Gaussian 09 GINC-G1NODER29 ROOT Title Card Required ES64L-G09RevD.01 19-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen FOpt #p opt freq b3lyp/gen scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) pseudo=cards 331.77339999999987 1 2 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-4.0037,-5.1776,-.1356;-2.6457,-5.3391,.0609;-1.8051,-4.2023,.0785;-2.4229,-2.9415,-.1116;-4.5191,-3.8775,-.3151;-.3836,-4.2672,.2717;-1.6185,-1.7426,-.1023;-.2182,-1.8408,.0879;.3766,-3.1349,.2756;.523,-.6377,.0866;1.5996,-.6709,.2307;-.1326,.5643,-.097;-1.5281,.5629,-.2744;.0763,-5.2413,.415;-4.6757,-6.0294,-.1544;-2.2143,-6.3266,.2016;-5.5813,-3.7104,-.4716;1.4516,-3.1915,.4228;.4056,1.5062,-.1035;-2.0783,1.4871,-.4171;-2.2537,-.5533,-.2769;-3.7546,-2.7945,-.3035;-4.2867,-.5952,-.4843;-5.9519,.19,-.6721;-7.0638,.7064,-.7994;-8.3487,1.3105,-.9427;-8.8867,1.5804,-2.2205;-9.12,1.6567,.189;-10.1405,2.1728,-2.3569;-8.3049,1.3202,-3.1002;-10.3733,2.2483,.0448;-8.7202,1.4541,1.1786;-10.8917,2.5103,-1.227;-10.5335,2.3726,-3.351;-10.9494,2.5057,.9305;-11.8693,2.9727,-1.3361;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3504878.1.iqtc09bis.q/Gau-32383.inp" -scrdir="/scratch/3504878.1.iqtc09bis.q/" mem=8GB nprocshared=16 #p opt freq b3lyp/gen scrf=(smd,solvent=toluene) nosymm cphf=conver=7 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 23 24 25 26 26 27 27 28 28 29 29 31 31 33 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.3816 1.4101 1.0851 1.414 1.0868 1.4169 1.436 1.4438 1.3534 1.0866 1.3257 1.3639 1.0867 1.4165 1.3596 1.4365 1.4131 1.0865 1.0868 1.3814 1.4067 1.0848 1.085 1.3314 2.044 1.8505 1.2326 1.427 1.4125 1.4126 1.3934 1.0863 1.3934 1.0864 1.3982 1.0875 1.3981 1.0875 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 21 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 119.0236 121.2936 119.6828 119.4846 120.9828 119.5325 117.0313 123.634 119.3344 119.676 123.0057 117.3182 121.1608 122.7715 116.0676 120.9734 118.5011 120.5256 119.6099 117.7258 122.6641 119.2932 117.3482 123.3582 121.1119 120.5698 118.3183 119.5752 119.473 120.9518 119.1219 121.3901 119.4876 121.2549 122.8037 115.9413 118.5883 117.3756 124.0197 118.6833 153.7127 120.9773 120.9887 118.0341 120.8297 118.8669 120.3033 120.8116 118.8922 120.2961 120.4642 119.5201 120.0157 120.4787 119.5177 120.0036 119.3816 120.3161 120.3023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 A62 A63 23 24 23 24 24 25 24 25 25 26 25 26 17 32 17 32 -1 -1 -2 -2 179.6678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.841 180.1166 179.6658 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 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 7 1 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 13 21 21 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 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 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 5 4 4 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 24 24 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 0.0333 -179.9407 -179.9962 0.0297 -179.9617 -0.0229 0.0674 -179.9939 -0.0348 -179.8247 179.9396 0.1498 179.9191 0.0267 -0.2816 179.826 179.834 -0.1489 0.0488 -179.9342 0.4192 -179.4459 -179.6824 0.4526 -0.0162 -179.911 0.0138 179.9554 0.0495 179.972 -179.9678 -0.0453 -0.3216 179.9129 179.5366 -0.229 -179.8511 1.5632 0.2882 -178.2975 0.0896 -179.8346 179.8403 -0.0839 179.9225 -0.031 0.1673 -179.7862 0.2172 -179.9951 -179.7356 0.052 179.7359 -0.1649 -0.0558 -179.9567 -0.0874 178.3973 -179.9932 -1.5085 176.0588 -2.4428 90.5876 -89.3343 -179.8678 -0.0103 0.1106 179.9681 179.9022 -0.1019 -0.0763 179.9196 -0.0842 179.8983 -179.9396 0.0429 0.0151 179.9708 -179.9808 -0.025 0.0202 179.9791 -179.9622 -0.0034 0.0142 -179.9447 -179.9414 0.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 45 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01065 0.01283 0.01510 0.01636 0.01790 0.01821 0.01876 0.01905 0.01953 0.01998 0.02025 0.02044 0.02052 0.02068 0.02082 0.02091 0.02103 0.02126 0.02136 0.02144 0.02151 0.02166 0.02182 0.02196 0.02232 0.02272 0.02365 0.02429 0.02496 0.02677 0.03695 0.03873 0.05229 0.06111 0.06829 0.07743 0.11646 0.12923 0.14380 0.15549 0.15896 0.15920 0.15976 0.15992 0.16002 0.16006 0.16023 0.16030 0.16089 0.16108 0.17878 0.19480 0.20852 0.21933 0.22041 0.22087 0.22607 0.23080 0.23908 0.24115 0.24400 0.24775 0.25888 0.29416 0.34509 0.35078 0.35110 0.35119 0.35156 0.35178 0.35199 0.35212 0.35219 0.35245 0.35264 0.35378 0.35403 0.35451 0.37092 0.38476 0.38743 0.39777 0.40459 0.41011 0.41421 0.42466 0.42584 0.43521 0.44360 0.44482 0.44936 0.45100 0.46196 0.47638 0.48583 0.49692 0.50574 0.56015 0.57564 0.60387 0.90197 1.38251 0.00000000e+00 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.61300 2.65968 2.04912 2.67313 2.05278 2.66785 2.71493 2.70956 2.56839 2.05020 2.51388 2.58011 2.05202 2.66766 2.56891 2.71483 2.67309 2.05211 2.05267 2.61306 2.65993 2.04891 2.05008 2.51331 3.84068 3.47314 2.35000 2.65846 2.68098 2.68153 2.62247 2.05117 2.62234 2.05116 2.64870 2.05184 2.64863 2.05193 2.05265 2.08432 2.11594 2.08293 2.08884 2.10762 2.08672 2.03994 2.17035 2.07289 2.09642 2.14437 2.04238 2.12267 2.12820 2.03232 2.11385 2.06659 2.10274 2.09623 2.04242 2.14453 2.07301 2.04009 2.17007 2.11397 2.10282 2.06639 2.08700 2.08852 2.10766 2.08448 2.11617 2.08253 2.12241 2.12838 2.03240 2.08037 1.95327 2.24923 2.08068 2.38553 2.10210 2.09837 2.08272 2.09455 2.07935 2.10929 2.09482 2.07898 2.10938 2.09569 2.09319 2.09430 2.09538 2.09302 