Gaussian 09 GINC-G4NODEC8 ROOT Title Card Required ES64L-G09RevD.01 25-Nov-2025 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) 428.60214999999994 0 1 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(2,3,4);;/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;1.3,2-1,3.1,4-1;;/rA:28nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2OCO3OCs3/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s5s6;s1;s24;s1s25;s25;s25s26s27;/rC:.3052,.6343,.3532;-2.8594,-2.8628,.4469;-3.9304,-2.1866,-.1058;-3.7434,-.8806,-.6089;-2.443,-.3203,-.4993;-1.6059,-2.221,.4984;-4.8002,-.1052,-1.1908;-2.2047,1.029,-.9577;-3.2705,1.7641,-1.5395;-4.5705,1.1603,-1.6417;-3.0064,3.0785,-1.9815;-3.8021,3.665,-2.4326;-1.7322,3.5966,-1.8303;-.7364,2.8074,-1.2398;-5.7914,-.5456,-1.2556;-2.972,-3.8652,.8478;-4.918,-2.6386,-.1471;-.7403,-2.716,.9325;-5.3743,1.7445,-2.0821;-1.4879,4.601,-2.1609;.2722,3.1841,-1.1102;-.9503,1.5575,-.8043;-1.4051,-.9918,.0496;1.9097,-.2261,1.1371;1.6237,.1558,2.3547;.5425,.9398,2.4482;2.2896,-.169,3.3688;.6669,1.259,5.4405;/R:/0/N:2,13,3,11,7,10,6,14,4,9,5,8,25,28,1,23,22,27,24,26/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,20.3 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3480068.1.iqtc08.q/Gau-27344.inp" -scrdir="/scratch/3480068.1.iqtc08.q/" mem=3GB nprocshared=14 #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 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 16 12 16 16 133 62.9295992 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 15.9949146 12.0000000 15.9949146 15.9949146 132.9054290 3 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 0 0 0 0 0 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 24 25 25 25 26 27 22 24 3 6 16 4 17 5 7 8 23 18 23 10 15 9 22 10 11 19 12 13 14 20 21 22 25 26 27 28 28 28 1.9412 1.9822 1.382 1.4092 1.0855 1.412 1.0868 1.4203 1.4341 1.4449 1.3525 1.0876 1.3239 1.363 1.0866 1.4194 1.3698 1.437 1.4116 1.087 1.0866 1.3838 1.401 1.0853 1.0844 1.3408 1.3078 1.3388 1.2558 3.4139 3.0118 2.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 3 3 6 2 2 4 3 3 5 4 4 8 2 2 18 4 4 10 5 5 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 21 1 1 8 5 1 24 24 26 26 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 11 11 11 13 13 13 14 14 14 22 22 22 23 24 25 25 25 28 24 6 16 16 4 17 17 5 7 7 8 23 23 18 23 23 10 15 15 9 22 22 10 11 11 9 19 19 12 13 13 14 20 20 21 22 22 8 14 14 6 25 26 27 27 27 164.96 118.7595 121.2716 119.965 119.4984 121.0606 119.4354 117.2997 123.1661 119.5233 119.6637 122.5547 117.7663 121.0118 123.0533 115.928 120.8029 118.5099 120.6845 119.3306 118.411 122.2568 119.3963 118.0351 122.5633 121.2691 120.5644 118.1641 119.7068 119.1249 121.1683 119.314 121.365 119.321 121.0488 123.2695 115.6815 118.3969 122.264 117.9949 118.8267 93.6935 114.3683 124.0801 121.5516 44.3047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 24 24 25 25 28 28 2 2 -1 -2 177.5681 estimate D2E/DX2|estimate D2E/DX2 183.6247 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 24 24 22 6 6 16 16 3 3 16 16 2 2 17 17 3 3 7 7 3 3 5 5 4 4 23 23 4 8 2 18 4 4 15 15 5 5 22 22 5 5 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 20 20 13 13 21 21 1 1 27 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 24 24 26 22 22 24 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 23 23 23 23 10 10 10 10 9 9 9 9 22 22 22 22 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 22 22 22 22 25 25 28 8 14 25 4 17 4 17 18 23 18 23 5 7 5 7 8 23 8 23 10 15 10 15 9 22 9 22 6 6 5 5 9 19 9 19 10 11 10 11 1 14 1 14 7 19 7 19 12 13 12 13 14 20 14 20 21 22 21 22 1 8 1 8 26 27 25 134.0734 -59.4371 145.1998 0.3305 -178.8038 179.6119 0.4777 179.5184 0.5094 0.2273 -178.7817 -0.8192 -179.6107 178.3292 -0.4623 -177.9857 0.5552 0.8517 179.3927 178.906 -0.5037 0.1401 -179.2695 -1.4123 178.1406 179.9775 -0.4696 0.242 178.8092 -0.7915 -179.8471 -0.5699 179.9971 178.8269 -0.6061 0.9959 -179.8199 -178.5391 0.6451 -13.3188 179.6095 166.2203 -0.8514 -0.0091 179.4372 -179.1546 0.2916 179.895 -0.118 -0.9484 179.0386 -0.1692 179.7382 179.8176 -0.275 179.8173 -0.0455 -0.092 -179.9548 -165.9923 0.5489 14.1381 -179.3207 -3.9398 176.1169 -0.2652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 22 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00961 0.01380 0.01563 0.01697 0.01751 0.01843 0.01851 0.01896 0.01989 0.02065 0.02078 0.02100 0.02124 0.02128 0.02174 0.02218 0.02246 0.02256 0.02286 0.02373 0.02395 0.02493 0.02855 0.03516 0.04842 0.06766 0.13976 0.15918 0.15986 0.16000 0.16001 0.16001 0.16003 0.16006 0.16019 0.16227 0.17837 0.19625 0.22015 0.22170 0.22549 0.22675 0.23379 0.23835 0.24559 0.24921 0.25358 0.26220 0.30125 0.35106 0.35168 0.35188 0.35205 0.35238 0.35352 0.35361 0.35471 0.36597 0.39648 0.39923 0.40229 0.41160 0.42417 0.42972 0.43723 0.44949 0.47239 0.47817 0.49324 0.50935 0.53252 0.54433 0.55516 0.59334 0.60728 0.79547 1.18078 -9.48624884e-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 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 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 3.68304 3.82778 2.61615 2.66016 2.05149 2.66639 2.05457 2.68690 2.71177 2.72230 2.56059 2.05521 2.50661 2.57561 2.05410 2.68265 2.59041 2.71645 2.66482 2.05414 2.05324 2.61964 2.64422 2.05118 2.04969 2.53822 2.46907 2.52293 2.37762 6.37328 5.57768 5.62695 2.55037 2.07415 2.11640 2.09264 2.08540 2.11076 2.08702 2.04703 2.15455 2.08161 2.09177 2.14045 2.05096 2.11221 2.14858 2.02239 2.10894 2.06944 2.10481 2.08531 2.05913 2.13870 2.08024 2.06051 2.14243 2.11842 2.10208 2.06267 2.09198 2.07563 2.11557 2.08548 2.11616 2.08153 2.11335 2.15310 2.01672 2.07867 2.15153 2.05292 2.07071 1.57921 1.99347 2.16749 2.12222 0.78351 3.07092 3.21181 1.92553 -1.22882 2.64021 0.00543 -3.13835 -3.13698 0.00244 -3.14040 -0.00058 0.00199 -3.14137 -0.00134 3.14024 -3.14078 0.00080 