Gaussian 09 GINC-G15NODES1 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) nosymmcphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 315.5918 0 1 AuxInfo=1/1/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);;/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;;/rA:24nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuBr/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;/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;-6.3745,.1468,-.7041;/R:/0/N:1,12,2,10,6,9,5,13,3,8,4,7,24,23,22,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2089933.1.iqtc06.q/Gau-34149.inp" -scrdir="/scratch/2089933.1.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 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 79 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 78.9183361 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 3 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 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 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 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 2.2712 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 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 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 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 24 119.0799 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 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 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 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 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 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 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 -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 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-06 144 144 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 42 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00425 0.00618 0.01287 0.01481 0.01766 0.01787 0.01851 0.01893 0.01980 0.02015 0.02065 0.02073 0.02075 0.02105 0.02166 0.02211 0.02238 0.02244 0.02262 0.02399 0.02459 0.02726 0.05689 0.09258 0.14952 0.15135 0.15632 0.15887 0.15999 0.16040 0.16149 0.16186 0.16608 0.21253 0.22121 0.22252 0.22675 0.23327 0.23774 0.25244 0.25595 0.32539 0.34556 0.35159 0.35192 0.35208 0.35225 0.35284 0.35395 0.35468 0.35597 0.37033 0.38745 0.39746 0.40366 0.41678 0.42751 0.43331 0.45272 0.46294 0.50262 0.51222 0.52256 0.60893 0.64021 -1.52582584e-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 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 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 2.61037 2.66369 2.05048 2.67206 2.05367 2.67771 2.71299 2.73115 2.55932 2.05332 2.50593 2.57652 2.05333 2.67714 2.57136 2.71399 2.67044 2.05313 2.05344 2.61003 2.65797 2.04990 2.05031 2.51609 3.83226 4.18573 4.39537 2.07675 2.11686 2.08958 2.08647 2.11149 2.08523 2.04412 2.15484 2.08421 2.08751 2.14263 2.05304 2.11548 2.14160 2.02610 2.11116 2.06801 2.10401 2.08639 2.06004 2.13675 2.08350 2.04986 2.14981 2.11357 2.10482 2.06480 2.08592 2.08600 2.11127 2.07847 2.11908 2.08563 2.11571 2.14245 2.02502 2.07283 2.01232 2.19794 2.07480 1.91397 2.29406 1.38504 2.70835 2.18945 0.00089 -3.14005 3.14117 0.00023 3.14118 -0.00102 0.00088 -3.14132 0.00017 -3.13850 3.14112 0.00246 3.13864 -0.00124 -0.00576 3.13755 3.14032 -0.00134 0.00172 -3.13994 0.00722 -3.13192 -3.13600 0.00804 0.00116 3.11707 -3.13875 -0.02284 0.00000 -3.10933 3.14101 0.03168 0.00094 3.14154 -3.14059 0.00001 -0.00460 3.14133 3.13443 -0.00282 3.14154 0.01358 0.00247 -3.12549 0.00055 -3.14007 3.13754 -0.00309 3.14053 0.00068 0.00346 -3.13639 0.00163 3.14055 -3.13819 0.00073 3.13879 -0.00210 -0.00018 -3.14107 0.00004 3.12641 -3.14088 -0.01452 -0.01937 3.08532 3.13699 -0.04151 0.02270 -3.09988 3.13429 0.01171 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 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 0.00001 -0.00001 0.00000 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 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 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 0.00001 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 -0.00005 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00010 -0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00004 -0.00003 -0.00011 0.00000 -0.00008 0.00002 0.00006 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00007 0.00010 0.00002 0.00004 0.00000 0.00001 -0.00007 -0.00003 -0.00005 -0.00001 0.00002 0.00006 0.00001 0.00005 -0.00004 -0.00005 -0.00008 -0.00009 -0.00004 -0.00001 0.00000 0.00003 0.00012 0.00011 0.00013 0.00012 0.00004 -0.00016 0.00003 -0.00018 0.00000 0.00026 0.00004 0.00030 0.00004 0.00004 0.00002 0.00001 -0.00008 -0.00005 -0.00007 -0.00004 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00002 0.00005 0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00006 -0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00004 0.00007 -0.00008 -0.00023 -0.00011 -0.00026 0.00014 0.00022 -0.00010 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00015 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00007 -0.00003 -0.00005 -0.00001 0.00002 0.00006 0.00001 0.00004 -0.00005 -0.00005 -0.00008 -0.00008 -0.00004 -0.00001 0.00000 0.00003 0.00012 0.00012 