Gaussian 09 GINC-KIMIK2185 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=methylbutanoate,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-181665.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 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=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 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) 0.00676 0.01383 0.01480 0.01483 0.01650 0.01731 0.01763 0.01813 0.01819 0.01871 0.01937 0.02001 0.02054 0.02085 0.02103 0.02105 0.02108 0.02120 0.02133 0.02136 0.02161 0.02162 0.02168 0.02178 0.02183 0.02192 0.02234 0.02240 0.02730 0.03172 0.07072 0.07381 0.14256 0.15704 0.15958 0.15988 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16012 0.16039 0.16084 0.16309 0.20570 0.21997 0.22004 0.22182 0.22620 0.23040 0.23868 0.24419 0.24862 0.24889 0.24998 0.24999 0.25866 0.29884 0.31873 0.32807 0.33777 0.34306 0.34465 0.35352 0.35358 0.35424 0.35538 0.35648 0.35678 0.35706 0.35718 0.35760 0.35768 0.35959 0.37230 0.37741 0.37894 0.38357 0.39789 0.40235 0.41131 0.41257 0.42624 0.42899 0.43594 0.43712 0.44563 0.45018 0.45489 0.46253 0.46751 0.46851 0.46988 0.48618 0.48740 0.53113 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 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 2.74584 2.70284 2.74609 2.69078 2.64626 2.60557 2.78919 2.64576 2.04814 2.66866 2.05087 2.63708 2.04974 2.05169 2.68513 2.68370 2.61291 2.04820 2.61499 2.04814 2.66233 2.05213 2.65980 2.05198 2.83882 2.64633 2.69078 2.64574 2.04823 2.60563 2.63710 2.04973 2.66857 2.05090 2.05167 2.07582 2.06852 2.06625 2.20492 1.87437 2.20389 1.89538 2.28212 2.10151 2.10780 1.87977 2.29524 2.07088 2.11862 2.09344 2.06542 2.11860 2.09910 2.10106 2.08899 2.09300 2.11825 2.07890 2.08582 2.11036 2.10984 2.06298 2.10356 2.08772 2.08867 2.10356 2.08848 2.08820 2.11370 2.08561 2.08386 2.11374 2.08575 2.08368 2.06803 2.10360 2.11137 2.28234 1.89529 2.10140 2.07089 2.11883 2.09323 1.87980 2.29512 2.10790 2.10114 2.08901 2.09291 2.06542 2.11855 2.09914 2.11819 2.08582 2.07896 1.91798 1.94308 1.95051 1.86920 1.87849 1.90165 3.13816 0.09667 -0.00511 -3.04660 -2.51175 0.63079 0.63182 -2.50882 -3.04789 -0.00623 0.09202 3.13369 -3.10126 0.01406 -0.04755 3.06776 3.09049 -0.02749 0.05894 -3.05904 0.00591 3.13464 -3.10226 0.02647 -0.01790 3.09395 3.09355 -0.07779 -0.03017 3.12866 3.08816 -0.03620 0.02325 -3.14073 -3.10563 0.01357 -0.01111 -3.13023 3.11320 -0.00592 3.12747 0.07250 -0.01504 -3.07001 3.12109 0.06208 -0.01958 -3.07859 0.03715 -3.09812 3.09207 -0.04320 0.03265 -3.10353 3.09168 -0.04450 -0.02422 3.09642 3.11106 -0.05148 -0.01087 -3.13141 3.12532 0.00477 -1.40900 0.65897 2.78993 1.71112 -2.50410 -0.37313 3.09023 -0.02831 0.05849 -3.06006 0.01475 -3.10092 3.06863 -0.04704 -0.03005 3.12856 3.08884 -0.03573 -3.10295 0.02600 0.00567 3.13461 -0.01097 -3.13030 3.11357 -0.00577 0.02316 -3.14060 -3.10593 0.01349 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 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 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 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0.00047 0.00047 0.00046 0.00042 0.00042 0.00000 0.00003 0.00000 0.00003 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00005 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00018 0.00028 0.00011 0.00022 -0.00008 -0.00008 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00003 0.00006 0.00003 0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00002 0.00004 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00007 -0.00007 -0.00003 -0.00005 0.00000 0.00006 0.00011 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00004 0.00003 -0.00003 0.00004 -0.00002 -0.00005 0.00001 -0.00005 0.00000 0.00051 0.00049 0.00047 0.00045 0.00043 0.00041 -0.00002 0.00002 -0.00002 0.00002 0.00007 0.00002 0.00007 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00007 -0.00005 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 2.74585 2.70286 2.74608 2.69079 2.64625 2.60556 2.78918 2.64576 2.04813 2.66869 2.05088 2.63708 2.04975 2.05171 2.68513 2.68370 2.61291 2.04821 2.61500 2.04815 2.66234 2.05213 2.65979 2.05197 2.83884 2.64632 2.69078 2.64575 2.04823 2.60561 2.63710 2.04974 2.66861 2.05090 2.05169 2.07582 2.06852 2.06625 2.20496 1.87437 2.20385 1.89538 2.28212 2.10152 2.10778 1.87977 2.29526 2.07087 2.11863 2.09345 2.06544 2.11860 2.09907 2.10109 2.08897 2.09300 2.11822 2.07891 2.08584 2.11035 2.10986 2.06297 2.10356 2.08771 2.08868 2.10357 2.08848 2.08820 2.11370 2.08561 2.08385 2.11374 2.08574 2.08369 2.06802 2.10358 2.11138 2.28230 1.89530 2.10142 2.07087 2.11883 2.09325 1.87979 2.29515 2.10788 2.10116 2.08898 2.09291 2.06545 2.11855 2.09912 2.11816 2.08584 2.07897 1.91800 1.94306 1.95052 