Gaussian 16 GINC-GRINYON ALCAMI Optimization Benzpyrimoxan CONF3 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:-4.451,1.8321,-1.3045;-5.6521,1.0226,.2862;-5.1233,-.2089,-1.3896;4.5965,.4125,-.638;2.652,1.4458,.0531;1.2815,-.7495,1.5602;.8096,-2.3521,-.0034;2.1215,-2.5404,-1.9537;3.453,.301,.1474;4.6246,2.7967,-.248;5.4149,1.5003,-.2292;3.3347,2.5995,.5271;2.6417,-.866,-.3351;1.5517,-1.3452,.4047;2.8692,-1.5196,-1.5263;.0725,-1.083,2.2337;-1.143,-.5965,1.4941;-2.3365,-1.306,1.5817;-1.1073,.5697,.7392;-3.4215,.2934,.1552;-3.4715,-.8651,.9244;-2.2367,1.0103,.0667;1.134,-2.9049,-1.1643;-4.6543,.7387,-.564;3.7504,.1509,1.2013;5.214,3.5984,.2014;4.4025,3.0875,-1.2778;5.8101,1.3098,.7777;6.2599,1.5328,-.917;2.6543,3.4421,.4033;3.5461,2.4954,1.6003;.1533,-.583,3.1998;.0101,-2.1566,2.4207;3.6818,-1.2183,-2.1755;-2.3798,-2.2206,2.1604;-.1937,1.1436,.6518;-4.386,-1.4392,1.0073;-2.1717,1.9154,-.5213;.5133,-3.7301,-1.4945; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461674/Gau-3663003.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461674/" 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 CONF3 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 1.3361 1.3412 1.3414 1.3917 1.4214 1.4005 1.4219 1.3278 1.4235 1.3157 1.326 1.3356 1.3158 1.501 1.1052 1.5184 1.5177 1.0918 1.0929 1.0983 1.09 1.0901 1.0988 1.4018 1.3776 1.0828 1.5038 1.0908 1.0915 1.3912 1.3896 1.3837 1.0832 1.3864 1.0824 1.3915 1.3876 1.4952 1.0829 1.0813 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 111.8485 111.4802 118.6498 116.9143 116.0967 111.4921 108.9645 109.1459 107.7426 109.2169 110.2687 108.9714 109.925 110.1555 110.1194 110.0713 107.5889 110.4951 109.7612 106.7227 110.286 111.7315 107.7399 110.0724 106.8296 109.9465 111.8403 110.3436 107.7185 121.0903 123.8884 114.9975 119.8997 117.6572 122.4422 123.1517 116.1643 120.6838 112.2081 104.3981 111.0997 110.3158 110.8747 107.663 119.8299 121.1937 118.9648 120.747 119.9055 119.3436 120.6142 120.699 118.6799 119.742 118.9586 121.2993 119.8917 119.1684 120.9345 120.0299 118.7397 121.2304 126.3933 116.3599 117.2427 106.9378 106.8665 112.6316 106.2373 111.8118 111.9565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 61.4115 -179.7974 -59.3294 -56.2887 65.5535 -177.9594 -62.0719 178.4102 58.6274 57.3827 179.0058 -64.3772 -9.4005 170.9404 -68.361 172.1681 56.3938 -179.8547 -0.2125 -0.4327 -179.6704 -0.134 -179.9608 0.6023 179.8341 169.4986 -12.3639 -69.3904 108.7471 49.7239 -132.1386 51.1411 -70.3913 169.8051 171.9053 50.373 -69.4307 -69.7064 168.7612 48.9576 -51.7229 -170.3126 69.8006 -172.3679 69.0424 -50.8444 69.1761 -49.4136 -169.3004 -1.4581 178.892 -179.7522 0.5979 -178.6566 1.1626 -0.4164 179.4028 149.1962 -32.056 -94.8565 83.8913 24.3173 -156.9349 179.0746 -1.642 0.2989 179.5824 -179.7244 1.2481 -0.9661 -179.9935 0.6198 179.7847 -178.6676 0.4973 0.712 -179.2844 179.7588 -0.2376 -0.8782 179.972 179.0188 -0.1311 0.218 -179.7857 -179.6765 0.3198 -177.5052 62.0421 -57.0408 2.3901 -118.0627 122.8545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2096.7173221473 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= 1.14D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 9.23D-07 NBFU= 616 Berny optimization. local minimum Step number 17 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00277 0.00309 0.00777 0.01356 0.01423 0.01591 0.01619 0.01695 0.02141 0.02200 0.02242 0.02253 0.02260 0.02261 0.02267 0.02296 0.02427 0.02461 0.02568 0.02681 0.02726 0.03647 0.03800 0.03965 0.05100 0.05235 0.05419 0.05979 0.06106 0.06256 0.06873 0.07069 0.07285 0.07827 0.08635 0.10055 0.10445 0.10764 0.11486 0.11608 0.11733 0.11916 0.12685 0.14383 0.14430 0.15505 0.15934 0.16000 0.16011 0.16028 0.16147 0.17798 0.20292 0.21919 0.22109 0.22480 0.22973 0.23417 0.23488 0.23751 0.24406 0.24857 0.24935 0.24998 0.25012 0.25207 0.25410 0.26826 0.27512 0.29854 0.30580 0.31193 0.32715 0.33113 0.33672 0.33861 0.34298 0.34542 0.34625 0.34717 0.34789 0.34811 0.35085 0.35536 0.35614 0.35667 0.35704 0.35824 0.36027 0.36808 0.39626 0.41077 0.42806 0.43312 0.43613 0.44575 0.45547 0.47202 0.47344 0.47802 0.47922 0.50275 0.54133 0.55859 0.55980 0.56858 0.59785 0.61244 0.62479 0.62987 -4.94945432e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 2.55445 2.57608 2.57409 2.66680 2.72855 2.68596 2.72860 2.53768 2.72933 2.50703 2.52810 2.54676 2.50970 2.84063 2.08049 2.88140 2.88097 2.06780 2.06742 2.07630 2.06006 2.06035 2.07642 2.65906 2.61132 2.04743 2.85467 2.06278 2.06081 2.64385 2.63742 2.62425 2.04999 2.63261 2.04749 2.64137 2.63241 2.83174 2.04853 2.04575 2.05085 1.94126 1.93973 2.07523 2.03471 2.02124 1.94391 1.91355 1.90261 1.87957 1.89443 1.92984 1.90797 1.91946 1.91159 1.92313 1.91080 1.89078 1.92333 1.89902 1.84860 1.93540 1.95807 1.89660 1.91722 1.85011 1.90140 1.95871 1.93729 1.89638 2.10724 2.15819 2.01698 2.09980 2.04733 2.13605 2.14695 2.03994 2.09629 1.96466 1.80806 1.92402 1.92478 1.94010 1.89701 2.07981 2.11929 2.08362 2.10365 2.09180 2.08770 2.10210 2.09535 2.08567 2.10086 2.06927 2.11306 2.08742 2.09580 2.09991 2.08869 2.09272 2.10178 2.21043 2.02789 2.04487 1.85784 1.85901 1.97737 1.84268 1.95776 1.95989 1.07786 -3.12681 -1.01202 -0.99597 1.12950 -3.11757 -1.08400 3.10052 1.01072 1.00226 3.12213 -1.12322 -0.13728 3.00807 -1.29321 2.91088 0.88388 -3.13647 0.00116 0.00122 -3.13964 0.00363 -3.13847 -0.00355 3.13730 2.86833 -0.31741 -1.29713 1.80031 0.77005 -2.41570 0.91548 -1.18826 2.97064 3.02906 0.92532 -1.19897 -1.17808 3.00137 0.87708 -0.91879 -2.97226 1.18512 -3.03014 1.19958 -0.92623 1.17525 -0.87821 -3.00402 -0.04554 3.09989 3.13679 -0.00096 -3.10109 0.04102 -0.00157 3.14054 2.77082 -0.40387 -1.50269 1.60581 0.60256 -2.57212 3.10510 -0.04431 -0.00409 3.12969 -3.11175 0.04179 -0.00332 -3.13297 0.00753 3.13816 -3.12627 0.00436 0.00718 -3.13411 3.13690 -0.00439 -0.00361 -3.13421 