2.09479 2.10320 2.08985 2.09013 3.15011 3.13637 3.11386 3.15016 -0.00143 3.14031 3.14012 -0.00133 -3.13969 0.00110 0.00195 -3.14044 -0.00135 -3.14148 3.14010 -0.00002 -3.14127 0.00478 -0.00106 -3.13820 3.14070 -0.00232 0.00060 3.14077 0.00254 -3.13529 3.13993 0.00210 -0.00522 3.14069 0.00217 -3.14018 -0.00160 3.13957 3.14145 -0.00056 -0.00345 -3.13894 3.13415 -0.00134 3.13994 0.02302 0.00222 -3.11470 0.00302 -3.13816 3.13802 -0.00316 3.13823 -0.00171 0.00312 -3.13682 0.00379 3.14112 -3.13613 0.00120 3.13715 -0.00299 -0.00027 -3.14041 -0.00002 3.11217 -3.14023 -0.02804 3.09697 -0.01696 1.50731 -1.63335 -3.13993 0.00050 0.00015 3.14058 -3.13964 -0.00103 0.00347 -3.14111 -0.00291 3.13961 3.13986 -0.00081 -0.00429 3.13835 3.14034 -0.00020 0.00211 -3.13854 -3.14040 0.00213 0.00153 -3.14101 -3.14112 -0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -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 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00002 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 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-0.00004 0.00004 0.00003 -0.00003 0.00000 0.00000 -0.00007 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00030 -0.00002 0.00003 -0.00004 0.00007 0.00000 0.00006 -0.00005 0.00002 -0.00009 0.00001 -0.00008 0.00008 -0.00001 -0.00005 -0.00003 0.00003 0.00006 0.00005 0.00009 -0.00004 0.00000 -0.00003 0.00006 -0.00006 0.00003 0.00001 0.00003 0.00003 -0.00008 0.00005 0.00002 0.00001 -0.00002 0.00004 0.00004 -0.00006 -0.00006 -0.00009 0.00001 0.00000 0.00010 -0.00005 -0.00002 -0.00005 -0.00002 0.00002 0.00006 0.00002 0.00006 0.00000 -0.00001 0.00004 0.00003 0.00001 -0.00006 0.00001 -0.00006 0.00006 -0.00006 0.00000 -0.00013 -0.00016 -0.00005 0.00021 0.00017 -0.00009 0.00009 -0.00005 0.00012 0.00007 -0.00001 0.00003 -0.00004 0.00005 0.00008 -0.00013 -0.00010 0.00000 -0.00004 0.00007 0.00004 -0.00002 -0.00001 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00001 -0.00004 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00014 0.00004 0.00000 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00004 0.00003 -0.00005 0.00002 0.00000 -0.00009 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00007 -0.00025 0.00003 0.00003 -0.00006 0.00009 0.00000 0.00007 -0.00004 0.00002 -0.00010 0.00000 -0.00010 0.00009 -0.00001 -0.00007 -0.00002 0.00002 0.00007 0.00005 0.00010 -0.00004 0.00000 -0.00002 0.00006 -0.00007 0.00001 0.00001 0.00006 0.00002 -0.00009 0.00007 0.00003 0.00002 -0.00002 0.00004 0.00002 -0.00005 -0.00006 -0.00009 0.00000 -0.00001 0.00008 -0.00006 -0.00003 -0.00005 -0.00001 0.00004 0.00007 0.00002 0.00005 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00007 0.00002 -0.00008 0.00008 -0.00004 -0.00001 -0.00013 -0.00017 -0.00006 0.00034 0.00037 -0.00005 0.00011 -0.00006 0.00010 0.00002 -0.00003 0.00003 -0.00002 0.00005 0.00008 -0.00011 -0.00008 0.00001 -0.00002 0.00005 0.00003 -0.00002 -0.00002 -0.00004 -0.00005 -0.00002 -0.00001 0.00001 0.00001 2.61301 2.65970 2.04911 2.67313 2.05279 2.66782 2.71488 2.70957 2.56834 2.05019 2.51389 2.58006 2.05200 2.66765 2.56891 2.71482 2.67308 2.05210 2.05268 2.61306 2.65996 2.04890 2.05007 2.51330 3.84082 3.47318 2.35000 2.65842 2.68096 2.68153 2.62247 2.05117 2.62235 2.05115 2.64869 2.05183 2.64863 2.05192 2.05264 2.08433 2.11593 2.08293 2.08880 2.10764 2.08675 2.03998 2.17033 2.07287 2.09645 2.14437 2.04236 2.12269 2.12819 2.03230 2.11386 2.06657 2.10275 2.09619 2.04246 2.14452 2.07301 2.04009 2.17007 2.11399 2.10280 2.06640 2.08700 2.08852 2.10766 2.08449 2.11614 2.08254 2.12242 2.12833 2.03244 2.08040 1.95322 2.24924 2.08069 2.38544 2.10212 2.09833 2.08274 2.09454 2.07939 2.10926 2.09481 2.07902 2.10935 2.09571 2.09316 2.09432 2.09537 2.09300 2.09481 2.10320 2.08985 2.09013 3.15017 3.13644 3.11361 3.15019 -0.00139 3.14025 3.14021 -0.00133 -3.13962 0.00106 0.00197 -3.14054 -0.00135 -3.14158 3.14019 -0.00004 -3.14134 0.00475 -0.00104 -3.13813 3.14076 -0.00222 0.00056 3.14077 0.00252 -3.13523 3.13987 0.00212 -0.00521 3.14075 0.00218 -3.14028 -0.00153 3.13960 3.14147 -0.00058 -0.00341 -3.13892 3.13410 -0.00140 3.13984 0.02302 0.00221 -3.11461 0.00296 -3.13818 3.13798 -0.00317 3.13827 -0.00164 0.00314 -3.13677 0.00378 3.14112 -3.13611 0.00123 3.13717 -0.00306 -0.00025 -3.14048 0.00005 3.11213 -3.14024 -0.02817 3.09680 -0.01702 1.50765 -1.63298 -3.13998 0.00061 0.00009 3.14068 -3.13962 -0.00105 0.00350 -3.14113 -0.00285 3.13969 3.13976 -0.00089 -0.00428 3.13833 3.14039 -0.00018 0.00209 -3.13856 -3.14045 0.00209 0.00151 -3.14102 -3.14111 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000982 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.293020e-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 R33 R34 R35 R36 R37 R38 R39 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 23 24 25 26 26 27 27 28 28 29 29 31 31 33 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.3827 1.4074 1.0843 1.4146 1.0863 1.4118 1.4367 1.4338 1.3591 1.0849 1.3303 1.3653 1.0859 1.4117 1.3594 1.4366 1.4145 1.0859 1.0862 1.3828 1.4076 1.0842 1.0849 1.33 2.0324 1.8379 1.2436 1.4068 1.4187 1.419 1.3878 1.0854 1.3877 1.0854 1.4016 1.0858 1.4016 1.0858 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 21 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 119.4227 121.2342 119.343 119.6818 120.7578 119.5604 116.8802 124.3522 118.7676 120.116 122.8636 117.0199 121.6199 121.9367 116.4434 121.1145 118.4071 120.4783 120.1053 117.0218 122.8725 118.7745 116.8885 124.336 121.1218 120.4826 