46106 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 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H -0.155793 -0.158583 0.151785 0.210801 0.028494 -0.192086 0.239624 0.153399 -0.195821 -0.159934 0.174933 -0.154621 0.042655 0.162576 0.172355 0.172230 0.200344 0.162633 0.175560 0.208189 -0.475876 -0.424451 -0.058208 0.011035 -0.245704 0.032137 -0.160610 -0.160349 -0.147217 0.142662 -0.147365 0.142614 -0.144210 0.132913 0.132889 0.130999 0.00000 4.49177831e+00 -2.73880465e+00 6.63129791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.4170 -6.9613 1.6855 13.4777 -204.6902 -97.1780 -138.5090 20.8819 -8.4297 -0.7733 -57.8978 49.6144 8.2834 20.8819 -8.4297 -0.7733 2233.5405 154.5393 159.0730 503.3804 46.2488 115.4264 579.5366 149.5435 63.8447 -6.5418 -29071.4586 -4522.1623 -685.6886 602.3657 -1775.8120 1383.7456 198.9697 -1315.4008 199.2977 -4965.4862 -4324.0553 -1137.9587 77.1601 -464.1939 112.1048 0 -1076.872437 6.949E-9 5.617E-6 -43.0456261,36.8871217,6.1585044,15.5251889,-6.2672563,-0.5749084 C01 [X(C20H13Cu1N2)] 4.4917783 -2.7388047 0.6631298 -0.000000806 0.000001046 0.000012622 -0.000006163 -0.000000497 0.000004339 -0.000001173 -0.000002720 0.000008522 0.000000284 -0.000006609 -0.000003352 -0.000007225 0.000000901 0.000009772 -0.000004029 -0.000001218 0.000000188 0.000004148 -0.000001653 -0.000003542 0.000000270 -0.000003025 -0.000006434 -0.000002170 -0.000002871 -0.000001941 0.000000398 -0.000000012 -0.000008403 0.000001103 -0.000003443 -0.000009927 0.000005110 -0.000004846 -0.000012000 -0.000000462 -0.000002211 -0.000011146 -0.000001677 -0.000001377 0.000004714 -0.000004164 0.000000151 0.000012435 -0.000004739 -0.000000867 0.000010201 -0.000001725 0.000000709 0.000007494 -0.000000335 -0.000003424 -0.000003811 0.000002483 -0.000003375 -0.000015151 0.000002903 -0.000001198 -0.000007248 -0.000003101 -0.000005675 0.000004995 0.000000557 0.000019973 -0.000000723 0.000003847 -0.000008312 -0.000005033 0.000000490 -0.000003995 0.000000412 0.000002326 -0.000000140 0.000001841 -0.000002941 0.000005380 0.000002548 -0.000008525 0.000003826 0.000004245 -0.000005173 0.000008520 -0.000006088 0.000005496 0.000002331 0.000002881 -0.000001170 -0.000005743 -0.000000747 0.000016070 0.000000492 0.000002588 0.000007258 0.000005724 0.000002116 -0.000005229 0.000005780 -0.000003391 -0.000000176 -0.000004039 0.000000745 0.000005811 0.000008746 0.000002453 0.000002426 0.000003670 0.000003826 331.77339999999987 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-4.0037,-5.1776,-.1356;-2.6457,-5.3391,.0609;-1.805,-4.2023,.0785;-2.4229,-2.9415,-.1116;-4.5191,-3.8775,-.3151;-.3836,-4.2672,.2716;-1.6185,-1.7426,-.1023;-.2182,-1.8408,.0879;.3766,-3.1349,.2756;.523,-.6377,.0866;1.5996,-.6709,.2307;-.1326,.5643,-.097;-1.5281,.5629,-.2744;.0763,-5.2413,.415;-4.6757,-6.0294,-.1544;-2.2143,-6.3266,.2016;-5.5813,-3.7104,-.4716;1.4516,-3.1915,.4228;.4055,1.5062,-.1035;-2.0784,1.4871,-.4171;-2.2537,-.5533,-.2769;-3.7546,-2.7945,-.3035;-4.2867,-.5952,-.4843;-5.9519,.19,-.6721;-7.0638,.7064,-.7994;-8.3487,1.3105,-.9427;-8.8867,1.5804,-2.2206;-9.12,1.6567,.189;-10.1405,2.1728,-2.3569;-8.3049,1.3202,-3.1002;-10.3733,2.2483,.0448;-8.7201,1.4541,1.1786;-10.8917,2.5103,-1.227;-10.5335,2.3726,-3.351;-10.9494,2.5057,.9305;-11.8693,2.9727,-1.3361;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2 