1.86918 1.87851 1.90164 3.13816 0.09667 -0.00505 -3.04654 -2.51157 0.63107 0.63194 -2.50860 -3.04798 -0.00631 0.09200 3.13366 -3.10129 0.01404 -0.04758 3.06775 3.09052 -0.02743 0.05897 -3.05898 0.00592 3.13464 -3.10227 0.02646 -0.01794 3.09398 3.09352 -0.07774 -0.03018 3.12865 3.08812 -0.03624 0.02325 -3.14072 -3.10562 0.01359 -0.01112 -3.13024 3.11319 -0.00593 3.12750 0.07257 -0.01512 -3.07004 3.12105 0.06208 -0.01952 -3.07849 0.03718 -3.09810 3.09206 -0.04322 0.03266 -3.10352 3.09164 -0.04454 -0.02419 3.09640 3.11110 -0.05150 -0.01092 -3.13141 3.12527 0.00478 -1.40849 0.65945 2.79040 1.71157 -2.50367 -0.37272 3.09021 -0.02829 0.05847 -3.06003 0.01483 -3.10090 3.06870 -0.04702 -0.03004 3.12857 3.08881 -0.03577 -3.10302 0.02595 0.00567 3.13464 -0.01096 -3.13033 3.11358 -0.00579 0.02315 -3.14059 -3.10597 0.01349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001221 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.257857e-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 1.453 1.4303 1.4532 1.4239 1.4003 1.3788 1.476 1.4001 1.0838 1.4122 1.0853 1.3955 1.0847 1.0857 1.4209 1.4202 1.3827 1.0839 1.3838 1.0838 1.4088 1.0859 1.4075 1.0859 1.5022 1.4004 1.4239 1.4001 1.0839 1.3788 1.3955 1.0847 1.4121 1.0853 1.0857 1.0985 1.0946 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 126.3327 107.3935 126.2737 108.5973 130.756 120.4076 120.7681 107.7027 131.5077 118.6525 121.3883 119.9455 118.3396 121.3869 120.2694 120.382 119.6903 119.9203 121.3671 119.1121 119.5086 120.9149 120.8852 118.1999 120.5249 119.6175 119.6722 120.5254 119.6611 119.6452 121.1063 119.4966 119.3961 121.1086 119.5045 119.3862 118.4892 120.5274 120.9723 130.7682 108.5923 120.4014 118.6533 121.4002 119.9333 107.7045 131.5009 120.7736 120.3865 119.6912 119.9151 118.3399 121.384 120.2721 121.3635 119.5086 119.1158 109.8924 111.3303 111.7562 107.0973 107.6298 108.9567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 179.8032 5.5386 -0.2927 -174.5573 -143.9127 36.1416 36.2009 -143.7449 -174.6315 -0.3568 5.2726 179.5473 -177.6891 0.8054 -2.7247 175.7699 177.0719 -1.5751 3.377 -175.27 0.3384 179.6014 -177.7463 1.5166 -1.0255 177.2705 177.2471 -4.4569 -1.7287 179.2589 176.9384 -2.074 1.3319 -179.9508 -177.9396 0.7777 -0.6368 -179.3492 178.3733 -0.339 179.191 4.1542 -0.8618 -175.8986 178.8253 3.5568 -1.1219 -176.3904 2.1286 -177.5093 177.1627 -2.4753 1.8709 -177.819 177.1402 -2.5497 -1.3876 177.4121 178.2507 -2.9496 -0.6226 -179.4168 179.0677 0.2735 -80.7296 37.7561 159.8515 98.04 -143.4742 -21.3789 177.0573 -1.6221 3.3511 -175.3282 0.8452 -177.6695 175.8198 -2.695 -1.7216 179.2533 176.9776 -2.0475 -177.786 1.4894 0.3247 179.6001 -0.6283 -179.3532 178.3946 -0.3303 1.3268 -179.9433 -177.9569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 MethylButanoate 5.560700 1.925989 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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3.778263 4.467122 2.872581 4.947039 4.029891 5.253727 5.142940 5.866620 0.000000 2.594310 3.718450 3.672488 5.070101 4.981134 6.088123 5.511123 6.048012 5.377645 7.107157 3.216771 3.226858 4.482224 4.459182 2.734434 5.419254 4.923826 5.436671 4.914810 6.393243 1.400377 0.000000 2.336369 2.341821 1.475977 3.672439 2.603270 4.244737 4.509075 3.831044 2.927785 5.327575 3.720799 4.443958 4.755558 5.810833 4.185825 6.048575 4.743180 6.520677 6.509657 6.880681 1.423899 2.450854 0.000000 3.813893 4.691012 4.244689 6.088061 5.373232 6.923859 6.672516 6.622996 5.496533 7.988612 4.600362 4.581292 5.848509 5.778682 3.955749 6.807699 6.208519 6.804745 6.121926 7.765876 2.408633 1.400068 2.793215 0.000000 2.919425 4.264547 4.509392 5.511468 5.865873 6.672905 5.760350 6.816197 6.358264 7.632521 3.033891 2.682833 4.245435 3.720828 2.223490 4.944219 4.866328 4.753441 4.072386 5.938529 2.171974 1.083877 3.441184 2.156252 0.000000 3.644628 3.697569 2.603228 4.981102 3.304381 5.373282 5.865586 4.690325 3.160957 6.452583 4.961784 5.504951 6.051225 6.870669 5.072190 7.307573 6.055484 7.689360 7.459687 8.158607 2.436749 2.838696 1.378838 2.448033 3.921553 0.000000 4.210079 4.678260 3.831007 6.047982 4.690294 6.623030 6.815877 6.054019 4.567826 7.707437 5.304332 5.542123 6.503385 6.838974 4.955905 7.623821 6.680220 7.797148 7.273180 8.538595 2.777796 2.425727 2.396656 1.395491 3.405177 1.412148 0.000000 4.488534 4.243025 2.927646 5.377544 3.160863 5.496508 6.357957 4.567783 2.667647 6.538999 5.869429 6.503745 6.878395 7.877669 6.090739 8.184076 6.766135 8.650836 8.491553 8.987414 3.429963 3.923586 2.153519 3.426797 5.005985 1.085287 2.171909 0.000000 4.729337 5.717422 5.327538 7.107128 6.452534 7.988636 7.632160 7.707415 6.539010 9.047332 5.324532 5.085040 6.562166 6.139074 4.393529 7.385241 7.007158 7.226652 