118.3956 119.5765 119.6635 120.7599 119.4317 121.2478 119.32 121.6053 121.9469 116.4478 119.1964 111.9141 128.8713 119.2143 136.6809 120.4416 120.2275 119.3308 120.0089 119.1378 120.8533 120.0244 119.1168 120.8586 120.0744 119.9308 119.9948 120.0561 119.9209 120.0229 120.5047 119.7396 119.7556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 A61 A62 23 24 23 24 25 24 25 26 25 17 32 17 -1 -1 -2 180.4882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7008 178.4113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 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 7 1 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 13 21 21 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 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 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 5 4 4 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 24 24 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 -0.0817 179.9264 179.9157 -0.0762 -179.891 0.0633 0.1115 -179.9342 -0.0774 -179.9934 179.9146 -0.0014 -179.9815 0.2736 -0.0605 -179.8055 179.9491 -0.1327 0.0345 179.9528 0.1454 -179.639 179.9049 0.1205 -0.2992 179.9484 0.1242 -179.9193 -0.0915 179.8843 179.9919 -0.0323 -0.1977 -179.8479 179.5736 -0.0766 179.9051 1.3188 0.1272 -178.4591 0.1732 -179.8031 179.7954 -0.1809 179.8073 -0.0981 0.1786 -179.7268 0.2171 179.9731 -179.6871 0.0688 179.7453 -0.1714 -0.0154 -179.9321 -0.0013 178.3141 -179.9221 -1.6067 177.4431 -0.9718 86.3626 -93.5841 -179.9049 0.0288 0.0085 179.9421 -179.8879 -0.0588 0.1986 -179.9724 -0.1665 179.8863 179.901 -0.0462 -0.246 179.8143 179.9281 -0.0117 0.121 -179.8248 -179.9319 0.1223 0.0875 -179.9667 -179.9728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 5 6 7 8 9 10 12 13 24 25 26 27 28 29 31 33 21 22 11 14 15 16 17 18 19 20 30 32 34 35 36 6-31G* 23 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 29 19 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 30.2200000 13.1900000 355.77015800 70.86535700 0.00000000 0.00000000 P - F 2 2 33.1300000 13.2200000 233.89197600 53.94729900 0.00000000 0.00000000 D - F 2 2 38.4200000 13.2600000 -31.27216500 -2.74110400 0.00000000 0.00000000 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 36 36 36 1.00e+00 60 F Grimme-D3 -0.0306804857 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 0 0 0 0 0 0 0 0 331.77339999999987 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AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-3.8773,-5.3653,-.0892;-2.5095,-5.4266,.1043;-1.7478,-4.2347,.1031;-2.4511,-3.0279,-.1024;-4.4928,-4.1146,-.283;-.3248,-4.1818,.2939;-1.7475,-1.7787,-.1171;-.3486,-1.7517,.0708;.3452,-2.9922,.2793;.2757,-.4826,.0469;1.35,-.4108,.1901;-.4881,.6521,-.1563;-1.8791,.5272,-.3321;.2102,-5.1133,.4523;-4.4852,-6.2632,-.0944;-2.0122,-6.3803,.2572;-5.5631,-4.0249,-.4363;1.4208,-2.964,.4265;-.0364,1.6375,-.1789;-2.5123,1.3938,-.4899;-2.4875,-.6553,-.3125;-3.7967,-2.9809,-.2876;-4.468,-1.0738,-.4952;-6.0226,-.1173,-.7093;-7.0713,.5406,-.8275;-8.2637,1.2763,-.9548;-8.7236,1.684,-2.2335;-9.0177,1.6195,.1972;-9.9,2.4112,-2.3485;-8.1439,1.4206,-3.1125;-10.1945,2.3433,.0665;-8.6624,1.3061,1.1737;-10.637,2.7406,-1.2026;-10.2499,2.7242,-3.3275;-10.7718,2.6024,.9489;-11.5585,3.3075,-1.2992;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3 0.000000 1.382742 0.000000 2.418693 1.414559 0.000000 2.738177 2.408291 1.411763 0.000000 1.407443 2.409345 2.774614 2.319878 0.000000 3.763982 2.521616 1.436678 2.451395 4.208232 0.000000 4.171426 3.733244 2.465825 1.433836 3.608380 2.822672 0.000000 5.053275 4.263323 2.850272 2.465608 4.783554 2.440420 1.411665 0.000000 4.857667 3.755856 2.440375 2.822470 4.998207 1.365333 2.451356 1.436628 0.000000 6.411458 5.674878 4.263312 3.733140 6.003171 3.755737 2.408296 1.414537 2.521364 0.000000 7.207654 6.329471 4.922016 4.624227 6.933972 4.127492 3.399996 2.167395 2.771558 1.086228 0.000000 6.906530 6.411292 5.053162 4.171172 6.226879 4.857497 2.737918 2.418478 3.763672 1.382774 2.151356 0.000000 6.226859 6.003001 4.783527 3.608182 5.327251 4.998184 2.319644 2.774505 4.208061 2.409598 3.402862 1.407576 0.000000 4.130837 2.759683 2.174287 3.426189 4.863730 1.085880 3.908485 3.429078 2.132427 4.648941 4.845844 5.839348 6.065958 0.000000 1.084346 2.154702 3.412837 3.821617 2.156953 4.668202 5.254201 6.123131 5.845692 7.490110 8.269337 7.987609 7.277240 4.864933 0.000000 2.151351 1.086283 2.167287 3.399972 3.402677 2.771668 4.624323 4.922004 4.127569 6.329404 6.851570 7.207462 6.933814 2.565588 2.500561 0.000000 2.181529 3.403121 3.858928 3.284805 1.084921 5.291224 4.439177 5.710987 6.040410 6.846356 7.825936 6.907097 5.857012 5.941749 2.507708 4.317023 0.000000 5.839660 4.649248 3.429135 3.908328 6.066066 2.132511 3.426084 2.174155 1.085929 2.759130 2.565119 4.130302 4.863416 2.466971 6.785042 4.846144 7.116458 0.000000 7.987468 7.489870 6.122961 5.253819 7.277062 5.845544 3.821233 3.412660 4.667981 2.154779 2.500762 1.084235 2.156734 6.784761 9.067519 8.269108 7.916622 4.864528 0.000000 6.907274 6.846320 5.711081 4.439161 5.857272 6.040418 3.284665 3.858764 5.291002 3.403179 4.316967 2.181443 1.084857 7.116378 7.917049 7.825900 6.218804 5.941318 2.507138 0.000000 4.915882 4.789578 3.678599 2.382228 3.998546 4.181044 1.359408 2.433923 3.719703 2.791821 3.878038 2.394006 1.329985 5.266574 5.957120 5.772841 4.563859 4.599034 3.358942 2.056941 0.000000 2.394034 2.791434 2.433664 1.359131 1.330290 3.719443 2.381969 3.678154 4.180575 4.789340 5.772570 4.915544 3.998258 4.598888 