Gaussian 16 GINC-HORCAJUELO ALCAMI Optimization Benzpyrimoxan CONF4 octanol EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 88 88 618 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C16H15F3N2O3)] C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 325.17800959999977 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.351,1.0718,-1.8017;-4.8573,2.1006,.012;-5.6979,.1617,-.3951;4.5033,.6045,-.5563;2.4954,1.3787,.2733;1.2686,-1.06,1.4406;.9045,-2.4639,-.3302;2.2691,-2.3456,-2.2493;3.3813,.2962,.2074;4.3563,2.9043,.175;5.2422,1.683,.0028;3.0946,2.4976,.9138;2.6546,-.8519,-.4291;1.5837,-1.4816,.2213;2.9452,-1.3429,-1.683;.0487,-1.5006,2.0269;-1.1532,-.8813,1.367;-2.3657,-1.5585,1.36;-1.0853,.3833,.7878;-3.41,.2569,.1877;-3.4928,-.9955,.7791;-2.2011,.9454,.1962;1.2833,-2.8523,-1.54;-4.5818,.8888,-.4926;3.7015,.0257,1.2301;4.8895,3.6734,.7374;4.1002,3.3254,-.8004;5.6648,1.3803,.9704;6.0725,1.879,-.6755;2.3515,3.2952,.918;3.3259,2.2507,1.9592;.115,-1.178,3.0669;-.0219,-2.5895,2.0215;3.751,-.9194,-2.2693;-2.4362,-2.5438,1.8047;-.1572,.9389,.7807;-4.4201,-1.5519,.7872;-2.1168,1.9248,-.2579;.7175,-3.6632,-1.9842; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461676/Gau-3523954.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461676/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Benzpyrimoxan CONF4 octanol 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3418 1.3413 1.3356 1.3918 1.4218 1.4004 1.4217 1.3281 1.4233 1.3155 1.3259 1.3354 1.3159 1.5005 1.1052 1.5185 1.5176 1.0919 1.0929 1.0983 1.0899 1.0901 1.0988 1.4022 1.3776 1.0828 1.5045 1.0909 1.0912 1.3888 1.3926 1.3874 1.0832 1.3824 1.0817 1.3875 1.3912 1.4951 1.0814 1.0829 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.7844 111.2785 118.9002 116.984 116.0884 111.3823 109.0928 109.1758 107.7588 109.2054 110.2144 108.9488 109.8841 110.2074 110.1192 110.0556 107.6168 110.5757 109.7162 106.7122 110.2547 111.7393 107.7358 109.9969 106.8722 109.9081 111.8743 110.3861 107.7134 121.1114 123.8278 115.0366 119.9603 117.6801 122.358 123.154 116.1519 120.6938 112.1224 104.4235 111.2457 110.1782 110.9075 107.6811 119.9297 121.1463 118.9024 120.8938 119.8891 119.2148 120.521 120.7327 118.7417 119.7324 121.918 118.3368 119.7556 118.9883 121.252 120.1845 118.9727 120.8428 126.3762 116.3547 117.2682 106.2115 106.8098 111.5149 107.0201 111.823 113.0541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 3 61.5947 -179.5793 -59.0816 -56.1077 65.7182 -177.8284 -62.6111 177.7683 58.0478 57.8574 179.5041 -63.8812 -11.8288 168.6332 -70.9701 169.7535 53.8749 -178.9201 0.5956 -0.441 179.9191 0.3241 -179.481 -0.0127 179.6243 171.6981 -10.1827 -67.2391 110.88 51.8398 -130.041 50.9401 -70.5683 169.6491 171.6649 50.1565 -69.6261 -69.9059 168.5857 48.8031 -51.834 -170.449 69.6195 -172.4144 68.9706 -50.9609 69.105 -49.51 -169.4415 -2.5123 177.9616 179.2122 -0.314 -178.3916 1.405 -0.1688 179.6277 152.056 -29.6536 -92.1043 86.1862 27.0244 -154.6851 178.7955 -1.7674 0.4668 179.904 -179.3744 1.4155 -1.0668 179.7231 0.4556 179.727 -178.9853 0.2861 0.7448 -179.2201 179.9704 0.0056 -0.7857 179.9598 177.8946 -1.3599 0.1913 -179.8444 -178.536 1.4282 -116.7438 124.4979 3.6279 61.9542 -56.8041 -177.6741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 642 A 618 A 984 642 2100.3341133503 39 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= 5 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. One-electron integral symmetry used in STVInt NBasis= 618 RedAO= T EigKep= 1.08D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.06D-07 NBFU= 616 Berny optimization. local minimum Step number 12 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00262 0.00695 0.00842 0.01410 0.01425 0.01589 0.01606 0.01703 0.02201 0.02209 0.02240 0.02248 0.02251 0.02255 0.02260 0.02275 0.02436 0.02448 0.02575 0.02709 0.02728 0.03265 0.03804 0.03998 0.04957 0.05193 0.05389 0.05978 0.06105 0.06211 0.06878 0.07106 0.07426 0.07832 0.08666 0.10099 0.10472 0.10786 0.11615 0.11623 0.11853 0.11925 0.12701 0.14251 0.14434 0.15761 0.15993 0.15999 0.16001 0.16013 0.16111 0.17999 0.20383 0.22010 0.22219 0.22954 0.23057 0.23217 0.23511 0.23844 0.24147 0.24771 0.24896 0.24948 0.25005 0.25016 0.25193 0.25594 0.28596 0.29824 0.29989 0.31362 0.32533 0.33133 0.33586 0.33849 0.34082 0.34539 0.34645 0.34724 0.34745 0.34822 0.34915 0.35548 0.35613 0.35695 0.35729 0.35820 0.35928 0.38252 0.39631 0.41727 0.42548 0.43233 0.43379 0.45033 0.45172 0.47164 0.47423 0.47785 0.47928 0.51635 0.53948 0.56003 0.56789 0.57188 0.60197 0.61480 0.62402 0.63778 -3.62233548e-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 R39 R40 R41 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 A64 A65 A66 A67 A68 A69 A70 A71 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 2.57514 2.57423 2.55526 2.66686 2.72843 2.68588 2.72836 2.53763 2.72964 2.50707 2.52809 2.54673 2.50972 2.84063 2.08052 2.88142 2.88096 2.06777 2.06739 2.07630 2.06007 2.06034 2.07637 2.65896 2.61135 2.04741 2.85474 2.06274 2.06079 2.63828 2.64293 2.63065 2.04997 2.62614 2.04749 2.63414 2.63981 2.83184 2.04571 2.04857 2.05085 1.94116 1.93976 2.07538 2.03466 2.02122 1.94390 1.91356 1.90244 1.87943 1.89442 1.93018 1.90788 1.91942 1.91160 1.92311 1.91082 1.89091 1.92329 1.89904 1.84866 1.93532 1.95808 1.89665 1.91735 1.85018 1.90144 1.95868 1.93718 1.89629 2.10730 2.15813 2.01697 2.09971 2.04737 2.13610 2.14696 2.03992 2.09631 1.96462 1.80737 1.92404 1.92502 1.94025 1.89727 2.08210 2.11693 2.08369 2.10554 2.09215 2.08546 2.10023 2.09490 2.08799 2.10096 2.11191 2.07021 2.08545 2.09497 2.10271 2.09046 2.09311 2.09962 2.21045 2.02794 2.04480 1.84316 1.85763 1.95839 1.85859 1.95982 1.97697 1.07800 -3.12685 -1.01175 -0.99622 1.12912 -3.11785 -1.08392 3.10069 1.01058 1.00212 3.12207 -1.12334 -0.13778 3.00758 -1.28717 2.91708 0.89012 -3.13743 0.00019 0.00178 -3.13915 0.00319 -3.13865 -0.00341 3.13751 2.86896 -0.31705 -1.29660 1.80058 0.77067 -2.41533 0.91561 -1.18807 2.97081 3.02909 0.92541 -1.19889 -1.17792 3.00159 0.87729 -0.91874 -2.97235 1.18524 -3.02998 1.19960 -0.92599 1.17526 -0.87835 -3.00394 -0.04510 3.10035 3.13747 -0.00026 -3.10080 0.04105 -0.00152 3.14033 2.75955 -0.41530 -1.51467 1.59366 0.59118 -2.58368 3.10456 -0.04530 -0.00441 3.12891 -3.11155 0.04269 -0.00325 -3.13219 0.00682 3.13773 -3.12654 0.00437 0.00839 -3.13325 3.13739 -0.00426 -0.00162 -3.13248 3.12407 -0.00679 -0.00596 3.13568 -3.13202 0.00962 -2.04237 2.16781 0.06157 1.08360 -0.98941 -3.09566 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 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 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 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0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00003 0.00005 0.00003 0.00001 -0.00003 -0.00005 -0.00060 -0.00061 -0.00060 -0.00054 -0.00055 -0.00054 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00005 0.00004 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00007 0.00001 0.00001 0.00004 -0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00004 0.00002 0.00004 0.00001 0.00001 -0.00004 -0.00004 -0.00003 0.00019 0.00003 0.00020 0.00019 0.00016 -0.00012 0.00005 -0.00013 0.00010 -0.00003 -0.00004 0.00013 -0.00011 -0.00024 -0.00029 -0.00021 -0.00026 -0.00021 -0.00026 0.00003 -0.00001 -0.00003 0.00003 -0.00002 -0.00004 0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00015 -0.00002 0.00020 0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00004 0.00009 0.00004 0.00009 0.00008 0.00013 0.00003 0.00004 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00003 -0.00044 -0.00041 -0.00040 -0.00040 -0.00037 -0.00037 -0.00004 0.00001 -0.00005 -0.00002 0.00007 -0.00002 0.00006 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00002 0.00000 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00003 0.00003 0.00002 -0.00001 0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00002 0.00001 -0.00001 -0.00005 -0.00005 -0.00002 -0.00001 0.00005 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00004 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00006 -0.00001 -0.00000 0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00012 0.00017 0.00014 -0.00010 -0.00009 -0.00010 -0.00004 -0.00010 -0.00009 -0.00005 -0.00006 -0.00007 0.00030 0.00024 -0.00006 -0.00007 -0.00009 0.00002 0.00009 -0.00007 0.00009 -0.00002 -0.00002 0.00004 -0.00012 0.00049 0.00050 0.00052 0.00053 0.00053 0.00054 0.00006 0.00009 0.00004 0.00012 0.00015 0.00010 0.00007 0.00010 0.00004 0.00002 0.00003 -0.00000 -0.00005 -0.00005 -0.00008 0.00001 0.00002 -0.00001 0.00001 -0.00006 -0.00000 -0.00007 0.00003 0.00003 0.00004 0.00003 0.00023 0.00029 0.00020 0.00026 0.00027 0.00033 0.00007 0.00006 0.00001 0.00000 -0.00009 -0.00005 -0.00003 0.00001 0.00004 -0.00000 0.00004 -0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00006 -0.00002 0.00004 0.00008 0.00004 0.00001 -0.00006 -0.00009 -0.00104 -0.00102 -0.00101 -0.00094 -0.00092 -0.00091 2.57510 2.57424 2.55521 2.66685 2.72850 2.68585 2.72843 2.53760 2.72970 2.50703 2.52809 2.54673 2.50968 2.84063 2.08053 2.88139 2.88093 2.06778 2.06740 2.07629 2.06006 2.06034 2.07636 2.65900 2.61133 2.04742 2.85470 2.06274 2.06078 2.63829 2.64293 2.63065 2.04997 2.62613 2.04749 2.63413 2.63982 2.83183 2.04572 2.04857 2.05085 1.94110 1.93976 2.07541 2.03469 2.02124 1.94389 1.91360 1.90240 1.87945 1.89442 1.93016 1.90791 1.91946 1.91158 1.92313 1.91081 1.89085 1.92324 1.89902 1.84865 1.93536 1.95810 1.89665 1.91734 1.85018 1.90141 1.95868 1.93722 1.89629 2.10727 2.15817 2.01696 2.09975 2.04734 2.13608 2.14696 2.03990 2.09632 1.96456 1.80736 1.92404 1.92506 1.94027 1.89730 2.08211 2.11693 2.08367 2.10555 2.09215 2.08546 2.10023 2.09491 2.08798 2.10093 2.11195 2.07020 2.08546 2.09495 2.10272 2.09048 2.09308 2.09962 2.21043 2.02794 2.04481 1.84316 1.85767 1.95837 1.85859 1.95980 1.97697 1.07812 -3.12668 -1.01160 -0.99633 1.12903 -3.11795 -1.08396 3.10059 1.01049 1.00207 3.12201 -1.12341 -0.13748 3.00782 -1.28723 2.91700 0.89003 -3.13742 0.00027 0.00171 -3.13906 0.00317 -3.13867 -0.00338 3.13739 2.86945 -0.31655 -1.29608 1.80111 0.77120 -2.41480 0.91567 -1.18798 2.97085 3.02921 0.92556 -1.19879 -1.17785 3.00169 0.87733 -0.91872 -2.97232 1.18524 -3.03003 1.19956 -0.92607 1.17527 -0.87833 -3.00395 -0.04509 3.10029 3.13747 -0.00033 -3.10077 0.04107 -0.00148 3.14036 2.75979 -0.41501 -1.51447 1.59392 0.59145 -2.58335 3.10462 -0.04524 -0.00441 3.12892 -3.11163 0.04265 -0.00328 -3.13218 0.00686 3.13773 -3.12650 0.00437 0.00840 -3.13322 3.13735 -0.00426 -0.00168 -3.13250 3.12411 -0.00671 -0.00592 3.13569 -3.13208 0.00953 -2.04341 2.16679 0.06056 1.08266 -0.99034 -3.09656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001737 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.806914e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3627 1.3622 1.3522 1.4112 1.4438 1.4213 1.4438 1.3429 1.4445 1.3267 1.3378 1.3477 1.3281 1.5032 1.101 1.5248 1.5245 1.0942 1.094 1.0987 1.0901 1.0903 1.0988 1.4071 1.3819 1.0834 1.5107 1.0916 1.0905 1.3961 1.3986 1.3921 1.0848 1.3897 1.0835 1.3939 1.3969 1.4985 1.0825 1.0841 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.2204 111.1401 118.9106 116.5775 115.8076 111.3773 109.6388 109.0016 107.6831 108.542 110.5913 109.3133 109.9747 109.5264 110.1864 109.4819 108.3409 110.1963 108.807 105.9202 110.8854 112.1896 108.67 109.856 106.0073 108.9444 112.2243 110.9924 108.6492 120.7395 123.6518 115.5639 120.3044 117.3056 122.3895 123.0117 116.8787 120.1096 112.5646 103.5548 110.2396 110.2953 111.1682 108.7058 119.2954 121.291 119.3865 120.6387 119.8713 119.4883 120.3341 120.0288 119.6331 120.3764 121.0033 118.6142 119.4875 120.0329 120.4767 119.7744 119.9261 120.2995 126.6495 116.1923 117.1582 105.6053 106.4346 112.2075 106.4893 112.2892 113.2721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 61.7649 -179.1554 -57.9689 -57.0794 64.6937 -178.6395 -62.1038 177.6565 57.902 57.4173 178.8814 -64.3624 -7.8944 172.3218 -73.7494 167.1361 51.0002 -179.7617 0.0108 0.102 -179.86 0.1827 -179.8316 -0.1956 179.7661 164.3791 -18.1654 -74.2898 103.1658 44.1561 -138.3884 52.4605 -68.0716 170.2151 173.554 53.022 -68.6914 -67.4896 171.9783 50.265 -52.6399 -170.303 67.9093 -173.6048 68.7321 -53.0556 67.3376 -50.3255 -172.1132 -2.5839 177.6371 179.7639 -0.0151 -177.6628 2.3519 -0.087 179.9277 158.1108 -23.7951 -86.7843 91.3098 33.872 -148.034 177.8779 -2.5956 -0.2529 179.2736 -178.2786 2.4462 -0.1862 -179.4614 0.3909 179.7789 -179.1374 0.2506 0.4809 -179.522 179.759 -0.2439 -0.0926 -179.4778 178.9962 -0.3889 -0.3414 179.6615 -179.4518 0.5511 -117.019 124.2062 3.5275 62.0856 -56.6893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0395923906 PCM SMD-Coulomb. 