6.328452 8.352091 3.394060 2.154325 3.877690 1.084671 2.478409 3.426470 2.152596 4.315569 0.000000 5.764838 6.734166 8.018942 6.819441 9.170292 8.154019 6.041388 9.215166 10.143691 8.476081 4.334631 3.803576 3.807744 2.528168 4.665287 2.532595 4.669814 1.502239 2.727808 2.734877 6.721473 6.791088 8.012123 8.121677 6.004255 9.156639 9.190302 10.133479 8.435206 0.000000 6.207595 7.279676 8.499745 7.491238 9.704890 8.846506 6.783909 9.844562 10.641459 9.227368 4.806258 4.224547 4.327742 2.975284 5.032174 3.103837 5.158786 2.141572 3.046693 3.252662 7.022900 6.918633 8.361065 8.185194 6.039723 9.424996 9.332706 10.432972 8.387949 1.098475 0.000000 6.254677 7.253366 8.510333 7.354516 9.669054 8.683102 6.579418 9.732966 10.627413 9.002444 4.847656 4.076554 4.535391 2.720170 4.770125 3.370893 5.468428 2.156655 2.537960 3.679927 7.149187 7.156530 8.456259 8.453860 6.343840 9.570193 9.552833 10.559119 8.717805 1.094612 1.764036 0.000000 6.261459 7.055351 8.408795 6.935560 9.467078 8.197140 6.051434 9.357106 10.484137 8.387759 4.854440 4.578155 4.042406 3.420363 5.518525 2.670566 4.725896 2.161004 3.750266 2.444151 7.357549 7.575564 8.569820 8.937479 6.861718 9.782130 9.932969 10.713351 9.321772 1.093415 1.769107 1.780827 0.000000 5.293965 5.702278 4.743113 7.049924 5.431413 7.527185 7.856919 6.832311 5.122139 8.608478 6.382178 6.565203 7.578881 7.835999 5.923799 8.686524 7.741517 8.827696 8.207914 9.598944 3.863471 3.405143 3.377635 2.149104 4.295121 2.159837 1.085696 2.487581 2.471209 10.196090 10.295800 10.539379 10.964569 0.000000 5.293761 3.863353 3.377625 3.405112 2.159847 2.149105 4.295177 1.085707 2.487518 2.471292 6.382866 7.581761 6.565129 8.690658 7.741954 7.839444 5.918722 8.834339 9.602454 8.209228 5.702247 7.049948 4.743147 7.527136 7.857231 5.431426 6.832286 5.122075 8.608437 10.224054 10.873268 10.739876 10.317479 7.515967 0.000000 0.5286151 0.2558950 0.1766392 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= 3.11D-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 2.10207639e-02 2.82556431e-02 3.52554270e-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 0.000007900 0.000020233 -0.014275104 -0.000968780 0.003514360 0.003565473 0.000042858 0.003532043 -0.001673350 -0.000449079 -0.004196316 0.002519579 0.000252250 0.000407800 0.007781558 0.000695568 0.007203791 0.001058366 0.000086524 0.000991804 0.001420850 0.000107450 -0.003760165 -0.002818416 0.000077465 0.001786972 -0.000986643 -0.000189865 -0.001265787 0.001428412 0.000116678 -0.000140752 0.009806419 0.001010031 -0.004262779 -0.003842827 -0.001033332 0.004407204 -0.003906588 0.001670765 -0.002501475 0.003505365 0.000254531 0.000078595 -0.000432670 -0.001674045 0.002481299 0.003559494 -0.000233675 -0.000095902 -0.000412856 -0.000295354 -0.000311549 -0.003143993 0.000011953 0.000266284 0.000307006 -0.000056369 -0.000255206 0.000315612 0.000966506 -0.003499036 0.003524008 0.000430574 0.004190613 0.002567953 -0.000032172 -0.003526206 -0.001779475 -0.000716021 -0.007196772 0.001042062 -0.000130042 -0.001042761 0.001383896 -0.000357539 -0.000474461 0.007736427 -0.000108732 0.003774779 -0.002771009 -0.000071948 -0.001784472 -0.001032707 0.000181027 0.001263256 0.001431508 0.000787787 0.001098063 0.001114596 -0.000187020 -0.000317180 0.000494937 -0.000069647 -0.000384241 0.000357947 -0.000242766 -0.000079702 0.000314039 0.000802413 0.008268672 -0.009035097 -0.000685896 -0.008191009 -0.009124774 0.014275104 0.003314642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.024802230877 -771.024802829811 -0.000000598935 -771.024802834207 -0.000000004396 -771.024802839056 -0.000000004849 -771.024802839385 -0.000000000329 -771.024802839376 0.000000000009 -771.024802839411 -0.000000000035 -771.024802839 7 7.634168067706e+02 -4.476417626592e+03 1.586506980288e+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) PT6741.700S 2024-05-23T09:52:53.000 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 0.019148 0.078679 0.077425 -0.177335 -0.176142 -0.129364 0.186123 -0.120698 0.184842 0.180665 0.096839 -0.146373 -0.145558 -0.176979 0.190176 -0.180406 0.190362 0.191691 0.177710 0.178151 0.078943 -0.177318 0.077051 -0.129319 0.185941 -0.176036 -0.120697 0.184789 0.180600 -0.537950 0.201298 0.189910 0.185907 0.178958 0.178968 1.00000 -10.25091 -10.25062 -10.24965 -10.24963 -10.24905 -10.24865 -10.24751 -10.24750 -10.24104 -10.24103 -10.23593 -10.23592 -10.23473 -10.23461 -10.21267 -0.95303 -0.91077 -0.89563 -0.86231 -0.83273 -0.80791 -0.80084 -0.79177 -0.76655 -0.75353 -0.71178 -0.67940 -0.66036 -0.64480 -0.63836 -0.62124 -0.61023 -0.56903 -0.54625 -0.54618 -0.51499 -0.51288 -0.50192 -0.49370 -0.48737 -0.47830 -0.46942 -0.46711 -0.46534 -0.45486 -0.45258 -0.45140 -0.42002 -0.41254 -0.41027 -0.40306 -0.40028 -0.39366 -0.39165 -0.37843 -0.37827 -0.35030 -0.32933 -0.30206 -0.29755 -0.28871 -0.26751 -0.17959 -0.07440 -0.05929 -0.04960 -0.04520 -0.00780 0.00837 0.06560 0.07277 0.07595 0.09039 0.09736 0.10411 0.10532 0.11481 0.12711 0.12999 0.14144 0.14399 0.14871 0.15101 0.16231 0.17023 0.17423 0.18392 0.18673 0.20309 0.21124 0.21628 0.22786 0.23283 0.25305 0.26818 0.26908 0.27588 0.28681 0.32174 0.32870 0.33645 0.34586 0.36512 0.37075 0.43566 0.43736 0.45604 0.45960 0.47178 0.47818 0.48092 0.49082 0.49539 0.49646 0.50950 0.51177 0.51433 0.51662 0.52515 0.53555 0.53676 0.53909 0.54425 0.55337 0.55470 0.55782 0.56656 0.56997 0.57299 0.57434 0.57992 0.59079 0.59162 0.59224 0.59767 0.60327 0.60376 0.61648 0.64866 0.65254 0.66469 0.67576 0.69393 0.70358 0.71348 0.72895 0.74639 0.75543 0.75930 0.76814 0.78545 0.79436 0.80439 0.80502 0.81590 0.81934 0.82681 0.82965 0.83808 0.84557 0.86309 0.86809 0.87519 0.87709 0.87827 0.88577 0.90526 0.92736 0.92842 0.94180 0.94415 0.95285 0.95706 0.96976 0.97558 0.99535 1.01674 1.03814 1.04539 1.05543 1.07400 1.09170 1.09831 1.12967 1.14559 1.14973 1.16024 1.16560 1.17985 1.19196 1.19940 1.20226 1.22267 1.26551 1.27588 1.30297 1.31635 1.34850 1.35881 1.37378 1.39086 1.39320 1.39365 1.39879 1.40169 1.42208 1.42773 1.42979 1.44361 1.44591 1.44922 1.45201 1.48010 1.52543 1.53289 1.55004 1.56287 1.61045 1.64480 1.68978 1.71954 1.72014 1.72861 1.74308 1.75617 1.78594 1.79977 1.80371 1.81558 1.83191 1.85381 1.86268 1.86708 1.86871 1.87678 1.88705 1.90335 1.92250 1.92338 1.93483 1.94666 1.95959 1.99187 1.99405 2.02850 2.03827 2.04631 2.05986 2.08905 2.09263 2.09699 2.11421 2.13269 2.14708 2.15834 2.16242 2.17897 2.18809 2.19737 2.20552 2.22625 2.22747 2.24347 2.24811 2.27337 2.28843 2.29181 2.31234 2.31330 2.35668 2.36193 2.38755 2.38861 2.45706 2.47948 2.49950 2.54818 2.56768 2.58831 2.59029 2.59421 2.61191 2.61937 2.62389 2.63382 2.65002 2.66123 2.69979 2.70982 2.73546 2.73968 2.76686 2.79822 2.81774 2.82153 2.87648 2.89738 2.93501 2.94776 3.10196 3.12401 3.26908 3.30110 3.37711 3.46321 4.01503 4.03230 4.04149 4.04746 4.05020 4.07788 4.08107 4.09074 4.12065 4.14098 4.21197 4.25592 4.28727 4.30005 4.34910 4.38894 4.44300 4.62273 4.76251 4.76483 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 0.017013 0.073575 0.087716 -0.166309 -0.185901 -0.135768 0.188398 -0.115333 0.183621 0.180152 0.098454 -0.150289 -0.149260 -0.178831 0.187401 -0.182398 0.187518 0.191917 0.175732 0.176017 0.073571 -0.166349 0.087602 -0.135713 0.188291 -0.185787 -0.115385 0.183593 0.180092 -0.537258 0.199277 0.188201 0.184178 0.186113 0.186147 1.00000 1.79944889e-02 2.69339234e-02 1.17841986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0457 0.0685 0.2995 0.3106 -114.2638 -75.1727 -50.7149 -1.9217 0.1919 0.4477 -34.2133 4.8778 29.3355 -1.9217 0.1919 0.4477 -0.5021 -0.1153 52.3295 0.5651 0.5772 16.2921 1.7130 2.1440 -51.4598 -17.6114 -221.1915 -2018.9941 -3936.9549 -19.6219 -2.8066 23.1283 -2.9768 6.4062 14.0358 -486.2521 -929.3115 -1038.0467 3.1637 2.5771 -27.2280 0 -771.0248028 4.831E-9 6.74E-6 -25.4367681,3.6265082,21.8102599,-1.4287127,0.1427068,0.3328613 C01 [X(C20H15)] 0.0173796 0.0267998 0.1208835 0.000013808 0.000000844 0.000012541 -0.000003620 -0.000005270 -0.000012915 -0.000001265 0.000011141 -0.000003747 -0.000001061 -0.000011019 0.000005618 0.000003152 0.000005558 0.000018953 0.000006246 0.000018552 -0.000000286 -0.000000893 -0.000001250 -0.000005851 0.000002311 -0.000014906 -0.000005204 0.000000700 0.000000208 -0.000003881 0.000005080 -0.000004675 0.000004037 -0.000007933 0.000000166 -0.000012235 0.000005590 -0.000001387 0.000011159 0.000001299 0.000005307 0.000009270 0.000000146 0.000006715 -0.000006745 -0.000004565 0.000000754 -0.000003520 -0.000000830 -0.000001374 -0.000001386 0.000007069 0.000005902 0.000002903 0.000000071 -0.000007236 0.000001437 -0.000000959 -0.000000495 0.000000093 0.000001922 0.000002167 -0.000000295 -0.000004274 0.000003717 -0.000011767 -0.000007923 0.000005387 0.000009736 0.000002485 -0.000011067 -0.000004441 -0.000004705 -0.000019040 -0.000003287 -0.000001903 -0.000001612 -0.000000923 -0.000002739 -0.000009699 0.000018574 -0.000001053 0.000015109 -0.000005178 -0.000001912 -0.000001757 -0.000004107 -0.000004585 0.000003916 0.000002795 0.000006028 0.000000359 0.000000437 -0.000004987 0.000005535 0.000000961 -0.000002425 -0.000002163 0.000000394 0.000002939 0.000002830 0.000000450 -0.000004992 0.000004929 -0.000007444 0.000003778 -0.000006147 -0.000006145 