0.00012 0.00011 0.00003 -0.00019 0.00004 -0.00019 0.00000 0.00029 0.00004 0.00033 0.00004 0.00003 0.00002 0.00001 -0.00008 -0.00004 -0.00007 -0.00003 0.00004 0.00004 0.00004 0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00006 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00000 -0.00005 0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00011 -0.00034 -0.00011 -0.00034 0.00016 0.00028 -0.00010 0.00001 2.61038 2.66368 2.05048 2.67206 2.05367 2.67771 2.71300 2.73115 2.55933 2.05332 2.50594 2.57652 2.05333 2.67713 2.57135 2.71400 2.67043 2.05313 2.05344 2.61003 2.65797 2.04990 2.05030 2.51610 3.83222 4.18589 4.39538 2.07675 2.11686 2.08958 2.08647 2.11148 2.08523 2.04412 2.15485 2.08422 2.08750 2.14264 2.05304 2.11547 2.14161 2.02611 2.11117 2.06800 2.10401 2.08641 2.06002 2.13675 2.08349 2.04987 2.14981 2.11356 2.10483 2.06479 2.08592 2.08600 2.11127 2.07847 2.11908 2.08564 2.11572 2.14245 2.02501 2.07283 2.01238 2.19789 2.07479 1.91396 2.29407 1.38500 2.70838 2.18945 0.00091 -3.14002 3.14116 0.00023 3.14111 -0.00105 0.00083 -3.14133 0.00019 -3.13844 3.14113 0.00250 3.13859 -0.00128 -0.00584 3.13747 3.14028 -0.00135 0.00172 -3.13991 0.00734 -3.13181 -3.13588 0.00816 0.00120 3.11688 -3.13871 -0.02303 0.00000 -3.10904 3.14105 0.03201 0.00098 3.14157 -3.14057 0.00002 -0.00468 3.14129 3.13436 -0.00286 3.14158 0.01362 0.00251 -3.12545 0.00054 -3.14007 3.13749 -0.00312 3.14055 0.00070 0.00351 -3.13633 0.00164 3.14054 -3.13819 0.00072 3.13873 -0.00210 -0.00023 -3.14105 0.00002 3.12639 -3.14085 -0.01448 -0.01947 3.08498 3.13688 -0.04185 0.02286 -3.09960 3.13419 0.01173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000850 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.943758e-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 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 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 1.3814 1.4096 1.0851 1.414 1.0868 1.417 1.4357 1.4453 1.3543 1.0866 1.3261 1.3634 1.0866 1.4167 1.3607 1.4362 1.4131 1.0865 1.0866 1.3812 1.4065 1.0848 1.085 1.3315 2.0279 2.215 2.3259 -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 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 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 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 24 118.9888 121.287 119.7242 119.5458 120.9792 119.475 117.1196 123.4635 119.4167 119.6058 122.7637 117.6305 121.2083 122.7048 116.0868 120.9606 118.4884 120.551 119.5416 118.0314 122.4268 119.3757 117.4485 123.1753 121.0985 120.5973 118.3041 119.5142 119.5191 120.9667 119.0873 121.4146 119.4979 121.2214 122.7534 116.0251 118.7646 115.2973 125.9329 118.8772 109.6622 131.4397 79.3569 155.1769 125.4464 -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 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 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 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 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 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 0.0513 -179.9116 179.9758 0.0129 179.9762 -0.0587 0.0505 -179.9844 0.0095 -179.8226 179.9729 0.1408 179.8308 -0.0708 -0.33 179.7683 179.9269 -0.077 0.0986 -179.9053 0.4137 -179.4459 -179.6797 0.4607 0.0665 178.5949 -179.8369 -1.3085 -0.0003 -178.1516 179.9665 1.8152 0.0537 179.9968 -179.9424 0.0008 -0.2637 179.9852 179.5895 -0.1617 179.9968 0.7781 0.1415 -179.0772 0.0314 -179.913 179.7676 -0.1768 179.9391 0.0392 0.1981 -179.7018 0.0936 179.9404 -179.8048 0.042 179.8395 -0.1201 -0.0103 -179.97 0.0023 179.1299 -179.9593 -0.8317 -1.1096 176.7758 179.7362 -2.3783 1.3007 -177.6098 179.5817 -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 21 22 11 14 15 16 17 18 19 20 6-31G* 23 24 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 35 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 5.0218000 2.5109000 61.51372100 9.02149300 0.00000000 0.00000000 P - G 2 2 4.2814000 2.1407000 53.87586400 4.62940200 0.00000000 0.00000000 D - G 2 2 2.8800000 1.4400000 20.84967700 2.96544400 0.00000000 0.00000000 F - G 2 2.7207000 -8.16149300 0.00000000 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 24 24 24 1.00e+00 60 F Grimme-D3 -0.0229078162 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.5918 AuxInfo=1/1/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);;/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;;/rA:24nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuBr/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;/rC:-3.8311,-5.3665,-.1162;-2.4641,-5.4392,.0677;-1.6994,-4.2512,.0788;-2.3894,-3.027,-.1026;-4.4315,-4.1067,-.2876;-.