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4.238046 4.127957 5.304421 5.296816 6.478438 6.458441 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6717,-.7691,-1.984;5.0241,-2.1721,-.3657;5.9528,-.2061,-.3197;-4.6008,-.3612,-.4128;-2.5341,-1.4142,-.1063;-1.1128,.808,1.5033;-.7843,2.4756,-.0691;-2.2636,2.6727,-1.9259;-3.3318,-.2783,.1992;-4.5388,-2.7849,-.1855;-5.3362,-1.5092,.0626;-3.1385,-2.6254,.3959;-2.6064,.938,-.3047;-1.4761,1.4329,.3716;-2.951,1.6106,-1.4616;.1328,1.1761,2.1353;1.338,.6555,1.388;2.5757,1.2748,1.5715;1.246,-.4583,.5471;3.6092,-.318,.093;3.7131,.791,.9311;2.3749,-.9421,-.103;-1.2146,3.0443,-1.201;4.8071,-.8536,-.6307;-3.4632,-.2262,1.2911;-5.0447,-3.6379,.2769;-4.4682,-2.9686,-1.2617;-5.543,-1.3786,1.1338;-6.2824,-1.5032,-.4788;-2.4743,-3.4379,.1004;-3.1709,-2.5795,1.4933;.0676,.71,3.1202;.1858,2.2578,2.2631;-3.8086,1.2908,-2.0413;2.6539,2.1464,2.2126;.289,-.9417,.3904;4.6672,1.281,1.0776;2.2945,-1.8012,-.7594;-.6427,3.8951,-1.5571; 0.4068792 0.1113647 0.1006906 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 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. One-electron integral symmetry used in STVInt NBasis= 618 RedAO= T EigKep= 1.11D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.41D-07 NBFU= 616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 -1.68306926e+00 -8.73154744e-01 2.26066405e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001915826 0.002854905 -0.017201713 -0.004542168 0.015574172 0.005954719 -0.013204637 -0.008110793 0.001341514 0.007090396 -0.004746052 -0.010145337 -0.012121245 0.001761701 -0.001688475 0.006814928 0.007596169 0.008546422 -0.009246465 -0.006588026 0.004476483 0.003167143 -0.004522982 -0.011743852 -0.002285167 -0.011879041 0.004541275 0.001367279 0.004359810 -0.000788954 0.009285958 0.007307729 0.003068742 0.001251101 0.010689503 0.006310935 0.000912425 -0.000168700 0.000241205 0.005537794 0.002590263 -0.002616768 0.007788854 0.006775469 -0.001401273 -0.008156662 -0.004858461 0.007254822 0.000383147 -0.000457323 0.001252891 -0.000594124 -0.004246889 0.002077437 0.004351530 0.003196227 -0.000223457 0.001022583 -0.000205493 0.000528870 -0.004584979 -0.003838346 0.000602133 0.000892568 0.005335349 -0.002219149 -0.006680057 -0.007479935 -0.003963471 0.010736249 -0.008441831 0.007545764 -0.000847459 0.000845588 -0.000386595 0.000902686 0.001002375 0.001030501 -0.000884501 -0.001028826 -0.001240817 -0.000450969 -0.001559423 0.001002621 0.000168409 -0.000647316 -0.001075906 -0.001116463 -0.000104034 -0.000651553 -0.000256050 -0.001784509 0.000644268 0.000838207 0.001121223 0.000563034 0.000900169 -0.000083224 -0.001024260 0.000914363 0.001272409 0.001116457 0.000123643 -0.001170252 0.000273804 0.002320681 -0.000862639 0.000372971 -0.001728195 0.000797569 -0.001102048 -0.001327363 0.000825233 -0.000801433 -0.000659435 -0.001121599 -0.000471810 0.017201713 0.005055390 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1253.84463936685 -1253.84464300519 -0.000003638345 -1253.84464300996 -0.000000004769 -1253.84464304947 -0.000000039501 -1253.84464305114 -0.000000001671 -1253.84464305141 -0.000000000272 -1253.84464305131 0.000000000097 -1253.84464305142 -0.000000000109 -1253.84464305 8 1.249165530891e+03 -7.090318320420e+03 2.512208573927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32612.100S 2024-08-23T12:09:52.000 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 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.085646 -0.086222 -0.161732 -0.188361 -0.103231 -0.013996 -0.121397 -0.209824 -0.698400 -0.243940 -0.230665 -0.163190 0.368632 -0.010442 -0.240546 -0.353517 0.637098 -0.304046 -0.384574 -1.042949 -0.474415 0.361852 0.059208 1.029516 0.182053 0.175677 0.174613 0.165758 0.180831 0.186235 0.164310 0.215816 0.189702 0.172547 0.156709 0.196785 0.164807 0.167336 0.167608 -0.00000 -24.72195 -24.71709 -24.71642 -19.17873 -19.14132 -19.13954 -14.32698 -14.32203 -10.43562 -10.29243 -10.28486 -10.24881 -10.23849 -10.22681 -10.21992 -10.21855 -10.20659 -10.20084 -10.20083 -10.19401 -10.19343 -10.18670 -10.18516 -10.16873 -1.32287 -1.23751 -1.23174 -1.10434 -1.08546 -1.01550 -0.99471 -0.89829 -0.88420 -0.83302 -0.80907 -0.78334 -0.76545 -0.74437 -0.70274 -0.70187 -0.68300 -0.65211 -0.64546 -0.63432 -0.61920 -0.60177 -0.59716 -0.58713 -0.57303 -0.55674 -0.55174 -0.52020 -0.51081 -0.50282 -0.48837 -0.48378 -0.48213 -0.47523 -0.46801 -0.46350 -0.46034 -0.45876 -0.45033 -0.44465 -0.44380 -0.44340 -0.42846 -0.42779 -0.42223 -0.42182 -0.41388 -0.40221 -0.38961 -0.38390 -0.36964 -0.36023 -0.35665 -0.35566 -0.35027 -0.33244 -0.31308 -0.31238 -0.28702 -0.27808 -0.27577 -0.27285 -0.27055 -0.26698 -0.04823 -0.03939 -0.03689 -0.02647 0.00491 0.01507 0.01707 0.01946 0.02718 0.02959 0.03500 0.04069 0.04304 0.04448 0.04633 0.05173 0.05534 0.05770 0.06334 0.06743 0.06976 0.07403 0.07942 0.08513 0.08650 0.09033 0.09330 0.09769 0.10087 0.10570 0.10615 0.10981 0.11226 0.11548 0.11867 0.12298 0.12548 0.12719 0.13220 0.13581 0.13918 0.13994 0.14642 0.14824 0.15168 0.15403 0.15746 0.16108 0.16659 0.17096 0.17274 0.17408 0.17636 0.18104 0.18373 0.18612 0.18701 0.19070 0.19512 0.19777 0.20247 0.20264 0.20506 0.20750 0.20979 0.21171 0.21404 0.21503 0.21747 0.22008 0.22569 0.22774 0.23070 0.23425 0.23486 0.23860 0.24141 0.24264 0.24458 0.24764 0.25090 0.25273 0.25725 0.25979 0.26223 0.26678 0.26925 0.27110 0.27622 0.27701 0.27981 0.28331 0.28464 0.28833 0.29292 0.29441 0.29648 0.30156 0.30461 0.31022 0.31434 0.31819 0.31841 0.32060 0.32817 0.33257 0.33882 0.34195 0.34586 0.34793 0.35346 0.35821 0.36047 0.36417 0.36541 0.37382 0.37631 0.38262 0.38818 0.39032 0.39261 0.39822 0.40536 0.41363 0.41409 0.42091 0.42428 0.42879 0.43354 0.43844 0.44682 0.45583 0.45890 0.46621 0.47529 0.48344 0.49067 0.49426 0.49994 0.50995 0.51826 0.52123 0.53129 0.53463 0.54539 0.55385 0.55517 0.56085 0.56662 0.57197 0.57403 0.58081 0.59071 0.59201 0.59528 0.60605 0.61215 0.61946 0.62192 0.62370 0.63449 0.63998 0.65227 0.66003 0.66164 0.67053 0.67404 0.68277 0.68417 0.68849 0.69349 0.69422 0.70098 0.70164 0.70606 0.71016 0.71183 0.71708 0.71827 0.73299 0.74216 0.74292 0.74690 0.75037 0.75595 0.76221 0.76732 0.77314 0.78368 0.79209 0.79754 0.81218 0.81836 0.83113 0.84500 0.85227 0.86578 0.87314 0.88078 0.88859 0.89879 0.91120 0.91899 0.92366 0.92505 0.92990 0.93943 0.95176 0.95741 0.96970 0.97974 0.99161 1.00041 1.00345 1.00917 1.01382 1.02945 1.03308 1.03854 1.04922 1.05000 1.06397 1.07311 1.08458 1.09357 1.09901 1.10313 1.10744 1.11381 1.12812 1.14000 1.14208 1.15690 1.16358 1.17257 1.17911 1.19566 1.22049 1.23752 1.25490 1.26271 1.27205 1.30516 1.31594 1.32123 1.33329 1.34066 1.34947 1.36358 1.37053 1.38043 1.39113 1.39462 1.39856 1.41343 1.41851 1.42630 1.42762 1.44054 1.45076 1.45297 1.46992 1.47822 1.48365 1.49673 1.50527 1.50854 1.51449 1.51929 1.52415 1.52872 1.53536 1.54736 1.55249 1.56997 1.57256 1.57340 1.58218 1.58684 1.59674 1.60317 1.60621 1.61732 1.62804 1.62989 1.64085 1.64479 1.65067 1.65563 1.66413 1.66943 1.67703 1.68630 1.69991 1.71275 1.71743 1.72277 1.73998 1.74261 1.74628 1.75794 1.76432 1.77459 1.78105 1.79089 1.79517 1.80151 1.81108 1.81321 1.81911 1.83012 1.85865 1.87376 1.87793 1.88129 1.89615 1.89650 1.91842 1.92092 1.92585 1.93258 1.94307 1.94651 1.96054 1.96576 1.98519 1.98843 1.99922 2.01137 2.01835 2.02559 2.04917 2.06137 2.07449 2.08407 2.08915 2.10987 2.12398 2.14145 2.14773 2.15237 2.16298 2.17832 2.18009 2.19226 2.22621 2.24797 2.25591 2.27005 2.28150 2.28709 2.29231 2.30050 2.30808 2.33075 2.35028 2.36041 2.38555 2.40225 2.40794 2.42069 2.43005 2.44938 2.46937 2.49102 2.50226 2.52601 2.53184 2.55840 2.58634 2.59443 2.59679 2.62627 2.62680 2.63776 2.66788 2.67699 2.68104 2.68455 2.71294 2.71817 2.72735 2.73513 2.74617 2.74748 2.75766 2.76488 2.77720 2.78425 2.78735 2.79384 2.81163 2.82047 2.82457 2.83194 2.84393 2.85138 2.85478 2.86192 2.86445 2.88260 2.89127 2.91026 2.91545 2.92448 2.93929 2.94519 2.94783 2.95392 2.95658 2.98590 2.99279 2.99882 3.00209 3.01926 3.03581 3.04334 3.07716 3.09197 3.10127 3.12213 3.14366 3.18283 3.19593 3.21877 3.23354 3.25641 3.26106 3.30539 3.32227 3.35757 3.36352 3.38655 3.40858 3.41837 3.44598 3.45566 3.50683 3.52281 3.59506 3.61631 3.64979 3.68439 3.69634 3.70734 3.74149 3.74526 3.75275 3.76353 3.76574 3.77798 3.78063 3.79550 3.80952 3.83434 3.88074 3.89760 3.92226 3.92718 3.94907 3.96546 3.96989 3.98858 4.00750 4.02125 4.06173 4.07522 4.10915 4.13377 4.15158 4.16145 4.18295 4.19250 4.20570 4.23547 4.30829 4.32542 4.35340 4.42312 4.54586 4.70877 4.84873 4.88606 4.92541 4.93797 5.10054 5.12155 5.14428 5.27329 5.37640 5.44426 5.46682 5.59569 5.75224 5.83422 6.30576 6.33933 6.35437 6.36955 6.38302 6.43343 6.48426 6.69631 6.75011 23.49495 23.64134 23.70370 23.78901 23.87115 23.87449 23.88180 23.92524 23.93945 23.95161 23.95870 23.96922 24.05839 24.09366 24.10037 24.18175 35.63213 35.67445 49.94679 49.95147 49.97415 66.73960 66.77014 66.82679 1-A. 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 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.094549 -0.097188 -0.161557 -0.180580 -0.117954 -0.017955 -0.113274 -0.201565 -0.890369 -0.250490 -0.228265 -0.138854 0.455412 0.013091 -0.219520 -0.366098 0.491366 -0.320112 -0.234691 -1.008263 -0.385177 0.241410 0.052422 1.067519 0.186552 0.177060 0.177250 0.168145 0.182808 0.185682 0.166610 0.221478 0.197402 0.176641 0.161062 0.191625 0.168241 0.171687 0.173001 -0.00000 -1.69731865e+00 -8.96697884e-01 2.35640011e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3142 -2.2792 5.9894 7.7252 -142.4232 -132.2071 -138.0371 27.7880 -1.7863 7.3744 -4.8674 5.3487 -0.4813 27.7880 -1.7863 7.3744 -148.4484 -57.9548 26.8966 -2.1639 -46.3917 60.0778 23.2607 -12.9615 18.2371 -1.3136 -9675.5533 -2260.0620 -1088.6324 556.3184 -15.8491 154.7862 63.9828 -100.9871 102.3923 -1906.3496 -1810.3760 -594.2637 40.9031 -83.1805 59.6208 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -1253.8446431 4.896E-9 8.586E-6 -4.4235236,6.5227562,-2.0992326,19.8721074,4.64591,-4.8394023 C01 [X(C16H15F3N2O3)] 1.7313424 0.5653121 2.4331985 0.000002422 -0.000000730 0.000016585 -0.000002024 -0.000004275 0.000008368 0.000019648 0.000004322 0.000000974 -0.000013111 -0.000007781 -0.000006814 -0.000004040 -0.000005645 -0.000001909 0.000012422 0.000004488 -0.000028123 0.000005153 0.000012790 0.000002252 -0.000010860 -0.000002128 0.000000820 0.000006753 0.000008482 -0.000011294 -0.000005310 -0.000010363 0.000002670 0.000005234 0.000020081 0.000006059 0.000004462 0.000014038 0.000000409 0.000014533 0.000001503 -0.000011030 -0.000021631 -0.000010523 0.000029876 0.000000547 0.000008742 -0.000000059 -0.000015794 -0.000005551 0.000008943 0.000010565 -0.000011354 0.000007376 0.000004600 -0.000004238 0.000000461 0.000001022 0.000003093 -0.000000371 -0.000002992 -0.000014706 0.000003860 0.000000832 0.000008109 0.000004075 0.000005834 -0.000005449 0.000000577 0.000012200 -0.000005580 -0.000012951 -0.000034762 -0.000010025 -0.000012496 0.000000819 -0.000000050 0.000000178 -0.000001855 0.000007581 -0.000003800 -0.000002201 0.000007264 -0.000003255 0.000001820 0.000000708 -0.000003292 -0.000002117 0.000002303 -0.000003111 -0.000002367 0.000002295 0.000000620 -0.000002767 0.000000680 0.000000047 0.000005797 -0.000001351 0.000000837 0.000003954 -0.000000439 -0.000000257 0.000000796 0.000003653 -0.000002337 0.000001817 -0.000003976 0.000001764 0.000001262 0.000000034 0.000000144 0.000000994 -0.000006840 0.000004336 -0.000000129 -0.000000469 0.000001855 -0.000001525 0.000001308 -0.000001986 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6508,.9491,-1.7197;-4.9957,2.0777,.1019;-5.8812,.1059,-.1376;4.6617,.5317,-.4096;2.5807,1.4742,.0953;1.2441,-1.0031,1.3704;.9151,-2.4167,-.4336;2.3554,-2.29,-2.3268;3.4091,.3247,.2067;4.5536,2.8895,.1896;5.3833,1.6107,.2227;3.1707,2.6083,.7664;2.6984,-.8171,-.4645;1.5946,-1.4375,.1491;3.0306,-1.2953,-1.7177;.0213,-1.4942,1.9621;-1.2115,-.8946,1.3274;-2.4312,-1.5649,1.4371;-1.1623,.3371,.6666;-3.5317,.2104,.242;-3.5929,-1.0164,.901;-2.3158,.8872,.1207;1.3314,-2.7941,-1.6477;-4.757,.8213,-.3672;3.5665,.1087,1.2747;5.0517,3.6734,.7681;4.4546,3.2345,-.8439;5.6173,1.3222,1.2567;6.3168,1.7111,-.3313;2.4827,3.44,.6126;3.229,2.3951,1.8428;.0991,-1.1835,3.0056;-.0058,-2.5837,1.9227;3.8678,-.8694,-2.2576;-2.4762,-2.5263,1.9377;-.2197,.8621,.5677;-4.5328,-1.5463,.9886;-2.2686,1.8386,-.3969;.7697,-3.5939,-2.1195; Gaussian 16 GINC-HORCAJUELO ALCAMI Optimization Benzpyrimoxan CONF4 octanol EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6508,.9491,-1.7197;-4.9957,2.0777,.1019;-5.8812,.1059,-.1376;4.6617,.5317,-.4096;2.5807,1.4742,.0953;1.2441,-1.003,1.3704;.9151,-2.4167,-.4336;2.3554,-2.29,-2.3268;3.4091,.3247,.2067;4.5536,2.8895,.1896;5.3833,1.6107,.2227;3.1707,2.6083,.7664;2.6984,-.8171,-.4645;1.5946,-1.4375,.1491;3.0306,-1.2953,-1.7177;.0213,-1.4942,1.9621;-1.2115,-.8946,1.3274;-2.4312,-1.5649,1.4371;-1.1623,.3371,.6666;-3.5317,.2104,.242;-3.5929,-1.0164,.901;-2.3158,.8872,.1207;1.3314,-2.7941,-1.6477;-4.757,.8213,-.3672;3.5665,.1087,1.2747;5.0517,3.6734,.7681;4.4546,3.2345,-.8439;5.6173,1.3222,1.2567;6.3168,1.7111,-.3313;2.4827,3.44,.6126;3.229,2.3951,1.8428;.0991,-1.1835,3.0056;-.0058,-2.5837,1.9226;3.8678,-.8694,-2.2576;-2.4762,-2.5263,1.9377;-.2197,.8621,.5677;-4.5328,-1.5463,.9886;-2.2687,1.8386,-.3969;.7697,-3.5939,-2.1195; Optimization Benzpyrimoxan CONF4 octanol Redundant internal coordinates found in file. (old form). 