3.12843 -0.00801 -0.01315 3.13359 -3.13741 0.00414 0.00417 -3.13747 0.01272 -3.11923 -3.13376 0.01748 0.01288 -3.12368 -0.00849 3.13142 0.00537 -3.14145 -3.13618 0.00019 -0.00336 -3.14065 3.12812 -0.00916 -0.01406 3.13957 3.13749 0.00794 -0.00574 3.14096 3.13133 -0.00516 3.14134 0.00398 0.00422 -3.13314 0.00183 3.13787 -3.13547 0.00057 3.13229 -0.00319 -0.00386 -3.13934 -3.13067 -0.00167 0.01672 -3.13746 -0.01764 3.12003 -0.01014 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00001 -0.00002 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 0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00006 -0.00010 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00002 -0.00002 -0.00002 -0.00009 -0.00007 -0.00006 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00040 -0.00030 0.00061 0.00038 -0.00072 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00005 -0.00005 0.00000 -0.00007 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00006 0.00003 0.00001 -0.00002 0.00000 0.00004 0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00023 0.00000 -0.00026 -0.00004 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00004 0.00002 0.00025 0.00002 0.00023 0.00000 0.00012 0.00005 -0.00024 -0.00006 -0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00005 -0.00015 0.00030 -0.00050 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00005 -0.00008 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00010 -0.00029 -0.00014 -0.00029 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 -0.00007 -0.00005 0.00010 0.00017 0.00012 0.00019 0.00005 0.00003 -0.00003 -0.00003 0.00007 0.00007 0.00005 0.00005 -0.00010 -0.00011 -0.00017 -0.00018 -0.00007 0.00007 0.00000 0.00013 0.00002 0.00001 0.00002 0.00002 0.00008 0.00007 0.00007 0.00007 0.00006 0.00005 0.00006 0.00005 -0.00015 -0.00011 -0.00014 -0.00010 0.00015 0.00001 0.00019 0.00005 -0.00013 -0.00016 -0.00013 0.00000 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00023 0.00024 -0.00056 0.00038 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00007 0.00002 -0.00001 0.00006 -0.00001 -0.00001 0.00002 0.00004 -0.00050 -0.00059 0.00047 0.00009 -0.00071 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00004 0.00001 0.00003 -0.00007 -0.00004 -0.00008 -0.00006 -0.00006 -0.00004 -0.00005 -0.00002 0.00016 0.00019 0.00014 0.00017 0.00004 0.00007 -0.00003 0.00000 0.00010 0.00006 0.00007 0.00003 -0.00011 -0.00012 -0.00014 -0.00015 -0.00029 0.00007 -0.00026 0.00010 -0.00002 0.00002 -0.00001 0.00003 0.00007 0.00007 0.00007 0.00007 0.00004 0.00003 0.00004 0.00003 -0.00011 -0.00010 -0.00010 -0.00008 0.00041 0.00003 0.00042 0.00004 -0.00001 -0.00012 -0.00037 3.68304 3.82761 2.61616 2.66016 2.05149 2.66639 2.05457 2.68690 2.71177 2.72229 2.56057 2.05522 2.50661 2.57562 2.05410 2.68264 2.59038 2.71646 2.66482 2.05415 2.05323 2.61965 2.64423 2.05118 2.04969 2.53822 2.46906 2.52294 2.37765 6.37304 5.57791 5.62639 2.55075 2.07415 2.11639 2.09264 2.08540 2.11076 2.08702 2.04702 2.15456 2.08161 2.09175 2.14046 2.05096 2.11221 2.14858 2.02239 2.10894 2.06944 2.10481 2.08533 2.05910 2.13871 2.08023 2.06050 2.14245 2.11842 2.10209 2.06267 2.09198 2.07563 2.11557 2.08549 2.11617 2.08152 2.11336 2.15308 2.01673 2.07872 2.15146 2.05293 2.07070 1.57926 1.99346 2.16747 2.12224 0.78354 3.07043 3.21123 1.92600 -1.22874 2.63949 0.00542 -3.13834 -3.13700 0.00243 -3.14042 -0.00057 0.00199 -3.14135 -0.00131 3.14028 -3.14077 0.00082 3.12836 -0.00806 -0.01323 3.13354 -3.13747 0.00411 0.00412 -3.13749 0.01288 -3.11903 -3.13363 0.01764 0.01292 -3.12361 -0.00852 3.13142 0.00547 -3.14139 -3.13611 0.00022 -0.00347 -3.14076 3.12798 -0.00931 -0.01436 3.13964 3.13723 0.00804 -0.00576 3.14098 3.13132 -0.00513 3.14141 0.00406 0.00428 -3.13307 0.00187 3.13789 -3.13542 0.00060 3.13217 -0.00329 -0.00396 -3.13942 -3.13027 -0.00164 0.01714 -3.13741 -0.01765 3.11991 -0.01051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.001712 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.302878e-08 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 24 25 25 25 26 27 22 24 3 6 16 4 17 5 7 8 23 18 23 10 15 9 22 10 11 19 12 13 14 20 21 22 25 26 27 28 28 28 1.949 2.0256 1.3844 1.4077 1.0856 1.411 1.0872 1.4218 1.435 1.4406 1.355 1.0876 1.3264 1.363 1.087 1.4196 1.3708 1.4375 1.4102 1.087 1.0865 1.3863 1.3993 1.0854 1.0847 1.3432 1.3066 1.3351 1.2582 3.3726 2.9516 2.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 3 3 6 2 2 4 3 3 5 4 4 8 2 2 18 4 4 10 5 5 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 21 1 1 8 5 1 24 24 26 26 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 11 11 11 13 13 13 14 14 14 22 22 22 23 24 25 25 25 28 24 6 16 16 4 17 17 5 7 7 8 23 23 18 23 23 10 15 15 9 22 22 10 11 11 9 19 19 12 13 13 14 20 20 21 22 22 8 14 14 6 25 26 27 27 27 146.1256 118.84 121.2606 119.8994 119.4846 120.9379 119.5774 117.286 123.4464 119.2676 119.8496 122.6385 117.5114 121.021 123.1044 115.8745 120.8331 118.5701 120.5968 119.4793 117.9796 122.5386 119.1889 118.0583 122.7523 121.3766 120.4403 118.1824 119.8617 118.9247 121.2131 119.4892 121.2472 119.2628 121.0862 123.3636 115.5494 119.0989 123.2736 117.6236 118.6427 90.4818 114.2175 124.188 121.5941 44.8916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 24 25 28 2 -1 175.951 -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 24 24 22 6 6 16 16 3 3 16 16 2 2 17 17 3 3 7 7 3 3 5 5 4 4 23 23 4 8 2 18 4 4 15 15 5 5 22 22 5 5 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 20 20 13 13 21 21 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 24 24 22 22 24 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 23 23 23 23 10 10 10 10 9 9 9 9 22 22 22 22 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 22 22 22 22 25 25 8 14 25 4 17 4 17 18 23 18 23 5 7 5 7 8 23 8 23 10 15 10 15 9 22 9 22 6 6 5 5 9 19 9 19 10 11 10 11 1 14 