3.359313 3.877711 2.057215 5.266148 5.956591 4.563899 2.668910 0.000000 4.350946 4.810592 4.212868 2.835600 3.048202 5.239035 2.835655 4.212935 5.238983 4.810970 5.895602 4.351186 3.048322 6.253012 5.204867 5.895300 3.148286 6.252946 5.204776 3.148694 2.032402 2.032379 0.000000 5.703466 6.418223 5.990624 4.647199 4.301227 7.070486 4.624746 5.956037 7.056388 6.354041 7.433102 5.615033 4.210309 8.072049 6.365119 7.499492 3.944074 8.049734 6.260584 3.828091 3.597756 3.651445 1.837906 0.000000 6.754773 7.568760 7.211742 5.882753 5.349355 8.311041 5.850411 7.159341 8.289217 7.469243 8.535776 6.618276 5.215848 9.307242 7.315544 8.641102 4.824087 9.272010 7.149362 4.650491 4.765124 4.838947 3.081275 1.243569 0.000000 8.006275 8.897231 8.599196 7.282770 6.612989 9.714646 7.245368 8.536277 9.687929 8.775919 9.827482 7.841313 6.458460 10.705721 8.477072 9.958466 5.971991 10.661882 8.271603 5.771346 6.124288 6.206620 4.487922 2.650341 1.406797 0.000000 8.819236 9.728421 9.442106 8.129525 7.438278 10.551553 8.070727 9.341024 10.508375 9.533188 10.570728 8.555898 7.197319 11.542543 9.257369 10.783258 6.768417 11.471199 8.926957 6.457969 6.931911 7.058515 5.360809 3.586508 2.452398 1.418714 0.000000 8.677208 9.592365 9.334460 8.050417 7.320174 10.451346 8.031403 9.302379 10.437425 9.529344 10.564667 8.591583 7.241126 11.425856 9.097567 10.633725 6.647954 11.402777 8.989188 6.545551 6.933822 6.975498 5.332324 3.578918 2.450022 1.419002 2.449207 0.000000 10.092179 11.048397 10.799849 9.492928 8.722926 11.921977 9.433904 10.696343 11.877184 10.846954 11.873133 9.822643 8.482384 12.910402 10.471210 12.095265 7.993069 12.835625 10.128965 7.685597 8.276072 8.400722 6.714711 4.910592 3.716709 2.430630 1.387754 2.808101 0.000000 8.566992 9.432835 9.123173 7.826752 7.209315 10.204283 7.753830 8.997922 10.150971 9.191969 10.217372 8.242581 6.912023 11.188821 9.029729 10.478770 6.593680 11.100950 8.624552 6.212365 6.644029 6.800808 5.156045 3.555237 2.673140 2.165763 1.085434 3.428825 2.156161 0.000000 9.967641 10.928481 10.705946 9.425424 8.621777 11.833763 9.400882 10.663465 11.815174 10.844789 11.869085 9.855113 8.520746 12.806502 10.329245 11.961814 7.890292 12.775392 10.185482 7.760636 8.278403 8.330881 6.692162 4.905144 3.715262 2.431008 2.808540 1.387680 2.433814 3.893874 0.000000 8.306628 9.183205 8.925122 7.680656 6.992219 10.020258 7.681036 8.926634 10.020604 9.184622 10.206020 8.307532 6.991961 10.975049 8.737928 10.205107 6.373195 10.975512 8.737626 6.371749 6.647144 6.647439 5.103164 3.541196 2.668808 2.165789 3.428628 1.085428 3.893424 4.318951 2.156144 0.000000 10.613214 11.596050 11.374440 10.074526 9.251519 12.509996 10.031279 11.298362 12.476821 11.447105 12.472335 10.414243 9.075141 13.493865 10.960934 12.637550 8.491460 13.438239 10.706837 8.266374 8.873449 8.964521 7.287490 5.450060 4.206534 2.799739 2.416594 2.416275 1.401631 3.406694 1.401594 3.406471 0.000000 10.795284 11.752764 11.510071 10.213255 9.443627 12.621993 10.142728 11.384995 12.567591 11.509055 12.520402 10.471079 9.158082 13.606151 11.156109 12.790628 8.710722 13.514926 10.742901 8.348259 8.986984 9.134180 7.475183 5.727018 4.595820 3.416339 2.146727 3.893835 1.085785 2.486182 3.415779 4.979188 2.159891 0.000000 10.587556 11.551787 11.353109 10.101473 9.276896 12.473679 10.088046 11.330092 12.463383 11.505485 12.513690 10.525149 9.221049 13.430644 10.918260 12.565652 8.542288 13.413266 10.837451 8.470554 8.990674 9.019620 7.438949 5.718445 4.593500 3.416667 3.894329 2.146598 3.416023 4.979691 1.085835 2.486055 2.160198 4.309859 0.000000 11.648335 12.654623 12.453966 11.158649 10.297771 13.594957 11.114117 12.374724 13.560140 12.498966 13.515672 11.441638 10.117156 14.576693 11.961687 13.689628 9.510761 14.517964 11.696233 9.281787 9.947851 10.040560 8.373672 6.536271 5.292749 3.885954 3.397795 3.397650 2.157525 4.302102 2.157662 4.302153 1.086216 2.483268 2.483979 0.000000 0.5315115 0.1007355 0.0873365 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 381 381 381 381 381 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 381 381 381 381 381 MxSgAt= 36 MxSgA2= 36. 1 0.7643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H 13 13 13 13 13 13 13 13 13 13 1 13 13 1 1 1 1 1 1 1 14 14 63 13 13 13 13 13 13 1 13 1 13 1 1 1 0.00270 -0.00070 0.00122 -0.00229 -0.00119 0.00016 -0.00143 0.00055 0.00015 -0.00045 0.00007 0.00184 -0.00084 0.00016 0.00027 0.00011 0.00096 0.00010 0.00010 0.00089 0.03725 0.07202 0.00005 0.00935 0.01984 -0.00579 0.01095 0.01096 -0.00843 -0.00131 -0.00842 -0.00131 0.01677 0.00050 0.00050 -0.00189 3.03914 -0.79067 1.37018 -2.57768 -1.33716 0.18013 -1.60594 0.61289 0.17353 -0.50236 0.31350 2.06545 -0.94183 0.72559 1.22894 0.49402 4.29823 0.43404 0.44154 3.99293 12.03671 23.26869 0.05729 10.51589 22.30296 -6.50662 12.31503 12.32413 -9.47133 -5.85722 -9.46739 -5.85726 18.85263 2.24794 2.24893 -8.46007 1.08444 -0.28213 0.48891 -0.91978 -0.47713 0.06427 -0.57304 0.21869 0.06192 -0.17925 0.11186 0.73700 -0.33607 0.25891 0.43852 0.17628 1.53372 0.15487 0.15755 1.42478 4.29500 8.30285 0.02044 3.75233 7.95825 -2.32172 4.39431 4.39755 -3.37960 -2.09000 -3.37820 -2.09001 6.72709 0.80212 0.80247 -3.01876 1.01375 -0.26374 0.45704 -0.85982 -0.44603 0.06008 -0.53568 0.20444 0.05788 -0.16757 0.10457 0.68896 -0.31416 0.24203 0.40993 0.16479 1.43374 0.14478 0.14728 1.33190 4.01501 7.76160 0.01911 3.50772 7.43947 -2.17038 4.10785 4.11089 -3.15929 -1.95376 -3.15798 -1.95377 6.28856 0.74983 0.75016 -2.82198 