Gaussian 09 GINC-KIMIK2184 EGARCIAP Opt freq EM64L-G09RevD.01 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 35 35 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 240.21399999999988 1 1 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0068,-.0025,-.0789;-.0165,-1.1736,-.9558;-.0132,-.73,-2.3065;-.1476,-2.533,-.6569;-.0731,-1.6256,-3.3531;-.1923,-3.4539,-1.709;-.2397,-2.8892,.361;-.1463,-2.9876,-3.0183;-.0779,-1.3173,-4.3907;-.2772,-4.5152,-1.5167;-.0096,-.0078,1.3368;-.6708,1.0209,2.0748;.6517,-1.0414,2.0668;-.6833,.9952,3.4525;-1.2464,1.7728,1.549;.6679,-1.0244,3.4455;1.2223,-1.7928,1.5351;-.0037,-.0154,4.1685;-1.2304,1.7574,3.9982;1.2116,-1.7933,3.985;.0097,1.1754,-.9467;.1356,2.5328,-.6368;.0204,.7418,-2.3006;.1896,3.4614,-1.6818;.2165,2.8823,.3845;.0901,1.645,-3.34;.1575,3.0046,-2.9948;.1058,1.3441,-4.3796;.2703,4.5214,-1.4809;.0239,.0053,5.6658;.7971,.7082,6.0072;-.9289,.3538,6.0763;.2608,-.9771,6.0825;.2049,3.7238,-3.7856;-.1878,-3.701,-3.8146; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-142456.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) nosymm e 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-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 Opt freq 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 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 (Enter /mnt/data/applications/G09/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 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.4631 1.4157 1.4631 1.4217 1.398 1.3787 1.4722 1.3989 1.0824 1.4045 1.0824 1.3906 1.0819 1.07 1.4283 1.4278 1.378 1.0831 1.379 1.0831 1.4127 1.0854 1.4113 1.0853 1.4977 1.398 1.4217 1.399 1.0825 1.3787 1.3906 1.0819 1.4044 1.0824 1.07 1.0992 1.0944 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.6077 106.7974 126.5948 108.6411 130.6046 120.4475 121.224 107.9502 130.7997 118.8401 121.9382 119.204 116.8217 122.8778 120.2959 119.0914 120.9716 119.9302 123.4644 118.1141 118.4105 120.9953 120.8702 118.1344 120.4922 119.6738 119.5714 120.5141 119.6877 119.553 121.0426 119.6146 119.3407 121.0244 119.6149 119.3588 118.7331 120.3763 120.8784 130.6333 108.6279 120.431 118.8427 121.9612 119.179 107.9709 130.7718 121.2328 119.1025 120.9628 119.9284 116.8322 122.865 120.2987 123.4482 118.4259 118.1158 109.4033 111.2999 111.8799 106.9917 107.6939 109.3875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 179.8471 6.3364 -0.2852 -173.7958 -146.8349 33.296 33.3228 -146.5463 -173.9425 -0.4433 5.9253 179.4244 -177.4522 0.8795 -3.1645 175.1673 176.7451 -1.7138 3.8808 -174.578 0.4177 179.6392 -177.4857 1.7358 -1.158 177.0164 176.9574 -4.8682 -1.9346 179.0177 176.5671 -2.4806 1.5853 -179.6421 -177.6575 1.1152 -0.8317 -179.6009 178.2262 -0.543 179.0669 4.9778 -1.0604 -175.1495 178.6572 4.3701 -1.2156 -175.5027 2.4056 -177.0591 176.5007 -2.964 2.1646 -177.3296 176.4594 -3.0348 -1.4685 177.2705 177.9976 -3.2634 -0.839 -179.5714 178.6564 -0.076 -80.8269 37.199 159.9182 97.8847 -144.0894 -21.3702 176.721 -1.7642 3.8687 -174.6165 0.9788 -177.4044 175.2599 -3.1232 -1.9377 178.9756 176.5903 -2.4964 -177.6037 1.6626 0.3654 179.6316 -0.8424 -179.6682 178.2539 -0.5719 1.6236 -179.5472 -177.6626 1.1666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 0.10000e-02 0.10000e-05 F 35 1.00e+00 60 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 3.16D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Berny optimization. local minimum Step number 7 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00793 0.01384 0.01425 0.01482 0.01664 0.01732 0.01759 0.01813 0.01819 0.01872 0.01930 0.02000 0.02054 0.02089 0.02103 0.02104 0.02108 0.02120 0.02134 0.02135 0.02159 0.02162 0.02169 0.02178 0.02183 0.02191 0.02235 0.02239 0.02737 0.03364 0.07076 0.07399 0.13503 0.15693 0.15959 0.15988 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16010 0.16037 0.16094 0.16351 0.20187 0.21996 0.22005 0.22086 0.22620 0.23027 0.23817 0.24418 0.24883 0.24891 0.24993 0.25000 0.25857 0.29603 0.32009 0.32809 0.33773 0.34304 0.34470 0.35350 0.35357 0.35376 0.35544 0.35611 0.35675 0.35706 0.35712 0.35751 0.35768 0.35908 0.37230 0.37563 0.37897 0.38331 0.39763 0.40172 0.41220 0.41345 0.42648 0.42912 0.43663 0.43873 0.44643 0.45144 0.45470 0.46371 0.46776 0.47062 0.47249 0.48627 0.48790 0.52693 -1.16575238e-08 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 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 D89 D90 D91 D92 D93 D94 2.74558 2.70224 2.74574 2.69074 2.64579 2.60574 2.78940 2.64606 2.04796 2.66886 2.05080 2.63708 2.04972 2.05163 2.68500 2.68355 2.61307 2.04808 2.61506 2.04802 2.66211 2.05207 2.65963 2.05188 2.83912 2.64583 2.69073 2.64606 2.04801 2.60577 2.63709 2.04973 2.66879 2.05080 2.05163 2.07573 2.06851 2.06636 2.20475 1.87435 2.20408 1.89552 2.28134 2.10216 2.10762 1.87963 2.29557 2.07036 2.11868 2.09391 2.06509 2.11887 2.09915 2.10115 2.08857 2.09334 2.11847 2.07867 2.08582 2.10991 2.10937 2.06391 2.10294 2.08812 2.08885 2.10304 2.08877 2.08845 2.11354 2.08550 2.08412 2.11351 2.08543 2.08424 2.06863 2.10327 2.11110 2.28149 1.89546 2.10209 2.07037 2.11880 2.09379 1.87967 2.29548 2.10769 2.10120 2.08857 2.09330 2.06511 