1 14 7 19 7 19 12 13 12 13 14 20 14 20 21 22 21 22 1 8 1 8 26 27 110.3249 -70.4065 151.2727 0.311 -179.814 -179.7355 0.1395 -179.9319 -0.0332 0.1139 -179.9874 -0.0766 179.9225 -179.9533 0.0457 179.2456 -0.4592 -0.7535 179.5417 -179.7602 0.2373 0.2389 -179.7636 0.7289 -178.7184 -179.5514 1.0013 0.7377 -178.9737 -0.4865 179.4171 0.3075 -179.9916 -179.69 0.011 -0.1927 -179.9459 179.2283 -0.5249 -0.8059 179.8843 179.7649 0.455 -0.329 179.9635 179.4121 -0.2954 179.9855 0.2282 0.2417 -179.5157 0.1049 179.7865 -179.649 0.0326 179.4668 -0.1827 -0.2212 -179.8707 -179.3744 -0.0957 0.9583 -179.763 -1.0107 178.7645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 2 3 4 5 6 7 8 9 10 11 13 14 25 22 23 24 26 27 12 15 16 17 18 19 20 21 6-31G* 1 28 SDD 1 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 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 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 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 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 55 9 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 4.0797507 2.4174064 84.54773062 16.65417395 0.00000000 0.00000000 P - G 2 2 5.5140802 2.1603168 157.04905939 26.42330704 0.00000000 0.00000000 D - G 2 2 1.8074100 0.8581822 13.17275381 3.34283398 0.00000000 0.00000000 F - G 2 3.1232691 -28.88430917 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 28 28 28 1.00e+00 60 F Grimme-D3 -0.0288461557 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 0 0 0 0 428.60214999999994 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5.578553 6.551254 6.065507 7.079876 5.526114 4.327286 7.486226 6.164546 7.025471 4.160310 7.495385 6.226641 4.215729 3.631637 3.643887 2.224302 1.338780 0.000000 3.698163 6.504247 7.404880 7.261221 6.114019 5.255913 8.429594 6.352283 7.664316 8.598367 8.198617 9.244633 7.575181 6.265353 9.318199 6.906661 8.390982 4.647931 9.597337 8.221865 5.947625 5.558041 5.034369 2.264504 1.255799 2.264693 0.000000 5.138220 7.372855 7.985567 7.786135 6.888083 6.457573 8.701934 7.016765 8.029802 8.808911 8.478682 9.367249 8.005195 6.999535 9.476476 7.784083 8.809209 6.172786 9.660304 8.578640 6.839116 6.457665 6.198490 4.719061 3.413853 3.011836 2.994025 0.000000 0.3387454 0.1034820 0.0975803 -10.23052 -10.22764 -10.22486 -10.22068 -10.21810 -10.20615 -10.20413 -10.20222 -10.19907 -10.19565 -10.19505 -10.19342 -10.19208 -4.43816 -2.73676 -2.73287 -2.72818 -1.03033 -0.97933 -0.96259 -0.93726 -0.87022 -0.85101 -0.84699 -0.80936 -0.80247 -0.74979 -0.74672 -0.65900 -0.64719 -0.63543 -0.60449 -0.55684 -0.53754 -0.51490 -0.50787 -0.50590 -0.49960 -0.48784 -0.48485 -0.46703 -0.44008 -0.43189 -0.42476 -0.42273 -0.41784 -0.40958 -0.40279 -0.39000 -0.37316 -0.36528 -0.35720 -0.35452 -0.34739 -0.34249 -0.32144 -0.30169 -0.29865 -0.27965 -0.24642 -0.24407 -0.23458 -0.21616 -0.21222 -0.20502 -0.19279 -0.18608 -0.17895 -0.17416 -0.16287 -0.12420 -0.05662 -0.05348 -0.02530 -0.00869 0.00720 0.01129 0.01506 0.01857 0.02932 0.04956 0.05714 0.06392 0.07158 0.08292 0.10003 0.11059 0.12280 0.13078 0.13425 0.15843 0.16146 0.16324 0.18905 0.19135 0.19937 0.20883 0.21693 0.23490 0.24159 0.25711 0.25796 0.27048 0.28606 0.28927 0.29265 0.29911 0.30252 0.30829 0.31747 0.32393 0.33174 0.33758 0.36164 0.36578 0.37968 0.38274 0.39914 0.41575 0.45108 0.46161 0.48354 0.50770 0.51339 0.51616 0.52461 0.53206 0.53584 0.54428 0.55481 0.55925 0.57140 0.57776 0.58188 0.58956 0.59023 0.59762 0.60406 0.61614 0.62067 0.62282 0.63192 0.64024 0.64754 0.65850 0.66948 0.67357 0.69130 0.69778 0.70577 0.74030 0.75023 0.75358 0.77226 0.81268 0.82125 0.82845 0.83380 0.83867 0.84856 0.85052 0.85581 0.86879 0.88777 0.89941 0.92242 0.93134 0.94514 0.95121 0.95522 0.96727 0.98365 0.99598 1.00329 1.02574 1.02694 1.05048 1.06661 1.08631 1.10667 1.10941 1.11367 1.12522 1.13328 1.14910 1.16474 1.16864 1.17432 1.18964 1.20988 1.22274 1.23120 1.24480 1.24930 1.26082 1.27164 1.27653 1.29627 1.30452 1.34702 1.36878 1.37544 1.39296 1.41347 1.43187 1.44402 1.45188 1.46124 1.46770 1.47795 1.48868 1.49449 1.49878 1.50586 1.52385 1.53328 1.53933 1.56073 1.60026 1.62738 1.64123 1.67642 1.72066 1.75060 1.76392 1.78699 1.79712 1.80502 1.81588 1.83836 1.85223 1.85809 1.87087 1.89590 1.90622 1.91734 1.92196 1.93254 1.93903 1.94548 1.95786 1.96822 1.97327 1.98501 1.99320 2.00285 2.01826 2.03264 2.04846 2.06543 2.08626 2.10436 2.13701 2.15818 2.19018 2.19330 2.20715 2.21032 2.22548 2.24679 2.25541 2.27898 2.28955 2.29816 2.30318 2.30842 2.32591 2.34175 2.34900 2.38181 2.40232 2.41719 2.48283 2.53888 2.57545 2.61802 2.62062 2.64239 2.64430 2.66160 2.66497 2.67749 2.70633 2.72238 2.72862 2.75043 2.77908 2.78657 2.81091 2.82538 2.83933 2.86159 2.86942 2.88786 2.91889 2.93834 2.95096 3.00680 3.04335 3.06199 3.11206 3.16311 3.18889 3.26325 3.35804 3.43337 3.51132 3.63968 19.66546 20.21900 20.27037 20.53629 57.56092 57.62538 57.78508 78.50026 -10.9320 5.0841 8.4873 14.7442 -126.1302 -105.2688 -42.6580 7.9610 -1.1563 16.5433 -34.7778 -13.9165 48.6943 7.9610 -1.1563 16.5433 299.8347 -163.8471 309.6369 115.8631 -62.1095 -165.1731 163.9244 103.7248 -78.0095 47.5417 -4224.1761 -2143.5789 -1304.5466 107.0422 -937.6622 49.2857 -80.2795 -792.8318 898.6562 -1037.6222 -1654.8045 -946.1092 -39.5703 -264.3765 89.4330 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 0 428.60214999999994 