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:-.0049,-.0033,-.0935;-.0283,-1.1705,-.9587;-.0215,-.7318,-2.3133;-.1601,-2.5311,-.6549;-.0879,-1.6396,-3.349;-.2123,-3.4521,-1.7081;-.2433,-2.8753,.3694;-.1702,-3.0133,-3.0321;-.0899,-1.3161,-4.3849;-.3021,-4.5112,-1.4917;-.0072,-.0084,1.3367;-.7054,.9891,2.0692;.6893,-1.0104,2.0633;-.7161,.9668,3.4517;-1.2993,1.7252,1.5398;.7021,-.9943,3.4469;1.2778,-1.748,1.5302;-.0028,-.0134,4.1694;-1.2884,1.7135,3.994;1.2693,-1.7478,3.9852;.0238,1.171,-.949;.1523,2.5293,-.6335;.0266,.7434,-2.3072;.2115,3.4587,-1.6789;.2273,2.8657,.3941;.1,1.6594,-3.3351;.1792,3.0306,-3.0067;.1094,1.3441,-4.3735;.2988,4.5161,-1.4535;.0238,.0088,5.6712;.7665,.7386,6.0211;-.9442,.3126,6.0821;.2959,-.9655,6.0862;.2366,3.7628,-3.8063;-.2223,-3.7391,-3.8379; Gaussian 09 GINC-KIMIK2185 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:-.0049,-.0033,-.0935;-.0283,-1.1705,-.9587;-.0215,-.7318,-2.3133;-.1601,-2.5311,-.6549;-.0879,-1.6396,-3.349;-.2123,-3.4521,-1.7081;-.2433,-2.8753,.3694;-.1702,-3.0133,-3.0321;-.0899,-1.3161,-4.3849;-.3021,-4.5112,-1.4917;-.0072,-.0084,1.3367;-.7054,.9891,2.0692;.6893,-1.0104,2.0633;-.7161,.9668,3.4517;-1.2993,1.7252,1.5398;.7021,-.9943,3.4469;1.2778,-1.748,1.5302;-.0028,-.0134,4.1694;-1.2884,1.7135,3.994;1.2693,-1.7478,3.9852;.0238,1.171,-.949;.1523,2.5293,-.6335;.0266,.7434,-2.3072;.2115,3.4587,-1.6789;.2273,2.8657,.3941;.1,1.6594,-3.3351;.1792,3.0306,-3.0067;.1094,1.3441,-4.3735;.2988,4.5161,-1.4535;.0238,.0088,5.6712;.7665,.7386,6.0211;-.9442,.3126,6.0821;.2959,-.9655,6.0862;.2366,3.7628,-3.8063;-.2223,-3.7391,-3.8379; 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-181666.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 1.453 1.4303 1.4532 1.4239 1.4003 1.3788 1.476 1.4001 1.0838 1.4122 1.0853 1.3955 1.0847 1.0857 1.4209 1.4202 1.3827 1.0839 1.3838 1.0838 1.4088 1.0859 1.4075 1.0859 1.5022 1.4004 1.4239 1.4001 1.0839 1.3788 1.3955 1.0847 1.4121 1.0853 1.0857 1.0985 1.0946 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 126.3327 107.3935 126.2737 108.5973 130.756 120.4076 120.7681 107.7027 131.5077 118.6525 121.3883 119.9455 118.3396 121.3869 120.2694 120.382 119.6903 119.9203 121.3671 119.1121 119.5086 120.9149 120.8852 118.1999 120.5249 119.6175 119.6722 120.5254 119.6611 119.6452 121.1063 119.4966 119.3961 121.1086 119.5045 119.3862 118.4892 120.5274 120.9723 130.7682 108.5923 120.4014 118.6533 121.4002 119.9333 107.7045 131.5009 120.7736 120.3865 119.6912 119.9151 118.3399 121.384 120.2721 121.3635 119.5086 119.1158 109.8924 111.3303 111.7562 107.0973 107.6298 108.9567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 179.8032 5.5386 -0.2927 -174.5573 -143.9127 36.1416 36.2009 -143.7449 -174.6315 -0.3568 5.2726 179.5473 -177.6891 0.8054 -2.7247 175.7699 177.0719 -1.5751 3.377 -175.27 0.3384 179.6014 -177.7463 1.5166 -1.0255 177.2705 177.2471 -4.4569 -1.7287 179.2589 176.9384 -2.074 1.3319 -179.9508 -177.9396 0.7777 -0.6368 -179.3492 178.3733 -0.339 179.191 4.1542 -0.8618 -175.8986 178.8253 3.5568 -1.1219 -176.3904 2.1286 -177.5093 177.1627 -2.4753 1.8709 -177.819 177.1402 -2.5497 -1.3876 177.4121 178.2507 -2.9496 -0.6226 -179.4168 179.0677 0.2735 -80.7296 37.7561 159.8515 98.04 -143.4742 -21.3789 177.0573 -1.6221 3.3511 -175.3282 0.8452 -177.6695 175.8198 -2.695 -1.7216 179.2533 176.9776 -2.0475 -177.786 1.4894 0.3247 179.6001 -0.6283 -179.3532 178.3946 -0.3303 1.3268 -179.9433 -177.9569 0.7729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00935 0.00958 0.01157 0.01326 0.01364 0.01590 0.01623 0.01684 0.01688 0.01721 0.01854 0.02067 0.02093 0.02118 0.02249 0.02260 0.02371 0.02380 0.02412 0.02434 0.02599 0.02627 0.02695 0.02768 0.02787 0.02806 0.02833 0.02885 0.03178 0.05660 0.05991 0.11120 0.11356 0.11442 0.11876 0.11959 0.12248 0.12314 0.12536 0.12578 0.12581 0.12636 0.12749 0.13166 0.14518 0.15182 0.15626 0.16577 0.17816 0.18281 0.18900 0.19126 0.19202 0.19343 0.19452 0.20114 0.20157 0.20246 0.21933 0.23065 0.26559 0.28478 0.29401 0.29801 0.30115 0.31704 0.33479 0.33909 0.34362 0.34966 0.35711 0.36036 0.36247 0.36434 0.36459 0.36467 0.36597 0.36647 0.36684 0.36719 0.36779 0.36801 0.37221 0.39632 0.39875 0.41212 0.41242 0.42795 0.44023 0.44510 0.45104 0.45136 0.46333 0.47063 0.47204 0.51222 0.51373 0.51856 Angle between quadratic step and forces= 81.62 degrees. 