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;-2.303,1.4056,-.4039;-2.3485,-.6391,-.2679;-3.7377,-2.9695,-.281;-4.4247,-.994,-.4692;-6.3745,.1468,-.7041;/R:/0/N:1,12,2,10,6,9,5,13,3,8,4,7,24,23,22,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3 0.000000 1.381246 0.000000 2.413793 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1.15096 1.15668 1.17378 1.19458 1.20924 1.21738 1.22704 1.23390 1.23587 1.25097 1.26413 1.28955 1.33487 1.34748 1.37271 1.38483 1.42127 1.42461 1.43073 1.44279 1.46177 1.47062 1.47127 1.50081 1.50132 1.51738 1.55984 1.56849 1.59631 1.61017 1.67886 1.69032 1.73376 1.77447 1.78117 1.79211 1.81719 1.82006 1.83456 1.88779 1.89169 1.91512 1.93690 1.94289 1.94697 1.96236 1.96736 1.97949 2.02364 2.03568 2.08351 2.11307 2.13593 2.17434 2.17523 2.18626 2.19864 2.20421 2.23332 2.25734 2.27374 2.28487 2.28547 2.30416 2.32885 2.34432 2.38088 2.39973 2.47141 2.54825 2.58894 2.59667 2.61584 2.61930 2.62884 2.65149 2.67463 2.68205 2.69533 2.70635 2.72199 2.78967 2.80576 2.80773 2.84623 2.86341 2.90772 2.92804 2.93104 2.99308 3.02419 3.09926 3.32563 3.41164 3.43155 3.49101 7.90721 57.49797 57.59503 57.65293 78.41320 12.5191 -7.3799 1.8058 14.6442 -188.5682 -60.5545 -112.8708 22.4504 -9.3879 -0.8206 -67.9037 60.1100 7.7937 22.4504 -9.3879 -0.8206 1463.7587 374.7482 66.5622 174.0424 90.2324 87.7012 315.3385 220.7644 25.4027 -7.3166 -12104.7904 -3671.7472 -221.0678 -890.2308 -802.2099 -754.4914 -43.2507 -400.2352 -8.9204 -1694.9102 -1528.5298 -960.6352 32.8873 -100.0393 -511.9877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.5918 AuxInfo=1/1/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);;/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;;/rA:24nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuBr/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;/rC:-3.8409,-5.3519,-.1168;-2.4744,-5.4352,.0674;-1.6992,-4.2527,.0795;-2.3872,-3.0273,-.102;-4.4309,-4.0835,-.2901;-.275,-4.2416,.2605;-1.6479,-1.7855,-.0953;-.2428,-1.8101,.084;.4228,-3.0703,.262;.4358,-.5706,.0829;1.5137,-.5503,.2187;-.281,.5975,-.0888;-1.6755,.5255,-.2572;.2375,-5.19,.3968;-4.4627,-6.241,-.1314;-1.9858,-6.3964,.2028;-5.5019,-3.9763,-.4382;1.5005,-3.0688,.3995;.2084,1.5656,-.0938;-2.2727,1.4213,-.3921;-2.3421,-.6271,-.261;-3.7277,-2.9593,-.283;-4.3478,-.8411,-.4704;-6.5363,-.0931,-.7177;/R:/0/N:1,12,2,10,6,9,5,13,3,8,4,7,24,23,22,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3 0.000000 1.381350 0.000000 2.415334 1.413992 0.000000 2.741738 2.415346 1.416984 0.000000 1.409566 2.404639 2.761749 2.308109 0.000000 3.753751 2.509817 1.435653 2.463183 4.195123 0.000000 4.186774 3.745592 2.473881 1.445262 3.614391 2.836134 0.000000 5.052835 4.256919 2.843809 2.472812 4.779983 2.438110 1.416679 0.000000 4.850593 3.744892 2.435988 2.833782 4.988892 1.363435 2.462863 1.436183 0.000000 6.418055 5.668668 4.256306 3.746912 6.013685 3.743440 2.418584 1.413137 2.506131 0.000000 7.200025 6.307944 4.904072 4.632066 6.934030 4.102105 3.408825 2.165797 2.746339 1.086632 0.000000 6.933231 6.420953 5.056089 4.192371 6.258938 4.851709 2.747236 2.414110 3.751104 1.381171 2.152410 0.000000 6.265224 6.022734 4.790123 3.626765 5.369955 4.995501 2.316881 2.761221 4.195480 2.403084 3.399290 1.406539 0.000000 4.113795 2.742824 2.174826 3.437288 4.846592 1.086573 3.922629 3.428118 2.132059 4.634301 4.815312 5.830910 6.062533 0.000000 1.085065 2.154595 3.411030 3.825749 2.163548 4.657042 5.270311 6.122675 5.837497 7.496365 8.259842 8.015885 7.319187 4.845171 0.000000 2.152807 1.086758 2.166247 3.406522 3.401559 2.751876 4.632794 4.907710 4.106979 6.310152 6.813450 7.204539 6.944083 2.536882 2.504239 0.000000 2.180528 3.398489 3.847765 3.273358 1.086570 5.280064 4.446427 5.711688 6.034315 6.864908 7.835067 6.949820 5.911034 5.925468 2.510609 4.316383 0.000000 5.831803 4.637896 3.426657 3.920143 6.056909 2.132457 3.435641 2.173187 1.086470 2.733983 2.524979 4.105287 4.841190 2.468761 6.775327 4.823432 7.110493 0.000000 8.015577 7.498935 6.125467 5.275635 7.312585 5.838059 3.830893 3.410368 4.654435 2.155498 2.505698 1.084758 2.158145 6.773428 9.097477 8.264075 7.964841 4.836324 0.000000 6.957830 6.874774 5.722346 4.459534 5.913638 6.040273 3.280562 3.845651 5.278941 3.395444 4.312434 2.176600 1.084978 7.115621 7.973400 7.845486 6.289966 5.918095 2.503113 0.000000 4.958996 4.821126 3.697918 2.405972 4.038690 4.196418 1.360703 2.434300 3.726574 2.799696 3.886325 2.403652 1.331459 5.282746 6.002542 5.798883 4.607941 4.600411 3.367602 2.053690 0.000000 2.401094 2.797045 2.432936 1.354335 1.326079 3.722991 2.395524 3.687775 4.187539 4.813976 5.790274 4.956636 4.044232 4.600086 3.366481 3.883802 2.050932 5.273667 6.000242 4.617153 2.712847 0.000000 4.552942 4.990384 4.353902 2.959589 3.248481 5.355858 2.884850 4.254123 5.316380 4.823118 5.909082 4.330669 3.009054 6.378842 5.411744 6.073973 3.340974 6.318369 5.166556 3.070964 2.027943 2.214994 0.000000 5.939765 6.756628 6.429215 5.118903 4.531982 7.574293 5.210382 6.572565 7.632245 7.034121 8.117168 6.324680 4.921562 8.550067 6.514575 7.828474 4.028229 8.642450 6.973617 4.536269 4.252603 4.036308 2.325931 0.000000 0.5809338 0.2462620 0.1729692 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= 275 275 275 275 275 MxSgAt= 24 MxSgA2= 24. 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= 275 275 275 275 275 MxSgAt= 24 MxSgA2= 24. 