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(2,3,4);;/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;1.3,2-1,3.1,4-1;;/rA:28nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2OCO3OCs3/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s5s6;s1;s24;s1s25;s25;s25s26s27;/rC:.056,.7307,.73;-3.0278,-2.7921,.5823;-3.9892,-2.2208,-.2337;-3.7979,-.9099,-.7193;-2.6054,-.239,-.3326;-1.8832,-2.0416,.9114;-4.7369,-.2369,-1.5706;-2.3464,1.0953,-.81;-3.2955,1.7328,-1.6514;-4.4958,1.0294,-2.0131;-3.011,3.0383,-2.1022;-3.7169,3.5536,-2.7477;-1.8238,3.6385,-1.7123;-.9372,2.939,-.8861;-5.6466,-.759,-1.8561;-3.1434,-3.8001,.9686;-4.8877,-2.7685,-.5069;-1.1054,-2.4559,1.5487;-5.2116,1.5332,-2.6577;-1.5653,4.6405,-2.0399;.0026,3.3803,-.5724;-1.1726,1.6959,-.435;-1.6772,-.8059,.4755;1.8444,-.2088,.8791;1.9144,.102,2.1463;.8795,.8176,2.5927;2.86,-.2337,2.9054;1.7851,.9932,5.3964;/R:/0/N:2,13,3,11,7,10,6,14,4,9,5,8,25,28,1,23,22,27,24,26/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,20.3 0.000000 4.684206 0.000000 5.099342 1.384409 0.000000 4.432259 2.414618 1.410995 0.000000 3.025370 2.744831 2.419086 1.421844 0.000000 3.388065 1.407695 2.403807 2.757923 2.306204 0.000000 5.403865 3.753046 2.506412 1.435007 2.464935 4.190557 0.000000 2.876823 4.185083 3.745286 2.477069 1.440580 3.608000 2.840464 0.000000 4.231813 5.053344 4.256978 2.846908 2.470485 4.775824 2.442171 1.419597 0.000000 5.322921 4.847248 3.739903 2.433473 2.829570 4.980922 1.362956 2.464149 1.437485 0.000000 4.770092 6.418830 5.666245 4.256738 3.746563 6.013267 3.740164 2.426322 1.410162 2.499653 0.000000 5.856557 7.199486 6.303800 4.903413 4.631618 6.932383 4.098073 3.417115 2.166763 2.741848 1.086525 0.000000 4.237249 6.933096 6.419193 5.056743 4.189184 6.257048 4.850300 2.748658 2.408570 3.746647 1.386253 2.159475 0.000000 2.911201 6.274718 6.030149 4.798409 3.631602 5.378827 4.999259 2.321754 2.757141 4.192844 2.406105 3.401504 1.399264 0.000000 6.436402 4.115584 2.741582 2.175476 3.440951 4.844305 1.086981 3.927377 3.431997 2.132447 4.628866 4.807994 5.828566 6.065785 0.000000 5.551674 1.085601 2.157531 3.410394 3.829363 2.164180 4.656471 5.269088 6.123748 5.834696 7.497416 8.259333 8.016293 7.329518 4.846979 0.000000 6.181822 2.155530 1.087232 2.165045 3.411417 3.401018 2.750119 4.634590 4.909897 4.104482 6.307668 6.808918 7.203504 6.951652 2.536663 2.506722 0.000000 3.489051 2.177704 3.398262 3.844977 3.271738 1.087573 5.276542 4.440095 5.708110 6.027358 6.866391 7.835420 6.949251 5.921260 5.924090 2.509342 4.316127 0.000000 6.314154 5.828829 4.632756 3.424069 3.916449 6.049421 2.130833 3.437337 2.173447 1.087006 2.723319 2.514765 4.099154 4.835771 2.466945 6.772817 4.820344 7.104045 0.000000 5.058474 8.016175 7.497643 6.126588 5.273147 7.311747 5.836867 3.832925 3.405762 4.650649 2.158922 2.512369 1.085439 2.149642 6.770908 9.098627 8.263314 7.965478 4.830362 0.000000 2.952954 6.972498 6.886290 5.733330 4.467506 5.929173 6.045165 3.285628 3.841328 5.276165 3.396913 4.312419 2.168335 1.084651 7.120040 7.989385 7.856695 6.307815 5.911662 2.489946 0.000000 1.948981 4.961757 4.828436 3.709865 2.409821 4.035661 4.210694 1.370785 2.446967 3.738769 2.821615 3.908134 2.414384 1.343170 5.297419 6.004995 5.808467 4.601865 4.613046 3.376486 2.058455 0.000000 2.330202 2.404306 2.801787 2.436360 1.355003 1.326443 3.724536 2.390533 3.686113 4.184030 4.816800 5.792648 4.955838 4.052813 4.603777 3.370197 3.889016 2.049725 5.270669 6.000233 4.630771 2.709700 0.000000 2.025574 5.522684 6.270325 5.906128 4.611975 4.153958 7.022530 4.702780 6.049105 7.077886 6.557971 7.631389 5.913765 4.556506 7.993717 6.146874 7.334501 3.768202 8.082724 6.607738 4.287295 3.802222 3.594604 0.000000 2.419629 5.936912 6.775799 6.470411 5.166258 4.532301 7.626961 5.280191 6.650200 7.697522 7.136659 8.220553 6.431954 5.037451 8.598219 6.495736 7.845245 4.002396 8.712430 7.087382 4.668416 4.328201 4.063913 1.306577 0.000000 2.038411 5.686646 6.397136 5.985935 4.671000 4.316716 7.070293 4.696944 6.023316 7.081818 6.489219 7.558646 5.813628 4.461253 8.054000 6.335924 7.465094 3.968051 8.073385 6.484807 4.165869 3.761572 3.695212 2.218260 1.335079 0.000000 3.677547 6.827019 7.791873 7.610761 6.352616 5.453686 8.817482 6.532715 7.907052 8.938412 8.381589 9.463487 7.632485 6.233790 9.762694 7.246484 8.837200 4.743780 9.960933 8.233887 5.772433 5.580622 5.178610 2.266634 1.258184 2.263963 0.000000 4.983338 7.788955 8.681558 8.496695 7.322333 6.540809 9.622331 7.456430 8.719562 9.713500 9.133149 10.156506 8.399697 7.118052 10.530857 8.177499 9.670856 5.920876 10.682373 8.934544 6.670975 6.576242 6.280085 4.674840 3.372592 2.951579 2.977655 0.000000 0.4123143 0.0946713 0.0859897 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 28 MxSgA2= 28. 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. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 28 MxSgA2= 28. 1 -4.30097802e+00 2.00024317e+00 3.33916919e+00 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 6 6 6 6 6 6 6 6 6 6 1 6 6 1 1 1 1 1 1 1 7 7 8 6 8 8 55 0.000404746 0.000427191 0.005413518 0.000314733 -0.000521926 0.000701744 -0.000362099 0.000629251 -0.000171400 -0.001206913 -0.000367761 0.000412640 0.000070391 0.001960151 -0.000101379 0.000098437 -0.000500051 0.000656567 0.000068538 0.000399258 -0.000200570 -0.001036938 -0.000489228 -0.000099896 0.000301185 0.000317226 -0.000279890 0.000089250 -0.000262791 0.000044783 -0.001218376 -0.000192285 -0.000325749 -0.000002759 -0.000054760 -0.000023797 0.001274281 -0.000296131 0.000633334 -0.000458962 0.001687324 -0.000773245 -0.000215135 -0.000135940 -0.000489915 0.000113300 -0.000182635 -0.000093052 -0.000075764 -0.000473198 -0.000658220 0.000200773 -0.000052942 -0.000140103 -0.000016647 -0.000020585 0.000013749 0.000020201 -0.000005139 -0.000050218 0.000022083 -0.000044894 -0.000057501 0.001901369 -0.001992539 0.000641101 0.000350623 0.000428507 0.000751040 0.001991100 -0.002220458 -0.004276049 -0.010797263 0.009084825 0.001639426 0.004944773 -0.004947630 -0.002860897 0.003039834 -0.001641672 0.001801584 0.000185241 -0.000531168 -0.002107608 0.010797263 0.002077827 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1053.08681318278 -1053.08682056021 -0.000007377424 -1053.08682042945 0.000000130756 -1053.08682064726 -0.000000217812 -1053.08682067903 -0.000000031767 -1053.08682068591 -0.000000006878 -1053.08682068613 -0.000000000222 -1053.08682068618 -0.000000000047 -1053.08682068621 -0.000000000032 -1053.08682069 9 9.654349109341e+02 -5.801691519844e+03 2.122621462982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 376338 IEndB= 376338 NGot= 402653184 MDV= 402410793 LenX= 402410793 LenY= 402293388 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) PT16220.500S Tue Nov 25 16:39:08 2025 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 Cu C C C C C C C C C C H C C H H H H H H H N N O C O O Cs 0.072690 -0.160465 -0.168520 0.153235 0.184309 0.018113 -0.197158 0.238129 0.154620 -0.202943 -0.183062 0.158589 -0.154765 0.037303 0.151650 0.158458 0.159594 0.186736 0.152230 0.160806 0.193468 -0.485235 -0.393518 -0.549664 0.708544 -0.642106 -0.641057 0.890016 0.00000 -10.23326 -10.22468 -10.22313 -10.21858 -10.21794 -10.20447 -10.20329 -10.20103 -10.19702 -10.19440 -10.19380 -10.19170 -10.19126 -4.43786 -2.73632 -2.73361 -2.72705 -1.02969 -0.98331 -0.96079 -0.93515 -0.87171 -0.85374 -0.84945 -0.80766 -0.80103 -0.74808 -0.74530 -0.65796 -0.64532 -0.63412 -0.60296 -0.55520 -0.53620 -0.51336 -0.50724 -0.50523 -0.49947 -0.48649 -0.48343 -0.46525 -0.43854 -0.42938 -0.42625 -0.42223 -0.41776 -0.40833 -0.40203 -0.38795 -0.37155 -0.36870 -0.35851 -0.35502 -0.35093 -0.34091 -0.32145 -0.30020 -0.29708 -0.28366 -0.24917 -0.24479 -0.23382 -0.21964 -0.21214 -0.20795 -0.19070 -0.18727 -0.18151 -0.17487 -0.15857 -0.12739 -0.05502 -0.05261 -0.02498 -0.00710 0.00719 0.01115 0.01561 0.02021 0.02847 0.05033 0.05986 0.06498 0.07157 0.08511 0.09350 0.11535 0.12393 0.13189 0.13468 0.15864 0.16105 0.16362 0.18988 0.19347 0.19994 0.21044 0.21872 0.23423 0.24245 0.25704 0.26132 0.26565 0.28699 0.28986 0.29348 0.29634 0.30342 0.30912 0.31469 0.33009 0.33505 0.34512 0.35947 0.36381 0.38230 0.38723 0.39707 0.42248 0.45208 0.46299 0.48401 0.51226 0.51295 0.51560 0.52237 0.53285 0.53640 0.54465 0.55558 0.56031 0.57329 0.57717 0.58167 0.59130 0.59365 0.59969 0.60426 0.61655 0.62226 0.62631 0.63449 0.63871 0.64660 0.66247 0.66739 0.67901 0.68557 0.69926 0.70042 0.74266 0.74799 0.75800 0.78629 0.81457 0.82296 0.82814 0.83676 0.84070 0.85007 0.85295 0.86175 0.87703 0.88669 0.90143 0.92255 0.94059 0.95034 0.95677 0.95988 0.97597 0.98889 0.99208 1.00331 1.01662 1.02399 1.05361 1.06791 1.09444 1.10699 1.11041 1.12040 1.12583 1.13502 1.14697 1.16208 1.16833 1.18332 1.19271 1.21306 1.21810 1.23910 1.24156 1.25366 1.26423 1.27808 1.27959 1.29028 1.30798 1.35000 1.37259 1.37696 1.39449 1.41340 1.44105 1.44384 1.44679 1.46228 1.47080 1.48435 1.49163 1.49565 1.49995 1.50933 1.52624 1.53820 1.55199 1.56105 1.60731 1.61275 1.64168 1.67113 1.72323 1.75049 1.76578 1.79424 1.79881 1.80670 1.81764 1.83680 1.83987 1.85756 1.88322 1.88924 1.91530 1.91612 1.92669 1.93444 1.94485 1.95153 1.95972 1.97270 1.98085 1.98148 2.00263 2.00837 2.01883 2.03634 2.05288 2.07907 2.10328 2.13097 2.14141 2.16039 2.19218 2.19971 2.20802 2.21152 2.22607 2.25152 2.25499 2.28229 2.28634 2.30344 2.30386 2.31599 2.32000 2.33112 2.34872 2.38090 2.40447 2.42932 2.43294 2.50371 2.57699 2.61772 2.62193 2.64013 2.64215 2.65151 2.66321 2.68172 2.70349 2.72186 2.72633 2.74607 2.77842 2.79068 2.81246 2.82810 2.83886 2.86282 2.86864 2.88495 2.91865 2.93586 2.95887 3.00859 3.03547 3.06198 3.11376 3.16237 3.18447 3.27716 3.36764 3.43588 3.51289 3.63406 19.66922 20.22101 20.27748 20.54706 57.55228 57.62530 57.79520 78.50420 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 Cu C C C C C C C C C C H C C H H H H H H H N N O C O O Cs 0.089919 -0.160963 -0.170556 0.154295 0.187575 0.019227 -0.197233 0.235553 0.155299 -0.202550 -0.184490 0.157824 -0.156005 0.034858 0.151808 0.157814 0.159661 0.183157 0.151920 0.159544 0.190607 -0.490688 -0.404153 -0.554195 0.717818 -0.640260 -0.642569 0.896783 0.00000 -2.98521663e+00 1.61723065e+00 3.63957293e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5877 4.1106 9.2509 12.6510 -123.5443 -107.9759 -36.0891 13.6983 25.5964 10.9186 -34.3412 -18.7728 53.1140 13.6983 25.5964 10.9186 270.6603 -159.6646 302.7314 104.5928 -56.9332 -133.7765 279.5415 66.2140 -92.9205 67.3026 -4987.6701 -2087.7401 -1243.2846 138.3000 -1186.0957 21.1807 -25.0520 -344.5725 728.5537 -1121.2666 -1361.9567 -996.2052 65.4439 -367.2037 175.4502 0 -1053.0868207 5.951E-9 9.234E-6 -25.5318286,-13.9570954,39.488924,10.1843294,19.0302727,8.1176922 C01 [X(C13H8Cs1Cu1N2O3)] -2.9852166 1.6172306 3.6395729 0.000001153 -0.000003105 0.000006043 0.000001465 -0.000003881 -0.000005521 0.000002429 0.000000592 -0.000007558 -0.000000118 -0.000000790 -0.000007745 0.000007407 -0.000001632 0.000010683 0.000001463 0.000001010 -0.000008116 0.000002423 -0.000000793 -0.000003907 0.000004863 0.000012048 -0.000003050 0.000000365 0.000001846 -0.000000803 0.000002209 0.000001185 -0.000002173 0.000003003 0.000003432 0.000004405 0.000001626 0.000003968 0.000003673 -0.000002516 0.000000632 0.000003312 0.000011292 0.000004859 0.000016676 0.000004690 0.000000491 -0.000008566 0.000000481 -0.000002139 -0.000008969 0.000002504 -0.000001339 -0.000008572 -0.000000846 -0.000002971 -0.000003346 0.000002227 0.000003396 -0.000001727 -0.000001368 0.000005400 0.000011056 0.000000239 -0.000000428 0.000003513 -0.000016162 -0.000014420 -0.000009037 -0.000006678 -0.000000525 0.000000746 -0.000009316 0.000006587 0.000019293 -0.000019177 0.000008689 -0.000033024 -0.000010974 0.000002089 -0.000008564 0.000017258 -0.000009498 0.000045265 0.000000058 -0.000014704 -0.000003988 428.60214999999994 