1 2 3 0.00176179 0.00000629 0.00000000 0.00000610 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 2.74584 2.70284 2.74609 2.69078 2.64626 2.60557 2.78919 2.64576 2.04814 2.66866 2.05087 2.63708 2.04974 2.05169 2.68513 2.68370 2.61291 2.04820 2.61499 2.04814 2.66233 2.05213 2.65980 2.05198 2.83882 2.64633 2.69078 2.64574 2.04823 2.60563 2.63710 2.04973 2.66857 2.05090 2.05167 2.07582 2.06852 2.06625 2.20492 1.87437 2.20389 1.89538 2.28212 2.10151 2.10780 1.87977 2.29524 2.07088 2.11862 2.09344 2.06542 2.11860 2.09910 2.10106 2.08899 2.09300 2.11825 2.07890 2.08582 2.11036 2.10984 2.06298 2.10356 2.08772 2.08867 2.10356 2.08848 2.08820 2.11370 2.08561 2.08386 2.11374 2.08575 2.08368 2.06803 2.10360 2.11137 2.28234 1.89529 2.10140 2.07089 2.11883 2.09323 1.87980 2.29512 2.10790 2.10114 2.08901 2.09291 2.06542 2.11855 2.09914 2.11819 2.08582 2.07896 1.91798 1.94308 1.95051 1.86920 1.87849 1.90165 3.13816 0.09667 -0.00511 -3.04660 -2.51175 0.63079 0.63182 -2.50882 -3.04789 -0.00623 0.09202 3.13369 -3.10126 0.01406 -0.04755 3.06776 3.09049 -0.02749 0.05894 -3.05904 0.00591 3.13464 -3.10226 0.02647 -0.01790 3.09395 3.09355 -0.07779 -0.03017 3.12866 3.08816 -0.03620 0.02325 -3.14073 -3.10563 0.01357 -0.01111 -3.13023 3.11320 -0.00592 3.12747 0.07250 -0.01504 -3.07001 3.12109 0.06208 -0.01958 -3.07859 0.03715 -3.09812 3.09207 -0.04320 0.03265 -3.10353 3.09168 -0.04450 -0.02422 3.09642 3.11106 -0.05148 -0.01087 -3.13141 3.12532 0.00477 -1.40900 0.65897 2.78993 1.71112 -2.50410 -0.37313 3.09023 -0.02831 0.05849 -3.06006 0.01475 -3.10092 3.06863 -0.04704 -0.03005 3.12856 3.08884 -0.03573 -3.10295 0.02600 0.00567 3.13461 -0.01097 -3.13030 3.11357 -0.00577 0.02316 -3.14060 -3.10593 0.01349 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00004 -0.00008 -0.00006 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00001 2.74587 2.70283 2.74610 2.69078 2.64626 2.60556 2.78917 2.64575 2.04813 2.66868 2.05088 2.63708 2.04975 2.05171 2.68518 2.68367 2.61284 2.04821 2.61505 2.04815 2.66240 2.05214 2.65973 2.05196 2.83883 2.64632 2.69077 2.64574 2.04822 2.60561 2.63710 2.04975 2.66860 2.05091 2.05169 2.07579 2.06860 2.06620 2.20497 1.87435 2.20386 1.89538 2.28212 2.10152 2.10778 1.87977 2.29525 2.07086 2.11864 2.09345 2.06546 2.11858 2.09907 2.10110 2.08895 2.09301 2.11820 2.07892 2.08586 2.11038 2.10986 2.06295 2.10356 2.08770 2.08869 2.10359 2.08848 2.08816 2.11372 2.08563 2.08382 2.11374 2.08571 2.08372 2.06801 2.10334 2.11165 2.28231 1.89530 2.10142 2.07087 2.11884 2.09325 1.87980 2.29515 2.10787 2.10118 2.08896 2.09292 2.06546 2.11853 2.09912 2.11814 2.08586 2.07898 1.91811 1.94279 1.95069 1.86897 1.87880 1.90157 3.13821 0.09668 -0.00499 -3.04652 -2.51173 0.63099 0.63176 -2.50870 -3.04801 -0.00632 0.09197 3.13366 -3.10136 0.01396 -0.04763 3.06770 3.09061 -0.02736 0.05902 -3.05894 0.00592 3.13465 -3.10226 0.02647 -0.01787 3.09406 3.09359 -0.07767 -0.03020 3.12863 3.08811 -0.03625 0.02328 -3.14071 -3.10560 0.01360 -0.01114 -3.13024 3.11318 -0.00593 3.12760 0.07263 -0.01509 -3.07006 3.12100 0.06209 -0.01950 -3.07841 0.03711 -3.09815 3.09203 -0.04323 0.03263 -3.10347 3.09155 -0.04454 -0.02412 3.09670 3.11115 -0.05122 -0.01093 -3.13164 3.12517 0.00445 -1.40143 0.66614 2.79692 1.71886 -2.49675 -0.36598 3.09026 -0.02824 0.05849 -3.06001 0.01479 -3.10094 3.06869 -0.04705 -0.03004 3.12856 3.08881 -0.03578 -3.10303 0.02594 0.00567 3.13464 -0.01097 -3.13034 3.11357 -0.00579 0.02316 -3.14057 -3.10595 0.01350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.012640 0.001762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.623214e-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 -0.0308778198 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.453038 0.000000 2.336338 1.423901 0.000000 2.594030 1.400338 2.450898 0.000000 3.644516 2.436658 1.378809 2.838692 0.000000 3.813675 2.408595 2.793311 1.400073 2.448105 0.000000 2.918844 2.171774 3.441060 1.083829 3.921477 2.156346 0.000000 4.209862 2.777667 2.396666 2.425669 1.412192 1.395482 3.405158 0.000000 4.488509 3.429899 2.153511 3.923563 1.085273 3.426817 5.005882 2.171908 0.000000 4.729078 3.394020 3.877787 2.154324 3.426571 1.084676 2.478583 2.152647 4.315613 0.000000 1.430280 2.572865 3.721067 3.217711 4.962187 4.601275 3.034831 5.304973 5.869767 5.325544 0.000000 2.480511 3.780223 4.757695 4.484370 6.053769 5.851081 4.246894 6.506090 6.881018 6.564710 1.420910 0.000000 2.479488 3.110105 4.442667 3.228394 5.503882 4.582365 2.686403 5.541981 6.502294 5.086862 1.420153 2.437815 0.000000 3.743721 4.948957 6.050036 5.422940 7.310072 6.812028 4.948276 7.627524 8.186335 7.390301 2.434462 1.382694 2.795006 0.000000 2.707543 4.030178 4.745105 4.922390 6.057173 6.207599 4.863016 6.680612 6.768623 7.005437 2.171628 1.083861 3.422199 2.137842 0.000000 3.743901 4.469202 5.811432 4.464288 6.872044 5.783661 3.728621 6.842153 7.878355 6.145423 2.434757 2.795209 1.383792 2.420251 3.877931 0.000000 2.706640 2.869506 4.182516 2.730480 5.067902 3.951051 2.220799 4.951002 6.086530 4.388942 2.171389 3.422777 1.083829 3.877915 4.324867 2.138515 0.000000 4.262928 5.257027 6.522406 5.443983 7.692708 6.812705 4.763148 7.803141 8.653363 7.236498 2.832655 2.430938 2.430748 1.408844 3.408552 1.407503 3.407942 0.000000 4.615532 5.868095 6.882401 6.395486 8.161171 7.768903 5.940295 8.541685 8.990104 8.355408 3.415824 