3.13649 0.00589 -0.00371 3.13758 3.13941 -0.00248 -3.12666 1.05250 -1.01951 0.01343 -2.09060 2.12058 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 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0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00005 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 0.00004 -0.00005 -0.00002 0.00004 0.00005 0.00005 -0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00024 -0.00026 -0.00026 -0.00028 -0.00026 -0.00028 0.00000 -0.00001 0.00002 -0.00003 -0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00014 0.00013 0.00014 0.00014 0.00011 0.00010 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 2.55447 2.57609 2.57409 2.66681 2.72851 2.68597 2.72857 2.53770 2.72928 2.50704 2.52809 2.54675 2.50971 2.84062 2.08048 2.88141 2.88097 2.06779 2.06741 2.07630 2.06006 2.06035 2.07642 2.65902 2.61132 2.04742 2.85468 2.06278 2.06081 2.64385 2.63741 2.62424 2.04999 2.63261 2.04749 2.64137 2.63240 2.83170 2.04852 2.04574 2.05085 1.94127 1.93973 2.07524 2.03470 2.02123 1.94390 1.91355 1.90261 1.87956 1.89442 1.92987 1.90795 1.91943 1.91160 1.92312 1.91081 1.89082 1.92335 1.89903 1.84861 1.93537 1.95806 1.89660 1.91722 1.85012 1.90141 1.95871 1.93726 1.89638 2.10724 2.15819 2.01698 2.09979 2.04732 2.13607 2.14695 2.03994 2.09629 1.96467 1.80807 1.92405 1.92476 1.94008 1.89700 2.07980 2.11929 2.08363 2.10365 2.09179 2.08772 2.10209 2.09535 2.08568 2.10088 2.06925 2.11306 2.08741 2.09582 2.09990 2.08867 2.09273 2.10178 2.21043 2.02789 2.04486 1.85783 1.85900 1.97738 1.84268 1.95777 1.95991 1.07783 -3.12686 -1.01203 -0.99596 1.12949 -3.11756 -1.08400 3.10054 1.01072 1.00229 3.12216 -1.12318 -0.13733 3.00805 -1.29318 2.91093 0.88393 -3.13647 0.00113 0.00122 -3.13965 0.00364 -3.13847 -0.00354 3.13733 2.86809 -0.31767 -1.29739 1.80003 0.76979 -2.41598 0.91548 -1.18827 2.97065 3.02902 0.92527 -1.19899 -1.17808 3.00136 0.87709 -0.91881 -2.97229 1.18511 -3.03011 1.19960 -0.92620 1.17523 -0.87824 -3.00403 -0.04555 3.09992 3.13680 -0.00092 -3.10110 0.04102 -0.00160 3.14053 2.77096 -0.40374 -1.50254 1.60595 0.60267 -2.57202 3.10508 -0.04432 -0.00409 3.12968 -3.11174 0.04181 -0.00332 -3.13296 0.00753 3.13815 -3.12626 0.00435 0.00720 -3.13410 3.13690 -0.00440 -0.00361 -3.13420 3.13649 0.00590 -0.00372 3.13758 3.13941 -0.00248 -3.12662 1.05255 -1.01948 0.01346 -2.09055 2.12061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000801 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.867253e-09 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 1.3518 1.3632 1.3621 1.4112 1.4439 1.4213 1.4439 1.3429 1.4443 1.3267 1.3378 1.3477 1.3281 1.5032 1.1009 1.5248 1.5245 1.0942 1.094 1.0987 1.0901 1.0903 1.0988 1.4071 1.3819 1.0835 1.5106 1.0916 1.0905 1.3991 1.3957 1.3887 1.0848 1.3931 1.0835 1.3978 1.393 1.4985 1.084 1.0826 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 20 111.226 111.1385 118.9021 116.5805 115.8085 111.3776 