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(2,3,4);;/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;1.3,2-1,3.1,4-1;;/rA:28nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2OCO3OCs3/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s5s6;s1;s24;s1s25;s25;s25s26s27;/rC:.056,.7307,.73;-3.0278,-2.7921,.5823;-3.9892,-2.2208,-.2337;-3.7979,-.9099,-.7193;-2.6054,-.239,-.3326;-1.8832,-2.0416,.9114;-4.7369,-.2369,-1.5706;-2.3464,1.0953,-.81;-3.2955,1.7328,-1.6514;-4.4958,1.0294,-2.0131;-3.011,3.0383,-2.1022;-3.7169,3.5536,-2.7477;-1.8238,3.6385,-1.7123;-.9372,2.939,-.8861;-5.6466,-.759,-1.8561;-3.1434,-3.8001,.9686;-4.8877,-2.7685,-.5069;-1.1054,-2.4559,1.5487;-5.2116,1.5332,-2.6577;-1.5653,4.6405,-2.0399;.0026,3.3803,-.5724;-1.1726,1.6959,-.435;-1.6772,-.8059,.4755;1.8444,-.2088,.8791;1.9144,.102,2.1463;.8795,.8176,2.5927;2.86,-.2337,2.9054;1.7851,.9932,5.3964;/R:/0/N:2,13,3,11,7,10,6,14,4,9,5,8,25,28,1,23,22,27,24,26/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,20.3 Gaussian 09 GINC-G4NODEC8 ROOT 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 0 428.60214999999994 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(2,3,4);;/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;1.3,2-1,3.1,4-1;;/rA:28nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2OCO3OCs3/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s5s6;s1;s24;s1s25;s25;s25s26s27;/rC:.056,.7307,.73;-3.0278,-2.7921,.5823;-3.9892,-2.2208,-.2337;-3.7979,-.9099,-.7193;-2.6054,-.239,-.3326;-1.8832,-2.0416,.9114;-4.7369,-.2369,-1.5706;-2.3464,1.0953,-.81;-3.2955,1.7328,-1.6514;-4.4958,1.0294,-2.0131;-3.011,3.0383,-2.1022;-3.7169,3.5536,-2.7477;-1.8238,3.6385,-1.7123;-.9372,2.939,-.8861;-5.6466,-.759,-1.8561;-3.1434,-3.8001,.9686;-4.8877,-2.7685,-.5069;-1.1054,-2.4559,1.5487;-5.2116,1.5332,-2.6577;-1.5653,4.6405,-2.0399;.0026,3.3803,-.5724;-1.1726,1.6959,-.435;-1.6772,-.8059,.4755;1.8444,-.2088,.8791;1.9144,.102,2.1463;.8795,.8176,2.5927;2.86,-.2337,2.9054;1.7851,.9932,5.3964;/R:/0/N:2,13,3,11,7,10,6,14,4,9,5,8,25,28,1,23,22,27,24,26/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,20.3 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 25 26 27 28 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 16 12 16 16 133 62.9295992 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 15.9949146 12.0000000 15.9949146 15.9949146 132.9054290 3 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 0 0 0 0 0 -17.6900000 -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 -5.6000000 -3.6000000 -5.6000000 -5.6000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3480068.1.iqtc08.q/Gau-27345.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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 24 25 25 25 26 27 22 24 3 6 16 4 17 5 7 8 23 18 23 10 15 9 22 10 11 19 12 13 14 20 21 22 25 26 27 28 28 28 1.949 2.0256 1.3844 1.4077 1.0856 1.411 1.0872 1.4218 1.435 1.4406 1.355 1.0876 1.3264 1.363 1.087 1.4196 1.3708 1.4375 1.4102 1.087 1.0865 1.3863 1.3993 1.0854 1.0847 1.3432 1.3066 1.3351 1.2582 3.3726 2.9516 2.9777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 3 3 6 2 2 4 3 3 5 4 4 8 2 2 18 4 4 10 5 5 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 21 1 1 8 5 1 24 24 26 26 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 11 11 11 13 13 13 14 14 14 22 22 22 23 24 25 25 25 28 24 6 16 16 4 17 17 5 7 7 8 23 23 18 23 23 10 15 15 9 22 22 10 11 11 9 19 19 12 13 13 14 20 20 21 22 22 8 14 14 6 25 26 27 27 27 146.1256 118.84 121.2606 119.8994 119.4846 120.9379 119.5774 117.286 123.4464 119.2676 119.8496 122.6385 117.5114 121.021 123.1044 115.8745 120.8331 118.5701 120.5968 119.4793 117.9796 122.5386 119.1889 118.0583 122.7523 121.3766 120.4403 118.1824 119.8617 118.9247 121.2131 119.4892 121.2472 119.2628 121.0862 123.3636 115.5494 119.0989 123.2736 117.6236 118.6427 90.4818 114.2175 124.188 121.5941 44.8916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 24 24 25 25 28 28 2 2 -1 -2 175.951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.0234 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 24 24 22 6 6 16 16 3 3 16 16 2 2 17 17 3 3 7 7 3 3 5 5 4 4 23 23 4 8 2 18 4 4 15 15 5 5 22 22 5 5 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 20 20 13 13 21 21 1 1 27 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 24 24 26 22 22 24 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 23 23 23 23 10 10 10 10 9 9 9 9 22 22 22 22 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 22 22 22 22 25 25 28 8 14 25 4 17 4 17 18 23 18 23 5 7 5 7 8 23 8 23 10 15 10 15 9 22 9 22 6 6 5 5 9 19 9 19 10 11 10 11 1 14 1 14 7 19 7 19 12 13 12 13 14 20 14 20 21 22 21 22 1 8 1 8 26 27 25 110.3249 -70.4065 151.2727 0.311 -179.814 -179.7355 0.1395 -179.9319 -0.0332 0.1139 -179.9874 -0.0766 179.9225 -179.9533 0.0457 179.2456 -0.4592 -0.7535 179.5417 -179.7602 0.2373 0.2389 -179.7636 0.7289 -178.7184 -179.5514 1.0013 0.7377 -178.9737 -0.4865 179.4171 0.3075 -179.9916 -179.69 0.011 -0.1927 -179.9459 179.2283 -0.5249 -0.8059 179.8843 179.7649 0.455 -0.329 179.9635 179.4121 -0.2954 179.9855 0.2282 0.2417 -179.5157 0.1049 179.7865 -179.649 0.0326 179.4668 -0.1827 -0.2212 -179.8707 -179.3744 -0.0957 0.9583 -179.763 -1.0107 178.7645 -0.5812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00288 0.00825 0.00922 0.01119 0.01288 0.01395 0.01515 0.01616 0.01648 0.01787 0.01840 0.02026 0.02113 0.02146 0.02208 0.02304 0.02439 0.02489 0.02543 0.02670 0.02779 0.02840 0.02878 0.03022 0.03208 0.03706 0.06274 0.07611 0.08877 0.11075 0.11139 0.11746 0.12158 0.12439 0.12653 0.13033 0.13220 0.13592 0.16417 0.18343 0.18794 0.19662 0.19863 0.20016 0.20241 0.20559 0.21345 0.22033 0.22270 0.25484 0.26355 0.27832 0.29650 0.34938 0.35756 0.36019 0.36118 0.36168 0.36332 0.36462 0.36561 0.36697 0.38028 0.38667 0.39105 0.42445 0.43374 0.44082 0.45191 0.47709 0.48407 0.50956 0.51420 0.52903 0.54963 0.58768 0.68545 1.11364 Angle between quadratic step and forces= 65.01 degrees. 