Gaussian 09 GINC-G16NODES1 G1JESUS Title Card Required ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 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 0 331.77339999999987 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-4.0037,-5.1776,-.1356;-2.6457,-5.3391,.0609;-1.805,-4.2023,.0785;-2.4229,-2.9415,-.1116;-4.5191,-3.8775,-.3151;-.3836,-4.2672,.2716;-1.6185,-1.7426,-.1023;-.2182,-1.8408,.0879;.3766,-3.1349,.2756;.523,-.6377,.0866;1.5996,-.6709,.2307;-.1326,.5643,-.097;-1.5281,.5629,-.2744;.0763,-5.2413,.415;-4.6757,-6.0294,-.1544;-2.2143,-6.3266,.2016;-5.5813,-3.7104,-.4716;1.4516,-3.1915,.4228;.4055,1.5062,-.1035;-2.0784,1.4871,-.4171;-2.2537,-.5533,-.2769;-3.7546,-2.7945,-.3035;-4.2867,-.5952,-.4843;-5.9519,.19,-.6721;-7.0638,.7064,-.7994;-8.3487,1.3105,-.9427;-8.8867,1.5804,-2.2206;-9.12,1.6567,.189;-10.1405,2.1728,-2.3569;-8.3049,1.3202,-3.1002;-10.3733,2.2483,.0448;-8.7201,1.4541,1.1786;-10.8917,2.5103,-1.227;-10.5335,2.3726,-3.351;-10.9494,2.5057,.9305;-11.8693,2.9727,-1.3361;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2 Title Card Required Redundant internal coordinates found in file. 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 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/2089936.1.iqtc06.q/Gau-129100.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 21 22 23 24 25 26 26 27 27 28 28 29 29 31 31 33 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.3816 1.4101 1.0851 1.414 1.0868 1.4169 1.436 1.4438 1.3534 1.0866 1.3257 1.3639 1.0867 1.4165 1.3596 1.4365 1.4131 1.0865 1.0868 1.3814 1.4067 1.0848 1.085 1.3314 2.044 2.27 1.8505 1.2326 1.427 1.4125 1.4126 1.3934 1.0863 1.3934 1.0864 1.3982 1.0875 1.3981 1.0875 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 7 13 4 4 5 21 21 22 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 23 23 22 24 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 119.0236 121.2937 119.6827 119.4846 120.9828 119.5326 117.0313 123.634 119.3343 119.6761 123.0056 117.3182 121.1609 122.7715 116.0676 120.9734 118.5011 120.5255 119.6099 117.7259 122.6641 119.2932 117.3482 123.3582 121.1119 120.5698 118.3182 119.5752 119.473 120.9518 119.1219 121.3902 119.4876 121.2549 122.8037 115.9414 118.5883 117.3756 124.0196 118.6833 110.3155 130.9619 77.2077 153.7127 129.06 120.9772 120.9887 118.0341 120.8297 118.8669 120.3033 120.8116 118.8923 120.2961 120.4642 119.5201 120.0157 120.4787 119.5177 120.0036 119.3816 120.3161 120.3023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 A66 A67 23 24 23 24 24 25 24 25 25 26 25 26 17 30 17 30 -1 -1 -2 -2 179.6678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1582 180.1166 180.3356 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 3 7 7 1 1 17 17 3 3 14 14 4 4 21 21 4 4 8 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 12 20 20 7 7 13 13 4 4 5 5 21 21 22 22 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 22 22 22 22 9 9 9 9 8 8 8 8 21 21 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 23 5 23 4 23 4 23 8 18 8 18 9 10 9 10 13 23 13 23 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 