1 4.92539232e+00 -2.90348215e+00 7.10465078e-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 6 6 6 6 6 6 6 6 6 6 1 6 6 1 1 1 1 1 1 1 7 7 29 35 0.000324126 -0.000841031 0.000145851 -0.000366851 -0.000032497 -0.000036297 0.001003897 0.000313095 0.000135962 -0.002265686 -0.002327294 -0.000108856 0.001453447 0.004035635 -0.000059457 -0.000095812 -0.000129961 0.000015502 0.000890551 -0.003860029 0.000368884 -0.000517147 0.000814596 -0.000144912 -0.000021031 -0.000130694 0.000013082 0.000103972 -0.000177073 0.000019553 -0.000051861 0.000031129 -0.000012807 -0.000827861 -0.000436404 -0.000123908 0.001852439 0.003966908 -0.000081753 0.000115934 0.000030011 0.000038517 0.000061898 -0.000177719 0.000041979 0.000008419 0.000004368 0.000029152 -0.000574594 0.000238487 -0.000084461 -0.000085154 0.000122520 -0.000009610 -0.000302106 -0.000076722 -0.000058180 0.000589377 -0.000372823 0.000063732 -0.002963100 -0.000113459 -0.000280653 0.002864657 -0.001692087 0.000549656 0.007335833 -0.004375141 0.000599421 -0.008533346 0.005186185 -0.001020397 0.008533346 0.001912575 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -782.499464561856 -782.499465319179 -0.000000757323 -782.499465248556 0.000000070623 -782.499465349290 -0.000000100734 -782.499465352798 -0.000000003509 -782.499465353396 -0.000000000598 -782.499465353494 -0.000000000098 -782.499465353518 -0.000000000024 -782.499465354 8 7.023226333251e+02 -4.124118849070e+03 1.495663060453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=577728551. IVT= 250438 IEndB= 250438 NGot= 1073741824 MDV= 506640102 LenX= 506640102 LenY= 506563485 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT21034.100S Tue Jun 29 19:29:40 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 C C C C C C C C C C H C C H H H H H H H N N Cu Br -0.155287 -0.157702 0.149337 0.234737 0.037811 -0.192898 0.231537 0.152109 -0.193079 -0.158143 0.175173 -0.155838 0.035481 0.164012 0.175844 0.175501 0.204810 0.164287 0.175857 0.204007 -0.449273 -0.457366 0.097638 -0.458554 0.00000 -10.24097 -10.22684 -10.22463 -10.22450 -10.22152 -10.21420 -10.21295 -10.21236 -10.21114 -4.46684 -2.76484 -2.76419 -2.75688 -0.98871 -0.96260 -0.87136 -0.83047 -0.82409 -0.77075 -0.76739 -0.70076 -0.67918 -0.66851 -0.65753 -0.62535 -0.57680 -0.55916 -0.53584 -0.50643 -0.50477 -0.48910 -0.45803 -0.45401 -0.44474 -0.43968 -0.42899 -0.42417 -0.41224 -0.39194 -0.37779 -0.36210 -0.34255 -0.32217 -0.31949 -0.31709 -0.27372 -0.26648 -0.25528 -0.24820 -0.24210 -0.22657 -0.22588 -0.20986 -0.20672 -0.18478 -0.07934 -0.07393 -0.02978 -0.00803 -0.00140 0.03272 0.03689 0.04427 0.04510 0.05621 0.08137 0.08964 0.09100 0.09596 0.10967 0.11066 0.11932 0.14684 0.15011 0.16496 0.17217 0.18006 0.18606 0.18730 0.19052 0.20241 0.22290 0.23412 0.23812 0.24852 0.26669 0.27021 0.28076 0.28827 0.30248 0.31092 0.31476 0.32977 0.35311 0.37039 0.38371 0.40837 0.43357 0.44849 0.46719 0.49695 0.50421 0.50657 0.50796 0.52142 0.54084 0.55185 0.55300 0.55469 0.56257 0.56651 0.57300 0.57800 0.58029 0.58607 0.60201 0.60284 0.60704 0.61396 0.62078 0.62850 0.63906 0.64960 0.65934 0.68063 0.72365 0.75001 0.75418 0.79486 0.80072 0.81016 0.81746 0.81786 0.82541 0.83184 0.83673 0.86885 0.87172 0.88542 0.90592 0.91410 0.93795 0.93928 0.94458 0.96313 0.96773 0.97483 1.00964 1.03075 1.05049 1.09232 1.10284 1.10839 1.14385 1.15095 1.17189 1.19379 1.20556 1.21659 1.22462 1.22654 1.24809 1.25040 1.26517 1.29513 1.33434 1.34770 1.37271 1.38573 1.42085 1.42362 1.43067 1.44272 1.46131 1.47063 1.47134 1.49621 1.50459 1.51156 1.55021 1.56738 1.59360 1.61378 1.67665 1.69522 1.73226 1.77449 1.77648 1.79580 1.81504 1.81744 1.83461 1.87963 1.89290 1.91500 1.93419 1.93859 1.94762 1.95718 1.97321 1.97943 2.02203 2.03479 2.08359 2.11379 2.13652 2.17371 2.17531 2.18753 2.19891 2.20394 2.23317 2.25778 2.27386 2.28433 2.28506 2.30609 2.32883 2.34427 2.38089 2.39971 2.47143 2.54772 2.59019 2.59671 2.61503 2.61895 2.62860 2.65316 2.67193 2.68093 2.69591 2.70651 2.72317 2.78961 2.80439 2.80622 2.84193 2.86259 2.90569 2.91435 2.95256 2.99053 3.03013 3.09847 3.32405 3.40865 3.41782 3.49246 7.85259 57.49505 57.59207 57.65128 78.40253 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 C C C C C C C C C C H C C H H H H H H H N N Cu Br -0.155711 -0.157922 0.152017 0.215912 0.032069 -0.191170 0.244478 0.150646 -0.194952 -0.157316 0.176637 -0.155245 0.043415 0.164250 0.174442 0.174071 0.202033 0.164164 0.177199 0.207879 -0.473295 -0.431506 0.115696 -0.477792 0.00000 5.16956474e+00 -2.56412835e+00 7.27080887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.1397 -6.5174 1.8481 14.7832 -195.0565 -61.8167 -112.9571 17.6925 -10.0049 -1.2772 -71.7797 61.4601 10.3196 17.6925 -10.0049 -1.2772 1526.0548 387.2154 67.2553 181.1931 119.8952 93.6291 317.7161 223.0553 25.8909 -4.4917 -12730.2952 -3674.1427 -223.1396 -1105.9277 -858.3862 -827.6639 -50.4050 -410.3755 -15.5020 -1744.8877 -1563.2482 -955.4244 13.6310 -105.1753 -530.5599 0 -782.4994654 7.392E-9 1.078E-5 -53.3664615,45.6940802,7.6723813,13.1539618,-7.4383787,-0.9495375 C01 [X(C12H8Br1Cu1N2)] 5.1695647 -2.5641283 0.7270809 -0.000010325 0.000004343 0.000014893 -0.000001630 0.000001136 0.000019988 -0.000006451 0.000004411 0.000015541 0.000003422 -0.000006346 0.000003718 -0.000000630 -0.000003388 0.000009339 -0.000001792 0.000002559 0.000017467 0.000001499 0.000003913 -0.000003782 0.000003091 0.000001616 -0.000002902 -0.000001001 -0.000002285 0.000012710 0.000000732 -0.000002699 -0.000005440 0.000002855 -0.000003050 -0.000004117 0.000006329 -0.000006745 -0.000017031 0.000000140 -0.000002377 -0.000029401 -0.000006159 -0.000000072 0.000026329 -0.000006627 0.000005179 0.000019277 -0.000007058 0.000002918 0.000027772 -0.000003200 0.000001127 -0.000004340 -0.000002412 -0.000001286 0.000014207 0.000007378 -0.000003218 -0.000022689 0.000007757 -0.000004029 -0.000024605 0.000003996 -0.000010898 -0.000005247 0.000003916 0.000009776 -0.000011135 0.000001494 0.000005824 -0.000020171 0.000004677 0.000003591 -0.000030381 315.5918 AuxInfo=1/1/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);;/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;;/rA:24nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuBr/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;/rC:-3.8409,-5.3519,-.1168;-2.4744,-5.4352,.0674;-1.6992,-4.2527,.0795;-2.3872,-3.0273,-.102;-4.4309,-4.0835,-.2901;-.275,-4.2416,.2605;-1.6479,-1.7855,-.0953;-.2428,-1.8101,.084;.4228,-3.0703,.262;.4358,-.5706,.0829;1.5137,-.5503,.2187;-.281,.5975,-.0888;-1.6755,.5255,-.2572;.2375,-5.19,.3968;-4.4627,-6.241,-.1314;-1.9858,-6.3964,.2028;-5.5019,-3.9763,-.4382;1.5005,-3.0688,.3995;.2084,1.5656,-.0938;-2.2727,1.4213,-.3921;-2.3421,-.6271,-.261;-3.7277,-2.9593,-.283;-4.3478,-.8411,-.4704;-6.5363,-.0931,-.7177;/R:/0/N:1,12,2,10,6,9,5,13,3,8,4,7,24,23,22,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3 Gaussian 09 GINC-G15NODES1 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 0 315.5918 AuxInfo=1/1/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);;/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;;/rA:24nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuBr/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;/rC:-3.8409,-5.3519,-.1168;-2.4744,-5.4352,.0674;-1.6992,-4.2527,.0795;-2.3872,-3.0273,-.102;-4.4309,-4.0835,-.2901;-.275,-4.2416,.2605;-1.6479,-1.7855,-.0953;-.2428,-1.8101,.084;.4228,-3.0703,.262;.4358,-.5706,.0829;1.5137,-.5503,.2187;-.281,.5975,-.0888;-1.6755,.5255,-.2572;.2375,-5.19,.3968;-4.4627,-6.241,-.1314;-1.9858,-6.3964,.2028;-5.5019,-3.9763,-.4382;1.5005,-3.0688,.3995;.2084,1.5656,-.0938;-2.2727,1.4213,-.3921;-2.3421,-.6271,-.261;-3.7277,-2.9593,-.283;-4.3478,-.8411,-.4704;-6.5363,-.0931,-.7177;/R:/0/N:1,12,2,10,6,9,5,13,3,8,4,7,24,23,22,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3 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 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 79 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 78.9183361 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 3 -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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/2089933.1.iqtc06.q/Gau-34152.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 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 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 1.3814 1.4096 1.0851 1.414 1.0868 1.417 1.4357 1.4453 1.3543 1.0866 1.3261 1.3634 1.0866 1.4167 1.3607 1.4362 1.4131 1.0865 1.0866 1.3812 1.4065 1.0848 1.085 1.3315 2.0279 2.215 2.3259 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 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 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 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 24 118.9888 121.287 119.7242 119.5458 120.9792 119.475 117.1196 123.4635 119.4167 119.6058 122.7637 117.6305 121.2083 122.7048 116.0868 120.9606 118.4884 120.551 119.5416 118.0314 122.4268 119.3757 117.4485 123.1753 121.0985 120.5973 118.3041 119.5142 119.5191 120.9667 119.0873 121.4146 119.4979 121.2214 122.7534 116.0251 118.7646 115.2973 125.9329 118.8772 109.6622 131.4397 79.3569 155.1769 125.4464 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 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 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 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 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 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 0.0513 -179.9116 179.9758 0.0129 179.9762 -0.0587 0.0505 -179.9844 0.0095 -179.8226 179.9729 0.1408 179.8308 -0.0708 -0.33 179.7683 179.9269 -0.077 0.0986 -179.9053 0.4137 -179.4459 -179.6797 0.4607 0.0665 178.5949 -179.8369 -1.3085 -0.0003 -178.1516 179.9665 1.8152 0.0537 179.9968 -179.9424 0.0008 -0.2637 179.9852 179.5895 -0.1617 179.9968 0.7781 0.1415 -179.0772 0.0314 -179.913 179.7676 -0.1768 179.9391 0.0392 0.1981 -179.7018 0.0936 179.9404 -179.8048 0.042 179.8395 -0.1201 -0.0103 -179.97 0.0023 179.1299 -179.9593 -0.8317 -1.1096 176.7758 179.7362 -2.3783 1.3007 -177.6098 179.5817 0.6712 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. 0.00260 0.00439 0.00551 0.00800 0.01283 0.01450 0.01597 0.01683 0.01779 0.01891 0.02136 0.02147 0.02192 0.02218 0.02327 0.02410 0.02483 0.02540 0.02613 0.02626 0.02738 0.02966 0.02987 0.05215 0.08237 0.10998 0.11133 0.11581 0.12190 0.12253 0.12616 0.12779 0.13264 0.13453 0.15651 0.18883 0.18959 0.19991 0.20083 0.20294 0.20472 0.20605 0.25329 0.27321 0.27526 0.31018 0.33587 0.35930 0.36050 0.36265 0.36296 0.36359 0.36586 0.36622 0.36792 0.37754 0.38130 0.39962 0.41853 0.43766 0.44097 0.50020 0.50402 0.52362 0.54313 0.55156 Angle between quadratic step and forces= 64.78 degrees. 