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3627 1.3622 1.3522 1.4112 1.4438 1.4213 1.4438 1.3429 1.4445 1.3267 1.3378 1.3477 1.3281 1.5032 1.101 1.5248 1.5245 1.0942 1.094 1.0987 1.0901 1.0903 1.0988 1.4071 1.3819 1.0834 1.5107 1.0916 1.0905 1.3961 1.3986 1.3921 1.0848 1.3897 1.0835 1.3939 1.3969 1.4985 1.0825 1.0841 1.0853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.2204 111.1401 118.9106 116.5775 115.8076 111.3773 109.6388 109.0016 107.6831 108.542 110.5913 109.3133 109.9747 109.5264 110.1864 109.4819 108.3409 110.1963 108.807 105.9202 110.8854 112.1896 108.67 109.856 106.0073 108.9444 112.2243 110.9924 108.6492 120.7395 123.6518 115.5639 120.3044 117.3056 122.3895 123.0117 116.8787 120.1096 112.5646 103.5548 110.2396 110.2953 111.1682 108.7058 119.2954 121.291 119.3865 120.6387 119.8713 119.4883 120.3341 120.0288 119.6331 120.3764 121.0033 118.6142 119.4875 120.0329 120.4767 119.7744 119.9261 120.2995 126.6495 116.1923 117.1582 105.6053 106.4346 112.2075 106.4893 112.2892 113.2721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 3 61.7649 -179.1554 -57.9689 -57.0794 64.6937 -178.6395 -62.1038 177.6565 57.902 57.4173 178.8814 -64.3624 -7.8944 172.3218 -73.7494 167.1361 51.0002 -179.7617 0.0108 0.102 -179.86 0.1827 -179.8316 -0.1956 179.7661 164.3791 -18.1654 -74.2898 103.1658 44.1561 -138.3884 52.4605 -68.0716 170.2151 173.554 53.022 -68.6914 -67.4896 171.9783 50.265 -52.6399 -170.303 67.9093 -173.6048 68.7321 -53.0556 67.3376 -50.3255 -172.1132 -2.5839 177.6371 179.7639 -0.0151 -177.6628 2.3519 -0.087 179.9277 158.1108 -23.7951 -86.7843 91.3098 33.872 -148.034 177.8779 -2.5956 -0.2529 179.2736 -178.2786 2.4462 -0.1862 -179.4614 0.3909 179.7789 -179.1374 0.2506 0.4809 -179.522 179.759 -0.2439 -0.0926 -179.4778 178.9962 -0.3889 -0.3414 179.6615 -179.4518 0.5511 -117.019 124.2062 3.5275 62.0856 -56.6893 -177.368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00055 0.00187 0.00294 0.00529 0.00849 0.01000 0.01355 0.01465 0.01584 0.01660 0.01731 0.01834 0.01917 0.02002 0.02100 0.02242 0.02400 0.02558 0.02808 0.02905 0.02921 0.03037 0.03251 0.03950 0.03968 0.04580 0.04771 0.05072 0.05659 0.06014 0.06254 0.06483 0.07096 0.07140 0.07547 0.08374 0.09613 0.09835 0.10053 0.10159 0.10939 0.11160 0.11616 0.11621 0.11874 0.12114 0.12258 0.12576 0.12892 0.13614 0.14227 0.14687 0.18329 0.19139 0.19167 0.19246 0.19555 0.19794 0.20103 0.20640 0.20998 0.21360 0.23034 0.23183 0.23953 0.24159 0.24392 0.24956 0.25345 0.25873 0.26050 0.26194 0.26243 0.29164 0.29672 0.30250 0.30426 0.30800 0.30829 0.31856 0.32349 0.32728 0.33024 0.33109 0.33441 0.33498 0.33685 0.34113 0.34359 0.34949 0.35230 0.35391 0.35542 0.35781 0.36112 0.36138 0.36515 0.37985 0.39448 0.41419 0.42087 0.43672 0.44868 0.46553 0.46744 0.49422 0.49814 0.50646 0.50717 0.53444 0.58819 Angle between quadratic step and forces= 78.96 degrees. 1 2 3 0.00205128 0.00000601 0.00000000 0.00000569 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A64 A65 A66 A67 A68 A69 A70 A71 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 2.57514 2.57423 2.55526 2.66686 2.72843 2.68588 2.72836 2.53763 2.72964 2.50707 2.52809 2.54673 2.50972 2.84063 2.08052 2.88142 2.88096 2.06777 2.06739 2.07630 2.06007 2.06034 2.07637 2.65896 2.61135 2.04741 2.85474 2.06274 2.06079 2.63828 2.64293 2.63065 2.04997 2.62614 2.04749 2.63414 2.63981 2.83184 2.04571 2.04857 2.05085 1.94116 1.93976 2.07538 2.03466 2.02122 1.94390 1.91356 1.90244 1.87943 1.89442 1.93018 1.90788 1.91942 1.91160 1.92311 1.91082 1.89091 1.92329 1.89904 1.84866 1.93532 1.95808 1.89665 1.91735 1.85018 1.90144 1.95868 1.93718 1.89629 2.10730 2.15813 2.01697 2.09971 2.04737 2.13610 2.14696 2.03992 2.09631 1.96462 1.80737 1.92404 1.92502 1.94025 1.89727 2.08210 2.11693 2.08369 2.10554 2.09215 2.08546 2.10023 2.09490 2.08799 2.10096 2.11191 2.07021 2.08545 2.09497 2.10271 2.09046 2.09311 2.09962 2.21045 2.02794 2.04480 1.84316 1.85763 1.95839 1.85859 1.95982 1.97697 1.07800 -3.12685 -1.01175 -0.99622 1.12912 -3.11785 -1.08392 3.10069 1.01058 1.00212 3.12207 -1.12334 -0.13778 3.00758 -1.28717 2.91708 0.89012 -3.13743 0.00019 0.00178 -3.13915 0.00319 -3.13865 -0.00341 3.13751 2.86896 -0.31705 -1.29660 1.80058 0.77067 -2.41533 0.91561 -1.18807 2.97081 3.02909 0.92541 -1.19889 -1.17792 3.00159 0.87729 -0.91874 -2.97235 1.18524 -3.02998 1.19960 -0.92599 1.17526 -0.87835 -3.00394 -0.04510 3.10035 3.13747 -0.00026 -3.10080 0.04105 -0.00152 3.14033 2.75955 -0.41530 -1.51467 1.59366 0.59118 -2.58368 3.10456 -0.04530 -0.00441 3.12891 -3.11155 0.04269 -0.00325 -3.13219 0.00682 3.13773 -3.12654 0.00437 0.00839 -3.13325 3.13739 -0.00426 -0.00162 -3.13248 3.12407 -0.00679 -0.00596 3.13568 -3.13202 0.00962 -2.04237 2.16781 0.06157 1.08360 -0.98941 -3.09566 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 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 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00017 -0.00009 -0.00003 0.00007 0.00000 0.00004 -0.00006 0.00007 -0.00002 0.00003 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00007 -0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00005 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00002 -0.00000 0.00003 -0.00001 -0.00004 0.00004 0.00002 -0.00000 -0.00000 -0.00000 -0.00006 -0.00002 -0.00003 -0.00002 0.00005 0.00002 -0.00000 0.00000 0.00001 -0.00003 -0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00009 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00013 -0.00008 0.00001 -0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00012 -0.00003 -0.00008 -0.00003 0.00002 0.00008 0.00013 0.00009 -0.00003 0.00001 -0.00002 -0.00005 -0.00009 -0.00005 -0.00005 -0.00004 -0.00006 0.00012 -0.00000 0.00041 0.00034 0.00035 -0.00018 -0.00006 -0.00005 0.00004 -0.00003 -0.00004 0.00009 -0.00000 0.00003 -0.00003 0.00006 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00006 0.00002 0.00003 -0.00002 -0.00004 -0.00003 -0.00008 0.00005 0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00007 0.00006 0.00005 0.00017 0.00005 0.00023 0.00010 0.00000 0.00000 -0.00006 -0.00005 0.00036 0.00060 0.00036 0.00060 0.00043 0.00067 0.00039 0.00029 0.00015 0.00006 -0.00049 -0.00035 -0.00025 -0.00011 0.00019 -0.00012 0.00028 -0.00003 0.00001 0.00020 -0.00013 0.00006 -0.00043 -0.00012 0.00048 0.00079 0.00033 0.00014 -0.00056 -0.00075 -0.00786 -0.00782 -0.00770 -0.00697 -0.00693 -0.00681 -0.00017 0.00017 -0.00009 -0.00003 0.00007 0.00000 0.00004 -0.00006 0.00007 -0.00002 0.00003 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00007 -0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00005 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00002 -0.00000 0.00003 -0.00001 -0.00004 0.00004 0.00002 -0.00000 -0.00000 -0.00000 -0.00006 -0.00002 -0.00003 -0.00002 0.00005 0.00002 -0.00000 0.00000 0.00001 -0.00003 -0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00009 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00013 -0.00008 0.00001 -0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00012 -0.00003 -0.00008 -0.00003 0.00002 0.00008 0.00013 0.00009 -0.00003 0.00001 -0.00002 -0.00005 -0.00009 -0.00005 -0.00005 -0.00004 -0.00006 0.00012 -0.00000 0.00041 0.00034 0.00035 -0.00018 -0.00006 -0.00005 0.00004 -0.00003 -0.00004 0.00009 -0.00000 0.00003 -0.00003 0.00006 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00006 0.00002 0.00003 -0.00002 -0.00004 -0.00003 -0.00008 0.00005 0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00007 0.00006 0.00005 0.00017 0.00005 0.00023 0.00010 0.00000 0.00000 -0.00006 -0.00005 0.00036 0.00060 0.00036 0.00060 0.00043 0.00067 0.00039 0.00029 0.00015 0.00006 -0.00049 -0.00035 -0.00025 -0.00011 0.00019 -0.00012 0.00028 -0.00003 0.00001 0.00020 -0.00013 0.00006 -0.00043 -0.00012 0.00048 0.00079 0.00033 0.00014 -0.00056 -0.00075 -0.00786 -0.00782 -0.00770 -0.00697 -0.00693 -0.00681 2.57497 2.57440 2.55517 2.66683 2.72850 2.68588 2.72840 2.53758 2.72971 2.50704 2.52812 2.54676 2.50969 2.84064 2.08054 2.88140 2.88094 2.06778 2.06740 2.07630 2.06006 2.06034 2.07637 2.65903 2.61133 2.04742 2.85472 2.06274 2.06079 2.63828 2.64295 2.63068 2.04997 2.62612 2.04749 2.63411 2.63983 2.83188 2.04572 2.04859 2.05085 1.94113 1.93975 2.07542 2.03468 2.02123 1.94390 1.91358 1.90243 1.87945 1.89441 1.93014 1.90792 1.91944 1.91160 1.92311 1.91082 1.89084 1.92326 1.89901 1.84863 1.93537 1.95809 1.89665 1.91735 1.85018 1.90141 1.95868 1.93721 1.89628 2.10729 2.15814 2.01698 2.09975 2.04736 2.13607 2.14696 2.03992 2.09631 1.96459 1.80734 1.92401 1.92511 1.94025 1.89729 2.08213 2.11693 2.08366 2.10556 2.09216 2.08544 2.10023 2.09493 2.08796 2.10093 2.11203 2.07013 2.08546 2.09493 2.10275 2.09049 2.09308 2.09961 2.21044 2.02792 2.04482 1.84316 1.85776 1.95836 1.85850 1.95979 1.97699 1.07808 -3.12672 -1.01165 -0.99625 1.12913 -3.11786 -1.08396 3.10060 1.01053 1.00208 3.12203 -1.12340 -0.13766 3.00758 -1.28676 2.91741 0.89047 -3.13762 0.00013 0.00173 -3.13911 0.00316 -3.13869 -0.00332 3.13751 2.86899 -0.31708 -1.29654 1.80058 0.77071 -2.41535 0.91559 -1.18808 2.97076 3.02911 0.92544 -1.19891 -1.17796 3.00156 0.87721 -0.91869 -2.97231 1.18527 -3.02998 1.19959 -0.92602 1.17533 -0.87828 -3.00389 -0.04492 3.10040 3.13770 -0.00016 -3.10080 0.04105 -0.00158 3.14028 2.75991 -0.41470 -1.51432 1.59425 0.59161 -2.58301 3.10494 -0.04501 -0.00426 3.12897 -3.11204 0.04234 -0.00350 -3.13230 0.00701 3.13761 -3.12626 0.00435 0.00840 -3.13305 3.13726 -0.00419 -0.00204 -3.13260 3.12455 -0.00600 -0.00563 3.13582 -3.13258 0.00887 -2.05022 2.15999 0.05386 1.07663 -0.99634 -3.10247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.014223 0.002051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.006460e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2075.1385712652 39 39 39 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0392983328 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.170563 0.000000 2.174399 2.174787 0.000000 9.413470 9.793792 10.555065 0.000000 7.474266 7.600436 8.575031 2.339655 0.000000 6.936084 7.073576 7.367096 4.147822 3.090220 0.000000 6.630355 7.444776 7.255420 4.767730 4.265412 2.315442 0.000000 7.742528 8.889033 8.852952 4.117861 4.481847 4.069474 2.382151 0.000000 8.310448 8.586393 9.299350 1.411243 1.421305 2.793723 3.761119 3.790217 0.000000 9.598486 9.584157 10.804671 2.435093 2.429809 5.243940 6.463953 6.163680 2.808525 0.000000 10.241799 10.390290 11.370361 1.443821 2.808852 5.028158 6.051105 5.557273 2.356112 1.524784 0.000000 8.373141 8.210576 9.434874 2.813968 1.443786 4.137442 5.637255 5.850294 2.363214 1.524536 2.487331 0.000000 7.661918 8.240159 8.635301 2.382679 2.361705 2.348752 2.395789 2.398950 1.503197 4.196240 3.684487 3.670393 0.000000 6.942112 7.469365 7.638855 3.687483 3.074700 1.342858 1.326682 2.726816 2.530141 5.242158 4.863294 4.385645 1.407060 0.000000 8.002557 8.894417 9.158648 2.776660 3.340677 3.579636 2.716963 1.347671 2.543876 4.844561 4.212518 4.629136 1.381865 2.359539 0.000000 6.430678 6.433467 6.465986 5.591325 4.341325 1.444462 2.718279 4.947254 4.227004 6.549816 6.435634 5.308379 3.676075 2.401087 4.757755 0.000000 4.951038 4.965582 4.995403 6.288523 4.637842 2.458295 3.152786 5.293604 4.908418 6.989206 7.140574 5.638066 4.301569 3.091412 5.237176 1.510661 0.000000 4.605680 4.650626 4.144175 7.623357 6.012969 3.718556 3.927167 6.132199 6.260530 8.377629 8.522085 7.017574 5.521566 4.228699 6.313210 2.509030 1.396120 0.000000 4.270686 4.247839 4.792592 5.925785 3.953386 2.842859 3.620669 5.313726 4.594511 6.277983 6.683119 4.893143 4.185220 3.319215 5.092123 2.536297 1.398577 2.412764 0.000000 2.376183 2.376925 2.382272 8.225606 6.243449 5.055118 5.208883 6.892674 6.941921 8.517769 9.024397 7.137741 6.353672 5.385478 7.012267 4.299820 2.789754 2.406500 2.410540 0.000000 3.442430 3.489963 2.752213 8.500193 6.705650 4.859727 4.905525 6.886440 7.163068 9.062392 9.377343 7.674797 6.440849 5.258584 7.127858 3.796925 2.422387 1.392081 2.791920 1.393927 0.000000 2.973759 2.932542 3.659216 7.006641 4.931594 4.219905 4.654235 6.156686 5.753136 7.155527 7.733699 5.786208 5.328123 4.549306 6.060279 3.811035 2.418774 2.785561 1.389696 1.396925 2.421520 0.000000 7.057149 8.174888 7.919127 4.866706 4.776777 3.510626 1.337805 1.328085 4.181250 6.786808 6.270422 6.196507 2.678963 2.266708 2.266810 4.054166 4.350310 5.018364 4.623696 6.020650 5.822813 5.475532 0.000000 1.362706 1.362223 1.352186 9.423292 7.381221 6.508517 6.531620 8.006669 8.201364 9.553772 10.188135 8.205304 7.633919 6.761041 8.182362 5.798228 4.287986 3.789329 3.771661 1.498543 2.518046 2.490398 7.195831 0.000000 8.786159 8.863641 9.552715 2.053169 2.056076 2.576582 4.040569 4.493484 1.100965 3.143961 2.581401 2.581262 2.153097 2.747060 3.348625 3.950980 4.882419 6.228920 4.773166 7.173678 7.256889 6.044741 4.686398 8.513784 0.000000 10.380279 10.195192 11.535932 3.377716 3.375619 6.060545 7.459579 7.239484 3.771814 1.094219 2.159209 2.161670 5.217488 6.201329 5.912031 7.309946 7.772171 9.158689 7.053736 9.270661 9.835730 7.903290 7.842502 10.277898 3.894808 0.000000 9.428560 9.567706 10.822012 2.745248 2.737137 5.759090 6.680751 6.093066 3.265453 1.094017 2.153361 2.152575 4.432110 5.567159 4.828091 7.063139 7.339420 8.697736 6.498095 8.608437 9.266945 7.230309 6.836956 9.534363 3.879126 1.774139 0.000000 10.697306 10.702393 11.646476 2.077176 3.254685 4.954279 6.240805 6.043959 2.640724 2.174094 1.098731 2.807209 4.007441 5.002527 4.731787 6.304376 7.179903 8.552554 6.876148 9.272045 9.509132 8.025807 6.614245 10.512603 2.383009 2.467127 3.069422 0.000000 11.081389 11.326804 12.304773 2.033838 3.767873 5.999632 6.799154 5.973592 3.265902 2.183788 1.090141 3.450834 4.416225 5.696011 4.664784 7.427496 8.137315 9.507236 7.669470 9.978737 10.351855 8.683604 