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 -0.003793 0.001351 -0.000464 0.009544 -0.001378 0.001441 0.003388 0.004036 0.000625 0.003040 0.000858 0.004777 0.007378 0.000197 -0.000573 -0.000097 -0.000276 0.000736 0.001063 0.001585 0.081704 -0.043890 1.650636 -0.028502 -0.024426 0.003203 -0.020221 -0.020288 0.009442 -0.001971 0.008957 -0.002787 -0.026425 0.000826 0.000502 0.007649 0.005787 0.003371 0.002829 -0.000196 0.012753 -0.000218 0.004252 -0.001913 0.000015 0.000438 -0.000326 -0.002934 0.000841 0.000275 0.001604 0.000661 0.003626 -0.000284 -0.000154 0.001861 -0.046715 0.100649 0.592955 0.123492 0.142938 0.006887 0.061885 0.062346 -0.025779 -0.002707 -0.025805 -0.002818 0.092051 -0.001304 -0.001355 0.000771 -0.001994 -0.004722 -0.002366 -0.009348 -0.011375 -0.001223 -0.007640 -0.002123 -0.000640 -0.003477 -0.000531 -0.001843 -0.008219 -0.000472 -0.001031 -0.000564 -0.003350 -0.000452 -0.000909 -0.003445 -0.034988 -0.056759 -2.243591 -0.094990 -0.118512 -0.010090 -0.041664 -0.042058 0.016337 0.004678 0.016848 0.005604 -0.065625 0.000477 0.000853 -0.008421 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 -0.002567 -0.000961 -0.004387 -0.004408 0.004964 -0.001198 -0.005000 -0.001626 -0.001215 0.000001 -0.000001 0.001030 0.005413 -0.000659 0.000434 -0.000390 0.002645 -0.000426 0.000956 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0.0786 0.9887 0.9122 0.4005 0.0862 -0.3892 0.9129 -0.1229 -0.0049 0.001 0.0039 -0.657 0.136 0.521 -0.235 0.048 0.186 -0.219 0.045 0.174 2 C 13 0.8169 0.5741 0.0553 -0.1217 0.0778 0.9895 -0.5637 0.8151 -0.1335 -0.0035 -0.0025 0.006 -0.471 -0.337 0.808 -0.168 -0.12 0.288 -0.157 -0.113 0.27 3 C 13 -0.1487 0.0604 0.987 0.3603 0.9328 -0.0028 0.9209 -0.3552 0.1605 -0.0099 -0.0019 0.0118 -1.329 -0.254 1.584 -0.474 -0.091 0.565 -0.443 -0.085 0.528 4 C 13 -0.1272 0.0878 0.988 0.9461 -0.2883 0.1474 0.2978 0.9535 -0.0464 -0.0116 -0.0028 0.0144 -1.56 -0.37 1.929 -0.557 -0.132 0.688 -0.52 -0.123 0.644 5 C 13 -0.1368 0.0656 0.9884 0.4631 0.8863 0.0053 0.8757 -0.4585 0.1517 -0.0013 -8.0E-4 0.0021 -0.175 -0.113 0.288 -0.062 -0.04 0.103 -0.058 -0.038 0.096 6 C 13 -0.1119 0.0969 0.989 0.734 0.679 0.0165 -0.6699 0.7278 -0.1471 -0.008 -0.0012 0.0092 -1.075 -0.161 1.236 -0.384 -0.057 0.441 -0.359 -0.054 0.412 7 C 13 0.2545 0.9653 -0.0586 -0.1118 0.0896 0.9897 0.9606 -0.2453 0.1308 -0.0023 -0.0022 0.0046 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0.9897 0.9743 -0.1798 0.1359 0.1875 0.9812 -0.0461 -0.001 -6.0E-4 0.0017 -0.557 -0.346 0.903 -0.199 -0.124 0.322 -0.186 -0.115 0.301 15 H 1 -0.1249 0.0792 0.989 0.9127 0.4001 0.0832 -0.3891 0.913 -0.1223 -6.0E-4 -3.0E-4 8.0E-4 -0.314 -0.138 0.452 -0.112 -0.049 0.161 -0.105 -0.046 0.151 16 H 1 -0.0939 0.0412 0.9947 0.8876 -0.4491 0.1024 0.451 0.8925 0.0056 -0.0034 -0.0016 0.005 -1.798 -0.85 2.648 -0.641 -0.303 0.945 -0.6 -0.284 0.883 17 H 1 -0.1338 0.047 0.9899 0.3407 0.9402 0.0014 0.9306 -0.3375 0.1418 -5.0E-4 -4.0E-4 9.0E-4 -0.256 -0.234 0.49 -0.091 -0.083 0.175 -0.085 -0.078 0.163 18 H 1 -0.1142 0.0749 0.9906 -0.47 0.8744 -0.1203 0.8753 0.4793 0.0646 -9.0E-4 -7.0E-4 0.0016 -0.493 -0.36 0.853 -0.176 -0.129 0.304 -0.164 -0.12 0.284 19 H 1 -0.088 0.063 0.9941 0.7133 -0.6926 0.107 0.6953 0.7185 0.016 -0.0035 -0.0024 0.0059 -1.846 -1.289 3.135 -0.659 -0.46 1.119 -0.616 -0.43 1.046 20 H 1 0.0686 0.9953 -0.0677 -0.1171 0.0754 0.9903 0.9908 -0.06 0.1217 -0.0472 -0.0367 0.084 -1.822 -1.416 3.239 -0.65 -0.505 1.156 -0.608 -0.472 1.08 21 N 14 0.9093 0.4071 0.086 -0.1256 0.0715 0.9895 -0.3967 0.9106 -0.1162 -0.0781 -0.0593 0.1374 -3.012 -2.286 5.298 -1.075 -0.816 1.891 -1.005 -0.763 1.767 22 N 14 -0.0985 0.0477 0.994 -0.1233 0.9906 -0.0597 0.9875 0.1285 0.0917 -2.2874 0.5809 1.7065 -323.849 82.243 241.606 -115.557 29.346 86.211 -108.024 27.433 80.591 23 Cu 63 -0.0959 0.0359 0.9947 0.97 -0.2207 0.1015 0.2232 0.9747 -0.0137 -0.0956 -0.0363 0.132 -12.834 -4.877 17.712 -4.58 -1.74 6.32 -4.281 -1.627 5.908 24 C 13 -0.0957 0.0391 0.9946 0.8684 -0.4852 0.1026 0.4866 0.8735 0.0125 -0.1188 -0.0995 0.2183 -15.937 -13.35 29.288 -5.687 -4.764 10.451 -5.316 -4.453 9.769 25 C 13 -0.0971 0.0429 0.9943 0.7675 -0.6329 0.1023 0.6337 0.7731 0.0286 -0.0102 -0.0042 0.0144 -1.365 -0.563 1.928 -0.487 -0.201 0.688 -0.455 -0.188 0.643 26 C 13 0.7629 -0.3479 -0.5449 0.4917 -0.235 0.8385 0.4198 0.9076 0.0083 -0.0432 -0.041 0.0842 -5.797 -5.506 11.302 -2.068 -1.965 4.033 -1.934 -1.836 3.77 27 C 13 0.6416 -0.308 0.7025 -0.6447 0.2797 0.7114 0.4156 0.9093 0.0191 -0.0432 -0.041 0.0842 -5.797 -5.506 11.304 -2.069 -1.965 4.033 -1.934 -1.837 3.77 28 C 13 0.4314 0.9021 0.014 0.2186 -0.1196 0.9685 0.8753 -0.4147 -0.2488 -0.0362 0.0161 0.0201 -4.86 2.16 2.7 -1.734 0.771 0.963 -1.621 0.721 0.901 29 C 13 0.8914 -0.2687 0.3649 0.3007 0.9531 -0.0329 -0.339 0.1391 0.9305 -0.003 -0.0029 0.0059 -1.602 -1.529 3.131 -0.572 -0.546 1.117 -0.534 -0.51 1.044 30 H 1 0.4321 0.9017 0.0131 -0.3993 0.1783 0.8993 0.8086 -0.3939 0.4371 -0.0362 0.0161 0.0201 -4.858 2.159 2.7 -1.734 0.77 0.963 -1.621 0.72 0.901 31 C 13 0.9656 -0.1993 -0.1668 0.2092 0.9769 0.0435 0.1543 -0.0769 0.985 -0.003 -0.0029 0.0059 -1.603 -1.528 3.131 -0.572 -0.545 1.117 -0.535 -0.51 1.044 32 H 1 -0.0966 0.0316 0.9948 0.8991 -0.426 0.1008 0.427 0.9041 0.0127 -0.0657 -0.0604 0.1261 -8.818 -8.102 16.92 -3.146 -2.891 6.037 -2.941 -2.703 5.644 33 C 13 0.4287 0.9034 0.0087 0.4544 -0.2239 0.8622 0.7809 -0.3657 -0.5065 -0.0019 0.0 0.0019 -1.021 -0.015 1.036 -0.364 -0.005 0.37 -0.341 -0.005 0.346 34 H 1 0.4278 0.9037 0.0191 -0.6107 