1 2 0.00021090 0.00000004 0.00000002 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 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 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 2.61037 2.66369 2.05048 2.67206 2.05367 2.67771 2.71299 2.73115 2.55932 2.05332 2.50593 2.57652 2.05333 2.67714 2.57136 2.71399 2.67044 2.05313 2.05344 2.61003 2.65797 2.04990 2.05031 2.51609 3.83226 4.18573 4.39537 2.07675 2.11686 2.08958 2.08647 2.11149 2.08523 2.04412 2.15484 2.08421 2.08751 2.14263 2.05304 2.11548 2.14160 2.02610 2.11116 2.06801 2.10401 2.08639 2.06004 2.13675 2.08350 2.04986 2.14981 2.11357 2.10482 2.06480 2.08592 2.08600 2.11127 2.07847 2.11908 2.08563 2.11571 2.14245 2.02502 2.07283 2.01232 2.19794 2.07480 1.91397 2.29406 1.38504 2.70835 2.18945 0.00089 -3.14005 3.14117 0.00023 3.14118 -0.00102 0.00088 -3.14132 0.00017 -3.13850 3.14112 0.00246 3.13864 -0.00124 -0.00576 3.13755 3.14032 -0.00134 0.00172 -3.13994 0.00722 -3.13192 -3.13600 0.00804 0.00116 3.11707 -3.13875 -0.02284 0.00000 -3.10933 3.14101 0.03168 0.00094 3.14154 -3.14059 0.00001 -0.00460 3.14133 3.13443 -0.00282 3.14154 0.01358 0.00247 -3.12549 0.00055 -3.14007 3.13754 -0.00309 3.14053 0.00068 0.00346 -3.13639 0.00163 3.14055 -3.13819 0.00073 3.13879 -0.00210 -0.00018 -3.14107 0.00004 3.12641 -3.14088 -0.01452 -0.01937 3.08532 3.13699 -0.04151 0.02270 -3.09988 3.13429 0.01171 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 -0.00001 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 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 0.00001 -0.00001 0.00000 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 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00029 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00011 -0.00002 -0.00001 0.00002 -0.00008 0.00004 0.00003 0.00004 0.00007 -0.00001 0.00002 -0.00014 -0.00007 -0.00010 -0.00002 0.00005 0.00012 0.00002 0.00009 -0.00010 -0.00012 -0.00016 -0.00019 -0.00008 -0.00004 -0.00001 0.00003 0.00026 0.00028 0.00028 0.00030 0.00010 -0.00036 0.00008 -0.00038 0.00000 0.00058 0.00007 0.00065 0.00010 0.00007 0.00005 0.00003 -0.00018 -0.00012 -0.00020 -0.00014 0.00010 -0.00002 0.00012 -0.00001 0.00000 0.00003 -0.00006 -0.00004 0.00005 0.00005 0.00011 0.00011 0.00004 -0.00001 0.00005 0.00000 -0.00018 -0.00007 -0.00013 -0.00002 -0.00001 0.00013 0.00009 0.00023 -0.00014 -0.00043 -0.00027 -0.00056 0.00028 0.00043 -0.00025 -0.00011 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00029 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00011 -0.00002 -0.00001 0.00002 -0.00008 0.00004 0.00003 0.00004 0.00007 -0.00001 0.00002 -0.00014 -0.00007 -0.00010 -0.00002 0.00005 0.00012 0.00002 0.00009 -0.00010 -0.00012 -0.00016 -0.00019 -0.00008 -0.00004 -0.00001 0.00003 0.00026 0.00028 0.00028 0.00030 0.00010 -0.00036 0.00008 -0.00038 0.00000 0.00058 0.00007 0.00065 0.00010 0.00007 0.00005 0.00003 -0.00018 -0.00012 -0.00020 -0.00014 0.00010 -0.00002 0.00012 -0.00001 0.00000 0.00003 -0.00006 -0.00004 0.00005 0.00005 0.00011 0.00011 0.00004 -0.00001 0.00005 0.00000 -0.00018 -0.00007 -0.00013 -0.00002 -0.00001 0.00013 0.00009 0.00023 -0.00014 -0.00043 -0.00027 -0.00056 0.00028 0.00043 -0.00025 -0.00011 2.61038 2.66369 2.05047 2.67206 2.05367 2.67770 2.71300 2.73115 2.55933 2.05333 2.50594 2.57652 2.05333 2.67714 2.57134 2.71399 2.67043 2.05313 2.05344 2.61003 2.65798 2.04990 2.05030 2.51609 3.83219 4.18602 4.39536 2.07675 2.11687 2.08957 2.08646 2.11149 2.08523 2.04412 2.15485 2.08421 2.08751 2.14265 2.05302 2.11546 2.14161 2.02611 2.11117 2.06801 2.10401 2.08641 2.06002 2.13676 2.08349 2.04986 2.14982 2.11356 2.10483 2.06479 2.08592 2.08600 2.11127 2.07847 2.11908 2.08563 2.11572 2.14245 2.02502 2.07283 2.01243 2.19783 2.07478 1.91396 2.29408 1.38496 2.70839 2.18948 0.00094 -3.13998 3.14116 0.00024 3.14103 -0.00109 0.00078 -3.14134 0.00021 -3.13838 3.14114 0.00255 3.13854 -0.00136 -0.00592 3.13736 3.14023 -0.00138 0.00171 -3.13991 0.00748 -3.13165 -3.13572 0.00834 0.00126 3.11671 -3.13867 -0.02322 0.00000 -3.10875 3.14108 0.03233 0.00103 -3.14158 -3.14053 0.00004 -0.00478 3.14121 3.13423 -0.00296 -3.14155 0.01356 0.00259 -3.12549 0.00055 -3.14004 3.13747 -0.00312 3.14058 0.00073 0.00357 -3.13627 0.00168 3.14055 -3.13814 0.00073 3.13862 -0.00216 -0.00031 -3.14109 0.00003 3.12653 -3.14079 -0.01429 -0.01951 3.08489 3.13672 -0.04207 0.02298 -3.09944 3.13404 0.01161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001254 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.330872e-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 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 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 1.3814 1.4096 1.0851 1.414 1.0868 1.417 1.4357 1.4453 1.3543 1.0866 1.3261 1.3634 1.0866 1.4167 1.3607 1.4362 1.4131 1.0865 1.0866 1.3812 1.4065 1.0848 1.085 1.3315 2.0279 2.215 2.3259 -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 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 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 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 24 118.9888 121.287 119.7242 119.5458 120.9792 119.475 117.1196 123.4635 119.4167 119.6058 122.7637 117.6305 121.2083 122.7048 116.0868 120.9606 118.4884 120.551 119.5416 118.0314 122.4268 119.3757 117.4485 123.1753 121.0985 120.5973 118.3041 119.5142 119.5191 120.9667 119.0873 121.4146 119.4979 121.2214 122.7534 116.0251 118.7646 115.2973 125.9329 118.8772 109.6622 131.4397 79.3569 155.1769 125.4464 -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 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 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 