109.6384 109.0116 107.6915 108.5428 110.5719 109.3188 109.9767 109.526 110.1872 109.481 108.3339 110.1989 108.8056 105.917 110.8903 112.1892 108.667 109.8488 106.0036 108.942 112.2258 110.9983 108.6546 120.7358 123.6553 115.5645 120.3096 117.3033 122.3867 123.0113 116.88 120.1088 112.5667 103.594 110.2382 110.2818 111.1594 108.6905 119.1643 121.4265 119.3825 120.5305 119.8513 119.6167 120.4414 120.0549 119.5002 120.3701 118.5605 121.0693 119.6006 120.0804 120.316 119.6729 119.904 120.4231 126.648 116.1894 117.1626 106.4465 106.5134 113.2951 105.5779 112.1712 112.2934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 61.7569 -179.1531 -57.9844 -57.0646 64.7154 -178.6236 -62.1089 177.6466 57.9099 57.4253 178.885 -64.3557 -7.8658 172.3497 -74.0956 166.7811 50.6429 -179.7067 0.0666 0.07 -179.8879 0.2077 -179.821 -0.2034 179.7542 164.3434 -18.1864 -74.3203 103.1499 44.1206 -138.4091 52.453 -68.0823 170.2049 173.5522 53.017 -68.6958 -67.4992 171.9656 50.2528 -52.643 -170.2977 67.9023 -173.6144 68.7309 -53.069 67.3368 -50.318 -172.1179 -2.6095 177.6108 179.7247 -0.055 -177.6794 2.3502 -0.0897 179.9399 158.7561 -23.14 -86.0977 92.0062 34.5244 -147.3717 177.9089 -2.5387 -0.2344 179.3181 -178.29 2.3944 -0.1901 -179.5057 0.4312 179.8031 -179.1223 0.2496 0.4117 -179.5711 179.731 -0.2517 -0.2067 -179.5772 179.7078 0.3373 -0.2126 179.7701 179.8751 -0.1423 -179.1442 60.3038 -58.4139 0.7697 -119.7823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.701643 4.232868 4.128027 5.328944 5.288640 6.506989 6.461450 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:4.5954,-1.894,-1.453;5.7877,-1.248,.247;5.4169,.1188,-1.3978;-4.617,-.3525,-.4022;-2.5502,-1.4136,-.1256;-1.1133,.7858,1.5031;-.7924,2.4723,-.0507;-2.2854,2.6966,-1.8933;-3.3432,-.2801,.2009;-4.5583,-2.7792,-.207;-5.3512,-1.5052,.0637;-3.1533,-2.63,.3657;-2.6193,.9414,-.2925;-1.4832,1.4255,.3819;-2.9712,1.6296,-1.438;.1372,1.1439,2.1309;1.3361,.6239,1.3733;2.5814,1.2314,1.5675;1.2354,-.4724,.5154;3.5972,-.3469,.0586;3.7105,.749,.9188;2.3617,-.9569,-.1459;-1.2303,3.0567,-1.1716;4.8293,-.8441,-.6343;-3.4658,-.2418,1.2944;-5.0625,-3.6371,.2481;-4.4964,-2.949,-1.286;-5.5498,-1.3882,1.138;-6.3014,-1.4904,-.4704;-2.493,-3.4399,.0545;-3.1771,-2.5982,1.4638;.0759,.6712,3.1129;.1954,2.2245,2.2663;-3.8338,1.3189,-2.0154;2.6664,2.0908,2.224;.275,-.9462,.3508;4.6711,1.2273,1.072;2.2723,-1.8035,-.8148;-.6594,3.9111,-1.5208; 0.4104901 0.1104537 0.0999185 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= 634 634 634 634 634 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= 1.10D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.94D-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= 638 638 638 638 638 MxSgAt= 39 MxSgA2= 39. 