1 2 0.00044684 0.00000015 0.00000009 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 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 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 3.68304 3.82778 2.61615 2.66016 2.05149 2.66639 2.05457 2.68690 2.71177 2.72230 2.56059 2.05521 2.50661 2.57561 2.05410 2.68265 2.59041 2.71645 2.66482 2.05414 2.05324 2.61964 2.64422 2.05118 2.04969 2.53822 2.46907 2.52293 2.37762 6.37328 5.57768 5.62695 2.55037 2.07415 2.11640 2.09264 2.08540 2.11076 2.08702 2.04703 2.15455 2.08161 2.09177 2.14045 2.05096 2.11221 2.14858 2.02239 2.10894 2.06944 2.10481 2.08531 2.05913 2.13870 2.08024 2.06051 2.14243 2.11842 2.10208 2.06267 2.09198 2.07563 2.11557 2.08548 2.11616 2.08153 2.11335 2.15310 2.01672 2.07867 2.15153 2.05292 2.07071 1.57921 1.99347 2.16749 2.12222 0.78351 3.07092 3.21181 1.92553 -1.22882 2.64021 0.00543 -3.13835 -3.13698 0.00244 -3.14040 -0.00058 0.00199 -3.14137 -0.00134 3.14024 -3.14078 0.00080 3.12843 -0.00801 -0.01315 3.13359 -3.13741 0.00414 0.00417 -3.13747 0.01272 -3.11923 -3.13376 0.01748 0.01288 -3.12368 -0.00849 3.13142 0.00537 -3.14145 -3.13618 0.00019 -0.00336 -3.14065 3.12812 -0.00916 -0.01406 3.13957 3.13749 0.00794 -0.00574 3.14096 3.13133 -0.00516 3.14134 0.00398 0.00422 -3.13314 0.00183 3.13787 -3.13547 0.00057 3.13229 -0.00319 -0.00386 -3.13934 -3.13067 -0.00167 0.01672 -3.13746 -0.01764 3.12003 -0.01014 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00001 -0.00002 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 0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 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 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0.00011 -0.00017 -0.00024 -0.00020 3.68299 3.82757 2.61616 2.66016 2.05149 2.66639 2.05457 2.68690 2.71177 2.72232 2.56058 2.05522 2.50661 2.57562 2.05410 2.68264 2.59036 2.71645 2.66482 2.05415 2.05324 2.61964 2.64423 2.05118 2.04969 2.53822 2.46904 2.52291 2.37770 6.37278 5.57819 5.62560 2.55080 2.07415 2.11639 2.09264 2.08540 2.11076 2.08703 2.04702 2.15455 2.08161 2.09174 2.14045 2.05098 2.11221 2.14858 2.02240 2.10895 2.06943 2.10480 2.08534 2.05910 2.13871 2.08023 2.06049 2.14247 2.11842 2.10208 2.06267 2.09198 2.07564 2.11556 2.08549 2.11616 2.08153 2.11338 2.15306 2.01674 2.07874 2.15141 2.05296 2.07070 1.57927 1.99348 2.16748 2.12222 0.78358 3.07083 3.21125 1.92596 -1.22894 2.63969 0.00545 -3.13830 -3.13699 0.00244 -3.14045 -0.00059 0.00197 -3.14135 -0.00133 3.14030 -3.14079 0.00084 3.12833 -0.00807 -0.01330 3.13348 -3.13752 0.00405 0.00411 -3.13750 0.01301 -3.11892 -3.13352 0.01774 0.01295 -3.12357 -0.00853 3.13142 0.00550 -3.14135 -3.13608 0.00026 -0.00358 -3.14085 3.12789 -0.00938 -0.01446 3.13970 3.13712 0.00808 -0.00573 3.14100 3.13133 -0.00513 3.14144 0.00410 0.00433 -3.13301 0.00189 3.13793 -3.13539 0.00064 3.13207 -0.00334 -0.00408 -3.13948 -3.13009 -0.00163 0.01737 -3.13734 -0.01780 3.11979 -0.01034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.001915 0.000447 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.232201e-08 Grimme-D3 -0.0285896089 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 4.684206 0.000000 5.099342 1.384409 0.000000 4.432259 2.414618 1.410995 0.000000 3.025370 2.744831 2.419086 1.421844 0.000000 3.388065 1.407695 2.403807 2.757923 2.306204 0.000000 5.403865 3.753046 2.506412 1.435007 2.464935 4.190557 0.000000 2.876823 4.185083 3.745286 2.477069 1.440580 3.608000 2.840464 0.000000 4.231813 5.053344 4.256978 2.846908 2.470485 4.775824 2.442171 1.419597 0.000000 5.322921 4.847248 3.739903 2.433473 2.829570 4.980922 1.362956 2.464149 1.437485 0.000000 4.770092 6.418830 5.666245 4.256738 3.746563 6.013267 3.740164 2.426322 1.410162 2.499653 0.000000 5.856557 7.199486 6.303800 4.903413 4.631618 6.932383 4.098073 3.417115 2.166763 2.741848 1.086525 0.000000 4.237249 6.933096 6.419193 5.056743 4.189184 6.257048 4.850300 2.748658 2.408570 3.746647 1.386253 2.159475 0.000000 2.911201 6.274718 6.030149 4.798409 3.631602 5.378827 4.999259 2.321754 2.757141 4.192844 2.406105 3.401504 1.399264 0.000000 6.436402 4.115584 2.741582 2.175476 3.440951 4.844305 1.086981 3.927377 3.431997 2.132447 4.628866 4.807994 5.828566 6.065785 0.000000 5.551674 1.085601 2.157531 3.410394 3.829363 2.164180 4.656471 5.269088 6.123748 5.834696 7.497416 8.259333 8.016293 7.329518 4.846979 0.000000 6.181822 2.155530 1.087232 2.165045 3.411417 3.401018 2.750119 4.634590 4.909897 4.104482 6.307668 6.808918 7.203504 6.951652 2.536663 2.506722 0.000000 3.489051 2.177704 3.398262 3.844977 3.271738 1.087573 5.276542 4.440095 5.708110 6.027358 6.866391 7.835420 6.949251 5.921260 5.924090 2.509342 4.316127 0.000000 6.314154 5.828829 4.632756 3.424069 3.916449 6.049421 2.130833 3.437337 2.173447 1.087006 2.723319 2.514765 4.099154 4.835771 2.466945 6.772817 4.820344 7.104045 0.000000 5.058474 8.016175 7.497643 6.126588 5.273147 7.311747 5.836867 3.832925 3.405762 4.650649 2.158922 2.512369 1.085439 2.149642 6.770908 9.098627 8.263314 7.965478 4.830362 0.000000 2.952954 6.972498 6.886290 5.733330 4.467506 5.929173 6.045165 3.285628 3.841328 5.276165 3.396913 4.312419 2.168335 1.084651 7.120040 7.989385 7.856695 6.307815 5.911662 2.489946 0.000000 1.948981 4.961757 4.828436 3.709865 2.409821 4.035661 4.210694 1.370785 2.446967 3.738769 2.821615 3.908134 2.414384 1.343170 5.297419 6.004995 5.808467 4.601865 4.613046 3.376486 2.058455 0.000000 2.330202 2.404306 2.801787 2.436360 1.355003 1.326443 3.724536 2.390533 3.686113 4.184030 4.816800 5.792648 4.955838 4.052813 4.603777 3.370197 3.889016 2.049725 5.270669 6.000233 4.630771 2.709700 0.000000 2.025574 5.522684 6.270325 5.906128 4.611975 4.153958 7.022530 4.702780 6.049105 7.077886 6.557971 7.631389 5.913765 4.556506 7.993717 6.146874 7.334501 3.768202 8.082724 6.607738 4.287295 3.802222 3.594604 0.000000 2.419629 5.936912 6.775799 6.470411 5.166258 4.532301 7.626961 5.280191 6.650200 7.697522 7.136659 8.220553 6.431954 5.037451 8.598219 6.495736 7.845245 4.002396 