23 7 23 22 24 22 24 21 24 21 24 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 0.0333 -179.9407 -179.9962 0.0297 -179.9617 -0.0229 0.0674 -179.9939 -0.0349 -179.8246 179.9396 0.1498 179.9191 0.0268 -0.2816 179.826 179.834 -0.149 0.0489 -179.9342 0.4192 -179.4458 -179.6824 0.4526 -0.0163 177.9496 -179.911 -1.9451 0.0138 -177.4598 179.9555 2.4819 0.0495 179.972 -179.9678 -0.0453 -0.3215 179.9129 179.5365 -0.229 -179.8511 1.5631 0.2883 -178.2975 0.0896 -179.8346 179.8403 -0.0839 179.9225 -0.031 0.1673 -179.7862 0.2172 -179.9951 -179.7356 0.0521 179.736 -0.1649 -0.0558 -179.9567 -0.0875 178.3973 -179.9932 -1.5085 -1.9316 176.0589 179.5667 -2.4428 2.066 -176.788 179.7027 0.8487 90.5877 -89.3343 -91.9168 88.1613 -179.8678 -0.0104 0.1107 179.9682 179.9022 -0.1019 -0.0763 179.9196 -0.0842 179.8984 -179.9396 0.0429 0.0151 179.9708 -179.9808 -0.0251 0.0202 179.9791 -179.9623 -0.0034 0.0141 -179.9447 -179.9413 0.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00158 0.00216 0.00421 0.00478 0.00809 0.01000 0.01460 0.01529 0.01614 0.01681 0.01727 0.01753 0.01769 0.01835 0.01906 0.02072 0.02140 0.02165 0.02196 0.02204 0.02287 0.02344 0.02350 0.02431 0.02498 0.02540 0.02601 0.02618 0.02642 0.02741 0.02758 0.02884 0.02972 0.02992 0.03701 0.04468 0.05187 0.05652 0.10919 0.11028 0.11155 0.11486 0.11586 0.11939 0.12112 0.12226 0.12430 0.12550 0.12763 0.12920 0.13144 0.13458 0.14644 0.15596 0.16727 0.18892 0.18909 0.19310 0.19392 0.19437 0.20001 0.20122 0.20294 0.20522 0.20625 0.25419 0.27313 0.27507 0.29254 0.31299 0.33644 0.35292 0.35728 0.35920 0.36031 0.36041 0.36131 0.36195 0.36211 0.36265 0.36310 0.36577 0.36641 0.36756 0.36771 0.37798 0.38126 0.39976 0.41645 0.41807 0.43267 0.43761 0.44094 0.46048 0.46973 0.50040 0.50414 0.51035 0.52252 0.54404 0.55260 0.95649 Angle between quadratic step and forces= 57.34 degrees. 1 2 0.00052347 0.00000010 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.61075 2.66466 2.05058 2.67198 2.05376 2.67753 2.71356 2.72832 2.55757 2.05336 2.50516 2.57739 2.05350 2.67687 2.56922 2.71468 2.67030 2.05322 2.05368 2.61053 2.65827 2.04996 2.05040 2.51592 3.86260 4.28969 3.49703 2.32927 2.69669 2.66921 2.66943 2.63309 2.05284 2.63317 2.05292 2.64219 2.05504 2.64210 2.05501 2.05398 2.07735 2.11697 2.08886 2.08540 2.11155 2.08624 2.04258 2.15782 2.08278 2.08874 2.14685 2.04759 2.11466 2.14277 2.02576 2.11138 2.06823 2.10357 2.08759 2.05470 2.14089 2.08206 2.04811 2.15301 2.11380 2.10434 2.06504 2.08698 2.08520 2.11101 2.07907 2.11866 2.08545 2.11630 2.14333 2.02356 2.06976 2.04859 2.16455 2.07141 1.92537 2.28572 1.34753 2.68279 2.25252 2.11145 2.11165 2.06008 2.10888 2.07462 2.09969 2.10856 2.07506 2.09956 2.10250 2.08602 2.09467 2.10275 2.08598 2.09446 2.08360 2.09991 2.09967 3.13579 3.14435 3.14363 3.14745 0.00058 -3.14056 -3.14153 0.00052 -3.14092 -0.00040 0.00118 -3.14149 -0.00061 -3.13853 3.14054 0.00261 3.14018 0.00047 -0.00492 3.13856 3.13870 -0.00260 0.00085 -3.14044 0.00732 -3.13192 -3.13605 0.00790 -0.00028 3.10581 -3.14004 -0.03395 0.00024 -3.09726 3.14082 0.04332 0.00086 3.14110 -3.14103 -0.00079 -0.00561 3.14007 3.13350 -0.00400 -3.13899 0.02728 0.00503 -3.11188 0.00156 -3.13871 3.13880 -0.00147 3.14024 -0.00054 0.00292 -3.13786 0.00379 -3.14151 -3.13698 0.00091 3.13698 -0.00288 -0.00097 -3.14084 -0.00153 3.11362 -3.14147 -0.02633 -0.03371 3.07281 3.13403 -0.04264 0.03606 -3.08553 3.13640 0.01481 1.58105 -1.55918 -1.60425 1.53870 -3.13929 -0.00018 0.00193 3.14104 3.13989 -0.00178 -0.00133 3.14019 -0.00147 3.13982 -3.14054 0.00075 0.00026 3.14108 -3.14126 -0.00044 0.00035 3.14123 -3.14093 -0.00006 0.00025 -3.14063 -3.14057 0.00174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 0.00040 -0.00140 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00006 -0.00004 0.00004 0.00003 -0.00006 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00005 -0.00003 -0.00003 0.00006 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00027 0.00030 -0.00001 0.00027 -0.00027 0.00013 -0.00022 0.00008 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00019 0.00006 -0.00013 0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00005 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00002 -0.00007 0.00000 -0.00009 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00013 0.00018 0.00006 0.00011 0.00002 -0.00013 0.00009 -0.00006 -0.00002 0.00015 0.00001 0.00018 0.00004 0.00000 0.00006 0.00002 -0.00008 -0.00003 -0.00014 -0.00009 0.00002 -0.00014 0.00008 -0.00008 0.00000 0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00005 0.00007 0.00005 0.00002 0.00007 0.00003 -0.00012 -0.00007 -0.00009 -0.00003 0.00000 0.00017 0.00005 0.00021 0.00008 -0.00021 -0.00009 -0.00037 -0.00001 0.00016 -0.00017 0.00000 0.00034 0.00024 -0.00027 -0.00037 0.00001 0.00004 0.00003 0.00005 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00040 -0.00140 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00006 -0.00004 0.00004 0.00003 -0.00006 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00005 -0.00003 -0.00003 0.00006 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00027 0.00030 -0.00001 0.00027 -0.00027 0.00013 -0.00022 0.00008 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00019 0.00006 -0.00013 0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00005 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00002 -0.00007 0.00000 -0.00009 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00013 0.00018 0.00006 0.00011 0.00002 -0.00013 0.00009 -0.00006 -0.00002 0.00015 0.00001 0.00018 0.00004 0.00000 0.00006 0.00002 -0.00008 -0.00003 -0.00014 -0.00009 0.00002 -0.00014 0.00008 -0.00008 0.00000 0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00005 0.00007 0.00005 0.00002 0.00007 0.00003 -0.00012 -0.00007 -0.00009 -0.00003 0.00000 0.00017 0.00005 0.00021 0.00008 -0.00021 -0.00009 -0.00037 -0.00001 0.00016 -0.00017 0.00000 0.00034 0.00024 -0.00027 -0.00037 0.00001 0.00004 0.00003 0.00005 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 2.61075 2.66466 2.05058 2.67198 2.05376 2.67751 2.71357 2.72830 2.55758 2.05335 2.50517 2.57740 2.05349 2.67685 2.56921 2.71469 2.67031 2.05322 2.05368 2.61053 2.65829 2.04996 2.05040 2.51590 3.86301 4.28829 3.49704 2.32928 2.69670 2.66920 2.66942 2.63308 2.05285 2.63314 2.05292 2.64219 2.05504 2.64211 2.05501 2.05398 2.07737 2.11696 2.08885 2.08540 2.11153 2.08625 2.04256 2.15788 2.08274 2.08878 2.14688 2.04753 2.11469 