6.847201 11.109610 3.565322 2.580599 2.459959 1.778333 0.000000 7.907711 7.618696 9.035258 3.775044 2.035046 4.674368 6.152534 6.441208 3.275358 2.184105 3.451381 1.090285 4.396579 4.979383 5.306026 5.676880 5.739941 7.062306 4.787215 6.836807 7.540324 5.457519 6.730426 7.760931 3.565199 2.584254 2.459972 3.837403 4.310475 0.000000 8.767796 8.412988 9.600005 3.255453 2.078908 3.963692 5.804327 6.332352 2.644925 2.175247 2.807316 1.098769 3.990452 4.497692 5.131844 5.042926 5.550301 6.919881 4.990255 7.283111 7.685336 5.998691 6.535459 8.434346 2.379961 2.472067 3.069913 2.682988 3.837820 1.778251 0.000000 7.031223 6.710028 6.878024 5.951683 4.657383 2.004256 3.743575 5.894799 4.589619 6.660394 6.593526 5.368967 4.351055 3.234211 5.560146 1.091554 2.148838 3.001347 3.061732 4.771122 4.253037 4.294459 5.075926 6.243165 4.085101 7.288628 7.301132 6.307705 7.627142 5.725845 4.894400 0.000000 6.879188 7.067058 6.782282 6.077096 5.147430 2.089401 2.535307 4.870214 4.802651 7.331238 7.037433 6.195460 4.016458 2.649593 4.912418 1.090523 2.158963 2.675104 3.383210 4.802485 4.045690 4.542084 3.818320 6.277861 4.519973 8.127913 7.835804 6.878872 7.968788 6.647910 5.937970 1.773204 0.000000 8.727094 9.634058 10.024424 2.451244 3.561688 4.479365 3.799990 2.076132 2.776545 4.537404 3.820915 4.661020 2.141387 3.358982 1.083445 5.743854 6.217032 7.335666 5.942056 7.884608 8.103129 6.854088 3.241888 8.989969 3.677649 5.585075 4.380023 4.496055 4.045671 5.359778 5.279977 6.480942 5.951339 0.000000 5.493914 5.560072 4.777978 8.112418 6.706024 4.059873 4.139551 6.448704 6.764775 9.044559 9.045892 7.721595 5.955512 4.577739 6.723252 2.702461 2.152799 1.084797 3.397186 3.388027 2.145082 3.870295 5.236847 4.660531 6.625479 9.822115 9.431810 8.987750 10.021060 7.870459 7.535207 3.094498 2.471141 7.784114 0.000000 4.987481 4.950313 5.755256 4.989215 2.905147 2.503133 3.611251 4.994494 3.686111 5.199706 5.663307 3.818777 3.521402 2.958894 4.521287 2.748556 2.155600 3.396627 1.083484 3.391266 3.875383 2.143402 4.547730 4.632864 3.924584 5.977549 5.428553 5.895474 6.652435 3.735067 3.983643 3.198310 3.708797 5.261943 4.295331 0.000000 3.684556 3.759525 2.411724 9.529564 7.779693 5.814915 5.697356 7.680643 8.196763 10.142822 10.434706 8.755214 7.411694 6.185579 8.036934 4.657264 3.401602 2.149019 3.874451 2.155370 1.082545 3.404514 6.549523 2.737529 8.271605 10.915924 10.343443 10.551066 11.404725 8.615281 8.747048 5.065036 4.737337 9.031416 2.467893 4.957906 0.000000 2.866342 2.782630 4.015033 7.052523 4.887854 4.851555 5.314644 6.492447 5.907070 6.927543 7.680410 5.615330 5.632822 5.094670 6.296682 4.681474 3.400134 3.869604 2.146992 2.157455 3.404280 1.084057 5.998928 2.688467 6.311538 7.636198 6.881120 8.073990 8.586676 5.114608 5.962398 5.129926 5.482471 6.960710 4.954315 2.466240 4.301590 0.000000 7.083807 8.387058 7.864577 5.923853 5.819896 4.372331 2.061354 2.063341 5.266260 7.853872 7.338840 7.249853 3.764185 3.236811 3.249047 4.650597 4.805453 5.197332 5.191101 6.209032 5.899143 5.883830 1.085261 7.287637 5.749093 8.915539 7.863325 7.685432 7.881059 7.737875 7.590535 5.703161 4.238046 4.127957 5.304421 5.296816 6.478438 6.458441 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6717,-.7691,-1.984;5.0241,-2.1721,-.3657;5.9528,-.2061,-.3197;-4.6008,-.3612,-.4128;-2.5341,-1.4142,-.1063;-1.1128,.808,1.5033;-.7843,2.4756,-.0691;-2.2636,2.6727,-1.9259;-3.3318,-.2783,.1992;-4.5388,-2.7849,-.1855;-5.3362,-1.5092,.0626;-3.1385,-2.6254,.3959;-2.6064,.938,-.3047;-1.4761,1.4329,.3716;-2.951,1.6106,-1.4616;.1328,1.1761,2.1353;1.338,.6555,1.388;2.5757,1.2748,1.5715;1.246,-.4583,.5471;3.6092,-.318,.093;3.7131,.791,.9311;2.3749,-.9421,-.103;-1.2146,3.0443,-1.201;4.8071,-.8536,-.6307;-3.4632,-.2262,1.2911;-5.0447,-3.6379,.2769;-4.4682,-2.9686,-1.2617;-5.543,-1.3786,1.1338;-6.2824,-1.5032,-.4788;-2.4743,-3.4379,.1004;-3.1709,-2.5795,1.4933;.0676,.71,3.1202;.1858,2.2578,2.2631;-3.8086,1.2908,-2.0413;2.6539,2.1464,2.2126;.289,-.9417,.3904;4.6672,1.281,1.0776;2.2945,-1.8012,-.7594;-.6427,3.8951,-1.5571; 0.4068792 0.1113647 0.1006906 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. One-electron integral symmetry used in STVInt NBasis= 618 RedAO= T EigKep= 1.11D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.41D-07 NBFU= 616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84464305137 -1253.84464305136 0.000000000008 -1253.84464305 2 1.249165530412e+03 -7.090318320529e+03 2.512208574515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12106 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.65D-14 1.00D-09 XBig12= 2.10D+02 5.09D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.65D-14 1.00D-09 XBig12= 4.15D+01 1.07D+00. 117 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 4.17D-01 6.09D-02. 117 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 2.22D-03 5.55D-03. 117 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 5.19D-06 1.46D-04. 112 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 7.81D-09 6.01D-06. 48 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 1.08D-11 3.74D-07. 3 vectors produced by pass 7 Test12= 4.65D-14 1.00D-09 XBig12= 1.89D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 748 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.328 19.715 271.675 9.245 2.407 253.258 326.891 24.441 301.480 9.619 4.275 295.456 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32228.600S 2024-08-23T13:18:45.000 -24.72195 -24.71709 -24.71642 -19.17873 -19.14132 -19.13954 -14.32698 -14.32203 -10.43562 -10.29243 -10.28486 -10.24881 -10.23849 -10.22681 -10.21992 -10.21855 -10.20659 -10.20084 -10.20083 -10.19401 -10.19343 -10.18670 -10.18516 -10.16873 -1.32287 -1.23751 -1.23174 -1.10434 -1.08546 -1.01550 -0.99471 -0.89829 -0.88420 -0.83302 -0.80907 -0.78334 -0.76545 -0.74437 -0.70274 -0.70187 -0.68300 -0.65211 -0.64546 -0.63432 -0.61920 -0.60177 -0.59716 -0.58713 -0.57303 -0.55674 -0.55174 -0.52020 -0.51081 -0.50282 -0.48837 -0.48378 -0.48213 -0.47523 -0.46801 -0.46350 -0.46034 -0.45876 -0.45033 -0.44465 -0.44380 -0.44340 -0.42846 -0.42779 -0.42223 -0.42182 -0.41388 -0.40221 -0.38961 -0.38390 -0.36964 -0.36023 -0.35665 -0.35566 -0.35027 -0.33244 -0.31308 -0.31238 -0.28702 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2.58634 2.59443 2.59679 2.62627 2.62680 2.63776 2.66788 2.67699 2.68104 2.68455 2.71294 2.71817 2.72735 2.73513 2.74617 2.74748 2.75766 2.76488 2.77720 2.78425 2.78735 2.79384 2.81163 2.82047 2.82457 2.83194 2.84393 2.85138 2.85478 2.86192 2.86445 2.88260 2.89127 2.91026 2.91545 2.92448 2.93929 2.94519 2.94783 2.95392 2.95658 2.98590 2.99279 2.99882 3.00209 3.01926 3.03581 3.04334 3.07716 3.09197 3.10127 3.12213 3.14366 3.18283 3.19593 3.21877 3.23354 3.25641 3.26106 3.30539 3.32227 3.35757 3.36352 3.38655 3.40858 3.41837 3.44598 3.45566 3.50683 3.52281 3.59506 3.61631 3.64979 3.68439 3.69634 3.70734 3.74149 3.74526 3.75275 3.76353 3.76574 3.77798 3.78063 3.79550 3.80952 3.83434 3.88074 3.89760 3.92226 3.92718 3.94907 3.96546 3.96989 3.98858 4.00750 4.02125 4.06173 4.07522 4.10915 4.13377 4.15158 4.16145 4.18295 4.19250 4.20570 4.23547 4.30829 4.32542 4.35340 4.42312 4.54586 4.70877 4.84873 4.88606 4.92541 4.93797 5.10054 5.12155 5.14428 5.27329 5.37640 5.44426 5.46682 5.59569 5.75224 5.83422 6.30576 6.33933 6.35437 6.36955 6.38302 6.43343 6.48426 6.69631 6.75011 23.49495 23.64134 23.70370 23.78901 23.87115 23.87449 23.88180 23.92524 23.93945 23.95161 23.95870 23.96922 24.05839 24.09366 24.10037 24.18175 35.63213 35.67445 49.94679 49.95147 49.97415 66.73960 66.77014 66.82679 1-A. 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 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.094549 -0.097188 -0.161557 -0.180580 -0.117954 -0.017955 -0.113274 -0.201565 -0.890370 -0.250490 -0.228265 -0.138854 0.455411 0.013091 -0.219520 -0.366098 0.491366 -0.320112 -0.234691 -1.008263 -0.385177 0.241410 0.052422 1.067519 0.186552 0.177060 0.177250 0.168145 0.182808 0.185682 0.166610 0.221478 0.197402 0.176641 0.161062 0.191625 0.168241 0.171687 0.173001 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 F F F O O O N N C C C C C C C C C C C C C C C C -0.094549 -0.097188 -0.161557 -0.180580 -0.117954 -0.017955 -0.113274 -0.201565 -0.703818 0.103820 0.122687 0.213437 0.455411 0.013091 -0.042879 0.052782 0.491366 -0.159050 -0.043066 -1.008263 -0.216936 0.413097 0.225422 1.067519 0.00000 -1.69731876e+00 -8.96697840e-01 2.35640057e+00 3.05328184e+02 1.97151964e+01 2.71674831e+02 9.24457803e+00 2.40729483e+00 2.53257691e+02 -3.5713 -0.0004 0.0005 0.0006 3.3905 6.3371 16.8001 18.6277 24.4950 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 99 100 101 102 103 104 105 106 107 108 109 110 111 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|A|A|A|A|A|A|A|A|A|A|A|A 16.0409 16.7179 24.4576 36.6675 44.2774 75.2792 86.1065 96.3523 127.8920 170.8802 183.9093 208.7866 240.9600 264.4799 272.3621 294.5540 309.2105 337.7535 353.2750 373.4674 402.3433 411.7011 432.6779 459.8665 487.8470 496.5008 520.7759 552.1785 566.9752 588.0794 593.1203 618.1793 644.7332 649.0029 670.5073 692.0204 729.3395 747.6588 804.7112 819.6575 832.4196 844.1418 860.0497 869.4021 890.8122 909.5734 924.5379 948.2665 971.6169 975.4279 986.0361 1002.6527 1010.8734 1013.3199 1018.4959 1029.4997 1032.0474 1042.8914 1052.3113 1065.7070 1087.6962 1098.2398 1156.1823 1161.4934 1164.6252 1202.8939 1214.2043 1228.5912 1236.9337 1258.6604 1262.9193 1276.7698 1305.0152 1311.5513 1316.2542 1333.4821 1342.1505 1350.0671 1368.5503 1373.7317 1395.7835 1400.7882 1407.7905 1421.4661 1438.5440 1447.8201 1459.7472 1462.8945 1487.2878 1492.8440 1501.6096 1549.2771 1605.3703 1618.6370 1624.8343 1655.4594 2971.5759 2998.6127 3001.9271 3039.3484 3070.3494 3085.5295 3107.4974 3110.1985 3118.1774 3173.0264 3174.3254 3181.2496 3195.2854 3196.4384 3205.3700 8.3125 9.8266 8.0463 3.8430 4.5063 7.0896 4.4825 5.3420 7.7272 7.8537 5.4778 6.7076 4.8702 4.0688 3.9436 4.2164 4.4350 4.6818 2.1791 4.7223 7.5935 2.9643 5.3978 5.1742 5.3159 5.0240 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(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) 0 1-A -1253.8446431 3.191E-9 8.588E-6 0.2969602 0.317009 -1253.527634 -1253.5266898 -1253.6004822 -4.4235268,6.5227576,-2.0992308,19.8721106,4.6459111,-4.8394028 C01 [X(C16H15F3N2O3)] 1.7313426 0.565312 2.4331989 -0.5613983 0.0966351 -0.0957569 0.1529626 -0.4509535 0.1770309 -0.2040396 0.1952741 -1.2728467 -0.615726 0.2864005 -0.0149869 0.4004417 -1.1740246 -0.1649588 -0.0400263 -0.1733486 -0.4849454 -1.1738068 -0.2753948 0.0383098 -0.2709081 -0.5734062 0.082804 0.0092869 0.0827194 -0.4062492 -1.3897079 -0.3619223 -0.0297036 -0.4654581 -1.133361 -0.1476536 0.0685248 -0.1480485 -0.6998284 -0.9700415 -0.0638631 -0.0391097 -0.067341 -1.5781409 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6508,.9491,-1.7197;-4.9957,2.0777,.1019;-5.8812,.1059,-.1376;4.6617,.5317,-.4096;2.5807,1.4742,.0953;1.2441,-1.003,1.3704;.9151,-2.4167,-.4336;2.3554,-2.29,-2.3268;3.4091,.3247,.2067;4.5536,2.8895,.1896;5.3833,1.6107,.2227;3.1707,2.6083,.7664;2.6984,-.8171,-.4645;1.5946,-1.4375,.1491;3.0306,-1.2953,-1.7177;.0213,-1.4942,1.9621;-1.2115,-.8946,1.3274;-2.4312,-1.5649,1.4371;-1.1623,.3371,.6666;-3.5317,.2104,.242;-3.5929,-1.0164,.901;-2.3158,.8872,.1207;1.3314,-2.7941,-1.6477;-4.757,.8213,-.3672;3.5665,.1087,1.2747;5.0517,3.6734,.7681;4.4546,3.2345,-.8439;5.6173,1.3222,1.2567;6.3168,1.7111,-.3313;2.4827,3.44,.6126;3.229,2.3951,1.8428;.0991,-1.1835,3.0056;-.0058,-2.5837,1.9226;3.8678,-.8694,-2.2576;-2.4762,-2.5263,1.9377;-.2197,.8621,.5677;-4.5328,-1.5463,.9886;-2.2687,1.8386,-.3969;.7697,-3.5939,-2.1195; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Benzpyrimoxan CONF4 octanol Redundant internal coordinates found in file. (old form). 