2.11885 2.09916 2.11842 2.08584 2.07871 1.91795 1.94246 1.94998 1.86946 1.87885 1.90230 3.13800 0.09637 -0.00483 -3.04645 -2.50903 0.63250 0.63401 -2.50764 -3.04756 -0.00577 0.09281 3.13459 -3.10273 0.01317 -0.04900 3.06690 3.09175 -0.02650 0.06009 -3.05816 0.00665 3.13554 -3.10224 0.02665 -0.01672 3.09577 3.09537 -0.07532 -0.03039 3.12826 3.08820 -0.03634 0.02342 -3.14066 -3.10562 0.01349 -0.01155 -3.13057 3.11294 -0.00608 3.12526 0.07078 -0.01628 -3.07075 3.12307 0.06389 -0.01858 -3.07776 0.03725 -3.09789 3.09168 -0.04345 0.03303 -3.10372 3.09222 -0.04453 -0.02295 3.09815 3.11219 -0.04990 -0.01239 -3.13339 3.12437 0.00337 -1.41289 0.65500 2.78596 1.70771 -2.50759 -0.37663 3.09157 -0.02720 0.05973 -3.05903 0.01375 -3.10248 3.06764 -0.04860 -0.03029 3.12815 3.08881 -0.03594 -3.10286 0.02618 0.00647 3.13551 -0.01144 -3.13066 3.11326 -0.00596 0.02334 -3.14053 -3.10585 0.01346 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00001 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 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00003 0.00006 -0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00004 0.00003 -0.00004 -0.00003 0.00004 -0.00001 0.00006 -0.00003 -0.00004 -0.00003 -0.00011 -0.00011 -0.00010 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00004 0.00000 -0.00006 0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00002 -0.00001 -0.00005 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00012 0.00011 0.00011 0.00023 0.00001 0.00013 -0.00012 -0.00012 -0.00004 -0.00003 -0.00006 -0.00008 -0.00004 -0.00007 0.00007 0.00006 0.00005 0.00004 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00005 -0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00009 -0.00008 -0.00002 0.00001 0.00010 0.00012 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00006 -0.00006 0.00005 -0.00003 0.00007 -0.00001 -0.00004 0.00004 -0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00011 -0.00010 -0.00010 -0.00002 -0.00001 -0.00003 -0.00001 0.00006 0.00003 0.00006 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00000 2.74561 2.70224 2.74574 2.69075 2.64580 2.60573 2.78938 2.64606 2.04796 2.66888 2.05081 2.63708 2.04974 2.05166 2.68500 2.68356 2.61307 2.04809 2.61506 2.04802 2.66211 2.05207 2.65963 2.05188 2.83912 2.64582 2.69072 2.64605 2.04801 2.60576 2.63710 2.04974 2.66882 2.05082 2.05165 2.07573 2.06851 2.06636 2.20481 1.87434 2.20404 1.89552 2.28134 2.10217 2.10761 1.87964 2.29558 2.07034 2.11869 2.09391 2.06513 2.11885 2.09913 2.10119 2.08853 2.09334 2.11842 2.07870 2.08585 2.10989 2.10941 2.06389 2.10295 2.08811 2.08885 2.10305 2.08876 2.08844 2.11354 2.08550 2.08412 2.11351 2.08543 2.08423 2.06862 2.10327 2.11110 2.28146 1.89547 2.10211 2.07035 2.11880 2.09381 1.87967 2.29550 2.10766 2.10124 2.08853 2.09330 2.06514 2.11883 2.09915 2.11837 2.08587 2.07873 1.91796 1.94246 1.94998 1.86946 1.87884 1.90229 3.13804 0.09640 -0.00470 -3.04634 -2.50892 0.63273 0.63402 -2.50751 -3.04768 -0.00588 0.09277 3.13456 -3.10278 0.01308 -0.04904 3.06683 3.09182 -0.02645 0.06014 -3.05812 0.00665 3.13553 -3.10220 0.02667 -0.01671 3.09582 3.09535 -0.07530 -0.03042 3.12823 3.08818 -0.03635 0.02344 -3.14064 -3.10559 0.01352 -0.01156 -3.13057 3.11293 -0.00608 3.12529 0.07083 -0.01637 -3.07083 3.12305 0.06390 -0.01849 -3.07763 0.03726 -3.09789 3.09169 -0.04347 0.03300 -3.10375 3.09216 -0.04459 -0.02290 3.09811 3.11226 -0.04991 -0.01243 -3.13335 3.12433 0.00341 -1.41291 0.65498 2.78595 1.70760 -2.50770 -0.37673 3.09154 -0.02720 0.05970 -3.05905 0.01382 -3.10245 3.06770 -0.04857 -0.03028 3.12816 3.08880 -0.03595 -3.10291 0.02615 0.00646 3.13552 -0.01142 -3.13068 3.11328 -0.00597 0.02333 -3.14052 -3.10588 0.01347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.000575 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.221417e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.4529 1.43 1.453 1.4239 1.4001 1.3789 1.4761 1.4002 1.0837 1.4123 1.0852 1.3955 1.0847 1.0857 1.4208 1.4201 1.3828 1.0838 1.3838 1.0838 1.4087 1.0859 1.4074 1.0858 1.5024 1.4001 1.4239 1.4002 1.0838 1.3789 1.3955 1.0847 1.4123 1.0852 1.0857 1.0984 1.0946 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.3229 107.3924 126.2847 108.6053 130.711 120.4451 120.7579 107.695 131.5265 118.6227 121.3917 119.9721 118.3212 121.4026 120.2722 120.3869 119.6663 119.9396 121.3796 119.0991 119.5088 120.8888 120.8579 118.2532 120.4894 119.6406 119.6824 120.4952 119.6776 119.6595 121.0971 119.4906 119.4112 121.0953 119.4862 119.4179 118.5239 120.5083 120.9572 130.7197 108.6017 120.4408 118.6236 121.3983 119.9651 107.6972 131.5212 120.7615 120.3899 119.6661 119.937 118.322 121.4009 120.2732 121.3767 119.5099 119.1013 109.8907 111.2945 111.7254 107.1123 107.6502 108.