8.712430 7.087382 4.668416 4.328201 4.063913 1.306577 0.000000 2.038411 5.686646 6.397136 5.985935 4.671000 4.316716 7.070293 4.696944 6.023316 7.081818 6.489219 7.558646 5.813628 4.461253 8.054000 6.335924 7.465094 3.968051 8.073385 6.484807 4.165869 3.761572 3.695212 2.218260 1.335079 0.000000 3.677547 6.827019 7.791873 7.610761 6.352616 5.453686 8.817482 6.532715 7.907052 8.938412 8.381589 9.463487 7.632485 6.233790 9.762694 7.246484 8.837200 4.743780 9.960933 8.233887 5.772433 5.580622 5.178610 2.266634 1.258184 2.263963 0.000000 4.983338 7.788955 8.681558 8.496695 7.322333 6.540809 9.622331 7.456430 8.719562 9.713500 9.133149 10.156506 8.399697 7.118052 10.530857 8.177499 9.670856 5.920876 10.682373 8.934544 6.670975 6.576242 6.280085 4.674840 3.372592 2.951579 2.977655 0.000000 0.4123143 0.0946713 0.0859897 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. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1053.08682068622 -1053.08682069 1 9.654349108987e+02 -5.801691514775e+03 2.122621457949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 376338 IEndB= 376338 NGot= 402653184 MDV= 402410793 LenX= 402410793 LenY= 402293388 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652579 using IRadAn= 1. Defaulting to unpruned grid for atomic number 55. 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= 810000000 NMat= 87 IRICut= 217 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.14D-12 1.15D-08 XBig12= 8.02D+02 2.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.14D-12 1.15D-08 XBig12= 2.39D+02 2.66D+00. 84 vectors produced by pass 2 Test12= 2.14D-12 1.15D-08 XBig12= 1.13D+01 4.15D-01. 84 vectors produced by pass 3 Test12= 2.14D-12 1.15D-08 XBig12= 1.03D-01 4.27D-02. 84 vectors produced by pass 4 Test12= 2.14D-12 1.15D-08 XBig12= 2.93D-04 1.40D-03. 57 vectors produced by pass 5 Test12= 2.14D-12 1.15D-08 XBig12= 5.00D-07 9.32D-05. 5 vectors produced by pass 6 Test12= 2.14D-12 1.15D-08 XBig12= 8.30D-10 5.14D-06. 3 vectors produced by pass 7 Test12= 2.14D-12 1.15D-08 XBig12= 1.22D-12 2.01D-07. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.632 19.507 293.869 132.222 -80.770 224.128 461.681 2.229 427.559 191.119 -132.149 315.572 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT5429.700S Tue Nov 25 16:45:38 2025 -10.23326 -10.22468 -10.22313 -10.21858 -10.21794 -10.20447 -10.20329 -10.20103 -10.19702 -10.19440 -10.19380 -10.19170 -10.19126 -4.43786 -2.73632 -2.73361 -2.72705 -1.02969 -0.98331 -0.96079 -0.93515 -0.87171 -0.85374 -0.84945 -0.80766 -0.80103 -0.74808 -0.74530 -0.65796 -0.64532 -0.63412 -0.60296 -0.55520 -0.53620 -0.51336 -0.50724 -0.50523 -0.49947 -0.48649 -0.48343 -0.46525 -0.43854 -0.42938 -0.42625 -0.42223 -0.41776 -0.40833 -0.40203 -0.38795 -0.37155 -0.36870 -0.35851 -0.35502 -0.35093 -0.34091 -0.32145 -0.30020 -0.29708 -0.28366 -0.24917 -0.24479 -0.23382 -0.21964 -0.21214 -0.20795 -0.19070 -0.18727 -0.18151 -0.17487 -0.15857 -0.12739 -0.05502 -0.05261 -0.02498 -0.00710 0.00719 0.01115 0.01561 0.02021 0.02847 0.05033 0.05986 0.06498 0.07157 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1.48435 1.49163 1.49565 1.49995 1.50933 1.52624 1.53820 1.55199 1.56105 1.60731 1.61275 1.64168 1.67113 1.72323 1.75049 1.76578 1.79424 1.79881 1.80670 1.81764 1.83680 1.83987 1.85756 1.88322 1.88924 1.91530 1.91612 1.92669 1.93444 1.94485 1.95153 1.95972 1.97270 1.98085 1.98148 2.00263 2.00837 2.01883 2.03634 2.05288 2.07907 2.10328 2.13097 2.14141 2.16039 2.19218 2.19971 2.20802 2.21152 2.22607 2.25152 2.25499 2.28229 2.28634 2.30344 2.30386 2.31599 2.32000 2.33112 2.34872 2.38090 2.40447 2.42932 2.43294 2.50371 2.57699 2.61772 2.62193 2.64013 2.64215 2.65151 2.66321 2.68172 2.70349 2.72186 2.72633 2.74607 2.77842 2.79068 2.81246 2.82810 2.83886 2.86282 2.86864 2.88495 2.91865 2.93586 2.95887 3.00859 3.03547 3.06198 3.11376 3.16237 3.18447 3.27716 3.36764 3.43588 3.51289 3.63406 19.66922 20.22101 20.27748 20.54706 57.55228 57.62530 57.79520 78.50420 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 Cu C C C C C C C C C C H C C H H H H H H H N N O C O O Cs 0.089919 -0.160963 -0.170556 0.154295 0.187575 0.019227 -0.197233 0.235552 0.155299 -0.202550 -0.184489 0.157824 -0.156005 0.034858 0.151808 0.157814 0.159661 0.183157 0.151920 0.159544 0.190607 -0.490688 -0.404153 -0.554196 0.717818 -0.640259 -0.642569 0.896783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 13 14 22 23 24 25 26 27 28 Cu C C C C C C C C C C C C N N O C O O Cs 0.089919 -0.003149 -0.010896 0.154295 0.187575 0.202384 -0.045425 0.235552 0.155299 -0.050630 -0.026665 0.003539 0.225465 -0.490688 -0.404153 -0.554196 0.717818 -0.640259 -0.642569 0.896783 0.00000 -2.98521959e+00 1.61723523e+00 3.63957305e+00 3.18632021e+02 1.95074351e+01 2.93868513e+02 1.32222363e+02 -8.07696891e+01 2.24127943e+02 -10.9220 -3.4722 -0.0006 -0.0004 0.0005 3.9884 13.3949 20.1061 42.0581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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|A|A|A|A|A|A|A|A|A|A|A|A 9.2700 14.8389 41.7731 50.6604 75.7314 81.5497 92.3211 119.0330 128.2971 150.9974 158.5267 169.1898 233.8194 257.9058 262.8134 286.8976 352.6525 417.7589 431.1850 452.0711 483.6962 514.0290 520.7040 563.5932 565.5091 617.0916 641.3975 672.6049 723.8691 734.1626 735.7645 741.7281 774.0250 806.9890 833.1365 837.5760 855.5288 878.9445 912.6101 932.9540 963.5305 975.6596 982.6450 992.7893 1038.4692 1052.3149 1080.2678 1112.5803 1124.8166 1169.7822 1180.9386 1239.9317 1243.2425 1255.7133 1293.3978 1340.9182 1347.8702 1362.0707 1381.6521 1442.4715 1454.0811 1465.2063 1479.3916 1538.7043 1549.3416 1606.3228 1618.3559 1633.6624 1649.5106 1670.7634 3187.0927 3191.1668 3195.4753 3200.2196 3205.1887 3216.4028 3220.3883 3231.1961 10.5380 8.3889 12.1048 12.4383 9.9867 9.6923 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