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2075.1385712652 39 39 39 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0392983328 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.170563 0.000000 2.174399 2.174787 0.000000 9.413470 9.793792 10.555065 0.000000 7.474266 7.600436 8.575031 2.339655 0.000000 6.936084 7.073576 7.367096 4.147822 3.090220 0.000000 6.630355 7.444776 7.255420 4.767730 4.265412 2.315442 0.000000 7.742528 8.889033 8.852952 4.117861 4.481847 4.069474 2.382151 0.000000 8.310448 8.586393 9.299350 1.411243 1.421305 2.793723 3.761119 3.790217 0.000000 9.598486 9.584157 10.804671 2.435093 2.429809 5.243940 6.463953 6.163680 2.808525 0.000000 10.241799 10.390290 11.370361 1.443821 2.808852 5.028158 6.051105 5.557273 2.356112 1.524784 0.000000 8.373141 8.210576 9.434874 2.813968 1.443786 4.137442 5.637255 5.850294 2.363214 1.524536 2.487331 0.000000 7.661918 8.240159 8.635301 2.382679 2.361705 2.348752 2.395789 2.398950 1.503197 4.196240 3.684487 3.670393 0.000000 6.942112 7.469365 7.638855 3.687483 3.074700 1.342858 1.326682 2.726816 2.530141 5.242158 4.863294 4.385645 1.407060 0.000000 8.002557 8.894417 9.158648 2.776660 3.340677 3.579636 2.716963 1.347671 2.543876 4.844561 4.212518 4.629136 1.381865 2.359539 0.000000 6.430678 6.433467 6.465986 5.591325 4.341325 1.444462 2.718279 4.947254 4.227004 6.549816 6.435634 5.308379 3.676075 2.401087 4.757755 0.000000 4.951038 4.965582 4.995403 6.288523 4.637842 2.458295 3.152786 5.293604 4.908418 6.989206 7.140574 5.638066 4.301569 3.091412 5.237176 1.510661 0.000000 4.605680 4.650626 4.144175 7.623357 6.012969 3.718556 3.927167 6.132199 6.260530 8.377629 8.522085 7.017574 5.521566 4.228699 6.313210 2.509030 1.396120 0.000000 4.270686 4.247839 4.792592 5.925785 3.953386 2.842859 3.620669 5.313726 4.594511 6.277983 6.683119 4.893143 4.185220 3.319215 5.092123 2.536297 1.398577 2.412764 0.000000 2.376183 2.376925 2.382272 8.225606 6.243449 5.055118 5.208883 6.892674 6.941921 8.517769 9.024397 7.137741 6.353672 5.385478 7.012267 4.299820 2.789754 2.406500 2.410540 0.000000 3.442430 3.489963 2.752213 8.500193 6.705650 4.859727 4.905525 6.886440 7.163068 9.062392 9.377343 7.674797 6.440849 5.258584 7.127858 3.796925 2.422387 1.392081 2.791920 1.393927 0.000000 2.973759 2.932542 3.659216 7.006641 4.931594 4.219905 4.654235 6.156686 5.753136 7.155527 7.733699 5.786208 5.328123 4.549306 6.060279 3.811035 2.418774 2.785561 1.389696 1.396925 2.421520 0.000000 7.057149 8.174888 7.919127 4.866706 4.776777 3.510626 1.337805 1.328085 4.181250 6.786808 6.270422 6.196507 2.678963 2.266708 2.266810 4.054166 4.350310 5.018364 4.623696 6.020650 5.822813 5.475532 0.000000 1.362706 1.362223 1.352186 9.423292 7.381221 6.508517 6.531620 8.006669 8.201364 9.553772 10.188135 8.205304 7.633919 6.761041 8.182362 5.798228 4.287986 3.789329 3.771661 1.498543 2.518046 2.490398 7.195831 0.000000 8.786159 8.863641 9.552715 2.053169 2.056076 2.576582 4.040569 4.493484 1.100965 3.143961 2.581401 2.581262 2.153097 2.747060 3.348625 3.950980 4.882419 6.228920 4.773166 7.173678 7.256889 6.044741 4.686398 8.513784 0.000000 10.380279 10.195192 11.535932 3.377716 3.375619 6.060545 7.459579 7.239484 3.771814 1.094219 2.159209 2.161670 5.217488 6.201329 5.912031 7.309946 7.772171 9.158689 7.053736 9.270661 9.835730 7.903290 7.842502 10.277898 3.894808 0.000000 9.428560 9.567706 10.822012 2.745248 2.737137 5.759090 6.680751 6.093066 3.265453 1.094017 2.153361 2.152575 4.432110 5.567159 4.828091 7.063139 7.339420 8.697736 6.498095 8.608437 9.266945 7.230309 6.836956 9.534363 3.879126 1.774139 0.000000 10.697306 10.702393 11.646476 2.077176 3.254685 4.954279 6.240805 6.043959 2.640724 2.174094 1.098731 2.807209 4.007441 5.002527 4.731787 6.304376 7.179903 8.552554 6.876148 9.272045 9.509132 8.025807 6.614245 10.512603 2.383009 2.467127 3.069422 0.000000 11.081389 11.326804 12.304773 2.033838 3.767873 5.999632 6.799154 5.973592 3.265902 2.183788 1.090141 3.450834 4.416225 5.696011 4.664784 7.427496 8.137315 9.507236 7.669470 9.978737 10.351855 8.683604 6.847201 11.109610 3.565322 2.580599 2.459959 1.778333 0.000000 7.907711 7.618696 9.035258 3.775044 2.035046 4.674368 6.152534 6.441208 3.275358 2.184105 3.451381 1.090285 4.396579 4.979383 5.306026 5.676880 5.739941 7.062306 4.787215 6.836807 7.540324 5.457519 6.730426 7.760931 3.565199 2.584254 2.459972 3.837403 4.310475 0.000000 8.767796 8.412988 9.600005 3.255453 2.078908 3.963692 5.804327 6.332352 2.644925 2.175247 2.807316 1.098769 3.990452 4.497692 5.131844 5.042926 5.550301 6.919881 4.990255 7.283111 7.685336 5.998691 6.535459 8.434346 2.379961 2.472067 3.069913 2.682988 3.837820 1.778251 0.000000 7.031223 6.710028 6.878024 5.951683 4.657383 2.004256 3.743575 5.894799 4.589619 6.660394 6.593526 5.368967 4.351055 3.234211 5.560146 1.091554 2.148838 3.001347 3.061732 4.771122 4.253037 4.294459 5.075926 6.243165 4.085101 7.288628 7.301132 6.307705 7.627142 5.725845 4.894400 0.000000 6.879188 7.067058 6.782282 6.077096 5.147430 2.089401 2.535307 4.870214 4.802651 7.331238 7.037433 6.195460 4.016458 2.649593 4.912418 1.090523 2.158963 2.675104 3.383210 4.802485 4.045690 4.542084 3.818320 6.277861 4.519973 8.127913 7.835804 6.878872 7.968788 6.647910 5.937970 1.773204 0.000000 8.727094 9.634058 10.024424 2.451244 3.561688 4.479365 3.799990 2.076132 2.776545 4.537404 3.820915 4.661020 2.141387 3.358982 1.083445 5.743854 6.217032 7.335666 5.942056 7.884608 8.103129 6.854088 3.241888 8.989969 3.677649 5.585075 4.380023 4.496055 4.045671 5.359778 5.279977 6.480942 5.951339 0.000000 5.493914 5.560072 4.777978 8.112418 6.706024 4.059873 4.139551 6.448704 6.764775 9.044559 9.045892 7.721595 5.955512 4.577739 6.723252 2.702461 2.152799 1.084797 3.397186 3.388027 2.145082 3.870295 5.236847 4.660531 6.625479 9.822115 9.431810 8.987750 10.021060 7.870459 7.535207 3.094498 2.471141 7.784114 0.000000 4.987481 4.950313 5.755256 4.989215 2.905147 2.503133 3.611251 4.994494 3.686111 5.199706 5.663307 3.818777 3.521402 2.958894 4.521287 2.748556 2.155600 3.396627 1.083484 3.391266 3.875383 2.143402 4.547730 4.632864 3.924584 5.977549 5.428553 5.895474 6.652435 3.735067 3.983643 3.198310 3.708797 5.261943 4.295331 0.000000 3.684556 3.759525 2.411724 9.529564 7.779693 5.814915 5.697356 7.680643 8.196763 10.142822 10.434706 8.755214 7.411694 6.185579 8.036934 4.657264 3.401602 2.149019 3.874451 2.155370 1.082545 3.404514 6.549523 2.737529 8.271605 10.915924 10.343443 10.551066 11.404725 8.615281 8.747048 5.065036 4.737337 9.031416 2.467893 4.957906 0.000000 2.866342 2.782630 4.015033 7.052523 4.887854 4.851555 5.314644 6.492447 5.907070 6.927543 7.680410 5.615330 5.632822 5.094670 6.296682 4.681474 3.400134 3.869604 2.146992 2.157455 3.404280 1.084057 5.998928 2.688467 6.311538 7.636198 6.881120 8.073990 8.586676 5.114608 5.962398 5.129926 5.482471 6.960710 4.954315 2.466240 4.301590 0.000000 7.083807 8.387058 7.864577 5.923853 5.819896 4.372331 2.061354 2.063341 5.266260 7.853872 7.338840 7.249853 3.764185 3.236811 3.249047 4.650597 4.805453 5.197332 5.191101 6.209032 5.899143 5.883830 1.085261 7.287637 5.749093 8.915539 7.863325 7.685432 7.881059 7.737875 7.590535 5.703161 4.238046 4.127957 5.304421 5.296816 6.478438 6.458441 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6717,-.7691,-1.984;5.0241,-2.1721,-.3657;5.9528,-.2061,-.3197;-4.6008,-.3612,-.4128;-2.5341,-1.4142,-.1063;-1.1128,.808,1.5033;-.7843,2.4756,-.0691;-2.2636,2.6727,-1.9259;-3.3318,-.2783,.1992;-4.5388,-2.7849,-.1855;-5.3362,-1.5092,.0626;-3.1385,-2.6254,.3959;-2.6064,.938,-.3047;-1.4761,1.4329,.3716;-2.951,1.6106,-1.4616;.1328,1.1761,2.1353;1.338,.6555,1.388;2.5757,1.2748,1.5715;1.246,-.4583,.5471;3.6092,-.318,.093;3.7131,.791,.9311;2.3749,-.9421,-.103;-1.2146,3.0443,-1.201;4.8071,-.8536,-.6307;-3.4632,-.2262,1.2911;-5.0447,-3.6379,.2769;-4.4682,-2.9686,-1.2617;-5.543,-1.3786,1.1338;-6.2824,-1.5032,-.4788;-2.4743,-3.4379,.1004;-3.1709,-2.5795,1.4933;.0676,.71,3.1202;.1858,2.2578,2.2631;-3.8086,1.2908,-2.0413;2.6539,2.1464,2.2126;.289,-.9417,.3904;4.6672,1.281,1.0776;2.2945,-1.8012,-.7594;-.6427,3.8951,-1.5571; 0.4068792 0.1113647 0.1006906 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. One-electron integral symmetry used in STVInt NBasis= 618 RedAO= T EigKep= 1.11D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.41D-07 NBFU= 616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84464305140 -1253.84464305 1 1.249165530233e+03 -7.090318321733e+03 2.512208575897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.06334 0.06743 0.06976 0.07403 0.07942 0.08513 0.08650 0.09033 0.09330 0.09769 0.10087 0.10570 0.10615 0.10981 0.11226 0.11548 0.11867 0.12298 0.12548 0.12719 0.13220 0.13581 0.13918 0.13994 0.14642 0.14824 0.15168 0.15403 0.15746 0.16108 0.16659 0.17096 0.17274 0.17408 0.17636 0.18104 0.18373 0.18612 0.18701 0.19070 0.19512 0.19777 0.20247 0.20264 0.20506 0.20750 0.20979 0.21171 0.21404 0.21503 0.21747 0.22008 0.22569 0.22774 0.23070 0.23425 0.23486 0.23860 0.24141 0.24264 0.24458 0.24764 0.25090 0.25273 0.25725 0.25979 0.26223 0.26678 0.26925 0.27110 0.27622 0.27701 0.27981 0.28331 0.28464 0.28833 0.29292 0.29441 0.29648 0.30156 0.30461 0.31022 0.31434 0.31819 0.31841 0.32060 0.32817 0.33257 0.33882 0.34195 0.34586 0.34793 0.35346 0.35821 0.36047 0.36417 0.36541 0.37382 0.37631 0.38262 0.38818 0.39032 0.39261 0.39822 0.40536 0.41363 0.41409 0.42091 0.42428 0.42879 0.43354 0.43844 0.44682 0.45583 0.45890 0.46621 0.47529 0.48344 0.49067 0.49426 0.49994 0.50995 0.51826 0.52123 0.53129 0.53463 0.54539 0.55385 0.55517 0.56085 0.56662 0.57197 0.57403 0.58081 0.59071 0.59201 0.59528 0.60605 0.61215 0.61946 0.62192 0.62370 0.63449 0.63998 0.65227 0.66003 0.66164 0.67053 0.67404 0.68277 0.68417 0.68849 0.69349 0.69422 0.70098 0.70164 0.70606 0.71016 0.71183 0.71708 0.71827 0.73299 0.74216 0.74292 0.74690 0.75037 0.75595 0.76221 0.76732 0.77314 0.78368 0.79209 0.79754 0.81218 0.81836 0.83113 0.84500 0.85227 0.86578 0.87314 0.88078 0.88859 0.89879 0.91120 0.91899 0.92366 0.92505 0.92990 0.93943 0.95176 0.95741 0.96970 0.97974 0.99161 1.00041 1.00345 1.00917 1.01382 1.02945 1.03308 1.03854 1.04922 1.05000 1.06397 1.07311 1.08458 1.09357 1.09901 1.10313 1.10744 1.11381 1.12812 1.14000 1.14208 1.15690 1.16358 1.17257 1.17911 1.19566 1.22049 1.23752 1.25490 1.26271 1.27205 1.30516 1.31594 1.32123 1.33329 1.34066 1.34947 1.36358 1.37053 1.38043 1.39113 1.39462 1.39856 1.41343 1.41851 1.42630 1.42762 1.44054 1.45076 1.45297 1.46992 1.47822 1.48365 1.49673 1.50527 1.50854 1.51449 1.51929 1.52415 1.52872 1.53536 1.54736 1.55249 1.56997 1.57256 1.57340 1.58218 1.58684 1.59674 1.60317 1.60621 1.61732 1.62804 1.62989 1.64085 1.64479 1.65067 1.65563 1.66413 1.66943 1.67703 1.68630 1.69991 1.71275 1.71743 1.72277 1.73998 1.74261 1.74628 1.75794 1.76432 1.77459 1.78105 1.79089 1.79517 1.80151 1.81108 1.81321 1.81911 1.83012 1.85865 1.87376 1.87793 1.88129 1.89615 1.89650 1.91842 1.92092 1.92585 1.93258 1.94307 1.94651 1.96054 1.96576 1.98519 1.98843 1.99922 2.01137 2.01835 2.02559 2.04917 2.06137 2.07449 2.08407 2.08915 2.10987 2.12398 2.14145 2.14773 2.15237 2.16298 2.17832 2.18009 2.19226 2.22621 2.24797 2.25591 2.27005 2.28150 2.28709 2.29231 2.30050 2.30808 2.33075 2.35028 2.36041 2.38555 2.40225 2.40794 2.42069 2.43005 2.44938 2.46937 2.49102 2.50226 2.52601 2.53184 2.55840 2.58634 2.59443 2.59679 2.62627 2.62680 2.63776 2.66788 2.67699 2.68104 2.68455 2.71294 2.71817 2.72735 2.73513 2.74617 2.74748 2.75766 2.76488 2.77720 2.78425 2.78735 2.79384 2.81163 2.82047 2.82457 2.83194 2.84393 2.85138 2.85478 2.86192 2.86445 2.88260 2.89127 2.91026 2.91545 2.92448 2.93929 2.94519 2.94783 2.95392 2.95658 2.98590 2.99279 2.99882 3.00209 3.01926 3.03581 3.04334 3.07716 3.09197 3.10127 3.12213 3.14366 3.18283 3.19593 3.21877 3.23354 3.25641 3.26106 3.30539 3.32227 3.35757 3.36352 3.38655 3.40858 3.41837 3.44598 3.45566 3.50683 3.52281 3.59506 3.61631 3.64979 3.68439 3.69634 3.70734 3.74149 3.74526 3.75275 3.76353 3.76574 3.77798 3.78063 3.79550 3.80952 3.83434 3.88074 3.89760 3.92226 3.92718 3.94907 3.96546 3.96989 3.98858 4.00750 4.02125 4.06173 4.07522 4.10915 4.13377 4.15158 4.16145 4.18295 4.19250 4.20570 4.23547 4.30829 4.32542 4.35340 4.42312 4.54586 4.70877 4.84873 4.88606 4.92541 4.93797 5.10054 5.12155 5.14428 5.27329 5.37640 5.44426 5.46682 5.59569 5.75224 5.83422 6.30576 6.33933 6.35437 6.36955 6.38302 6.43343 6.48426 6.69631 6.75011 23.49495 23.64134 23.70370 23.78901 23.87115 23.87449 23.88180 23.92524 23.93945 23.95161 23.95870 23.96922 24.05839 24.09366 24.10037 24.18175 35.63213 35.67445 49.94679 49.95147 49.97415 66.73960 66.77014 66.82679 1-A. 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 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.094549 -0.097188 -0.161557 -0.180580 -0.117954 -0.017955 -0.113273 -0.201565 -0.890370 -0.250490 -0.228265 -0.138854 0.455411 0.013091 -0.219520 -0.366098 0.491366 -0.320112 -0.234691 -1.008263 -0.385177 0.241410 0.052422 1.067519 0.186552 0.177060 0.177250 0.168145 0.182808 0.185682 0.166610 0.221478 0.197402 0.176641 0.161062 0.191625 0.168241 0.171687 0.173001 -0.00000 -4.3142 -2.2792 5.9894 7.7252 -142.4232 -132.2071 -138.0371 27.7880 -1.7863 7.3744 -4.8674 5.3487 -0.4813 27.7880 -1.7863 7.3744 -148.4484 -57.9548 26.8966 -2.1639 -46.3917 60.0778 23.2607 -12.9615 18.2371 -1.3136 -9675.5533 -2260.0620 -1088.6324 556.3184 -15.8492 154.7862 63.9828 -100.9871 102.3923 -1906.3496 -1810.3760 -594.2637 40.9031 -83.1805 59.6208 (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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Benzpyrimoxan CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8446431 RMSD=1.472e-09 Dipole=1.7313426,0.5653119,2.4331991 Quadrupole=-4.4235288,6.5227591,-2.0992303,19.872111,4.6459121,-4.8394039 PG=C01 [X(C16H15F3N2O3)] 0 -4.6507921653 0.9490588995 -1.7197351392 0 -4.9957484108 2.0777151383 0.1019354805 0 -5.8812494682 0.1058658069 -0.1376438464 0 4.6617145454 0.5317209077 -0.4095988985 0 2.5806894331 1.4742456832 0.0953416889 0 1.2440624955 -1.0030503319 1.3704468188 0 0.9150759459 -2.416731904 -0.4335883528 0 2.3553953823 -2.290015457 -2.3267514441 0 3.4091449358 0.3247379911 0.2067087861 0 4.5535676126 2.8894636728 0.1895920686 0 5.3833358025 1.6106532039 0.2226890248 0 3.1706754787 2.6082893386 0.7664457144 0 2.698358324 -0.8171211422 -0.4645158568 0 1.5945648186 -1.437531597 0.1491191827 0 3.0305894853 -1.2953333895 -1.7177058893 0 0.0212814197 -1.4942334304 1.9620674926 0 -1.2114600721 -0.8945743854 1.3273597341 0 -2.4311970247 -1.5649093591 1.437106191 0 -1.1622771431 0.3370790482 0.6665802104 0 -3.5317451124 0.2104035123 0.2419905876 0 -3.5929196405 -1.0163746322 0.9010098507 0 -2.3157797469 0.8872438832 0.1206827146 0 1.3314172498 -2.7941109717 -1.6476590365 0 -4.7570311846 0.8212998569 -0.3671977631 0 3.5664752863 0.1087124382 1.2747465158 0 5.051743529 3.6733694703 0.7680620512 0 4.4545613291 3.2344761531 -0.8438667296 0 5.617301414 1.3221874344 1.2567377905 0 6.3168289228 1.7111125971 -0.3313010685 0 2.4827473924 3.440030595 0.612552785 0 3.2290398135 2.3951313115 1.8427595212 0 0.0991313332 -1.1835148219 3.0055634831 0 -0.0058141757 -2.5837069612 1.9226503008 0 3.8677844283 -0.8693724747 -2.2576273768 0 -2.4762420142 -2.5262601719 1.9376655081 0 -0.2196694175 0.8621120215 0.5677436872 0 -4.5328158851 -1.5463022105 0.9886240068 0 -2.2686498495 1.8386156446 -0.3968591076 0 0.7697315392 -3.5938942266 -2.1195131111 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6508,.9491,-1.7197;-4.9957,2.0777,.1019;-5.8812,.1059,-.1376;4.6617,.5317,-.4096;2.5807,1.4742,.0953;1.2441,-1.003,1.3704;.9151,-2.4167,-.4336;2.3554,-2.29,-2.3268;3.4091,.3247,.2067;4.5536,2.8895,.1896;5.3833,1.6107,.2227;3.1707,2.6083,.7664;2.6984,-.8171,-.4645;1.5946,-1.4375,.1491;3.0306,-1.2953,-1.7177;.0213,-1.4942,1.9621;-1.2115,-.8946,1.3274;-2.4312,-1.5649,1.4371;-1.1623,.3371,.6666;-3.5317,.2104,.242;-3.5929,-1.0164,.901;-2.3158,.8872,.1207;1.3314,-2.7941,-1.6477;-4.757,.8213,-.3672;3.5665,.1087,1.2747;5.0517,3.6734,.7681;4.4546,3.2345,-.8439;5.6173,1.3222,1.2567;6.3168,1.7111,-.3313;2.4827,3.44,.6126;3.229,2.3951,1.8428;.0991,-1.1835,3.0056;-.0058,-2.5837,1.9226;3.8678,-.8694,-2.2576;-2.4762,-2.5263,1.9377;-.2197,.8621,.5677;-4.5328,-1.5463,.9886;-2.2687,1.8386,-.3969;.7697,-3.5939,-2.1195; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Benzpyrimoxan CONF4 octanol Redundant internal coordinates found in file. (old form). 