0.2734 0.7432 0.6663 -0.3296 0.6688 -0.0019 0.0 0.0019 -1.022 -0.015 1.036 -0.365 -0.005 0.37 -0.341 -0.005 0.346 35 H 1 -6.49013086e+00 -2.81210312e+00 -5.15279790e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 6 6 6 6 6 6 6 6 6 1 6 6 1 1 1 1 1 1 1 7 7 29 6 6 6 6 6 6 1 6 1 6 1 1 1 0.000330308 0.001273785 -0.000091200 -0.000155182 -0.000037545 -0.000053548 -0.000849901 0.000777684 -0.000255635 0.006153024 0.004598958 0.000402841 -0.005860438 -0.001142038 -0.000663229 0.000014055 0.000153942 0.000007156 -0.002058600 -0.006627421 0.000351525 -0.000993722 0.000095697 -0.000201761 0.000009128 -0.000017117 -0.000026710 -0.000369847 0.000037458 -0.000004715 -0.000340529 0.000131316 -0.000023296 -0.001068665 0.000366391 -0.000247641 0.000024705 0.003514766 -0.000226787 -0.000351845 0.000359923 -0.000092878 -0.000142801 0.000755382 -0.000065124 -0.000235594 0.000281813 -0.000033505 0.000428706 -0.000770762 0.000134465 -0.000429478 0.000167092 -0.000043790 -0.000524932 -0.000235994 -0.000075191 0.000580373 0.000478004 0.000007862 -0.003283564 0.002212366 -0.000178069 -0.002850299 0.010390447 -0.000688911 0.006711260 -0.015881827 0.001129128 0.020639123 -0.006837812 0.002555824 -0.029897184 0.011922963 -0.003212685 0.009875022 -0.003884869 0.001075933 -0.001628437 0.000986826 -0.007962326 -0.003084704 0.001420066 0.007463877 0.003975548 -0.001901187 -0.004369438 -0.000581107 0.000299892 -0.000014600 0.003054125 -0.001658411 0.005186545 -0.000527154 0.000367631 -0.000179393 0.001325572 -0.000598163 0.000125941 0.000630246 -0.000359440 0.000902781 0.000808589 -0.000356570 -0.000703975 0.000674197 -0.000283245 0.000070530 0.029897184 0.004765589 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 0.7639 0.7647 0.7659 0.7665 0.7664 0.7670 0.7666 0.7667 0.7670 0.7672 0.7672 0.7672 0.7672 0.7673 0.7673 0.7673 0.7673 0.7673 0.7673 0.7674 0.7672 0.7674 0.7680 0.7674 0.7672 0.7637 0.7675 0.7674 0.7617 0.7675 0.7674 0.7675 0.7673 0.7675 0.7673 0.7674 0.7673 0.7673 0.7674 0.7676 0.7674 0.7671 0.7674 open 1 1 1 -1076.68902445172 -1076.68903877147 -0.000014319750 -1076.68903888713 -0.000000115652 -1076.68903895262 -0.000000065498 -1076.68903899225 -0.000000039625 -1076.68903900999 -0.000000017741 -1076.68903901664 -0.000000006649 -1076.68903902264 -0.000000006001 -1076.68903902883 -0.000000006186 -1076.68903903059 -0.000000001762 -1076.68903903068 -0.000000000092 -1076.68903903067 0.000000000011 -1076.68903903072 -0.000000000050 -1076.68903903069 0.000000000033 -1076.68903903 14 0.7674 1.002488346179e+03 -6.105946652955e+03 2.225066483704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 495387 IEndB= 495387 NGot= 1073741824 MDV= 1073419498 LenX= 1073419498 LenY= 1073263032 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. 0.7674 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H 13 13 13 13 13 13 13 13 13 13 1 13 13 1 1 1 1 1 1 1 14 14 63 13 13 13 13 13 13 1 13 1 13 1 1 1 0.00275 -0.00060 0.00075 -0.00218 -0.00060 0.00014 -0.00236 0.00096 0.00016 -0.00066 0.00009 0.00288 -0.00094 0.00011 0.00022 0.00009 0.00101 0.00013 0.00025 0.00103 0.06552 0.05782 0.00004 0.00304 0.02097 -0.00820 0.01237 0.01239 -0.00911 -0.00142 -0.00913 -0.00142 0.01768 0.00057 0.00057 -0.00198 3.08892 -0.67107 0.84623 -2.45213 -0.67162 0.15939 -2.65598 1.07584 0.17510 -0.73798 0.41740 3.23803 -1.05670 0.50089 0.97474 0.38336 4.50254 0.57576 1.10496 4.60921 21.17023 18.68092 0.04938 3.41555 23.57539 -9.21701 13.90692 13.92566 -10.24610 -6.34690 -10.26331 -6.35314 19.87017 2.54469 2.54679 -8.85370 1.10220 -0.23946 0.30195 -0.87498 -0.23965 0.05688 -0.94772 0.38389 0.06248 -0.26333 0.14894 1.15541 -0.37706 0.17873 0.34781 0.13679 1.60662 0.20545 0.39428 1.64468 7.55406 6.66582 0.01762 1.21875 8.41229 -3.28886 4.96234 4.96902 -3.65606 -2.26473 -3.66220 -2.26696 7.09017 0.90801 0.90876 -3.15922 1.03035 -0.22385 0.28227 -0.81794 -0.22403 0.05317 -0.88594 0.35886 0.05841 -0.24616 0.13923 1.08009 -0.35248 0.16708 0.32514 0.12788 1.50189 0.19205 0.36858 1.53747 7.06163 6.23128 0.01647 1.13930 7.86390 -3.07446 4.63885 4.64510 -3.41773 -2.11710 -3.42347 -2.11918 6.62797 0.84882 0.84952 -2.95328 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 -0.003108 0.001361 0.000381 0.008546 -0.002249 0.001267 0.005672 0.005127 0.001012 0.003954 0.000862 0.005802 0.006272 0.000285 -0.000693 -0.000069 -0.000835 0.000834 0.000859 0.000412 0.124471 -0.028585 1.114045 0.024408 -0.021087 0.002163 -0.007602 -0.010703 0.005817 -0.001940 0.004742 -0.003008 -0.011357 0.000720 0.000254 0.006933 0.005124 0.003208 0.001762 0.000310 0.013137 -0.000424 0.003692 -0.002932 -0.000015 0.001005 -0.000274 -0.003785 0.005373 0.000189 0.001713 0.000642 0.004338 -0.000350 0.000202 0.003208 -0.071718 0.075951 1.222848 0.061019 0.141587 0.001028 0.051414 0.055131 -0.023649 -0.002849 -0.023093 -0.002689 0.078511 -0.001087 -0.001001 0.001872 -0.002015 -0.004569 -0.002142 -0.008856 -0.010888 -0.000843 -0.009365 -0.002195 -0.000997 -0.004960 -0.000588 -0.002017 -0.011645 -0.000475 -0.001020 -0.000573 -0.003504 -0.000484 -0.001061 -0.003620 -0.052753 -0.047366 -2.336893 -0.085427 -0.120500 -0.003191 -0.043812 -0.044428 0.017831 0.004789 0.018351 0.005697 -0.067154 0.000367 0.000747 -0.008805 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 -0.003004 -0.001115 -0.003805 -0.003384 0.003085 -0.001048 -0.005860 -0.001218 -0.001311 0.000303 0.000092 0.002379 0.008749 -0.000698 0.000257 -0.000459 0.002978 -0.000378 0.001214 0.003659 0.014100 -0.072698 -0.031919 0.057239 