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 179.794 5.5218 -0.2765 -174.5487 -143.7571 36.2394 36.3264 -143.6771 -174.612 -0.3306 5.3175 179.599 -177.7732 0.7544 -2.8074 175.7202 177.144 -1.5186 3.4429 -175.2197 0.3808 179.653 -177.7454 1.5268 -0.9582 177.3743 177.3517 -4.3158 -1.7412 179.2358 176.9409 -2.082 1.3419 -179.9464 -177.9388 0.7729 -0.662 -179.3686 178.3583 -0.3483 179.064 4.0557 -0.9326 -175.941 178.9385 3.6608 -1.0648 -176.3426 2.1342 -177.4957 177.1405 -2.4895 1.8927 -177.8301 177.1713 -2.5516 -1.3151 177.5107 178.3151 -2.859 -0.7098 -179.5301 179.0132 0.1929 -80.9524 37.5286 159.6239 97.8446 -143.6744 -21.5791 177.1337 -1.5582 3.4222 -175.2696 0.788 -177.7591 175.7628 -2.7843 -1.7353 179.2299 176.9758 -2.059 -177.7805 1.5003 0.3707 179.6515 -0.6554 -179.3735 178.3769 -0.3413 1.3374 -179.9394 -177.9518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0308456150 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 240.21399999999988 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3.777322 4.467214 2.872712 4.946435 4.028457 5.253237 5.143296 5.865753 0.000000 2.593397 3.717735 3.672427 5.068813 4.981412 6.087251 5.509106 6.047705 5.378641 7.106039 3.215547 3.226610 4.480182 4.459550 2.735173 5.417829 4.920854 5.436149 4.915962 6.391382 1.400112 0.000000 2.336335 2.341779 1.476085 3.672388 2.603641 4.244759 4.508655 3.831221 2.928537 5.327562 3.720499 4.443273 4.754802 5.810347 4.185068 6.047998 4.742259 6.519826 6.509230 6.879958 1.423874 2.451085 0.000000 3.813137 4.690500 4.244731 6.087211 5.373777 6.923463 6.670938 6.623162 5.497861 7.988069 4.599315 4.580723 5.846853 5.778949 3.955527 6.806683 6.205991 6.804500 6.122835 7.764516 2.408177 1.400233 2.793266 0.000000 2.918052 4.263260 4.508866 5.509326 5.865589 6.671189 5.757385 6.815141 6.358749 7.630436 3.032145 2.683268 4.242530 3.721972 2.226178 4.942104 4.862170 4.753029 4.074984 5.935775 2.171616 1.083760 3.441153 2.156642 0.000000 3.644581 3.697710 2.603602 4.981382 3.305239 5.373804 5.865394 4.691140 3.162379 6.453137 4.961463 5.504116 6.050632 6.870275 5.071019 7.307278 6.054700 7.688841 7.459314 8.158241 2.436647 2.839187 1.378914 2.448289 3.921921 0.000000 4.209498 4.677994 3.831195 6.047685 4.691120 6.623183 6.814933 6.054685 4.569443 7.707569 5.303447 5.541054 6.502161 6.838617 4.954639 7.623090 6.678496 7.796627 7.273077 8.537711 2.777273 2.425909 2.396598 1.395489 3.405438 1.412264 0.000000 4.488762 4.243619 2.928428 5.378566 3.162313 5.497841 6.358541 4.569418 2.669671 6.540471 5.869339 6.502785 6.878236 7.877079 6.089203 8.184106 6.766082 8.650319 8.490782 8.987509 3.429958 3.924029 2.153722 3.426957 5.006307 1.085239 2.171984 0.000000 4.728342 5.716746 5.327549 7.106023 6.453120 7.988091 7.630204 7.707566 6.540493 9.046597 5.323139 5.084334 6.560083 6.139353 4.393342 7.383855 7.004053 7.226360 6.329606 8.350288 3.393503 2.154204 3.877741 1.084670 2.478626 3.426834 2.152826 4.315872 0.000000 5.763775 6.731795 8.017217 6.814436 9.167794 8.148679 6.035062 9.210813 10.141755 8.469294 4.333858 3.803513 3.807642 2.527964 4.665213 2.532466 4.669851 1.502395 2.727610 2.735109 6.721567 6.791614 8.011722 8.122656 6.005153 9.156808 9.190813 10.133550 8.436387 0.000000 6.208010 7.278810 8.499947 7.487392 9.704250 8.842348 6.778400 9.841715 10.641587 9.221497 4.806373 4.226048 4.327168 2.976632 5.034216 3.102303 5.157870 2.141652 3.048728 3.250106 7.025029 6.921385 8.362953 8.188852 6.042590 9.427886 9.336116 10.435870 8.391887 1.098428 0.000000 6.252071 7.249516 8.506819 7.348411 9.664951 8.676734 6.572289 9.727350 10.623786 8.994898 4.845721 4.074696 4.535106 2.718181 4.767908 3.371203 5.468545 2.156344 2.535385 3.681438 7.147351 7.155121 8.453722 8.452497 6.343251 9.567817 9.550700 10.556477 8.716662 1.094608 1.764166 0.000000 6.259499 7.051754 8.405815 6.929009 9.463011 8.189921 6.043580 9.350905 10.480575 8.378823 4.852980 4.577342 4.041915 3.419487 5.517520 2.670431 4.725803 2.160807 3.749321 2.445117 7.356842 7.575523 8.568470 8.938025 6.862090 9.781524 9.932951 10.712623 9.322707 1.093472 1.769346 1.781278 0.000000 5.293376 5.702055 4.743325 7.049764 5.432351 7.527540 7.856086 6.833217 5.123908 8.608869 6.381266 6.563986 7.577726 7.835576 5.922235 8.685896 7.739897 8.827260 8.207696 9.598219 3.862924 3.405314 3.377514 2.149097 4.295471 2.159766 1.085673 2.487439 2.471576 10.196806 10.299655 10.537234 10.964853 0.000000 5.293237 3.862836 3.377507 3.405280 2.159776 2.149081 4.295487 1.085677 2.487422 2.471594 6.381708 7.579791 6.563197 8.687689 7.740251 7.836689 5.917662 8.830456 9.599224 8.206233 5.702034 7.049782 4.743354 7.527514 7.856291 5.432369 6.833207 5.123884 8.608860 10.219277 10.869957 10.733927 10.310667 7.517207 0.000000 0.5286268 0.2560029 0.1767081 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 MxSgAt= 35 MxSgA2= 35. 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. NBasis= 330 RedAO= T EigKep= 3.12D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 MxSgAt= 35 MxSgA2= 35. 