2.14274 2.02575 2.11139 2.06824 2.10355 2.08760 2.05464 2.14094 2.08203 2.04808 2.15307 2.11381 2.10432 2.06505 2.08699 2.08519 2.11100 2.07908 2.11865 2.08544 2.11629 2.14332 2.02357 2.06973 2.04832 2.16485 2.07141 1.92564 2.28544 1.34765 2.68258 2.25261 2.11148 2.11163 2.06007 2.10889 2.07461 2.09969 2.10857 2.07504 2.09958 2.10250 2.08600 2.09469 2.10276 2.08597 2.09446 2.08358 2.09994 2.09967 3.13561 3.14441 3.14350 3.14746 0.00063 -3.14055 -3.14152 0.00049 -3.14097 -0.00042 0.00116 -3.14147 -0.00065 -3.13855 3.14053 0.00264 3.14011 0.00047 -0.00501 3.13854 3.13868 -0.00264 0.00086 -3.14045 0.00744 -3.13174 -3.13599 0.00801 -0.00026 3.10568 -3.13995 -0.03401 0.00022 -3.09710 3.14083 0.04350 0.00090 3.14111 -3.14097 -0.00077 -0.00569 3.14004 3.13337 -0.00409 -3.13897 0.02714 0.00511 -3.11196 0.00156 -3.13868 3.13875 -0.00148 3.14025 -0.00052 0.00297 -3.13779 0.00384 -3.14149 -3.13691 0.00094 3.13686 -0.00295 -0.00106 -3.14087 -0.00152 3.11379 -3.14142 -0.02611 -0.03364 3.07260 3.13394 -0.04301 0.03605 -3.08537 3.13623 0.01481 1.58139 -1.55894 -1.60452 1.53834 -3.13927 -0.00014 0.00196 3.14109 3.13989 -0.00179 -0.00134 3.14016 -0.00150 3.13984 -3.14059 0.00075 0.00026 3.14107 -3.14124 -0.00043 0.00037 3.14125 -3.14097 -0.00009 0.00025 -3.14064 -3.14056 0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.002081 0.000524 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.746210e-08 Grimme-D3 -0.0306804860 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.381550 0.000000 2.414721 1.413952 0.000000 2.738526 2.414091 1.416887 0.000000 1.410078 2.405684 2.761612 2.304650 0.000000 3.754904 2.512054 1.435955 2.462325 4.195032 0.000000 4.182009 3.743844 2.473382 1.443766 3.607799 2.835179 0.000000 5.051129 4.258127 2.845176 2.472251 4.775766 2.438988 1.416538 0.000000 4.850639 3.746900 2.436804 2.832774 4.986814 1.363895 2.462019 1.436547 0.000000 6.414862 5.669589 4.257495 3.744992 6.006642 3.745581 2.417113 1.413063 2.508549 0.000000 7.200124 6.312224 4.907777 4.631824 6.929568 4.107148 3.408214 2.166493 2.751184 1.086760 0.000000 6.925041 6.418007 5.054574 4.187651 6.246447 4.852055 2.744061 2.413704 3.752583 1.381431 2.152596 0.000000 6.253107 6.016240 4.786305 3.620513 5.353939 4.993785 2.313716 2.761278 4.195673 2.403870 3.399972 1.406697 0.000000 4.117399 2.746662 2.175309 3.436870 4.848750 1.086663 3.921768 3.428848 2.132281 4.636815 4.821115 5.831845 6.061148 0.000000 1.085122 2.154893 3.410696 3.822544 2.163612 4.659232 5.265490 6.121439 5.838562 7.493612 8.260844 8.007476 7.306177 4.850384 0.000000 2.153063 1.086802 2.166868 3.405982 3.402569 2.756371 4.632543 4.911232 4.111676 6.314254 6.821641 7.204704 6.939975 2.543687 2.504659 0.000000 2.180512 3.399103 3.847684 3.270505 1.086592 5.279989 4.439844 5.707102 6.032099 6.856751 7.829280 6.935529 5.893091 5.927707 2.509709 4.316775 0.000000 5.832356 4.640173 3.427269 3.919187 6.055113 2.132621 3.435200 2.173707 1.086516 2.738119 2.532289 4.109275 4.843580 2.468424 6.777191 4.828765 7.108520 0.000000 8.007196 7.496333 6.124292 5.270874 7.299339 5.839137 3.827730 3.409966 4.656576 2.155508 2.505404 1.084791 2.158203 6.775342 9.088798 8.264971 7.949233 4.841445 0.000000 6.942927 6.866373 