2.137692 3.880562 1.085941 2.454273 3.405032 4.963713 2.160096 0.000000 4.615498 5.143837 6.509194 4.918070 7.459516 6.124825 4.078364 7.274380 8.490749 6.332613 3.416017 3.880830 2.138692 3.405221 4.963743 1.085859 2.455021 2.158717 4.303794 0.000000 1.453169 2.342097 2.341847 3.718334 3.697579 4.690979 4.264093 4.678226 4.243129 5.717353 2.572312 3.110366 3.778263 4.467122 2.872581 4.947039 4.029891 5.253727 5.142940 5.866620 0.000000 2.594310 3.718450 3.672488 5.070101 4.981134 6.088123 5.511123 6.048012 5.377645 7.107157 3.216771 3.226858 4.482224 4.459182 2.734434 5.419254 4.923826 5.436671 4.914810 6.393243 1.400377 0.000000 2.336369 2.341821 1.475977 3.672439 2.603270 4.244737 4.509075 3.831044 2.927785 5.327575 3.720799 4.443958 4.755558 5.810833 4.185825 6.048575 4.743180 6.520677 6.509657 6.880681 1.423899 2.450854 0.000000 3.813893 4.691012 4.244689 6.088061 5.373232 6.923859 6.672516 6.622996 5.496533 7.988612 4.600362 4.581292 5.848509 5.778682 3.955749 6.807699 6.208519 6.804745 6.121926 7.765876 2.408633 1.400068 2.793215 0.000000 2.919425 4.264547 4.509392 5.511468 5.865873 6.672905 5.760350 6.816197 6.358264 7.632521 3.033891 2.682833 4.245435 3.720828 2.223490 4.944219 4.866328 4.753441 4.072386 5.938529 2.171974 1.083877 3.441184 2.156252 0.000000 3.644628 3.697569 2.603228 4.981102 3.304381 5.373282 5.865586 4.690325 3.160957 6.452583 4.961784 5.504951 6.051225 6.870669 5.072190 7.307573 6.055484 7.689360 7.459687 8.158607 2.436749 2.838696 1.378838 2.448033 3.921553 0.000000 4.210079 4.678260 3.831007 6.047982 4.690294 6.623030 6.815877 6.054019 4.567826 7.707437 5.304332 5.542123 6.503385 6.838974 4.955905 7.623821 6.680220 7.797148 7.273180 8.538595 2.777796 2.425727 2.396656 1.395491 3.405177 1.412148 0.000000 4.488534 4.243025 2.927646 5.377544 3.160863 5.496508 6.357957 4.567783 2.667647 6.538999 5.869429 6.503745 6.878395 7.877669 6.090739 8.184076 6.766135 8.650836 8.491553 8.987414 3.429963 3.923586 2.153519 3.426797 5.005985 1.085287 2.171909 0.000000 4.729337 5.717422 5.327538 7.107128 6.452534 7.988636 7.632160 7.707415 6.539010 9.047332 5.324532 5.085040 6.562166 6.139074 4.393529 7.385241 7.007158 7.226652 6.328452 8.352091 3.394060 2.154325 3.877690 1.084671 2.478409 3.426470 2.152596 4.315569 0.000000 5.764838 6.734166 8.018942 6.819441 9.170292 8.154019 6.041388 9.215166 10.143691 8.476081 4.334631 3.803576 3.807744 2.528168 4.665287 2.532595 4.669814 1.502239 2.727808 2.734877 6.721473 6.791088 8.012123 8.121677 6.004255 9.156639 9.190302 10.133479 8.435206 0.000000 6.207595 7.279676 8.499745 7.491238 9.704890 8.846506 6.783909 9.844562 10.641459 9.227368 4.806258 4.224547 4.327742 2.975284 5.032174 3.103837 5.158786 2.141572 3.046693 3.252662 7.022900 6.918633 8.361065 8.185194 6.039723 9.424996 9.332706 10.432972 8.387949 1.098475 0.000000 6.254677 7.253366 8.510333 7.354516 9.669054 8.683102 6.579418 9.732966 10.627413 9.002444 4.847656 4.076554 4.535391 2.720170 4.770125 3.370893 5.468428 2.156655 2.537960 3.679927 7.149187 7.156530 8.456259 8.453860 6.343840 9.570193 9.552833 10.559119 8.717805 1.094612 1.764036 0.000000 6.261459 7.055351 8.408795 6.935560 9.467078 8.197140 6.051434 9.357106 10.484137 8.387759 4.854440 4.578155 4.042406 3.420363 5.518525 2.670566 4.725896 2.161004 3.750266 2.444151 7.357549 7.575564 8.569820 8.937479 6.861718 9.782130 9.932969 10.713351 9.321772 1.093415 1.769107 1.780827 0.000000 5.293965 5.702278 4.743113 7.049924 5.431413 7.527185 7.856919 6.832311 5.122139 8.608478 6.382178 6.565203 7.578881 7.835999 5.923799 8.686524 7.741517 8.827696 8.207914 9.598944 3.863471 3.405143 3.377635 2.149104 4.295121 2.159837 1.085696 2.487581 2.471209 10.196090 10.295800 10.539379 10.964569 0.000000 5.293761 3.863353 3.377625 3.405112 2.159847 2.149105 4.295177 1.085707 2.487518 2.471292 6.382866 7.581761 6.565129 8.690658 7.741954 7.839444 5.918722 8.834339 9.602454 8.209228 5.702247 7.049948 4.743147 7.527136 7.857231 5.431426 6.832286 5.122075 8.608437 10.224054 10.873268 10.739876 10.317479 7.515967 0.000000 0.5286151 0.2558950 0.1766392 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= 3.11D-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 -771.024802839468 -771.024802839 1 7.634168064727e+02 -4.476417613028e+03 1.586506967022e+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= 5.5607, EpsInf= 1.9260) 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= 9.64D+02 2.62D+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= 8.45D+01 1.27D+00. 105 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 8.45D-01 1.44D-01. 105 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 3.09D-03 6.00D-03. 105 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 5.47D-06 2.81D-04. 