1 2.13299783e-02 2.96282326e-02 3.76884896e-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 6 6 6 6 6 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 6 1 1 6 1 1 1 1 1 0.000009517 0.000022507 -0.013862641 -0.000969630 0.003355461 0.003451118 0.000034023 0.003561435 -0.001550820 -0.000491870 -0.004023478 0.002779128 0.000276478 0.000381598 0.007608918 0.000703125 0.007177020 0.000935062 0.000084016 0.001022225 0.001362782 0.000107819 -0.003788902 -0.002814895 0.000099114 0.001778409 -0.000975441 -0.000182325 -0.001242914 0.001471604 0.000120739 -0.000136304 0.009712474 0.000910346 -0.004119156 -0.003982166 -0.000934723 0.004257893 -0.004057880 0.001650236 -0.002489763 0.003621155 0.000233427 0.000053660 -0.000355933 -0.001654107 0.002484433 0.003689676 -0.000215004 -0.000070059 -0.000328834 -0.000294107 -0.000312917 -0.003358548 0.000024912 0.000260384 0.000264656 -0.000053087 -0.000254745 0.000246829 0.000960487 -0.003344483 0.003413755 0.000477858 0.004020277 0.002836476 -0.000020752 -0.003554025 -0.001655753 -0.000726537 -0.007173270 0.000910859 -0.000124643 -0.001079642 0.001319956 -0.000386055 -0.000457590 0.007563371 -0.000106186 0.003807714 -0.002763886 -0.000092261 -0.001772040 -0.001014614 0.000174122 0.001242632 0.001481354 0.000781122 0.001108784 0.001258318 -0.000204999 -0.000321742 0.000444665 -0.000089793 -0.000337310 0.000284647 -0.000218572 -0.000134910 0.000248434 0.000795505 0.008236763 -0.009050716 -0.000678196 -0.008157947 -0.009133113 0.013862641 0.003282847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.033000548562 -771.033001119939 -0.000000571377 -771.033001124142 -0.000000004203 -771.033001128993 -0.000000004850 -771.033001129245 -0.000000000252 -771.033001129317 -0.000000000072 -771.033001129280 0.000000000036 -771.033001129 7 7.634206498079e+02 -4.476620581153e+03 1.586583101840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1510161500. IVT= 602900 IEndB= 602900 NGot= 5502926848 MDV= 4010897529 LenX= 4010897529 LenY= 4010788188 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT6855.200S 2024-05-23T09:52:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.023151 0.078821 0.076775 -0.177447 -0.178231 -0.131800 0.189126 -0.122551 0.186521 0.180669 0.096626 -0.146099 -0.145238 -0.178450 0.192935 -0.182072 0.193132 0.191577 0.178405 0.178793 0.079070 -0.177427 0.076401 -0.131754 0.189015 -0.178130 -0.122548 0.186471 0.180626 -0.537863 0.200285 0.189014 0.185102 0.178549 0.178544 1.00000 -10.23584 -10.23555 -10.23436 -10.23436 -10.23339 -10.23302 -10.23249 -10.23247 -10.22590 -10.22589 -10.22090 -10.22089 -10.21930 -10.21916 -10.19855 -0.93783 -0.89542 -0.88057 -0.84718 -0.81760 -0.79277 -0.78545 -0.77649 -0.75149 -0.73856 -0.69676 -0.66431 -0.64491 -0.62961 -0.62311 -0.60603 -0.59477 -0.55368 -0.53108 -0.53095 -0.49977 -0.49761 -0.48645 -0.47828 -0.47201 -0.46315 -0.45393 -0.45191 -0.45006 -0.43971 -0.43775 -0.43663 -0.40545 -0.39745 -0.39516 -0.38812 -0.38510 -0.37852 -0.37646 -0.36318 -0.36296 -0.33525 -0.31432 -0.28662 -0.28252 -0.27357 -0.25259 -0.16429 -0.05944 -0.04399 -0.03420 -0.03005 0.00716 0.02346 0.08141 0.08814 0.09137 0.10568 0.11259 0.11907 0.12105 0.13022 0.14227 0.14532 0.15662 0.15923 0.16364 0.16616 0.17722 0.18535 0.18970 0.19920 0.20217 0.21828 0.22636 0.23140 0.24344 0.24829 0.26821 0.28323 0.28440 0.29152 0.30205 0.33701 0.34402 0.35175 0.36115 0.38048 0.38596 0.45115 0.45283 0.47100 0.47491 0.48672 0.49319 0.49609 0.50559 0.51055 0.51151 0.52474 0.52691 0.52942 0.53176 0.54016 0.55056 0.55168 0.55407 0.55963 0.56847 0.56992 0.57294 0.58136 0.58495 0.58789 0.58931 0.59517 0.60597 0.60683 0.60731 0.61268 0.61830 0.61873 0.63172 0.66356 0.66784 0.67938 0.69085 0.70895 0.71853 0.72802 0.74439 0.76180 0.77091 0.77440 0.78348 0.80091 0.81003 0.81973 0.81997 0.83118 0.83463 0.84221 0.84466 0.85310 0.86113 0.87775 0.88324 0.89056 0.89218 0.89323 0.90003 0.92071 0.94231 0.94316 0.95664 0.95922 0.96814 0.97225 0.98493 0.99106 1.01069 1.03213 1.05370 1.06054 1.07034 1.08893 1.10683 1.11352 1.14452 1.16076 1.16497 1.17542 1.18091 1.19485 1.20717 1.21471 1.21766 1.23772 1.28086 1.29133 1.31829 1.33161 1.36331 1.37357 1.38865 1.40614 1.40830 1.40894 1.41374 1.41652 1.43731 1.44273 1.44483 1.45867 1.46105 1.46428 1.46723 1.49547 1.54089 1.54830 1.56552 1.57823 1.62614 1.66020 1.70514 1.73499 1.73531 1.74373 1.75840 1.77153 1.80116 1.81501 1.81893 1.83079 1.84712 1.86913 1.87741 1.88213 1.88376 1.89189 1.90193 1.91839 1.93780 1.93880 1.94998 1.96214 1.97473 2.00755 2.00927 2.04362 2.05332 2.06159 2.07514 2.10419 2.10779 2.11217 2.12946 2.14774 2.16237 2.17359 2.17748 2.19395 2.20346 2.21251 2.22056 2.24131 2.24250 2.25865 2.26336 2.28870 2.30347 2.30685 2.32724 2.32826 2.37187 2.37664 2.40324 2.40389 2.47240 2.49471 2.51456 2.56375 2.58311 2.60356 2.60540 2.60937 2.62693 2.63437 2.63891 2.64861 2.66528 2.67655 2.71515 2.72507 2.75085 2.75542 2.78203 2.81322 2.83278 2.83659 2.89199 2.91264 2.95014 2.96288 3.11741 3.13981 3.28416 3.31619 3.39266 3.47846 4.03064 4.04747 4.05648 4.06276 4.06517 4.09346 4.09634 4.10613 4.13572 4.15615 4.22652 4.27108 4.30279 4.31534 4.36432 4.40405 4.45810 4.63810 4.77799 4.77991 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.021419 0.073623 0.087279 -0.166100 -0.187892 -0.138209 0.191315 -0.117114 0.185337 0.180131 0.097692 -0.149978 -0.149080 -0.180528 0.190354 -0.184225 0.190502 0.191417 0.176241 0.176524 0.073585 -0.166095 0.087188 -0.138165 0.191263 -0.187811 -0.117157 0.185312 0.180097 -0.537026 0.198065 0.187091 0.183302 0.185812 0.185831 1.00000 1.83180880e-02 2.80472173e-02 1.23696043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0466 0.0713 0.3144 0.3257 -114.2409 -75.3518 -51.5302 -2.0021 0.2051 0.4269 -33.8666 5.0225 28.8441 -2.0021 0.2051 0.4269 -0.5816 -0.1441 48.7762 0.5258 0.5286 16.3972 1.5503 2.1248 -50.2352 -17.5785 -221.4601 -2022.1912 -3960.7306 -20.0186 -2.9939 22.5735 -2.3408 6.2950 14.2372 -486.3448 -929.6334 -1040.9222 3.4311 2.5879 -27.9193 0 -771.0330011 4.321E-9 7.333E-6 -25.1790007,3.7340965,21.4449042,-1.4884823,0.1524673,0.3174166 C01 [X(C20H15)] 0.0171879 0.0274734 0.1267463 0.000017679 0.000002992 0.000013982 -0.000006264 -0.000006432 -0.000014990 0.000001516 0.000011835 -0.000004254 -0.000003801 -0.000011459 0.000005921 0.000004469 0.000007453 0.000019233 0.000007905 0.000019756 -0.000000251 0.000000091 -0.000001607 -0.000006783 0.000003438 -0.000014649 -0.000004537 0.000001047 0.000000520 -0.000004163 0.000006157 -0.000005006 0.000003670 -0.000010333 0.000000831 -0.000014638 0.000005861 -0.000003036 0.000007851 0.000005014 0.000005225 0.000014904 -0.000002891 0.000000657 -0.000003643 -0.000003334 0.000002209 -0.000004884 0.000004883 0.000000008 -0.000004764 0.000007198 0.000006571 0.000003249 -0.000004871 -0.000002167 0.000002349 -0.000001373 -0.000000949 0.000000195 0.000001335 0.000001353 0.000000590 -0.000004553 0.000004808 -0.000013287 -0.000008646 0.000004141 0.000011773 0.000000427 -0.000011449 -0.000003937 -0.000005231 -0.000019987 -0.000002525 -0.000004295 -0.000002243 0.000001282 -0.000003147 -0.000010672 0.000019225 -0.000001223 0.000015530 -0.000004168 -0.000001926 -0.000001388 -0.000004226 -0.000005218 0.000004514 0.000003520 0.000000165 0.000001256 -0.000000037 -0.000000353 0.000001165 0.000001181 0.000000188 -0.000000071 0.000000119 0.000001081 0.000000701 0.000000408 -0.000005249 0.000007659 -0.000009419 0.000004252 -0.000008066 -0.000008948 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0031,-.0021,-.0936;-.0282,-1.1695,-.9582;-.022,-.7317,-2.313;-.1608,-2.5294,-.6527;-.0882,-1.6403,-3.3481;-.2131,-3.4514,-1.7052;-.2443,-2.8723,.372;-.1705,-3.0138,-3.0296;-.0898,-1.3179,-4.3843;-.3032,-4.5102,-1.4875;-.0047,-.0069,1.3363;-.7043,.9899,2.0683;.6932,-1.0083,2.0621;-.7163,.9663,3.4509;-1.2984,1.7257,1.539;.7049,-.9931,3.4458;1.2833,-1.7445,1.5289;-.0028,-.0142,4.168;-1.2897,1.712,3.9933;1.2729,-1.7461,3.9838;.0255,1.1717,-.9496;.1557,2.5295,-.6337;.0262,.7436,-2.3076;.2128,3.4589,-1.6794;.2332,2.8652,.3938;.0973,1.6597,-3.3358;.1773,3.0308,-3.0072;.1041,1.3447,-4.3742;.301,4.5162,-1.4537;.0205,.0056,5.6701;.764,.7332,6.0228;-.948,.3111,6.0787;.2894,-.9702,6.0836;.2328,3.7631,-3.8068;-.2224,-3.7403,-3.8348; Gaussian 09 GINC-KIMIK2184 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0031,-.0021,-.0936;-.0282,-1.1695,-.9582;-.022,-.7317,-2.313;-.1608,-2.5294,-.6527;-.0882,-1.6403,-3.3481;-.2131,-3.4514,-1.7052;-.2443,-2.8723,.372;-.1705,-3.0138,-3.0296;-.0898,-1.3179,-4.3843;-.3032,-4.5102,-1.4875;-.0047,-.0069,1.3363;-.7043,.9899,2.0683;.6932,-1.0083,2.0621;-.7163,.9663,3.4509;-1.2984,1.7256,1.539;.7049,-.9931,3.4458;1.2833,-1.7445,1.5289;-.0028,-.0142,4.168;-1.2897,1.712,3.9933;1.2729,-1.7461,3.9838;.0255,1.1717,-.9496;.1557,2.5295,-.6337;.0262,.7436,-2.3076;.2128,3.4589,-1.6794;.2332,2.8652,.3938;.0973,1.6597,-3.3358;.1773,3.0308,-3.0072;.1041,1.3447,-4.3742;.301,4.5162,-1.4537;.0205,.0056,5.6701;.764,.7332,6.0228;-.948,.3111,6.0787;.2894,-.9702,6.0836;.2328,3.7631,-3.8068;-.2224,-3.7403,-3.8348; Opt freq 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-142457.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 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.4529 1.43 1.453 1.4239 1.4001 1.3789 1.4761 1.4002 1.0837 1.4123 1.0852 1.3955 1.0847 1.0857 1.4208 1.4201 1.3828 1.0838 1.3838 1.0838 1.4087 1.0859 1.4074 1.0858 1.5024 1.4001 1.4239 1.4002 1.0838 1.3789 1.3955 1.0847 1.4123 1.0852 1.0857 1.0984 1.0946 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.3229 107.3924 126.2847 108.6053 130.711 120.4451 120.7579 107.695 131.5265 118.6227 121.3917 119.9721 118.3212 121.4026 120.2722 120.3869 119.6663 119.9396 121.3796 119.0991 119.5088 120.8888 120.8579 118.2532 120.4894 119.6406 119.6824 120.4952 119.6776 119.6595 121.0971 119.4906 119.4112 121.0953 119.4862 119.4179 118.5239 120.5083 120.9572 130.7197 108.6017 120.4408 118.6236 121.3983 119.9651 107.6972 131.5212 120.7615 120.3899 119.6661 119.937 118.322 121.4009 120.2732 121.3767 119.5099 119.1013 109.8907 111.2945 111.7254 107.1123 107.6502 108.9935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 179.794 5.5218 -0.2765 -174.5487 -143.7571 36.2394 36.3264 -143.6771 -174.612 -0.3306 5.3175 179.599 -177.7732 0.7544 -2.8074 175.7202 177.144 -1.5186 3.4429 -175.2197 0.3808 179.653 -177.7454 1.5268 -0.9582 177.3743 177.3517 -4.3158 -1.7412 179.2358 176.9409 -2.082 1.3419 -179.9464 -177.9388 0.7729 -0.662 -179.3686 178.3583 -0.3483 179.064 4.0557 -0.9326 -175.941 178.9385 3.6608 -1.0648 -176.3426 2.1342 -177.4957 177.1405 -2.4895 1.8927 -177.8301 177.1713 -2.5516 -1.3151 177.5107 178.3151 -2.859 -0.7098 -179.5301 179.0132 0.1929 -80.9524 37.5286 159.6239 97.8446 -143.6744 -21.5791 177.1337 -1.5582 3.4222 -175.2696 0.788 -177.7591 175.7628 -2.7843 -1.7353 179.2299 176.9758 -2.059 -177.7805 1.5003 0.3707 179.6515 -0.6554 -179.3735 