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 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 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 0.0513 -179.9116 179.9758 0.0129 179.9762 -0.0587 0.0505 -179.9844 0.0095 -179.8226 179.9729 0.1408 179.8308 -0.0708 -0.33 179.7683 179.9269 -0.077 0.0986 -179.9053 0.4137 -179.4459 -179.6797 0.4607 0.0665 178.5949 -179.8369 -1.3085 -0.0003 -178.1516 179.9665 1.8152 0.0537 -180.0032 -179.9424 0.0008 -0.2637 179.9852 179.5895 -0.1617 -180.0032 0.7781 0.1415 -179.0772 0.0314 -179.913 179.7676 -0.1768 179.9391 0.0392 0.1981 -179.7018 0.0936 179.9404 -179.8048 0.042 179.8395 -0.1201 -0.0103 -179.97 0.0023 179.1299 -179.9593 -0.8317 -1.1096 176.7758 179.7362 -2.3783 1.3007 -177.6098 179.5817 -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 Grimme-D3 -0.0229782245 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.381350 0.000000 2.415334 1.413992 0.000000 2.741738 2.415346 1.416984 0.000000 1.409566 2.404639 2.761749 2.308109 0.000000 3.753751 2.509817 1.435653 2.463183 4.195123 0.000000 4.186774 3.745592 2.473881 1.445262 3.614391 2.836134 0.000000 5.052835 4.256919 2.843809 2.472812 4.779983 2.438110 1.416679 0.000000 4.850593 3.744892 2.435988 2.833782 4.988892 1.363435 2.462863 1.436183 0.000000 6.418055 5.668668 4.256306 3.746912 6.013685 3.743440 2.418584 1.413137 2.506131 0.000000 7.200025 6.307944 4.904072 4.632066 6.934030 4.102105 3.408825 2.165797 2.746339 1.086632 0.000000 6.933231 6.420953 5.056089 4.192371 6.258938 4.851709 2.747236 2.414110 3.751104 1.381171 2.152410 0.000000 6.265224 6.022734 4.790123 3.626765 5.369955 4.995501 2.316881 2.761221 4.195480 2.403084 3.399290 1.406539 0.000000 4.113795 2.742824 2.174826 3.437288 4.846592 1.086573 3.922629 3.428118 2.132059 4.634301 4.815312 5.830910 6.062533 0.000000 1.085065 2.154595 3.411030 3.825749 2.163548 4.657042 5.270311 6.122675 5.837497 7.496365 8.259842 8.015885 7.319187 4.845171 0.000000 2.152807 1.086758 2.166247 3.406522 3.401559 2.751876 4.632794 4.907710 4.106979 6.310152 6.813450 7.204539 6.944083 2.536882 2.504239 0.000000 2.180528 3.398489 3.847765 3.273358 1.086570 5.280064 4.446427 5.711688 6.034315 6.864908 7.835067 6.949820 5.911034 5.925468 2.510609 4.316383 0.000000 5.831803 4.637896 3.426657 3.920143 6.056909 2.132457 3.435641 2.173187 1.086470 2.733983 2.524979 4.105287 4.841190 2.468761 6.775327 4.823432 7.110493 0.000000 8.015577 7.498935 6.125467 5.275635 7.312585 5.838059 3.830893 3.410368 4.654435 2.155498 2.505698 1.084758 2.158145 6.773428 9.097477 8.264075 7.964841 4.836324 0.000000 6.957830 6.874774 5.722346 4.459534 5.913638 6.040273 3.280562 3.845651 5.278941 3.395444 4.312434 2.176600 1.084978 7.115621 7.973400 7.845486 6.289966 5.918095 2.503113 0.000000 4.958996 4.821126 3.697918 2.405972 4.038690 4.196418 1.360703 2.434300 3.726574 2.799696 3.886325 2.403652 1.331459 5.282746 6.002542 5.798883 4.607941 4.600411 3.367602 2.053690 0.000000 2.401094 2.797045 2.432936 1.354335 1.326079 3.722991 2.395524 3.687775 4.187539 4.813976 5.790274 4.956636 4.044232 4.600086 3.366481 3.883802 2.050932 5.273667 6.000242 4.617153 2.712847 0.000000 4.552942 4.990384 4.353902 2.959589 3.248481 5.355858 2.884850 4.254123 5.316380 4.823118 5.909082 4.330669 3.009054 6.378842 5.411744 6.073973 3.340974 6.318369 5.166556 3.070964 2.027943 2.214994 0.000000 5.939765 6.756628 6.429215 5.118903 4.531982 7.574293 5.210382 6.572565 7.632245 7.034121 8.117168 6.324680 4.921562 8.550067 6.514575 7.828474 4.028229 8.642450 6.973617 4.536269 4.252603 4.036308 2.325931 0.000000 0.5809338 0.2462620 0.1729692 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= 275 275 275 275 275 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -782.499465353488 -782.499465353 1 7.023226284915e+02 -4.124118850865e+03 1.495663067082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=577728551. IVT= 250438 IEndB= 250438 NGot= 1073741824 MDV= 506640102 LenX= 506640102 LenY= 506563485 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 1073741321 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=579840512. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.59D-12 1.33D-08 XBig12= 3.78D+02 1.00D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.59D-12 1.33D-08 XBig12= 6.79D+01 1.62D+00. 72 vectors produced by pass 2 Test12= 1.59D-12 1.33D-08 XBig12= 1.48D+00 3.83D-01. 72 vectors produced by pass 3 Test12= 1.59D-12 1.33D-08 XBig12= 1.87D-02 2.27D-02. 72 vectors produced by pass 4 Test12= 1.59D-12 1.33D-08 XBig12= 5.00D-05 1.61D-03. 48 vectors produced by pass 5 Test12= 1.59D-12 1.33D-08 XBig12= 7.64D-08 6.61D-05. 4 vectors produced by pass 6 Test12= 1.59D-12 1.33D-08 XBig12= 1.03D-10 1.80D-06. 