5.717493 4.452463 5.894564 6.038072 3.277438 3.845747 5.279100 3.396376 4.313225 2.177132 1.085024 7.113747 7.956920 7.839352 6.267954 5.920756 2.503685 0.000000 4.946341 4.813663 3.693623 2.399864 4.022836 4.194172 1.359572 2.435953 3.726681 2.801659 3.888416 2.404287 1.331368 5.280561 5.989008 5.793239 4.591045 4.602079 3.367984 2.052724 0.000000 2.401956 2.799496 2.434836 1.353408 1.325671 3.723276 2.389495 3.683538 4.185416 4.806376 5.784685 4.943974 4.028693 4.601957 3.366770 3.886298 2.050379 5.271559 5.986855 4.599420 2.697435 0.000000 4.604377 5.049234 4.414402 3.019591 3.294818 5.411971 2.929512 4.293218 5.364151 4.843666 5.930118 4.330276 2.999253 6.436653 5.458083 6.133089 3.373487 6.363366 5.155418 3.036015 2.044002 2.270004 0.000000 5.735401 6.483752 6.087060 4.751232 4.327191 7.194648 4.778913 6.129974 7.211288 6.571497 7.653857 5.859595 4.457281 8.186520 6.370072 7.563030 3.923082 8.212511 6.517095 4.092883 3.792778 3.724447 1.850546 0.000000 6.665386 7.537125 7.247164 5.942944 5.265193 8.396980 6.011271 7.357837 8.442220 7.755716 8.832516 6.968157 5.562435 9.371805 7.175716 8.601385 4.670509 9.444597 7.544214 5.060672 4.999705 4.842915 3.083131 1.232598 0.000000 7.850281 8.817530 8.617073 7.340682 6.478809 9.799406 7.437997 8.780530 9.867971 9.141220 10.211378 8.293156 6.893961 10.758695 8.245437 9.862376 5.752393 10.871034 8.796563 6.294827 6.408289 6.194046 4.510157 2.659616 1.427028 0.000000 8.594305 9.593457 9.427381 8.165546 7.245344 10.616407 8.267795 9.600839 10.689876 9.939079 11.001830 9.065121 7.679354 11.567902 8.939295 10.625860 6.478964 11.689290 9.530658 7.043789 7.233748 7.011000 5.376573 3.597780 2.471118 1.412484 0.000000 8.543403 9.532753 9.372744 8.129216 7.214489 10.555706 8.240884 9.564698 10.637258 9.912659 10.969444 9.058004 7.684255 11.497968 8.885143 10.555644 6.462509 11.632626 9.531179 7.069674 7.228177 6.988794 5.374413 3.595749 2.471359 1.412600 2.422003 0.000000 9.829745 10.883299 10.772797 9.526737 8.507342 11.982467 9.645626 10.978941 12.071062 11.295089 12.353636 10.385180 9.005674 12.924170 10.099103 11.900039 7.678067 13.072087 10.804658 8.320509 8.599950 8.346920 6.740534 4.930956 3.747255 2.440054 1.393371 2.790943 0.000000 8.337293 9.293230 9.102172 7.854365 7.007432 10.263240 7.942007 9.249278 10.325258 9.587478 10.637577 8.739359 7.381294 11.209482 8.710053 10.318441 6.295538 11.311742 9.213350 6.782056 6.935210 6.742226 5.163025 3.565008 2.685247 2.157948 1.086316 3.405358 2.156169 0.000000 9.785114 10.829762 10.725023 9.495610 8.480891 11.928798 9.622645 10.947493 12.024627 11.272052 12.325041 10.379179 9.010007 12.861693 10.050985 11.837327 7.663894 13.021619 10.805371 8.342589 8.595344 8.328172 6.738791 4.929428 3.747331 2.439973 2.790642 1.393412 2.414110 3.876953 0.000000 8.243319 9.181278 9.001351 7.787242 6.950224 10.151536 7.892614 9.183069 10.228644 9.539568 10.578832 8.727230 7.391299 11.080968 8.610330 10.189235 6.264788 11.207943 9.215462 6.830864 6.925540 6.701073 5.159455 3.561800 2.686050 2.158361 3.405548 1.086356 3.877296 4.300980 2.156163 0.000000 10.379812 11.457228 11.372381 10.133448 9.068911 12.593660 10.263756 11.601035 12.692533 11.913452 12.972200 10.991900 9.611314 13.530678 