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2075.1385712652 39 39 39 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0392983328 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.170563 0.000000 2.174399 2.174787 0.000000 9.413470 9.793792 10.555065 0.000000 7.474266 7.600436 8.575031 2.339655 0.000000 6.936084 7.073576 7.367096 4.147822 3.090220 0.000000 6.630355 7.444776 7.255420 4.767730 4.265412 2.315442 0.000000 7.742528 8.889033 8.852952 4.117861 4.481847 4.069474 2.382151 0.000000 8.310448 8.586393 9.299350 1.411243 1.421305 2.793723 3.761119 3.790217 0.000000 9.598486 9.584157 10.804671 2.435093 2.429809 5.243940 6.463953 6.163680 2.808525 0.000000 10.241799 10.390290 11.370361 1.443821 2.808852 5.028158 6.051105 5.557273 2.356112 1.524784 0.000000 8.373141 8.210576 9.434874 2.813968 1.443786 4.137442 5.637255 5.850294 2.363214 1.524536 2.487331 0.000000 7.661918 8.240159 8.635301 2.382679 2.361705 2.348752 2.395789 2.398950 1.503197 4.196240 3.684487 3.670393 0.000000 6.942112 7.469365 7.638855 3.687483 3.074700 1.342858 1.326682 2.726816 2.530141 5.242158 4.863294 4.385645 1.407060 0.000000 8.002557 8.894417 9.158648 2.776660 3.340677 3.579636 2.716963 1.347671 2.543876 4.844561 4.212518 4.629136 1.381865 2.359539 0.000000 6.430678 6.433467 6.465986 5.591325 4.341325 1.444462 2.718279 4.947254 4.227004 6.549816 6.435634 5.308379 3.676075 2.401087 4.757755 0.000000 4.951038 4.965582 4.995403 6.288523 4.637842 2.458295 3.152786 5.293604 4.908418 6.989206 7.140574 5.638066 4.301569 3.091412 5.237176 1.510661 0.000000 4.605680 4.650626 4.144175 7.623357 6.012969 3.718556 3.927167 6.132199 6.260530 8.377629 8.522085 7.017574 5.521566 4.228699 6.313210 2.509030 1.396120 0.000000 4.270686 4.247839 4.792592 5.925785 3.953386 2.842859 3.620669 5.313726 4.594511 6.277983 6.683119 4.893143 4.185220 3.319215 5.092123 2.536297 1.398577 2.412764 0.000000 2.376183 2.376925 2.382272 8.225606 6.243449 5.055118 5.208883 6.892674 6.941921 8.517769 9.024397 7.137741 6.353672 5.385478 7.012267 4.299820 2.789754 2.406500 2.410540 0.000000 3.442430 3.489963 2.752213 8.500193 6.705650 4.859727 4.905525 6.886440 7.163068 9.062392 9.377343 7.674797 6.440849 5.258584 7.127858 3.796925 2.422387 1.392081 2.791920 1.393927 0.000000 2.973759 2.932542 3.659216 7.006641 4.931594 4.219905 4.654235 6.156686 5.753136 7.155527 7.733699 5.786208 5.328123 4.549306 6.060279 3.811035 2.418774 2.785561 1.389696 1.396925 2.421520 0.000000 7.057149 8.174888 7.919127 4.866706 4.776777 3.510626 1.337805 1.328085 4.181250 6.786808 6.270422 6.196507 2.678963 2.266708 2.266810 4.054166 4.350310 5.018364 4.623696 6.020650 5.822813 5.475532 0.000000 1.362706 1.362223 1.352186 9.423292 7.381221 6.508517 6.531620 8.006669 8.201364 9.553772 10.188135 8.205304 7.633919 6.761041 8.182362 5.798228 4.287986 3.789329 3.771661 1.498543 2.518046 2.490398 7.195831 0.000000 8.786159 8.863641 9.552715 2.053169 2.056076 2.576582 4.040569 4.493484 1.100965 3.143961 2.581401 2.581262 2.153097 2.747060 3.348625 3.950980 4.882419 6.228920 4.773166 7.173678 7.256889 6.044741 4.686398 8.513784 0.000000 10.380279 10.195192 11.535932 3.377716 3.375619 6.060545 7.459579 7.239484 3.771814 1.094219 2.159209 2.161670 5.217488 6.201329 5.912031 7.309946 7.772171 9.158689 7.053736 9.270661 9.835730 7.903290 7.842502 10.277898 3.894808 0.000000 9.428560 9.567706 10.822012 2.745248 2.737137 5.759090 6.680751 6.093066 3.265453 1.094017 2.153361 2.152575 4.432110 5.567159 4.828091 7.063139 7.339420 8.697736 6.498095 8.608437 9.266945 7.230309 6.836956 9.534363 3.879126 1.774139 0.000000 10.697306 10.702393 11.646476 2.077176 3.254685 4.954279 6.240805 6.043959 2.640724 2.174094 1.098731 2.807209 4.007441 5.002527 4.731787 6.304376 7.179903 8.552554 6.876148 9.272045 9.509132 8.025807 6.614245 10.512603 2.383009 2.467127 3.069422 0.000000 11.081389 11.326804 12.304773 2.033838 3.767873 5.999632 6.799154 5.973592 3.265902 2.183788 1.090141 3.450834 4.416225 5.696011 4.664784 7.427496 8.137315 9.507236 7.669470 9.978737 10.351855 8.683604 6.847201 11.109610 3.565322 2.580599 2.459959 1.778333 0.000000 7.907711 7.618696 9.035258 3.775044 2.035046 4.674368 6.152534 6.441208 3.275358 2.184105 3.451381 1.090285 4.396579 4.979383 5.306026 5.676880 5.739941 7.062306 4.787215 6.836807 7.540324 5.457519 6.730426 7.760931 3.565199 2.584254 2.459972 3.837403 4.310475 0.000000 8.767796 8.412988 9.600005 3.255453 2.078908 3.963692 5.804327 6.332352 2.644925 2.175247 2.807316 1.098769 3.990452 4.497692 5.131844 5.042926 5.550301 6.919881 4.990255 7.283111 7.685336 5.998691 6.535459 8.434346 2.379961 2.472067 3.069913 2.682988 3.837820 1.778251 0.000000 7.031223 6.710028 6.878024 5.951683 4.657383 2.004256 3.743575 5.894799 4.589619 6.660394 6.593526 5.368967 4.351055 3.234211 5.560146 1.091554 2.148838 3.001347 3.061732 4.771122 4.253037 4.294459 5.075926 6.243165 4.085101 7.288628 7.301132 6.307705 7.627142 5.725845 4.894400 0.000000 6.879188 7.067058 6.782282 6.077096 5.147430 2.089401 2.535307 4.870214 4.802651 7.331238 7.037433 6.195460 4.016458 2.649593 4.912418 1.090523 2.158963 2.675104 3.383210 4.802485 4.045690 4.542084 3.818320 6.277861 4.519973 8.127913 7.835804 6.878872 7.968788 6.647910 5.937970 1.773204 0.000000 8.727094 9.634058 10.024424 2.451244 3.561688 4.479365 3.799990 2.076132 2.776545 4.537404 3.820915 4.661020 2.141387 3.358982 1.083445 5.743854 6.217032 7.335666 5.942056 7.884608 8.103129 6.854088 3.241888 8.989969 3.677649 5.585075 4.380023 4.496055 4.045671 5.359778 5.279977 6.480942 5.951339 0.000000 5.493914 5.560072 4.777978 8.112418 6.706024 4.059873 4.139551 6.448704 6.764775 9.044559 9.045892 7.721595 5.955512 4.577739 6.723252 2.702461 2.152799 1.084797 3.397186 3.388027 2.145082 3.870295 5.236847 4.660531 6.625479 9.822115 9.431810 8.987750 10.021060 7.870459 7.535207 3.094498 2.471141 7.784114 0.000000 4.987481 4.950313 5.755256 4.989215 2.905147 2.503133 3.611251 4.994494 3.686111 5.199706 5.663307 3.818777 3.521402 2.958894 4.521287 2.748556 2.155600 3.396627 1.083484 3.391266 3.875383 2.143402 4.547730 4.632864 3.924584 5.977549 5.428553 5.895474 6.652435 3.735067 3.983643 3.198310 3.708797 5.261943 4.295331 0.000000 3.684556 3.759525 2.411724 9.529564 7.779693 5.814915 5.697356 7.680643 8.196763 10.142822 10.434706 8.755214 7.411694 6.185579 8.036934 4.657264 3.401602 2.149019 3.874451 2.155370 1.082545 3.404514 6.549523 2.737529 8.271605 10.915924 10.343443 10.551066 11.404725 8.615281 8.747048 5.065036 4.737337 9.031416 2.467893 4.957906 0.000000 2.866342 2.782630 4.015033 7.052523 4.887854 4.851555 5.314644 6.492447 5.907070 6.927543 7.680410 5.615330 5.632822 5.094670 6.296682 4.681474 3.400134 3.869604 2.146992 2.157455 3.404280 1.084057 5.998928 2.688467 6.311538 7.636198 6.881120 8.073990 8.586676 5.114608 5.962398 5.129926 5.482471 6.960710 4.954315 2.466240 4.301590 0.000000 7.083807 8.387058 7.864577 5.923853 5.819896 4.372331 2.061354 2.063341 5.266260 7.853872 7.338840 7.249853 3.764185 3.236811 3.249047 4.650597 4.805453 5.197332 5.191101 6.209032 5.899143 5.883830 1.085261 7.287637 5.749093 8.915539 7.863325 7.685432 7.881059 7.737875 7.590535 5.703161 4.238046 4.127957 5.304421 5.296816 6.478438 6.458441 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6717,-.7691,-1.984;5.0241,-2.1721,-.3657;5.9528,-.2061,-.3197;-4.6008,-.3612,-.4128;-2.5341,-1.4142,-.1063;-1.1128,.808,1.5033;-.7843,2.4756,-.0691;-2.2636,2.6727,-1.9259;-3.3318,-.2783,.1992;-4.5388,-2.7849,-.1855;-5.3362,-1.5092,.0626;-3.1385,-2.6254,.3959;-2.6064,.938,-.3047;-1.4761,1.4329,.3716;-2.951,1.6106,-1.4616;.1328,1.1761,2.1353;1.338,.6555,1.388;2.5757,1.2748,1.5715;1.246,-.4583,.5471;3.6092,-.318,.093;3.7131,.791,.9311;2.3749,-.9421,-.103;-1.2146,3.0443,-1.201;4.8071,-.8536,-.6307;-3.4632,-.2262,1.2911;-5.0447,-3.6379,.2769;-4.4682,-2.9686,-1.2617;-5.543,-1.3786,1.1338;-6.2824,-1.5032,-.4788;-2.4743,-3.4379,.1004;-3.1709,-2.5795,1.4933;.0676,.71,3.1202;.1858,2.2578,2.2631;-3.8086,1.2908,-2.0413;2.6539,2.1464,2.2126;.289,-.9417,.3904;4.6672,1.281,1.0776;2.2945,-1.8012,-.7594;-.6427,3.8951,-1.5571; 0.4068792 0.1113647 0.1006906 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. One-electron integral symmetry used in STVInt NBasis= 618 RedAO= T EigKep= 1.11D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.41D-07 NBFU= 616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84464305140 -1253.84464305 1 1.249165530233e+03 -7.090318321733e+03 2.512208575897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8138 257.56 0.0045 0.000 83 89 -0.10425 85 89 0.48739 85 90 -0.22209 87 89 -0.13630 88 89 -0.36557 88 90 0.15313 -1253.66773749 2 Singlet-A 5.1024 242.99 0.0026 0.000 83 91 -0.10424 85 90 0.17001 85 91 0.44080 85 92 -0.18519 87 91 -0.12400 88 90 -0.14684 88 91 -0.40015 3 Singlet-A 5.1955 238.64 0.0076 0.000 85 91 0.19950 86 89 0.34994 86 90 0.33318 87 89 0.18502 88 91 0.15352 88 92 0.36116 4 Singlet-A 5.3211 233.01 0.0816 0.000 81 89 -0.11337 81 91 -0.15053 86 89 -0.21107 87 89 0.58350 87 90 -0.15337 5 Singlet-A 5.4665 226.81 0.0582 0.000 85 89 0.36950 85 90 -0.14397 88 89 0.55747 6 Singlet-A 5.5113 224.96 0.0006 0.000 84 89 0.65296 84 90 -0.21763 85 89 -0.10285 7 Singlet-A 5.6226 220.51 0.0110 0.000 86 89 -0.38154 87 90 0.55979 8 Singlet-A 5.6380 219.91 0.0084 0.000 86 89 -0.36040 86 90 0.41454 87 89 -0.22795 87 90 -0.30277 88 91 0.17295 9 Singlet-A 5.6780 218.36 0.0704 0.000 85 89 -0.16641 85 91 0.13408 86 91 -0.19981 86 92 -0.13154 88 89 0.12475 88 90 0.59236 10 Singlet-A 5.7228 216.65 0.0246 0.000 82 89 -0.12201 83 89 0.60232 83 90 -0.20711 87 91 0.17107 PT14932.200S 2024-08-23T13:51:17.000 -24.72195 -24.71709 -24.71642 -19.17873 -19.14132 -19.13954 -14.32698 -14.32203 -10.43562 -10.29243 -10.28486 -10.24881 -10.23849 -10.22681 -10.21992 -10.21855 -10.20659 -10.20084 -10.20083 -10.19401 -10.19343 -10.18670 -10.18516 -10.16873 -1.32287 -1.23751 -1.23174 -1.10434 -1.08546 -1.01550 -0.99471 -0.89829 -0.88420 -0.83302 -0.80907 -0.78334 -0.76545 -0.74437 -0.70274 -0.70187 -0.68300 -0.65211 -0.64546 -0.63432 -0.61920 -0.60177 -0.59716 -0.58713 -0.57303 -0.55674 -0.55174 -0.52020 -0.51081 -0.50282 -0.48837 -0.48378 -0.48213 -0.47523 -0.46801 -0.46350 -0.46034 -0.45876 -0.45033 -0.44465 -0.44380 -0.44340 -0.42846 -0.42779 -0.42223 -0.42182 -0.41388 -0.40221 -0.38961 -0.38390 -0.36964 -0.36023 -0.35665 -0.35566 -0.35027 -0.33244 -0.31308 -0.31238 -0.28702 -0.27808 -0.27577 -0.27285 -0.27055 -0.26698 -0.04823 -0.03939 -0.03689 -0.02647 0.00491 0.01507 0.01707 0.01946 0.02718 0.02959 0.03500 0.04069 0.04304 0.04448 0.04633 0.05173 0.05534 0.05770 0.06334 0.06743 0.06976 0.07403 0.07942 0.08513 0.08650 0.09033 0.09330 0.09769 0.10087 0.10570 0.10615 0.10981 0.11226 0.11548 0.11867 0.12298 0.12548 0.12719 0.13220 0.13581 0.13918 0.13994 0.14642 0.14824 0.15168 0.15403 0.15746 0.16108 0.16659 0.17096 0.17274 0.17408 0.17636 0.18104 0.18373 0.18612 0.18701 0.19070 0.19512 0.19777 0.20247 0.20264 0.20506 0.20750 0.20979 0.21171 0.21404 0.21503 0.21747 0.22008 0.22569 0.22774 0.23070 0.23425 0.23486 0.23860 0.24141 0.24264 0.24458 0.24764 0.25090 0.25273 0.25725 0.25979 0.26223 0.26678 0.26925 0.27110 0.27622 0.27701 0.27981 0.28331 0.28464 0.28833 0.29292 0.29441 0.29648 0.30156 0.30461 0.31022 0.31434 0.31819 0.31841 0.32060 0.32817 0.33257 0.33882 0.34195 0.34586 0.34793 0.35346 0.35821 0.36047 0.36417 0.36541 0.37382 0.37631 0.38262 0.38818 0.39032 0.39261 0.39822 0.40536 0.41363 0.41409 0.42091 0.42428 0.42879 0.43354 0.43844 0.44682 0.45583 0.45890 0.46621 0.47529 0.48344 0.49067 0.49426 0.49994 0.50995 0.51826 0.52123 0.53129 