88 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 5.33D-09 6.53D-06. 12 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 4.57D-12 2.01D-07. 2 vectors produced by pass 7 Test12= 1.76D-14 1.00D-09 XBig12= 4.37D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 627 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.287 -7.984 387.687 0.583 1.571 526.624 139.104 -14.415 532.139 0.530 1.841 655.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3956.300S 2024-05-23T09:55:41.000 -10.25091 -10.25062 -10.24965 -10.24963 -10.24905 -10.24865 -10.24751 -10.24750 -10.24104 -10.24103 -10.23593 -10.23592 -10.23473 -10.23461 -10.21267 -0.95303 -0.91077 -0.89563 -0.86231 -0.83273 -0.80791 -0.80084 -0.79177 -0.76655 -0.75353 -0.71178 -0.67940 -0.66036 -0.64480 -0.63836 -0.62124 -0.61023 -0.56903 -0.54625 -0.54618 -0.51499 -0.51288 -0.50192 -0.49370 -0.48737 -0.47830 -0.46942 -0.46711 -0.46534 -0.45486 -0.45258 -0.45140 -0.42002 -0.41254 -0.41027 -0.40306 -0.40028 -0.39366 -0.39165 -0.37843 -0.37827 -0.35030 -0.32933 -0.30206 -0.29755 -0.28871 -0.26751 -0.17959 -0.07440 -0.05929 -0.04960 -0.04520 -0.00780 0.00837 0.06560 0.07277 0.07595 0.09039 0.09736 0.10411 0.10532 0.11481 0.12711 0.12999 0.14144 0.14399 0.14871 0.15101 0.16231 0.17023 0.17423 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1.45201 1.48010 1.52543 1.53289 1.55004 1.56287 1.61045 1.64480 1.68978 1.71954 1.72014 1.72861 1.74308 1.75617 1.78594 1.79977 1.80371 1.81558 1.83191 1.85381 1.86268 1.86708 1.86871 1.87678 1.88705 1.90335 1.92250 1.92338 1.93483 1.94666 1.95959 1.99187 1.99405 2.02850 2.03827 2.04631 2.05986 2.08905 2.09263 2.09699 2.11421 2.13269 2.14708 2.15834 2.16242 2.17897 2.18809 2.19737 2.20552 2.22625 2.22747 2.24347 2.24811 2.27337 2.28843 2.29181 2.31234 2.31330 2.35668 2.36193 2.38755 2.38861 2.45706 2.47948 2.49950 2.54818 2.56768 2.58831 2.59029 2.59421 2.61191 2.61937 2.62389 2.63382 2.65002 2.66123 2.69979 2.70982 2.73546 2.73968 2.76686 2.79822 2.81774 2.82153 2.87648 2.89738 2.93501 2.94776 3.10196 3.12401 3.26908 3.30110 3.37711 3.46321 4.01503 4.03230 4.04149 4.04746 4.05020 4.07788 4.08107 4.09074 4.12065 4.14098 4.21197 4.25592 4.28727 4.30005 4.34910 4.38894 4.44300 4.62273 4.76251 4.76483 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 0.017012 0.073575 0.087715 -0.166309 -0.185901 -0.135768 0.188398 -0.115333 0.183621 0.180152 0.098454 -0.150289 -0.149260 -0.178830 0.187401 -0.182398 0.187518 0.191917 0.175731 0.176017 0.073571 -0.166349 0.087602 -0.135713 0.188291 -0.185787 -0.115385 0.183593 0.180092 -0.537258 0.199277 0.188201 0.184178 0.186113 0.186147 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 0.017012 0.073575 0.087715 0.022089 -0.002280 0.044384 0.070815 0.098454 0.037112 0.038257 -0.003099 -0.006380 0.191917 0.073571 0.021942 0.087602 0.044379 -0.002193 0.070727 0.034399 1.00000 1.79939968e-02 2.69347866e-02 1.17842665e-01 9.92867477e+01 -7.98391014e+00 3.87686536e+02 5.83133197e-01 1.57146425e+00 5.26624454e+02 -18.2299 -17.4285 -8.7577 -0.0007 -0.0006 0.0002 49.3147 62.3694 71.2136 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 49.1913 61.9810 70.8712 83.0396 107.3189 143.2428 158.5350 201.6504 222.3146 278.8988 296.2590 312.6918 371.7894 404.1743 409.2086 428.9019 446.3537 449.6159 506.3212 511.2477 551.8723 575.1436 623.6193 628.5926 648.3226 670.8958 704.8652 726.4455 746.9253 763.7726 777.7639 784.5324 810.2249 813.8630 846.8034 853.3264 904.5854 925.5002 934.7977 950.4576 977.4722 978.8659 995.9499 997.9164 1014.5163 1015.0726 1018.9356 1027.5024 1030.8729 1057.0459 1062.1399 1064.7644 1122.3690 1124.4725 1171.2583 1189.7610 1202.8592 1212.8302 1232.1284 1238.4002 1247.2261 1253.9383 1307.0698 1333.5273 1336.6127 1358.0397 1362.7358 1428.3097 1432.5067 1438.4428 1465.0056 1485.0605 1492.9068 1497.1916 1508.1951 1511.3223 1535.8496 1556.2100 1578.8899 1623.8167 1627.5014 1646.2046 1649.3328 1665.1618 3046.9872 3110.5145 3147.1312 3206.1476 3207.8238 3211.2085 3211.6032 3221.2178 3221.8420 3226.4783 3227.0694 3231.3031 3231.9340 3238.9175 3239.6997 4.1141 4.1856 2.8472 1.1376 4.6743 3.8649 4.2709 4.9010 4.3779 4.6720 5.4891 4.4076 2.8471 3.1686 3.4412 4.1629 3.9306 3.8976 2.8778 5.3458 3.0324 5.6409 6.8643 6.3474 5.6986 4.9676 5.6872 3.4409 1.6145 5.4648 1.7526 2.2431 2.8743 2.6551 1.7803 1.2560 1.3156 1.4224 5.7495 6.7081 1.4131 1.3970 1.3610 1.3225 1.4601 1.3689 4.5864 2.0289 1.7514 2.3527 1.8560 1.6216 2.0217 2.3763 1.4108 1.3186 2.1868 1.1253 1.6350 2.5123 2.2280 2.2216 2.2846 1.6201 2.4932 1.5027 3.4324 2.7143 1.2514 4.5704 2.5615 1.8887 2.3457 1.3137 2.0740 1.1411 3.0432 3.3861 4.1448 5.4661 5.3348 5.1860 6.3717 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