0.151157 -0.002571 0.061031 0.059245 -0.027232 -0.000269 -0.027455 -0.000090 0.085516 -0.001507 -0.001438 -0.005118 0.000176 0.000933 0.000610 0.002677 0.000918 0.000360 0.002595 0.001070 0.000401 0.001185 0.000186 0.000918 0.001869 0.000162 0.000023 0.000106 0.000124 0.000206 0.000135 0.000086 0.020890 0.008920 0.384317 0.012386 0.005433 -0.000055 0.008027 0.005628 -0.003448 -0.003115 -0.001207 0.001365 0.009358 -0.000997 0.000880 0.001807 -0.001134 -0.000830 -0.000766 -0.001159 -0.001514 -0.000173 -0.002271 -0.000108 -0.000291 -0.000462 -0.000015 0.000478 -0.000106 -0.000151 -0.000181 -0.000159 -0.000132 -0.000063 0.000043 -0.000147 0.003152 -0.019994 -0.186381 0.005059 0.007063 -0.001373 0.010931 0.011574 -0.003711 0.001304 -0.005165 -0.001541 0.014494 0.000343 -0.000826 -0.000313 0.9433 0.3185 0.0934 -0.1313 0.0995 0.9863 -0.3048 0.9427 -0.1357 -0.0041 -0.0022 0.0063 -0.551 -0.289 0.84 -0.197 -0.103 0.3 -0.184 -0.096 0.28 1 C 13 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Gaussian 09 GINC-G1NODER29 ROOT Title Card Required ES64L-G09RevD.01 UB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.77339999999987 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-3.8773,-5.3653,-.0892;-2.5095,-5.4266,.1043;-1.7478,-4.2347,.1031;-2.4511,-3.0279,-.1024;-4.4928,-4.1146,-.283;-.3248,-4.1818,.2939;-1.7475,-1.7787,-.1171;-.3486,-1.7517,.0708;.3452,-2.9922,.2793;.2757,-.4826,.0469;1.35,-.4108,.1901;-.4881,.6521,-.1563;-1.8791,.5272,-.3321;.2102,-5.1133,.4523;-4.4852,-6.2632,-.0944;-2.0122,-6.3803,.2572;-5.5631,-4.0249,-.4363;1.4208,-2.964,.4265;-.0364,1.6375,-.1789;-2.5123,1.3938,-.4899;-2.4875,-.6553,-.3125;-3.7967,-2.9809,-.2876;-4.468,-1.0738,-.4952;-6.0226,-.1173,-.7093;-7.0713,.5406,-.8275;-8.2637,1.2763,-.9548;-8.7236,1.684,-2.2335;-9.0177,1.6195,.1972;-9.9,2.4112,-2.3485;-8.1439,1.4206,-3.1125;-10.1945,2.3433,.0665;-8.6624,1.3061,1.1737;-10.637,2.7406,-1.2026;-10.2499,2.7242,-3.3275;-10.7718,2.6024,.9489;-11.5585,3.3075,-1.2992;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3 Title Card Required Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3504878.1.iqtc09bis.q/Gau-32384.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 23 24 25 26 26 27 27 28 28 29 29 31 31 33 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.3827 1.4074 1.0843 1.4146 1.0863 1.4118 1.4367 1.4338 1.3591 1.0849 1.3303 1.3653 1.0859 1.4117 1.3594 1.4366 1.4145 1.0859 1.0862 1.3828 1.4076 1.0842 1.0849 1.33 2.0324 1.8379 1.2436 1.4068 1.4187 1.419 1.3878 1.0854 1.3877 1.0854 1.4016 1.0858 1.4016 1.0858 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 21 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 119.4227 121.2342 119.343 119.6818 120.7578 119.5604 116.8802 124.3522 118.7676 120.116 122.8636 117.0199 121.6199 121.9367 116.4434 121.1145 118.4071 120.4783 120.1053 117.0218 122.8725 118.7745 116.8885 124.336 121.1218 120.4826 118.3956 119.5765 119.6635 120.7599 119.4317 121.2478 119.32 121.6053 121.9469 116.4478 119.1964 111.9141 128.8713 119.2143 136.6809 120.4416 120.2275 119.3308 120.0089 119.1378 120.8533 120.0244 119.1168 120.8586 120.0744 119.9308 119.9948 120.0561 119.9209 120.0229 120.5047 119.7396 119.7556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A60 A61 A62 A63 23 24 23 24 24 25 24 25 25 26 25 26 17 32 17 32 -1 -1 -2 -2 180.4882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7008 178.4113 180.491 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 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 7 1 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 13 21 21 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 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 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 5 4 4 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 24 24 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 -0.0817 179.9264 179.9157 -0.0762 -179.891 0.0633 0.1115 -179.9342 -0.0774 -179.9934 179.9146 -0.0014 -179.9815 0.2736 -0.0605 -179.8055 179.9491 -0.1327 0.0345 179.9528 0.1454 -179.639 179.9049 0.1205 -0.2992 179.9484 0.1242 -179.9193 -0.0915 179.8843 179.9919 -0.0323 -0.1977 -179.8479 179.5736 -0.0766 179.9051 1.3188 0.1272 -178.4591 0.1732 -179.8031 179.7954 -0.1809 179.8073 -0.0981 0.1786 -179.7268 0.2171 179.9731 -179.6871 0.0688 179.7453 -0.1714 -0.0154 -179.9321 -0.0013 178.3141 -179.9221 -1.6067 177.4431 -0.9718 86.3626 -93.5841 -179.9049 0.0288 0.0085 179.9421 -179.8879 -0.0588 0.1986 -179.9724 -0.1665 179.8863 179.901 -0.0462 -0.246 179.8143 179.9281 -0.0117 0.121 -179.8248 -179.9319 0.1223 0.0875 -179.9667 -179.9728 -0.027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00789 0.01081 0.01396 0.01570 0.01604 0.01658 0.01715 0.01735 0.01791 0.01839 0.02008 0.02108 0.02204 0.02235 0.02322 0.02341 0.02360 0.02403 0.02537 0.02592 0.02665 0.02713 0.02738 0.02764 0.02775 0.02834 0.02847 0.02999 0.03055 0.03261 0.03735 0.04156 0.05516 0.06589 0.07264 0.08012 0.10926 0.11107 0.11152 0.11275 0.11684 0.11785 0.12048 0.12204 0.12393 0.12532 0.12593 0.12927 0.13057 0.13213 0.15592 0.16226 0.16549 0.18770 0.19294 0.19365 0.19378 0.19492 0.19958 0.20137 0.20235 0.20786 0.22470 0.24075 0.27094 0.28034 0.28938 0.29301 0.33276 0.34948 0.36261 0.36308 0.36411 0.36456 0.36489 0.36532 0.36563 0.36596 0.36680 0.36771 0.36829 0.36915 0.36981 0.37963 0.38135 0.39044 0.41828 0.41860 0.43153 0.44084 0.44604 0.44612 0.46996 0.48751 0.50265 0.51588 0.51719 0.52612 0.54588 0.58418 0.88181 1.48996 Angle between quadratic step and forces= 68.03 degrees. 