178.3769 -0.3413 1.3374 -179.9394 -177.9518 0.7714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00926 0.00987 0.01196 0.01323 0.01409 0.01579 0.01620 0.01687 0.01689 0.01719 0.01832 0.02060 0.02099 0.02119 0.02244 0.02264 0.02363 0.02366 0.02410 0.02452 0.02613 0.02632 0.02697 0.02790 0.02804 0.02811 0.02884 0.03076 0.03195 0.05646 0.05969 0.11085 0.11398 0.11410 0.11892 0.11943 0.12274 0.12316 0.12525 0.12567 0.12586 0.12623 0.12750 0.13188 0.14509 0.15278 0.15641 0.16713 0.17767 0.18282 0.18923 0.19128 0.19185 0.19329 0.19448 0.20126 0.20176 0.20262 0.21928 0.23095 0.26504 0.28585 0.29430 0.29767 0.30224 0.31705 0.33456 0.33866 0.34342 0.34941 0.35682 0.36083 0.36270 0.36448 0.36461 0.36468 0.36590 0.36652 0.36721 0.36723 0.36800 0.36873 0.37286 0.39834 0.39953 0.41175 0.41360 0.42927 0.44052 0.44572 0.45150 0.45200 0.46379 0.47333 0.47937 0.51174 0.51342 0.51821 Angle between quadratic step and forces= 85.50 degrees. 1 2 0.00049808 0.00000046 0.00000044 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 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 D89 D90 D91 D92 D93 D94 2.74558 2.70224 2.74574 2.69074 2.64579 2.60574 2.78940 2.64606 2.04796 2.66886 2.05080 2.63708 2.04972 2.05163 2.68500 2.68355 2.61307 2.04808 2.61506 2.04802 2.66211 2.05207 2.65963 2.05188 2.83912 2.64583 2.69073 2.64606 2.04801 2.60577 2.63709 2.04973 2.66879 2.05080 2.05163 2.07573 2.06851 2.06636 2.20475 1.87435 2.20408 1.89552 2.28134 2.10216 2.10762 1.87963 2.29557 2.07036 2.11868 2.09391 2.06509 2.11887 2.09915 2.10115 2.08857 2.09334 2.11847 2.07867 2.08582 2.10991 2.10937 2.06391 2.10294 2.08812 2.08885 2.10304 2.08877 2.08845 2.11354 2.08550 2.08412 2.11351 2.08543 2.08424 2.06863 2.10327 2.11110 2.28149 1.89546 2.10209 2.07037 2.11880 2.09379 1.87967 2.29548 2.10769 2.10120 2.08857 2.09330 2.06511 2.11885 2.09916 2.11842 2.08584 2.07871 1.91795 1.94246 1.94998 1.86946 1.87885 1.90230 3.13800 0.09637 -0.00483 -3.04645 -2.50903 0.63250 0.63401 -2.50764 -3.04756 -0.00577 0.09281 3.13459 -3.10273 0.01317 -0.04900 3.06690 3.09175 -0.02650 0.06009 -3.05816 0.00665 3.13554 -3.10224 0.02665 -0.01672 3.09577 3.09537 -0.07532 -0.03039 3.12826 3.08820 -0.03634 0.02342 -3.14066 -3.10562 0.01349 -0.01155 -3.13057 3.11294 -0.00608 3.12526 0.07078 -0.01628 -3.07075 3.12307 0.06389 -0.01858 -3.07776 0.03725 -3.09789 3.09168 -0.04345 0.03303 -3.10372 3.09222 -0.04453 -0.02295 3.09815 3.11219 -0.04990 -0.01239 -3.13339 3.12437 0.00337 -1.41289 0.65500 2.78596 1.70771 -2.50759 -0.37663 3.09157 -0.02720 0.05973 -3.05903 0.01375 -3.10248 3.06764 -0.04860 -0.03029 3.12815 3.08881 -0.03594 -3.10286 0.02618 0.00647 3.13551 -0.01144 -3.13066 3.11326 -0.00596 0.02334 -3.14053 -3.10585 0.01346 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 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0.09277 3.13457 -3.10279 0.01308 -0.04904 3.06683 3.09183 -0.02644 0.06014 -3.05812 0.00665 3.13552 -3.10221 0.02666 -0.01671 3.09583 3.09535 -0.07529 -0.03042 3.12823 3.08818 -0.03635 0.02344 -3.14065 -3.10558 0.01352 -0.01156 -3.13057 3.11293 -0.00608 3.12526 0.07081 -0.01636 -3.07081 3.12306 0.06391 -0.01850 -3.07765 0.03728 -3.09788 3.09169 -0.04347 0.03300 -3.10377 3.09217 -0.04460 -0.02292 3.09805 3.11224 -0.04997 -0.01242 -3.13330 3.12436 0.00347 -1.41501 0.65297 2.78399 1.70546 -2.50974 -0.37872 3.09155 -0.02719 0.05970 -3.05904 0.01382 -3.10246 3.06771 -0.04857 -0.03027 3.12816 3.08880 -0.03595 -3.10292 0.02614 0.00646 3.13552 -0.01143 -3.13068 3.11328 -0.00597 0.02333 -3.14052 -3.10588 0.01346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.003872 0.000498 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.661461e-08 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 35 35 35 1.00e+00 60 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0308844753 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.452901 0.000000 2.336325 1.423881 0.000000 2.593215 1.400092 2.451126 0.000000 3.644519 2.436594 1.378897 2.839198 0.000000 3.812994 2.408151 2.793334 1.400235 2.448347 0.000000 2.917689 2.171510 3.441093 1.083736 3.921887 2.156699 0.000000 4.209353 2.777181 2.396602 2.425868 1.412298 1.395481 3.405421 0.000000 4.488761 3.429927 2.153721 3.924033 1.085235 3.426988 5.006258 2.172001 0.000000 4.728174 3.393479 3.877804 2.154206 3.426897 1.084667 2.478739 2.152844 4.315903 0.000000 1.429963 2.572349 3.720685 3.216168 4.961739 4.599915 3.032798 5.303864 5.869577 5.323814 0.000000 2.479854 3.778844 4.756639 4.481566 6.052680 5.848558 4.243240 6.504126 6.880422 6.561656 1.420840 0.000000 2.478810 3.109412 4.441835 3.226956 5.502751 4.580727 2.685108 5.540237 6.501186 5.084879 1.420076 2.438367 0.000000 3.742939 4.947154 6.048752 5.419135 7.308502 6.808369 4.943299 7.624675 8.185346 7.385766 2.434040 1.382776 2.795351 0.000000 2.707085 4.028792 4.744023 4.919651 6.056211 6.205190 4.859405 6.678840 6.768276 7.002544 2.171761 1.083797 3.422679 2.137972 0.000000 3.743134 4.468045 5.810418 4.461732 6.870572 5.780909 3.725619 6.839665 7.877048 6.141952 2.434357 2.795623 1.383832 2.420509 3.878291 0.000000 2.706137 2.869792 4.182044 2.731396 5.067170 3.951191 2.223423 