0.53463 0.54539 0.55385 0.55517 0.56085 0.56662 0.57197 0.57403 0.58081 0.59071 0.59201 0.59528 0.60605 0.61215 0.61946 0.62192 0.62370 0.63449 0.63998 0.65227 0.66003 0.66164 0.67053 0.67404 0.68277 0.68417 0.68849 0.69349 0.69422 0.70098 0.70164 0.70606 0.71016 0.71183 0.71708 0.71827 0.73299 0.74216 0.74292 0.74690 0.75037 0.75595 0.76221 0.76732 0.77314 0.78368 0.79209 0.79754 0.81218 0.81836 0.83113 0.84500 0.85227 0.86578 0.87314 0.88078 0.88859 0.89879 0.91120 0.91899 0.92366 0.92505 0.92990 0.93943 0.95176 0.95741 0.96970 0.97974 0.99161 1.00041 1.00345 1.00917 1.01382 1.02945 1.03308 1.03854 1.04922 1.05000 1.06397 1.07311 1.08458 1.09357 1.09901 1.10313 1.10744 1.11381 1.12812 1.14000 1.14208 1.15690 1.16358 1.17257 1.17911 1.19566 1.22049 1.23752 1.25490 1.26271 1.27205 1.30516 1.31594 1.32123 1.33329 1.34066 1.34947 1.36358 1.37053 1.38043 1.39113 1.39462 1.39856 1.41343 1.41851 1.42630 1.42762 1.44054 1.45076 1.45297 1.46992 1.47822 1.48365 1.49673 1.50527 1.50854 1.51449 1.51929 1.52415 1.52872 1.53536 1.54736 1.55249 1.56997 1.57256 1.57340 1.58218 1.58684 1.59674 1.60317 1.60621 1.61732 1.62804 1.62989 1.64085 1.64479 1.65067 1.65563 1.66413 1.66943 1.67703 1.68630 1.69991 1.71275 1.71743 1.72277 1.73998 1.74261 1.74628 1.75794 1.76432 1.77459 1.78105 1.79089 1.79517 1.80151 1.81108 1.81321 1.81911 1.83012 1.85865 1.87376 1.87793 1.88129 1.89615 1.89650 1.91842 1.92092 1.92585 1.93258 1.94307 1.94651 1.96054 1.96576 1.98519 1.98843 1.99922 2.01137 2.01835 2.02559 2.04917 2.06137 2.07449 2.08407 2.08915 2.10987 2.12398 2.14145 2.14773 2.15237 2.16298 2.17832 2.18009 2.19226 2.22621 2.24797 2.25591 2.27005 2.28150 2.28709 2.29231 2.30050 2.30808 2.33075 2.35028 2.36041 2.38555 2.40225 2.40794 2.42069 2.43005 2.44938 2.46937 2.49102 2.50226 2.52601 2.53184 2.55840 2.58634 2.59443 2.59679 2.62627 2.62680 2.63776 2.66788 2.67699 2.68104 2.68455 2.71294 2.71817 2.72735 2.73513 2.74617 2.74748 2.75766 2.76488 2.77720 2.78425 2.78735 2.79384 2.81163 2.82047 2.82457 2.83194 2.84393 2.85138 2.85478 2.86192 2.86445 2.88260 2.89127 2.91026 2.91545 2.92448 2.93929 2.94519 2.94783 2.95392 2.95658 2.98590 2.99279 2.99882 3.00209 3.01926 3.03581 3.04334 3.07716 3.09197 3.10127 3.12213 3.14366 3.18283 3.19593 3.21877 3.23354 3.25641 3.26106 3.30539 3.32227 3.35757 3.36352 3.38655 3.40858 3.41837 3.44598 3.45566 3.50683 3.52281 3.59506 3.61631 3.64979 3.68439 3.69634 3.70734 3.74149 3.74526 3.75275 3.76353 3.76574 3.77798 3.78063 3.79550 3.80952 3.83434 3.88074 3.89760 3.92226 3.92718 3.94907 3.96546 3.96989 3.98858 4.00750 4.02125 4.06173 4.07522 4.10915 4.13377 4.15158 4.16145 4.18295 4.19250 4.20570 4.23547 4.30829 4.32542 4.35340 4.42312 4.54586 4.70877 4.84873 4.88606 4.92541 4.93797 5.10054 5.12155 5.14428 5.27329 5.37640 5.44426 5.46682 5.59569 5.75224 5.83422 6.30576 6.33933 6.35437 6.36955 6.38302 6.43343 6.48426 6.69631 6.75011 23.49495 23.64134 23.70370 23.78901 23.87115 23.87449 23.88180 23.92524 23.93945 23.95161 23.95870 23.96922 24.05839 24.09366 24.10037 24.18175 35.63213 35.67445 49.94679 49.95147 49.97415 66.73960 66.77014 66.82679 1-A. 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 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.094549 -0.097188 -0.161557 -0.180580 -0.117954 -0.017955 -0.113273 -0.201565 -0.890370 -0.250490 -0.228265 -0.138854 0.455411 0.013091 -0.219520 -0.366098 0.491366 -0.320112 -0.234691 -1.008263 -0.385177 0.241410 0.052422 1.067519 0.186552 0.177060 0.177250 0.168145 0.182808 0.185682 0.166610 0.221478 0.197402 0.176641 0.161062 0.191625 0.168241 0.171687 0.173001 -0.00000 -4.3142 -2.2792 5.9894 7.7252 -142.4232 -132.2071 -138.0371 27.7880 -1.7863 7.3744 -4.8674 5.3487 -0.4813 27.7880 -1.7863 7.3744 -148.4484 -57.9548 26.8966 -2.1639 -46.3917 60.0778 23.2607 -12.9615 18.2371 -1.3136 -9675.5533 -2260.0620 -1088.6324 556.3184 -15.8492 154.7862 63.9828 -100.9871 102.3923 -1906.3496 -1810.3760 -594.2637 40.9031 -83.1805 59.6208 (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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Benzpyrimoxan CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8446431 RMSD=1.678e-09 PG=C01 [X(C16H15F3N2O3)] 0 -4.6507921653 0.9490588995 -1.7197351392 0 -4.9957484108 2.0777151383 0.1019354805 0 -5.8812494682 0.1058658069 -0.1376438464 0 4.6617145454 0.5317209077 -0.4095988985 0 2.5806894331 1.4742456832 0.0953416889 0 1.2440624955 -1.0030503319 1.3704468188 0 0.9150759459 -2.416731904 -0.4335883528 0 2.3553953823 -2.290015457 -2.3267514441 0 3.4091449358 0.3247379911 0.2067087861 0 4.5535676126 2.8894636728 0.1895920686 0 5.3833358025 1.6106532039 0.2226890248 0 3.1706754787 2.6082893386 0.7664457144 0 2.698358324 -0.8171211422 -0.4645158568 0 1.5945648186 -1.437531597 0.1491191827 0 3.0305894853 -1.2953333895 -1.7177058893 0 0.0212814197 -1.4942334304 1.9620674926 0 -1.2114600721 -0.8945743854 1.3273597341 0 -2.4311970247 -1.5649093591 1.437106191 0 -1.1622771431 0.3370790482 0.6665802104 0 -3.5317451124 0.2104035123 0.2419905876 0 -3.5929196405 -1.0163746322 0.9010098507 0 -2.3157797469 0.8872438832 0.1206827146 0 1.3314172498 -2.7941109717 -1.6476590365 0 -4.7570311846 0.8212998569 -0.3671977631 0 3.5664752863 0.1087124382 1.2747465158 0 5.051743529 3.6733694703 0.7680620512 0 4.4545613291 3.2344761531 -0.8438667296 0 5.617301414 1.3221874344 1.2567377905 0 6.3168289228 1.7111125971 -0.3313010685 0 2.4827473924 3.440030595 0.612552785 0 3.2290398135 2.3951313115 1.8427595212 0 0.0991313332 -1.1835148219 3.0055634831 0 -0.0058141757 -2.5837069612 1.9226503008 0 3.8677844283 -0.8693724747 -2.2576273768 0 -2.4762420142 -2.5262601719 1.9376655081 0 -0.2196694175 0.8621120215 0.5677436872 0 -4.5328158851 -1.5463022105 0.9886240068 0 -2.2686498495 1.8386156446 -0.3968591076 0 0.7697315392 -3.5938942266 -2.1195131111 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6508,.9491,-1.7197;-4.9957,2.0777,.1019;-5.8812,.1059,-.1376;4.6617,.5317,-.4096;2.5807,1.4742,.0953;1.2441,-1.003,1.3704;.9151,-2.4167,-.4336;2.3554,-2.29,-2.3268;3.4091,.3247,.2067;4.5536,2.8895,.1896;5.3833,1.6107,.2227;3.1707,2.6083,.7664;2.6984,-.8171,-.4645;1.5946,-1.4375,.1491;3.0306,-1.2953,-1.7177;.0213,-1.4942,1.9621;-1.2115,-.8946,1.3274;-2.4312,-1.5649,1.4371;-1.1623,.3371,.6666;-3.5317,.2104,.242;-3.5929,-1.0164,.901;-2.3158,.8872,.1207;1.3314,-2.7941,-1.6477;-4.757,.8213,-.3672;3.5665,.1087,1.2747;5.0517,3.6734,.7681;4.4546,3.2345,-.8439;5.6173,1.3222,1.2567;6.3168,1.7111,-.3313;2.4827,3.44,.6126;3.229,2.3951,1.8428;.0991,-1.1835,3.0056;-.0058,-2.5837,1.9226;3.8678,-.8694,-2.2576;-2.4762,-2.5263,1.9377;-.2197,.8621,.5677;-4.5328,-1.5463,.9886;-2.2687,1.8386,-.3969;.7697,-3.5939,-2.1195; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Benzpyrimoxan CONF4 octanol Redundant internal coordinates found in file. (old form). 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1215 A 1071 A 1071 1557 1215 88 88 2075.1385712652 39 39 39 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0392983328 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.170563 0.000000 2.174399 2.174787 0.000000 9.413470 9.793792 10.555065 0.000000 7.474266 7.600436 8.575031 2.339655 0.000000 6.936084 7.073576 7.367096 4.147822 3.090220 0.000000 6.630355 7.444776 7.255420 4.767730 4.265412 2.315442 0.000000 7.742528 8.889033 8.852952 4.117861 4.481847 4.069474 2.382151 0.000000 8.310448 8.586393 9.299350 1.411243 1.421305 2.793723 3.761119 3.790217 0.000000 9.598486 9.584157 10.804671 2.435093 2.429809 5.243940 6.463953 6.163680 2.808525 0.000000 10.241799 10.390290 11.370361 1.443821 2.808852 5.028158 6.051105 5.557273 2.356112 1.524784 0.000000 8.373141 8.210576 9.434874 2.813968 1.443786 4.137442 5.637255 5.850294 2.363214 1.524536 2.487331 0.000000 7.661918 8.240159 8.635301 2.382679 2.361705 2.348752 2.395789 2.398950 1.503197 4.196240 3.684487 3.670393 0.000000 6.942112 7.469365 7.638855 3.687483 3.074700 1.342858 1.326682 2.726816 2.530141 5.242158 4.863294 4.385645 1.407060 0.000000 8.002557 8.894417 9.158648 2.776660 3.340677 3.579636 2.716963 1.347671 2.543876 4.844561 4.212518 4.629136 1.381865 2.359539 0.000000 6.430678 6.433467 6.465986 5.591325 4.341325 1.444462 2.718279 4.947254 4.227004 6.549816 6.435634 5.308379 3.676075 2.401087 4.757755 0.000000 4.951038 4.965582 4.995403 6.288523 4.637842 2.458295 3.152786 5.293604 4.908418 6.989206 7.140574 5.638066 4.301569 3.091412 5.237176 1.510661 0.000000 4.605680 4.650626 4.144175 7.623357 6.012969 3.718556 3.927167 6.132199 6.260530 8.377629 8.522085 7.017574 5.521566 4.228699 6.313210 2.509030 1.396120 0.000000 4.270686 4.247839 4.792592 5.925785 3.953386 2.842859 3.620669 5.313726 4.594511 6.277983 6.683119 4.893143 4.185220 3.319215 5.092123 2.536297 1.398577 2.412764 0.000000 2.376183 2.376925 2.382272 8.225606 6.243449 5.055118 5.208883 6.892674 6.941921 8.517769 9.024397 7.137741 6.353672 5.385478 7.012267 4.299820 2.789754 2.406500 2.410540 0.000000 3.442430 3.489963 2.752213 8.500193 6.705650 4.859727 4.905525 6.886440 7.163068 9.062392 9.377343 7.674797 6.440849 5.258584 7.127858 3.796925 2.422387 1.392081 2.791920 1.393927 0.000000 2.973759 2.932542 3.659216 7.006641 4.931594 4.219905 4.654235 6.156686 5.753136 7.155527 7.733699 5.786208 5.328123 4.549306 6.060279 3.811035 2.418774 2.785561 1.389696 1.396925 2.421520 0.000000 7.057149 8.174888 7.919127 4.866706 4.776777 3.510626 1.337805 1.328085 4.181250 6.786808 6.270422 6.196507 2.678963 2.266708 2.266810 4.054166 4.350310 5.018364 4.623696 6.020650 5.822813 5.475532 0.000000 1.362706 1.362223 1.352186 9.423292 7.381221 6.508517 6.531620 8.006669 8.201364 9.553772 10.188135 8.205304 7.633919 6.761041 8.182362 5.798228 4.287986 3.789329 3.771661 1.498543 2.518046 2.490398 7.195831 0.000000 8.786159 8.863641 9.552715 2.053169 2.056076 2.576582 4.040569 4.493484 1.100965 3.143961 2.581401 2.581262 2.153097 2.747060 3.348625 3.950980 4.882419 6.228920 4.773166 7.173678 7.256889 6.044741 4.686398 8.513784 0.000000 10.380279 10.195192 11.535932 3.377716 3.375619 6.060545 7.459579 7.239484 3.771814 1.094219 2.159209 2.161670 5.217488 6.201329 5.912031 7.309946 7.772171 9.158689 7.053736 9.270661 9.835730 7.903290 7.842502 10.277898 3.894808 0.000000 9.428560 9.567706 10.822012 2.745248 2.737137 5.759090 6.680751 6.093066 3.265453 1.094017 2.153361 2.152575 4.432110 5.567159 4.828091 7.063139 7.339420 8.697736 6.498095 8.608437 9.266945 7.230309 6.836956 9.534363 3.879126 1.774139 0.000000 10.697306 10.702393 11.646476 2.077176 3.254685 4.954279 6.240805 6.043959 2.640724 2.174094 1.098731 2.807209 4.007441 5.002527 4.731787 6.304376 7.179903 8.552554 6.876148 9.272045 9.509132 8.025807 6.614245 10.512603 2.383009 2.467127 3.069422 0.000000 11.081389 11.326804 12.304773 2.033838 3.767873 5.999632 6.799154 5.973592 3.265902 2.183788 1.090141 3.450834 4.416225 5.696011 4.664784 7.427496 8.137315 9.507236 7.669470 9.978737 10.351855 8.683604 6.847201 11.109610 3.565322 2.580599 2.459959 1.778333 0.000000 7.907711 7.618696 9.035258 3.775044 2.035046 4.674368 6.152534 6.441208 3.275358 2.184105 3.451381 1.090285 4.396579 4.979383 5.306026 5.676880 5.739941 7.062306 4.787215 6.836807 7.540324 5.457519 6.730426 7.760931 3.565199 2.584254 2.459972 3.837403 4.310475 0.000000 8.767796 8.412988 9.600005 3.255453 2.078908 3.963692 5.804327 6.332352 2.644925 2.175247 2.807316 1.098769 3.990452 4.497692 5.131844 5.042926 5.550301 6.919881 4.990255 7.283111 7.685336 5.998691 6.535459 8.434346 2.379961 2.472067 3.069913 2.682988 3.837820 1.778251 0.000000 7.031223 6.710028 6.878024 5.951683 4.657383 2.004256 3.743575 5.894799 4.589619 6.660394 6.593526 5.368967 4.351055 3.234211 5.560146 1.091554 2.148838 3.001347 3.061732 4.771122 4.253037 4.294459 5.075926 6.243165 4.085101 7.288628 7.301132 6.307705 7.627142 5.725845 4.894400 0.000000 6.879188 7.067058 6.782282 6.077096 5.147430 2.089401 2.535307 4.870214 4.802651 7.331238 7.037433 6.195460 4.016458 2.649593 4.912418 1.090523 2.158963 2.675104 3.383210 4.802485 4.045690 4.542084 3.818320 6.277861 4.519973 8.127913 7.835804 6.878872 7.968788 6.647910 5.937970 1.773204 0.000000 8.727094 9.634058 10.024424 2.451244 3.561688 4.479365 3.799990 2.076132 2.776545 4.537404 3.820915 4.661020 2.141387 3.358982 1.083445 5.743854 6.217032 7.335666 5.942056 7.884608 8.103129 6.854088 3.241888 8.989969 3.677649 5.585075 4.380023 4.496055 4.045671 5.359778 5.279977 6.480942 5.951339 0.000000 5.493914 5.560072 4.777978 8.112418 6.706024 4.059873 4.139551 6.448704 6.764775 9.044559 9.045892 7.721595 5.955512 4.577739 6.723252 2.702461 2.152799 1.084797 3.397186 3.388027 2.145082 3.870295 5.236847 4.660531 6.625479 9.822115 9.431810 8.987750 10.021060 7.870459 7.535207 3.094498 2.471141 7.784114 0.000000 4.987481 4.950313 5.755256 4.989215 2.905147 2.503133 3.611251 4.994494 3.686111 5.199706 5.663307 3.818777 3.521402 2.958894 4.521287 2.748556 2.155600 3.396627 1.083484 3.391266 3.875383 2.143402 4.547730 4.632864 3.924584 5.977549 5.428553 5.895474 6.652435 3.735067 3.983643 3.198310 3.708797 5.261943 4.295331 0.000000 3.684556 3.759525 2.411724 9.529564 7.779693 5.814915 5.697356 7.680643 8.196763 10.142822 10.434706 8.755214 7.411694 6.185579 8.036934 4.657264 3.401602 2.149019 3.874451 2.155370 1.082545 3.404514 6.549523 