1 2 0.00071928 0.00000032 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.61300 2.65968 2.04912 2.67313 2.05278 2.66785 2.71493 2.70956 2.56839 2.05020 2.51388 2.58011 2.05202 2.66766 2.56891 2.71483 2.67309 2.05211 2.05267 2.61306 2.65993 2.04891 2.05008 2.51331 3.84068 3.47314 2.35000 2.65846 2.68098 2.68153 2.62247 2.05117 2.62234 2.05116 2.64870 2.05184 2.64863 2.05193 2.05265 2.08432 2.11594 2.08293 2.08884 2.10762 2.08672 2.03994 2.17035 2.07289 2.09642 2.14437 2.04238 2.12267 2.12820 2.03232 2.11385 2.06659 2.10274 2.09623 2.04242 2.14453 2.07301 2.04009 2.17007 2.11397 2.10282 2.06639 2.08700 2.08852 2.10766 2.08448 2.11617 2.08253 2.12241 2.12838 2.03240 2.08037 1.95327 2.24923 2.08068 2.38553 2.10210 2.09837 2.08272 2.09455 2.07935 2.10929 2.09482 2.07898 2.10938 2.09569 2.09319 2.09430 2.09538 2.09302 2.09479 2.10320 2.08985 2.09013 3.15011 3.13637 3.11386 3.15016 -0.00143 3.14031 3.14012 -0.00133 -3.13969 0.00110 0.00195 -3.14044 -0.00135 -3.14148 3.14010 -0.00002 -3.14127 0.00478 -0.00106 -3.13820 3.14070 -0.00232 0.00060 3.14077 0.00254 -3.13529 3.13993 0.00210 -0.00522 3.14069 0.00217 -3.14018 -0.00160 3.13957 3.14145 -0.00056 -0.00345 -3.13894 3.13415 -0.00134 3.13994 0.02302 0.00222 -3.11470 0.00302 -3.13816 3.13802 -0.00316 3.13823 -0.00171 0.00312 -3.13682 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0.00061 0.00012 3.14068 -3.13964 -0.00107 0.00347 -3.14114 -0.00288 3.13965 3.13977 -0.00089 -0.00428 3.13835 3.14038 -0.00018 0.00210 -3.13854 -3.14043 0.00211 0.00152 -3.14103 -3.14111 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002959 0.000719 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.007521e-08 Grimme-D3 -0.0307416828 PCM (using non-symmetric T matrix) SMD-Coulomb. 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13.493865 10.960934 12.637550 8.491460 13.438239 10.706837 8.266374 8.873449 8.964521 7.287490 5.450060 4.206534 2.799739 2.416594 2.416275 1.401631 3.406694 1.401594 3.406471 0.000000 10.795284 11.752764 11.510071 10.213255 9.443627 12.621993 10.142728 11.384995 12.567591 11.509055 12.520402 10.471079 9.158082 13.606151 11.156109 12.790628 8.710722 13.514926 10.742901 8.348259 8.986984 9.134180 7.475183 5.727018 4.595820 3.416339 2.146727 3.893835 1.085785 2.486182 3.415779 4.979188 2.159891 0.000000 10.587556 11.551787 11.353109 10.101473 9.276896 12.473679 10.088046 11.330092 12.463383 11.505485 12.513690 10.525149 9.221049 13.430644 10.918260 12.565652 8.542288 13.413266 10.837451 8.470554 8.990674 9.019620 7.438949 5.718445 4.593500 3.416667 3.894329 2.146598 3.416023 4.979691 1.085835 2.486055 2.160198 4.309859 0.000000 11.648335 12.654623 12.453966 11.158649 10.297771 13.594957 11.114117 12.374724 13.560140 12.498966 13.515672 11.441638 10.117156 14.576693 11.961687 13.689628 9.510761 14.517964 11.696233 9.281787 9.947851 10.040560 8.373672 6.536271 5.292749 3.885954 3.397795 3.397650 2.157525 4.302102 2.157662 4.302153 1.086216 2.483268 2.483979 0.000000 0.5315115 0.1007355 0.0873365 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 381 381 381 381 381 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1076.68903903071 -1076.68903903 1 0.7674 1.002488346385e+03 -6.105946648405e+03 2.225066478948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 495387 IEndB= 495387 NGot= 1073741824 MDV= 1073419498 LenX= 1073419498 LenY= 1073263032 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. 0.7674 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-07 RMS, and 1.0D-06 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1073740720 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.74D-12 1.00D-08 XBig12= 2.50D+03 4.05D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.74D-12 1.00D-08 XBig12= 1.31D+03 1.57D+01. 108 vectors produced by pass 2 Test12= 4.74D-12 1.00D-08 XBig12= 1.87D+02 2.39D+00. 108 vectors produced by pass 3 Test12= 4.74D-12 1.00D-08 XBig12= 2.27D+00 2.63D-01. 108 vectors produced by pass 4 Test12= 4.74D-12 1.00D-08 XBig12= 2.59D-02 2.04D-02. 105 vectors produced by pass 5 Test12= 4.74D-12 1.00D-08 XBig12= 1.13D-04 1.07D-03. 41 vectors produced by pass 6 Test12= 4.74D-12 1.00D-08 XBig12= 4.50D-07 8.36D-05. 3 vectors produced by pass 7 Test12= 4.74D-12 1.00D-08 XBig12= 2.27D-09 5.83D-06. 3 vectors produced by pass 8 Test12= 4.74D-12 1.00D-08 XBig12= 8.69D-12 2.59D-07. 1 vectors produced by pass 9 Test12= 4.74D-12 1.00D-08 XBig12= 4.80D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 693 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 431.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 683.729 -230.500 449.036 65.761 -47.114 160.270 742.444 -196.515 551.292 62.244 -48.660 227.600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H 13 13 13 13 13 13 13 13 13 13 1 13 13 1 1 1 1 1 1 1 14 14 63 13 13 13 13 13 13 1 13 1 13 1 1 1 0.00275 -0.00060 0.00075 -0.00218 -0.00060 0.00014 -0.00236 0.00096 0.00016 -0.00066 0.00009 0.00288 -0.00094 0.00011 0.00022 0.00009 0.00101 0.00013 0.00025 0.00103 0.06552 0.05782 0.00004 0.00304 0.02097 -0.00820 0.01237 0.01239 -0.00911 -0.00142 -0.00913 -0.00142 0.01768 0.00057 0.00057 -0.00198 3.08892 -0.67107 0.84623 -2.45214 -0.67162 0.15939 -2.65597 1.07584 0.17511 -0.73797 0.41740 3.23803 -1.05670 0.50090 0.97474 0.38336 4.50253 0.57576 1.10497 4.60921 21.17024 18.68092 0.04938 3.41556 23.57538 -9.21704 13.90697 13.92572 -10.24616 -6.34692 -10.26337 -6.35316 19.87021 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