4.950209 6.085454 4.389111 2.171442 3.423177 1.083764 3.878188 4.325183 2.138648 0.000000 4.261654 5.254816 6.520670 5.439700 7.690469 6.808356 4.757796 7.799509 8.651573 7.231150 2.831693 2.430797 2.430546 1.408726 3.408434 1.407414 3.407825 0.000000 4.614787 5.866115 6.881016 6.391293 8.159491 7.764825 5.934793 8.538580 8.989135 8.350318 3.415442 2.137672 3.880881 1.085906 2.454380 3.405254 4.963958 2.160125 0.000000 4.614638 5.142744 6.508100 4.915842 7.457858 6.122157 4.076117 7.271757 8.489109 6.329226 3.415551 3.881191 2.138493 3.405520 4.964053 1.085810 2.454939 2.158939 4.304102 0.000000 1.452983 2.341820 2.341805 3.717653 3.697728 4.690473 4.262961 4.677969 4.243702 5.716691 2.571988 3.110195 3.777322 4.467214 2.872712 4.946435 4.028457 5.253237 5.143296 5.865753 0.000000 2.593397 3.717735 3.672427 5.068813 4.981412 6.087251 5.509106 6.047705 5.378641 7.106039 3.215547 3.226610 4.480182 4.459550 2.735173 5.417829 4.920854 5.436149 4.915962 6.391382 1.400112 0.000000 2.336335 2.341779 1.476085 3.672388 2.603641 4.244759 4.508655 3.831221 2.928537 5.327562 3.720499 4.443273 4.754802 5.810347 4.185068 6.047998 4.742259 6.519826 6.509230 6.879958 1.423874 2.451085 0.000000 3.813137 4.690500 4.244731 6.087211 5.373777 6.923463 6.670938 6.623162 5.497861 7.988069 4.599315 4.580723 5.846853 5.778949 3.955527 6.806683 6.205991 6.804500 6.122835 7.764516 2.408177 1.400233 2.793266 0.000000 2.918052 4.263260 4.508866 5.509326 5.865589 6.671189 5.757385 6.815141 6.358749 7.630436 3.032145 2.683268 4.242530 3.721972 2.226178 4.942104 4.862170 4.753029 4.074984 5.935775 2.171616 1.083760 3.441153 2.156642 0.000000 3.644581 3.697710 2.603602 4.981382 3.305239 5.373804 5.865394 4.691140 3.162379 6.453137 4.961463 5.504116 6.050632 6.870275 5.071019 7.307278 6.054700 7.688841 7.459314 8.158241 2.436647 2.839187 1.378914 2.448289 3.921921 0.000000 4.209498 4.677994 3.831195 6.047685 4.691120 6.623183 6.814933 6.054685 4.569443 7.707569 5.303447 5.541054 6.502161 6.838617 4.954639 7.623090 6.678496 7.796627 7.273077 8.537711 2.777273 2.425909 2.396598 1.395489 3.405438 1.412264 0.000000 4.488762 4.243619 2.928428 5.378566 3.162313 5.497841 6.358541 4.569418 2.669671 6.540471 5.869339 6.502785 6.878236 7.877079 6.089203 8.184106 6.766082 8.650319 8.490782 8.987509 3.429958 3.924029 2.153722 3.426957 5.006307 1.085239 2.171984 0.000000 4.728342 5.716746 5.327549 7.106023 6.453120 7.988091 7.630204 7.707566 6.540493 9.046597 5.323139 5.084334 6.560083 6.139353 4.393342 7.383855 7.004053 7.226360 6.329606 8.350288 3.393503 2.154204 3.877741 1.084670 2.478626 3.426834 2.152826 4.315872 0.000000 5.763775 6.731795 8.017217 6.814436 9.167794 8.148679 6.035062 9.210813 10.141755 8.469294 4.333858 3.803513 3.807642 2.527964 4.665213 2.532466 4.669851 1.502395 2.727610 2.735109 6.721567 6.791614 8.011722 8.122656 6.005153 9.156808 9.190813 10.133550 8.436387 0.000000 6.208010 7.278810 8.499947 7.487392 9.704250 8.842348 6.778400 9.841715 10.641587 9.221497 4.806373 4.226048 4.327168 2.976632 5.034216 3.102303 5.157870 2.141652 3.048728 3.250106 7.025029 6.921385 8.362953 8.188852 6.042590 9.427886 9.336116 10.435870 8.391887 1.098428 0.000000 6.252071 7.249516 8.506819 7.348411 9.664951 8.676734 6.572289 9.727350 10.623786 8.994898 4.845721 4.074696 4.535106 2.718181 4.767908 3.371203 5.468545 2.156344 2.535385 3.681438 7.147351 7.155121 8.453722 8.452497 6.343251 9.567817 9.550700 10.556477 8.716662 1.094608 1.764166 0.000000 6.259499 7.051754 8.405815 6.929009 9.463011 8.189921 6.043580 9.350905 10.480575 8.378823 4.852980 4.577342 4.041915 3.419487 5.517520 2.670431 4.725803 2.160807 3.749321 2.445117 7.356842 7.575523 8.568470 8.938025 6.862090 9.781524 9.932951 10.712623 9.322707 1.093472 1.769346 1.781278 0.000000 5.293376 5.702055 4.743325 7.049764 5.432351 7.527540 7.856086 6.833217 5.123908 8.608869 6.381266 6.563986 7.577726 7.835576 5.922235 8.685896 7.739897 8.827260 8.207696 9.598219 3.862924 3.405314 3.377514 2.149097 4.295471 2.159766 1.085673 2.487439 2.471576 10.196806 10.299655 10.537234 10.964853 0.000000 5.293237 3.862836 3.377507 3.405280 2.159776 2.149081 4.295487 1.085677 2.487422 2.471594 6.381708 7.579791 6.563197 8.687689 7.740251 7.836689 5.917662 8.830456 9.599224 8.206233 5.702034 7.049782 4.743354 7.527514 7.856291 5.432369 6.833207 5.123884 8.608860 10.219277 10.869957 10.733927 10.310667 7.517207 0.000000 0.5286268 0.2560029 0.1767081 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. NBasis= 330 RedAO= T EigKep= 3.12D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -771.033001129308 -771.033001129 1 7.634206493995e+02 -4.476620568737e+03 1.586583089833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1510161500. IVT= 602900 IEndB= 602900 NGot= 5502926848 MDV= 4010897529 LenX= 4010897529 LenY= 4010788188 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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-08 RMS, and 1.0D-07 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= 5502926164 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1509569448. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 9.59D+02 2.61D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 7.89D+01 1.22D+00. 105 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 7.37D-01 1.35D-01. 105 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 2.75D-03 5.90D-03. 105 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 4.84D-06 2.89D-04. 88 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 4.69D-09 6.53D-06. 12 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 3.92D-12 1.64D-07. 2 vectors produced by pass 7 Test12= 1.76D-14 1.00D-09 XBig12= 3.86D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 627 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 365.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.124 -9.219 421.458 0.738 1.546 567.647 139.251 -14.448 531.071 0.679 1.630 653.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3977S 2024-05-23T09:55:46.000 -10.23584 -10.23555 -10.23436 -10.23436 -10.23339 -10.23302 -10.23249 -10.23247 -10.22590 -10.22589 -10.22090 -10.22089 -10.21930 -10.21916 -10.19855 -0.93783 -0.89542 -0.88057 -0.84718 -0.81760 -0.79277 -0.78545 -0.77649 -0.75149 -0.73856 -0.69676 -0.66431 -0.64491 -0.62961 -0.62311 -0.60603 -0.59477 -0.55368 -0.53108 -0.53095 -0.49977 -0.49761 -0.48645 -0.47828 -0.47201 -0.46315 -0.45393 -0.45191 -0.45006 -0.43971 -0.43775 -0.43663 -0.40545 -0.39745 -0.39516 -0.38812 -0.38510 -0.37852 -0.37646 -0.36318 -0.36296 -0.33525 -0.31432 -0.28662 -0.28252 -0.27357 -0.25259 -0.16429 -0.05944 -0.04399 -0.03420 -0.03005 0.00716 0.02346 0.08141 0.08814 0.09137 0.10568 0.11259 0.11907 0.12105 0.13022 0.14227 0.14532 0.15662 0.15923 0.16364 0.16616 0.17722 0.18535 0.18970 0.19920 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1.49547 1.54089 1.54830 1.56552 1.57823 1.62614 1.66020 1.70514 1.73499 1.73531 1.74373 1.75840 1.77153 1.80116 1.81501 1.81893 1.83079 1.84712 1.86913 1.87741 1.88213 1.88376 1.89189 1.90193 1.91839 1.93780 1.93880 1.94998 1.96214 1.97473 2.00755 2.00927 2.04362 2.05332 2.06159 2.07514 2.10419 2.10779 2.11216 2.12946 2.14774 2.16237 2.17359 2.17748 2.19395 2.20346 2.21251 2.22056 2.24131 2.24250 2.25865 2.26336 2.28870 2.30347 2.30685 2.32724 2.32826 2.37187 2.37664 2.40324 2.40389 2.47240 2.49471 2.51456 2.56375 2.58311 2.60356 2.60540 2.60937 2.62693 2.63437 2.63891 2.64861 2.66528 2.67655 2.71515 2.72507 2.75085 2.75542 2.78203 2.81322 2.83278 2.83659 2.89199 2.91264 2.95014 2.96288 3.11741 3.13981 3.28416 3.31619 3.39266 3.47846 4.03064 4.04747 4.05648 4.06276 4.06517 4.09346 4.09634 4.10613 4.13572 4.15615 4.22652 4.27108 4.30279 4.31534 4.36432 4.40405 4.45810 4.63810 4.77799 4.77991 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.021418 0.073623 0.087278 -0.166100 -0.187891 -0.138209 0.191315 -0.117114 0.185337 0.180131 0.097692 -0.149978 -0.149080 -0.180528 0.190354 -0.184225 0.190502 0.191418 0.176241 0.176524 0.073585 -0.166094 0.087188 -0.138165 0.191263 -0.187811 -0.117157 0.185312 0.180097 -0.537026 0.198065 0.187091 0.183302 0.185812 0.185831 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 13 14 16 18 21 22 23 24 26 27 30 C C C C C C C C C C C C C C C C C C C C 0.021418 0.073623 0.087278 0.025215 -0.002554 0.041921 0.068717 0.097692 0.040377 0.041422 -0.004287 -0.007702 0.191418 0.073585 0.025168 0.087188 0.041932 -0.002499 0.068655 0.031431 1.00000 1.83176846e-02 2.80479287e-02 1.23696056e-01 1.06123882e+02 -9.21948883e+00 4.21457724e+02 7.37962267e-01 1.54558993e+00 5.67646951e+02 -13.8867 -10.8526 -7.1687 -0.0007 -0.0006 -0.0005 48.7646 60.9644 63.7615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.7329 60.8512 63.6728 76.9817 108.5985 142.0594 159.9137 201.9292 223.8738 278.4955 296.2464 314.0360 373.4992 405.0435 410.8100 429.9173 447.8090 449.1592 507.5427 511.4336 552.8181 575.2902 623.7022 628.7243 648.6537 671.4448 704.9788 727.7096 746.8393 764.0495 775.8209 784.7085 810.5052 814.2206 848.7341 856.4218 903.7325 923.0436 934.6702 950.6688 978.4923 979.1722 999.5028 1001.9543 1014.3386 1014.3595 1019.2958 1028.5859 1031.0986 1056.8941 1062.7283 1064.1710 1122.6817 1124.4047 1170.8143 1188.7642 1201.9349 1212.1664 1231.1285 1238.4094 1246.9810 1254.3672 1306.9173 1333.0707 1337.4259 1358.8945 1362.5596 1427.1855 1431.0533 1437.8278 1463.9489 1484.8953 1492.5427 1496.0017 1507.1113 1509.5186 1535.6886 1555.8023 1578.9018 1623.0325 1627.5945 1645.1242 1648.6301 1664.4419 3046.2629 3109.6302 3145.7981 3207.3265 3208.9435 3210.9335 3211.4227 3221.0841 3221.8898 3228.1229 3228.5635 3233.5444 3234.1273 3241.0557 3241.7920 4.1149 1.4401 1.9499 3.7503 4.6986 3.8671 4.2998 4.8772 4.4068 4.6597 5.5030 4.4540 2.8697 3.1722 3.5868 3.9538 3.9676 3.9421 2.9432 5.1771 3.0444 5.6458 6.8803 6.3220 5.7168 4.9622 5.6845 3.4517 1.6104 5.4508 1.7570 2.2157 2.9426 2.6825 1.7535 1.2431 1.3172 1.4389 5.7678 6.7399 1.4155 1.3982 1.3566 1.3357 1.3809 1.4581 4.2231 1.9390 1.8362 2.3405 1.8586 1.6225 2.0251 2.3688 1.4125 1.3085 2.0783 1.1534 1.6007 2.6342 2.2306 2.2100 2.3614 1.6184 2.4493 1.5246 3.2489 2.6406 1.2904 4.3462 2.5285 1.8276 2.3415 1.3407 1.8380 1.2382 3.0593 3.2938 4.1835 5.4436 5.3396 5.1861 6.3865 5.9933 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