10.616790 12.467135 8.213890 13.696351 11.397289 8.909434 9.214295 8.940515 7.336296 5.485751 4.253171 2.826144 2.423197 2.423365 1.398188 3.408401 1.398139 3.408501 0.000000 10.487291 11.546777 11.453235 10.223254 9.189818 12.658207 10.342435 11.661174 12.748103 11.963457 13.011670 11.047021 9.686993 13.591197 10.729680 12.550149 8.355705 13.742028 11.443730 8.993388 9.304051 9.052092 7.486488 5.738559 4.617933 3.420675 2.148798 3.878416 1.087483 2.477351 3.401836 4.964764 2.158420 0.000000 10.412138 11.456333 11.372862 10.171435 9.145729 12.567456 10.304363 11.608580 12.669740 11.925074 12.963685 11.037508 9.694675 13.485000 10.648198 12.443565 8.331959 13.656507 11.445609 9.030407 9.296755 9.021082 7.483823 5.736336 4.618142 3.420630 3.878098 2.148794 3.401747 4.964404 1.087465 2.477244 2.158232 4.303692 0.000000 11.390212 12.494469 12.440701 11.212104 10.099124 13.671927 11.350567 12.686402 13.779037 12.985666 14.040739 12.045150 10.671236 14.602458 11.583709 13.492981 9.216814 14.783027 12.423436 9.945565 10.296313 10.008791 8.423214 6.572669 5.340091 3.913065 3.408292 3.408324 2.161144 4.306744 2.160954 4.306612 1.086921 2.490834 2.490353 0.000000 0.5263075 0.0975537 0.0847692 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 381 381 381 381 381 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1076.87243702486 -1076.87243702 1 1.003179410416e+03 -6.094149321835e+03 2.230199642837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 491437 IEndB= 491437 NGot= 1073741824 MDV= 1073423448 LenX= 1073423448 LenY= 1073266982 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. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-07 RMS, and 1.0D-06 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1073741090 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.38D-12 1.00D-08 XBig12= 5.80D+02 1.17D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.38D-12 1.00D-08 XBig12= 1.04D+02 1.95D+00. 108 vectors produced by pass 2 Test12= 2.38D-12 1.00D-08 XBig12= 1.32D+00 1.65D-01. 108 vectors produced by pass 3 Test12= 2.38D-12 1.00D-08 XBig12= 1.27D-02 1.47D-02. 108 vectors produced by pass 4 Test12= 2.38D-12 1.00D-08 XBig12= 3.77D-05 1.28D-03. 68 vectors produced by pass 5 Test12= 2.38D-12 1.00D-08 XBig12= 6.00D-08 3.05D-05. 6 vectors produced by pass 6 Test12= 2.38D-12 1.00D-08 XBig12= 8.12D-11 1.89D-06. 3 vectors produced by pass 7 Test12= 2.38D-12 1.00D-08 XBig12= 9.66D-14 4.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 617 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.482 -61.995 342.235 36.005 -20.827 166.541 575.895 -51.419 455.034 41.462 -24.364 238.239 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT9951.200S Tue Jun 29 21:01:57 2021 -10.23760 -10.22413 -10.22215 -10.22192 -10.21913 -10.21155 -10.21088 -10.21029 -10.20864 -10.18360 -10.16636 -10.16629 -10.16494 -10.16375 -10.16370 -10.12415 -10.11866 -4.46895 -2.76765 -2.76328 -2.75780 -0.98532 -0.95882 -0.86861 -0.83431 -0.82770 -0.82123 -0.76769 -0.76459 -0.74627 -0.72435 -0.67632 -0.67013 -0.66538 -0.65463 -0.62237 -0.58805 -0.58284 -0.57400 -0.55606 -0.53289 -0.51044 -0.50371 -0.50172 -0.48597 -0.45810 -0.45550 -0.45086 -0.44167 -0.43724 -0.42861 -0.42616 -0.42080 -0.41303 -0.40884 -0.39947 -0.38909 -0.37509 -0.35917 -0.35383 -0.35245 -0.33582 -0.32457 -0.31937 -0.31631 -0.31174 -0.30617 -0.27260 -0.26357 -0.25368 -0.24685 -0.23296 -0.22500 -0.22370 -0.22080 -0.20057 -0.19795 -0.17304 -0.07641 -0.07116 -0.02718 -0.00231 0.00034 0.00162 0.01868 0.02782 0.04670 0.04767 0.05728 0.08006 0.09357 0.09974 0.10964 0.11666 0.11969 0.12124 0.12419 0.14786 0.14834 0.16276 0.17283 0.17632 0.18447 0.18823 0.19085 0.19256 0.20089 0.20827 0.21510 0.22388 0.22579 0.22925 0.23898 0.25575 0.26818 0.26985 0.27368 0.27646 0.29111 0.29429 0.31388 0.31624 0.32344 0.32509 0.33450 0.34099 0.35431 0.36870 0.37631 0.37934 0.39633 0.43759 0.44626 0.46800 0.48531 0.49823 0.50524 0.50772 0.50947 0.51736 0.53572 0.54063 0.54195 0.54802 0.55517 0.56475 0.56813 0.57034 0.57381 0.57432 0.57958 0.58197 0.59438 0.59956 0.60183 0.60763 0.61080 0.61352 0.61423 0.61699 0.62471 0.63139 0.64007 0.64157 0.64403 0.65002 0.66110 0.67921 0.68075 0.68084 0.68322 0.70307 0.72550 0.74024 0.74378 0.75013 0.79205 0.79434 0.80102 0.80754 0.81260 0.81743 0.82065 0.82380 0.83026 0.83749 0.84032 0.85651 0.86003 0.87060 0.88000 0.88616 0.88970 0.90560 0.91728 0.92664 0.93150 0.93947 0.94157 0.94287 0.95476 0.96831 0.97182 0.97369 0.99410 1.00482 1.00854 1.02737 1.05194 1.05654 1.05883 1.09395 1.10402 1.10742 1.11879 1.12806 1.14295 1.15539 1.17470 1.17534 1.19870 1.20773 1.21738 1.21894 1.22645 1.23065 1.23446 1.23598 1.26935 1.27195 1.27976 1.28780 1.31945 1.33877 1.35214 1.36117 1.37528 1.38079 1.41280 1.42446 1.43279 1.43426 1.44507 1.45409 1.46413 1.46718 1.46829 1.47452 1.49236 1.49381 1.50475 1.50699 1.50886 1.51623 1.53103 1.53650 1.57505 1.59948 1.61031 1.62812 1.63795 1.66209 1.68639 1.71170 1.74236 1.75377 1.77926 1.78396 1.80403 1.81964 1.83030 1.83785 1.84778 1.84878 1.86718 1.89828 1.90122 1.91967 1.92422 1.93962 1.94365 1.94991 1.95332 1.96776 1.98172 1.98403 1.99557 1.99583 2.01548 2.02835 2.04492 2.07900 2.08328 2.09082 2.11425 2.14041 2.16307 2.17176 2.17749 2.17802 2.18130 2.18939 2.19794 2.20174 2.20665 2.23199 2.23801 2.26344 2.27705 2.28636 2.28731 2.31046 2.31975 2.32250 2.33091 2.33164 2.34766 2.38366 2.40354 2.47770 2.51391 2.51590 2.55342 2.59537 2.59947 2.60740 2.60987 2.61861 2.62240 2.63633 2.66088 2.66771 2.68231 2.68641 2.70252 2.71056 2.72466 2.74238 2.75614 2.76880 2.78964 2.80602 2.81256 2.82919 2.85913 2.86657 2.87052 2.89612 2.90880 2.92634 2.99147 3.02932 3.10022 3.17294 3.18085 3.33210 3.37329 3.41641 3.49542 3.52349 3.60292 57.49084 57.57563 57.74580 78.46106 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 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H -0.155793 -0.158583 0.151784 0.210802 0.028493 -0.192085 0.239625 0.153399 -0.195822 -0.159935 0.174933 -0.154622 0.042655 0.162576 0.172355 0.172230 0.200344 0.162633 0.175560 0.208189 -0.475875 -0.424450 -0.058209 0.011035 -0.245704 0.032137 -0.160610 -0.160349 -0.147217 0.142662 -0.147365 0.142614 -0.144211 0.132913 0.132889 0.130999 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 12 13 21 22 23 24 25 26 27 28 29 31 33 C C C C C C C C C C C C N N Cu C C C C C C C C 0.016563 0.013647 0.151784 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