2.737529 8.271605 10.915924 10.343443 10.551066 11.404725 8.615281 8.747048 5.065036 4.737337 9.031416 2.467893 4.957906 0.000000 2.866342 2.782630 4.015033 7.052523 4.887854 4.851555 5.314644 6.492447 5.907070 6.927543 7.680410 5.615330 5.632822 5.094670 6.296682 4.681474 3.400134 3.869604 2.146992 2.157455 3.404280 1.084057 5.998928 2.688467 6.311538 7.636198 6.881120 8.073990 8.586676 5.114608 5.962398 5.129926 5.482471 6.960710 4.954315 2.466240 4.301590 0.000000 7.083807 8.387058 7.864577 5.923853 5.819896 4.372331 2.061354 2.063341 5.266260 7.853872 7.338840 7.249853 3.764185 3.236811 3.249047 4.650597 4.805453 5.197332 5.191101 6.209032 5.899143 5.883830 1.085261 7.287637 5.749093 8.915539 7.863325 7.685432 7.881059 7.737875 7.590535 5.703161 4.238046 4.127957 5.304421 5.296816 6.478438 6.458441 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6717,-.7691,-1.984;5.0241,-2.1721,-.3657;5.9528,-.2061,-.3197;-4.6008,-.3612,-.4128;-2.5341,-1.4142,-.1063;-1.1128,.808,1.5033;-.7843,2.4756,-.0691;-2.2636,2.6727,-1.9259;-3.3318,-.2783,.1992;-4.5388,-2.7849,-.1855;-5.3362,-1.5092,.0626;-3.1385,-2.6254,.3959;-2.6064,.938,-.3047;-1.4761,1.4329,.3716;-2.951,1.6106,-1.4616;.1328,1.1761,2.1353;1.338,.6555,1.388;2.5757,1.2748,1.5715;1.246,-.4583,.5471;3.6092,-.318,.093;3.7131,.791,.9311;2.3749,-.9421,-.103;-1.2146,3.0443,-1.201;4.8071,-.8536,-.6307;-3.4632,-.2262,1.2911;-5.0447,-3.6379,.2769;-4.4682,-2.9686,-1.2617;-5.543,-1.3786,1.1338;-6.2824,-1.5032,-.4788;-2.4743,-3.4379,.1004;-3.1709,-2.5795,1.4933;.0676,.71,3.1202;.1858,2.2578,2.2631;-3.8086,1.2908,-2.0413;2.6539,2.1464,2.2126;.289,-.9417,.3904;4.6672,1.281,1.0776;2.2945,-1.8012,-.7594;-.6427,3.8951,-1.5571; 0.4068792 0.1113647 0.1006906 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. One-electron integral symmetry used in STVInt NBasis= 1071 RedAO= T EigKep= 1.08D-06 NBF= 1071 NBsUse= 1068 1.00D-06 EigRej= 7.43D-07 NBFU= 1068 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1197 1197 1197 1197 1197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84862773325 -1253.88839590360 -0.039768170350 -1253.92844701081 -0.040051107212 -1253.92896202906 -0.000515018248 -1253.92899753192 -0.000035502866 -1253.92900059495 -0.000003063024 -1253.92900092732 -0.000000332369 -1253.92900097988 -0.000000052565 -1253.92900098178 -0.000000001902 -1253.92900098218 -0.000000000398 -1253.92900098193 0.000000000247 -1253.92900098204 -0.000000000101 -1253.92900098 12 1.248731427474e+03 -7.090436299193e+03 2.512676298186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546774106 LenY= 7545296666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT13512.700S 2024-08-23T14:19:49.000 -24.71972 -24.71504 -24.71441 -19.17781 -19.14040 -19.13882 -14.32466 -14.32005 -10.43059 -10.28916 -10.28200 -10.24614 -10.23618 -10.22440 -10.21781 -10.21655 -10.20406 -10.19895 -10.19799 -10.19194 -10.19142 -10.18484 -10.18329 -10.16700 -1.31685 -1.23282 -1.22733 -1.10057 -1.08155 -1.01227 -0.99058 -0.89464 -0.88160 -0.83007 -0.80639 -0.78092 -0.76335 -0.74152 -0.70003 -0.69891 -0.68096 -0.64934 -0.64259 -0.63188 -0.61632 -0.59822 -0.59385 -0.58556 -0.57060 -0.55457 -0.54900 -0.51810 -0.50902 -0.50071 -0.48628 -0.48179 -0.48004 -0.47331 -0.46623 -0.46188 -0.45873 -0.45707 -0.44848 -0.44329 -0.44220 -0.44181 -0.42667 -0.42578 -0.42101 -0.42007 -0.41191 -0.40105 -0.38805 -0.38273 -0.36841 -0.35898 -0.35525 -0.35428 -0.34906 -0.33164 -0.31172 -0.31096 -0.28626 -0.27748 -0.27461 -0.27212 -0.26929 -0.26594 -0.04730 -0.03846 -0.03580 -0.02608 0.00374 0.01382 0.01611 0.01817 0.02601 0.02845 0.03386 0.03933 0.04220 0.04358 0.04509 0.05110 0.05427 0.05657 0.06160 0.06645 0.06837 0.07311 0.07836 0.08340 0.08558 0.08900 0.09227 0.09734 0.09986 0.10484 0.10498 0.10847 0.11064 0.11652 0.11854 0.12325 0.12337 0.12586 0.13017 0.13407 0.13703 0.13866 0.14367 0.14594 0.14948 0.15193 0.15523 0.15853 0.16463 0.16825 0.16976 0.17226 0.17406 0.17880 0.17984 0.18351 0.18507 0.18662 0.19097 0.19296 0.19784 0.19898 0.19954 0.20305 0.20482 0.20782 0.20984 0.21060 0.21259 0.21617 0.22000 0.22153 0.22354 0.22838 0.23026 0.23268 0.23500 0.23641 0.23765 0.24183 0.24305 0.24718 0.25160 0.25251 0.25473 0.25928 0.26125 0.26442 0.26940 0.27008 0.27223 0.27430 0.27723 0.27845 0.28335 0.28728 0.28928 0.29289 0.29639 0.30039 0.30229 0.30535 0.30967 0.31687 0.31791 0.32442 0.33054 0.33114 0.33313 0.33473 0.34018 0.34205 0.34784 0.35202 0.35270 0.35666 0.36015 0.36482 0.36544 0.36747 0.37194 0.37415 0.37731 0.38158 0.38357 0.38705 0.39358 0.39752 0.39880 0.40478 0.41159 0.41364 0.41552 0.42060 0.42269 0.42917 0.43124 0.43610 0.43714 0.44227 0.44979 0.45420 0.45530 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1.04848 1.05559 1.06100 1.06436 1.07273 1.07778 1.09023 1.10230 1.10448 1.11102 1.11642 1.11842 1.12605 1.13652 1.13931 1.14234 1.14917 1.14988 1.15780 1.16556 1.16769 1.17076 1.17746 1.18026 1.18484 1.18752 1.19079 1.19211 1.19655 1.20075 1.20279 1.20609 1.20929 1.21246 1.22006 1.22383 1.23062 1.23104 1.23886 1.24534 1.25157 1.25985 1.26040 1.27128 1.27668 1.28116 1.28241 1.28828 1.29124 1.29697 1.30053 1.30296 1.31461 1.31514 1.31736 1.31963 1.32620 1.33550 1.33760 1.34139 1.34372 1.34837 1.35180 1.35719 1.35858 1.36263 1.37121 1.37322 1.37536 1.37923 1.38029 1.38484 1.38567 1.39429 1.40152 1.40897 1.41055 1.41163 1.41785 1.42723 1.43683 1.43886 1.44313 1.44542 1.45247 1.46129 1.46156 1.46641 1.47117 1.47424 1.47753 1.48020 1.48743 1.48944 1.49315 1.49570 1.50277 1.50908 1.51165 1.51551 1.52765 1.53335 1.53736 1.54489 1.55034 1.55429 1.56361 1.56824 1.57912 1.58679 1.58981 1.59809 1.60629 1.61336 1.62290 1.63097 1.63834 1.64500 1.64575 1.65285 1.65533 1.66362 1.66589 1.67688 1.68025 1.68560 1.69288 1.69933 1.70544 1.71139 1.71632 1.72433 1.72808 1.74009 1.74316 1.75184 1.75887 1.76537 1.77929 1.78282 1.79561 1.79972 1.80259 1.81186 1.82387 1.83011 1.83847 1.84817 1.85299 1.86169 1.86452 1.87984 1.88671 1.88993 1.90200 1.91624 1.91964 1.93311 1.94386 1.95381 1.96037 1.97305 1.98142 1.98442 1.99462 2.00610 2.01073 2.01931 2.02945 2.03013 2.04518 2.04927 2.06185 2.07038 2.07811 2.08365 2.08681 2.10493 2.10632 2.11373 2.12368 2.14201 2.15517 2.16027 2.16792 2.17222 2.18078 2.18851 2.19746 2.21491 2.22726 2.23166 2.25727 2.26014 2.26215 2.26828 2.27650 2.28667 2.29290 2.30864 2.31628 2.32197 2.33598 2.34007 2.36260 2.36699 2.38156 2.38718 2.40734 2.41938 2.43512 2.43600 2.45244 2.45921 2.47253 2.49604 2.50243 2.51379 2.53335 2.54486 2.55894 2.57074 2.59345 2.59935 2.61345 2.62521 2.63797 2.64377 2.66322 2.69040 2.69860 2.71458 2.73345 2.73969 2.75600 2.76163 2.76710 2.77654 2.79406 2.79695 2.80640 2.82166 2.82936 2.83624 2.84309 2.85699 2.86636 2.86828 2.87622 2.88696 2.89132 2.89604 2.90010 2.91071 2.91213 2.92152 2.93140 2.93742 2.94371 2.95353 2.96331 2.96443 2.97369 2.97526 2.99129 2.99364 2.99937 3.00813 3.01969 3.02401 3.03161 3.03924 3.04393 3.05237 3.06178 3.06777 3.07198 3.08323 3.09082 3.10412 3.11319 3.11748 3.13407 3.13973 3.14634 3.14873 3.15886 3.16541 3.16842 3.17357 3.18782 3.19304 3.20116 3.21355 3.22619 3.22752 3.24009 3.25184 3.25409 3.26872 3.27102 3.27877 3.28063 3.28607 3.29108 3.29769 3.30484 3.31281 3.31692 3.32545 3.33576 3.35604 3.36060 3.36708 3.37553 3.37955 3.38147 3.39042 3.39490 3.40892 3.41739 3.42190 3.43461 3.44096 3.45483 3.46065 3.46649 3.47305 3.47986 3.48782 3.50480 3.50809 3.51177 3.52154 3.53122 3.54677 3.55152 3.56574 3.56971 3.58772 3.59610 3.60420 3.62917 3.63362 3.63617 3.64423 3.65702 3.65914 3.67132 3.68216 3.68728 3.69016 3.69614 3.71658 3.72315 3.73756 3.74253 3.75181 3.75836 3.77933 3.79848 3.81659 3.82703 3.83732 3.85170 3.85380 3.86748 3.88611 3.88975 3.89972 3.92132 3.92866 3.93852 3.95064 3.96097 3.97489 3.98250 3.99699 4.00011 4.00961 4.01881 4.03972 4.05472 4.07747 4.09327 4.11002 4.12152 4.13658 4.14534 4.14797 4.15860 4.16872 4.17495 4.19017 4.20234 4.22294 4.23415 4.24349 4.24587 4.25216 4.26630 4.27397 4.28686 4.30967 4.31457 4.32329 4.33583 4.34589 4.35219 4.36656 4.38532 4.38975 4.39520 4.40296 4.40872 4.41761 4.42460 4.43745 4.44568 4.45333 4.45742 4.46226 4.47018 4.48760 4.49484 4.50842 4.51333 4.52972 4.54143 4.55701 4.56624 4.57602 4.58685 4.59214 4.60230 4.61344 4.62345 4.62732 4.63553 4.63925 4.64450 4.65282 4.65866 4.66291 4.67874 4.69326 4.70104 4.70478 4.71587 4.71820 4.72774 4.73981 4.74986 4.76027 4.76678 4.77123 4.78697 4.79501 4.80313 4.80899 4.81877 4.82517 4.83155 4.84910 4.85639 4.87437 4.88062 4.89804 4.91494 4.93021 4.95916 4.97564 5.00262 5.04951 5.05978 5.07529 5.09378 5.14666 5.15326 5.19212 5.21514 5.22621 5.28960 5.31178 5.32698 5.33486 5.35414 5.38573 5.41320 5.42090 5.42664 5.44285 5.46252 5.48540 5.48983 5.50584 5.52050 5.54034 5.58547 5.59723 5.61669 5.64618 5.65185 5.66450 5.67257 5.69915 5.73093 5.76024 5.77244 5.79922 5.82832 5.84080 5.85897 5.87811 5.88766 5.91497 5.93325 5.94841 5.95524 5.96650 5.98343 5.99147 6.02835 6.05703 6.07459 6.16696 6.17863 6.19424 6.24510 6.37261 6.41287 6.42959 6.44031 6.45746 6.51321 6.51536 6.52716 6.53790 6.55460 6.58434 6.59396 6.59530 6.60144 6.60694 6.61236 6.61786 6.63731 6.65051 6.70063 6.71467 6.71789 6.73291 6.74019 6.77028 6.82916 6.84260 6.84492 6.88912 6.89681 6.92642 7.04388 7.08922 7.09834 7.11533 7.13035 7.17474 7.18299 7.20967 7.23073 7.23231 7.24731 7.25141 7.25949 7.27580 7.29561 7.30490 7.33120 7.34123 7.36273 7.37698 7.38645 7.38752 7.39091 7.40622 7.41106 7.42580 7.42887 7.44269 7.44621 7.46407 7.48425 7.49240 7.50709 7.53639 7.54353 7.55317 7.57928 7.58825 7.60328 7.61043 7.62678 7.64536 7.65959 7.69536 7.70476 7.73098 7.75718 7.78841 7.79949 7.83763 7.86246 7.87385 7.89492 7.89812 7.93321 7.96809 7.97290 7.97972 8.00732 8.04920 8.06284 8.09122 8.09627 8.11421 8.12483 8.15616 8.20274 8.23327 8.25463 8.26372 8.29688 8.32434 8.36308 8.38504 8.43968 8.44723 8.45321 8.47559 8.51124 8.54044 8.60918 8.68281 8.69197 8.85362 8.98729 9.09214 9.13029 9.40084 10.38646 10.42848 10.51204 10.57542 10.67519 10.72004 11.02817 11.12895 11.28560 11.68184 14.45774 14.46168 14.49753 14.50638 14.53573 14.55602 14.57986 14.59030 14.61746 14.95471 14.95786 15.05533 15.06423 15.12011 15.20387 19.28288 19.29131 19.31435 19.34287 19.34900 19.35610 19.36644 19.38379 19.40059 19.43847 19.45526 19.46896 19.61943 19.83760 19.85611 24.02705 24.27329 24.40838 24.42420 24.43280 24.44304 24.53729 24.62136 24.94980 25.01993 25.09701 25.23293 25.37041 25.42379 25.57227 25.79299 36.29129 36.38449 50.26839 50.27921 50.32197 66.97051 67.02610 67.04831 1-A. 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 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.469098 -0.471108 -0.554567 -0.748773 -0.703610 -0.649109 -0.970255 -1.015869 0.766981 0.008509 -0.128000 -0.108707 0.209405 0.875227 -0.057620 -0.068026 0.891244 -0.492575 -0.367090 -0.019245 -0.446298 -0.355045 0.661674 1.647470 0.167425 0.154222 0.166963 0.175036 0.151214 0.155170 0.170829 0.190009 0.172988 0.184288 0.152479 0.244763 0.156183 0.152524 0.170393 -0.00000 -4.1804 -2.2737 5.8329 7.5278 -141.6828 -132.0692 -137.4531 26.8694 -1.7329 7.2363 -4.6145 4.9992 -0.3847 26.8694 -1.7329 7.2363 -140.6748 -57.5356 25.4254 0.0948 -44.8643 57.3102 23.6837 -13.0244 17.3812 -1.7075 -9625.4362 -2258.4893 -1085.2896 531.2242 -14.1038 144.1501 62.9996 -103.3826 100.9866 -1902.8231 -1801.6739 -593.2159 40.2965 -82.2978 56.1664 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-HORCAJUELO ALCAMI 2024-08-23T00:00:00.000 0 Single Point Benzpyrimoxan CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.929001 RMSD=1.570e-09 Dipole=1.6773799,0.5713622,2.3730525 Quadrupole=-4.2087079,6.207121,-1.9984131,19.2166566,4.4982827,-4.7827899 PG=C01 [X(C16H15F3N2O3)] 0 -4.6507921653 0.9490588995 -1.7197351392 0 -4.9957484108 2.0777151383 0.1019354805 0 -5.8812494682 0.1058658069 -0.1376438464 0 4.6617145454 0.5317209077 -0.4095988985 0 2.5806894331 1.4742456832 0.0953416889 0 1.2440624955 -1.0030503319 1.3704468188 0 0.9150759459 -2.416731904 -0.4335883528 0 2.3553953823 -2.290015457 -2.3267514441 0 3.4091449358 0.3247379911 0.2067087861 0 4.5535676126 2.8894636728 0.1895920686 0 5.3833358025 1.6106532039 0.2226890248 0 3.1706754787 2.6082893386 0.7664457144 0 2.698358324 -0.8171211422 -0.4645158568 0 1.5945648186 -1.437531597 0.1491191827 0 3.0305894853 -1.2953333895 -1.7177058893 0 0.0212814197 -1.4942334304 1.9620674926 0 -1.2114600721 -0.8945743854 1.3273597341 0 -2.4311970247 -1.5649093591 1.437106191 0 -1.1622771431 0.3370790482 0.6665802104 0 -3.5317451124 0.2104035123 0.2419905876 0 -3.5929196405 -1.0163746322 0.9010098507 0 -2.3157797469 0.8872438832 0.1206827146 0 1.3314172498 -2.7941109717 -1.6476590365 0 -4.7570311846 0.8212998569 -0.3671977631 0 3.5664752863 0.1087124382 1.2747465158 0 5.051743529 3.6733694703 0.7680620512 0 4.4545613291 3.2344761531 -0.8438667296 0 5.617301414 1.3221874344 1.2567377905 0 6.3168289228 1.7111125971 -0.3313010685 0 2.4827473924 3.440030595 0.612552785 0 3.2290398135 2.3951313115 1.8427595212 0 0.0991313332 -1.1835148219 3.0055634831 0 -0.0058141757 -2.5837069612 1.9226503008 0 3.8677844283 -0.8693724747 -2.2576273768 0 -2.4762420142 -2.5262601719 1.9376655081 0 -0.2196694175 0.8621120215 0.5677436872 0 -4.5328158851 -1.5463022105 0.9886240068 0 -2.2686498495 1.8386156446 -0.3968591076 0 0.7697315392 -3.5938942266 -2.1195131111