2 vectors produced by pass 7 Test12= 1.59D-12 1.33D-08 XBig12= 1.47D-13 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 414 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.317 15.076 287.897 23.536 -12.153 87.319 383.626 27.478 390.605 31.053 -15.987 119.656 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT4984.500S Tue Jun 29 19:50:37 2021 -10.24097 -10.22684 -10.22463 -10.22450 -10.22152 -10.21420 -10.21295 -10.21236 -10.21114 -4.46684 -2.76484 -2.76419 -2.75688 -0.98871 -0.96260 -0.87136 -0.83047 -0.82409 -0.77075 -0.76739 -0.70076 -0.67918 -0.66851 -0.65753 -0.62535 -0.57680 -0.55916 -0.53584 -0.50643 -0.50477 -0.48910 -0.45803 -0.45401 -0.44474 -0.43968 -0.42899 -0.42417 -0.41224 -0.39194 -0.37779 -0.36210 -0.34255 -0.32217 -0.31949 -0.31709 -0.27372 -0.26648 -0.25528 -0.24820 -0.24210 -0.22657 -0.22588 -0.20986 -0.20672 -0.18478 -0.07934 -0.07393 -0.02978 -0.00803 -0.00140 0.03272 0.03689 0.04427 0.04510 0.05621 0.08137 0.08964 0.09100 0.09596 0.10967 0.11066 0.11932 0.14684 0.15011 0.16496 0.17217 0.18006 0.18606 0.18730 0.19052 0.20241 0.22290 0.23412 0.23812 0.24852 0.26669 0.27021 0.28076 0.28827 0.30248 0.31092 0.31476 0.32977 0.35311 0.37039 0.38371 0.40837 0.43357 0.44849 0.46719 0.49695 0.50421 0.50657 0.50796 0.52142 0.54084 0.55185 0.55300 0.55469 0.56257 0.56651 0.57300 0.57800 0.58029 0.58607 0.60201 0.60284 0.60704 0.61396 0.62078 0.62850 0.63906 0.64960 0.65934 0.68063 0.72365 0.75001 0.75418 0.79486 0.80072 0.81016 0.81746 0.81786 0.82541 0.83184 0.83673 0.86885 0.87172 0.88542 0.90592 0.91410 0.93795 0.93928 0.94458 0.96313 0.96773 0.97483 1.00964 1.03075 1.05049 1.09232 1.10284 1.10839 1.14385 1.15095 1.17189 1.19379 1.20556 1.21659 1.22462 1.22654 1.24809 1.25040 1.26517 1.29513 1.33434 1.34770 1.37271 1.38573 1.42085 1.42362 1.43067 1.44272 1.46131 1.47063 1.47134 1.49621 1.50459 1.51156 1.55021 1.56738 1.59360 1.61378 1.67665 1.69522 1.73226 1.77449 1.77648 1.79580 1.81504 1.81744 1.83461 1.87963 1.89290 1.91500 1.93419 1.93859 1.94762 1.95718 1.97322 1.97943 2.02203 2.03479 2.08359 2.11379 2.13652 2.17371 2.17531 2.18753 2.19891 2.20394 2.23317 2.25778 2.27386 2.28433 2.28506 2.30609 2.32883 2.34427 2.38089 2.39971 2.47143 2.54772 2.59019 2.59671 2.61503 2.61895 2.62860 2.65316 2.67193 2.68093 2.69591 2.70651 2.72317 2.78961 2.80439 2.80622 2.84193 2.86259 2.90569 2.91435 2.95256 2.99053 3.03013 3.09847 3.32405 3.40865 3.41782 3.49246 7.85259 57.49505 57.59207 57.65128 78.40253 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 C C C C C C C C C C H C C H H H H H H H N N Cu Br -0.155710 -0.157922 0.152017 0.215913 0.032069 -0.191170 0.244478 0.150646 -0.194951 -0.157318 0.176637 -0.155245 0.043415 0.164250 0.174442 0.174071 0.202033 0.164164 0.177199 0.207879 -0.473293 -0.431506 0.115695 -0.477792 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 C C C C C C C C C C C C N N Cu Br 0.018732 0.016149 0.152017 0.215913 0.234102 -0.026921 0.244478 0.150646 -0.030787 0.019319 0.021954 0.251293 -0.473293 -0.431506 0.115695 -0.477792 0.00000 5.16955878e+00 -2.56412849e+00 7.27078994e-01 2.88316853e+02 1.50761273e+01 2.87897236e+02 2.35361929e+01 -1.21531525e+01 8.73187387e+01 -7.7100 -0.0006 -0.0005 0.0002 6.6046 20.1773 27.8262 29.7732 88.1116 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1708 28.6956 88.0650 90.2185 123.9771 134.4117 152.7253 234.9807 253.7665 269.9642 285.0864 417.4820 428.5512 451.5999 484.0437 511.4771 520.0531 563.9364 567.2374 616.9729 647.2964 735.5329 739.4586 744.6178 785.7568 821.5874 847.5631 865.3826 878.7110 913.6234 969.9622 975.8067 987.7923 1005.0128 1009.2760 1054.4881 1079.5717 1112.5151 1129.3727 1174.9914 1185.4164 1240.5387 1246.8065 1258.2479 1297.5165 1349.2807 1368.7765 1386.7092 1450.2534 1457.7134 1467.8115 1491.7599 1542.9050 1558.1032 1622.7403 1642.9233 1658.3130 1672.5535 3196.8842 3203.4559 3205.1317 3208.4768 3214.0089 3224.5867 3228.8216 3238.2210 11.7317 12.7418 7.3558 8.9147 5.1867 14.8526 6.5535 3.5918 5.0885 38.6795 5.4993 3.9034 7.1436 3.9410 6.7866 3.4023 4.6489 3.0913 7.4366 3.8454 8.1872 6.4530 6.4592 3.5694 1.1954 1.3389 7.3839 1.6386 6.4744 5.2919 1.3723 1.3731 1.3311 1.3467 1.3594 5.3243 2.5348 2.3315 2.1560 1.2514 1.2341 3.3806 1.4736 1.8144 1.8107 3.7048 5.9013 2.2885 4.2111 1.9356 2.1308 2.8617 3.2599 4.1478 6.3111 5.5646 6.4301 6.3419 1.0874 1.0891 1.0904 1.0924 1.0964 1.0913 1.0973 1.0974 0.0051 0.0062 0.0336 0.0428 0.0470 0.1581 0.0901 0.1169 0.1931 1.6609 0.2633 0.4008 0.7730 0.4736 0.9369 0.5244 0.7408 0.5792 1.4098 0.8624 2.0211 2.0569 2.0809 1.1660 0.4349 0.5325 3.1252 0.7230 2.9454 2.6025 0.7607 0.7704 0.7652 0.8014 0.8159 3.4882 1.7406 1.7002 1.6202 1.0179 1.0218 3.0653 1.3497 1.6924 1.7961 3.9739 6.5142 2.5928 5.2183 2.4233 2.7048 3.7521 4.5723 5.9328 9.7916 8.8495 10.4184 10.4527 6.5476 6.5851 6.5997 6.6259 6.6731 6.6858 6.7399 6.7799 1.5513 2.0754 1.1178 2.0660 1.6945 3.1966 3.6358 3.1072 0.0006 35.9441 2.1604 0.0125 5.2085 0.0174 1.0993 0.0906 1.3484 0.0163 0.2766 0.0149 9.4911 8.9643 5.4633 39.5477 10.3856 0.0040 0.1491 75.7870 7.9225 0.9043 0.3352 0.4918 0.0735 1.2070 0.3519 0.2298 0.8471 0.9176 10.1390 11.8462 1.9779 0.0200 0.5391 4.3102 0.1443 1.1273 4.4088 1.4653 4.5660 8.7071 69.8001 2.0500 14.4136 47.5031 18.3508 9.3984 1.4050 11.9303 0.2877 3.8060 4.3944 3.4036 22.6068 1.4203 15.1902 9.8107 0.10 -0.08 -0.07 0.08 -0.03 0.07 0.05 -0.01 0.08 0.03 -0.04 -0.06 0.08 -0.11 -0.19 0.03 0.04 0.22 -0.01 -0.02 -0.05 -0.02 0.03 0.08 0.00 0.06 0.22 -0.06 0.06 0.08 -0.07 0.10 0.18 -0.08 0.02 -0.05 -0.07 -0.03 -0.16 0.04 0.07 0.33 0.12 -0.10 -0.08 0.10 -0.01 0.18 0.09 -0.15 -0.29 -0.02 0.10 0.33 -0.11 0.04 -0.06 -0.09 -0.05 -0.25 -0.03 -0.05 -0.16 0.04 -0.08 -0.19 -0.06 -0.16 -0.14 0.02 0.17 0.14 0.10 -0.09 0.09 0.12 -0.05 -0.05 0.08 -0.02 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