1 -1.87467131e+00 -9.56281510e-01 2.20265281e+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 0.001182882 0.012765441 -0.008722841 -0.013735068 0.003961401 0.010521536 -0.006560850 -0.011762270 -0.010384624 0.006805597 -0.006631204 -0.009558757 -0.012129278 0.002579715 -0.002367741 0.007430483 0.008454703 0.007341510 -0.008848830 -0.005745293 0.005050037 0.003002600 -0.005970845 -0.011071297 -0.003172919 -0.011141162 0.006061294 0.001608962 0.004146032 -0.001465646 0.009759555 0.007226184 0.002059938 0.002184111 0.011156348 0.004826356 0.000861089 -0.000088800 0.000363968 0.005807886 0.001789490 -0.002632812 0.008174312 0.006152863 -0.002402525 -0.008045720 -0.003623266 0.008100815 0.000189503 -0.000224300 0.001537525 -0.000805666 -0.003868848 0.002721157 0.003873953 0.003213085 -0.000725272 0.001007898 -0.000541022 0.000357569 -0.004462248 -0.003544673 0.001010600 0.001244062 0.005040092 -0.002707562 -0.007683056 -0.007351580 -0.002969386 0.014166675 -0.002890469 0.006166569 -0.000845049 0.000782773 -0.000591662 0.000963220 0.001067594 0.000956957 -0.000978209 -0.001120044 -0.001098759 -0.000583231 -0.001397768 0.001266499 0.000132054 -0.000800440 -0.000938566 -0.001120833 -0.000152966 -0.000585252 -0.000364886 -0.001752316 0.000911528 0.000850751 0.001264746 0.000323070 0.000900920 -0.000289839 -0.001114305 0.001034282 0.001311845 0.000949500 0.000233302 -0.001015438 0.000512940 0.001779693 -0.000815351 0.000574238 -0.001436803 0.000403216 -0.000980045 -0.001861088 0.000657805 -0.001173507 -0.000560058 -0.001245442 -0.000123047 0.014166675 0.005062840 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1253.84463929764 -1253.84464106039 -0.000001762749 -1253.84464106283 -0.000000002436 -1253.84464108399 -0.000000021158 -1253.84464108468 -0.000000000693 -1253.84464108470 -0.000000000017 -1253.84464108491 -0.000000000214 -1253.84464108477 0.000000000140 -1253.84464108 8 1.249165429852e+03 -7.087522434323e+03 2.510800684217e+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) PT44969.400S 2024-08-23T12:32:06.000 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 -0.160764 -0.084746 -0.092527 -0.182933 -0.108798 -0.011397 -0.109598 -0.206588 -0.733761 -0.243300 -0.229505 -0.156011 0.356053 -0.002205 -0.228932 -0.310503 0.978088 -0.576285 -0.212216 -1.265229 0.216517 -0.377937 0.052222 1.050190 0.180490 0.175288 0.174691 0.165612 0.180929 0.184470 0.163881 0.215263 0.185469 0.172778 0.158344 0.185438 0.169769 0.160290 0.167455 -0.00000 -24.72193 -24.71682 -24.71666 -19.17878 -19.14133 -19.13957 -14.32701 -14.32206 -10.43558 -10.29247 -10.28487 -10.24884 -10.23849 -10.22684 -10.21995 -10.21860 -10.20652 -10.20086 -10.20084 -10.19388 -10.19348 -10.18711 -10.18470 -10.16877 -1.32286 -1.23753 -1.23169 -1.10439 -1.08546 -1.01549 -0.99474 -0.89833 -0.88417 -0.83304 -0.80904 -0.78336 -0.76548 -0.74431 -0.70276 -0.70184 -0.68303 -0.65212 -0.64548 -0.63456 -0.61907 -0.60175 -0.59715 -0.58714 -0.57308 -0.55642 -0.55160 -0.52016 -0.51190 -0.50305 -0.48788 -0.48223 -0.48207 -0.47615 -0.46841 -0.46315 -0.46033 -0.45878 -0.45035 -0.44470 -0.44391 -0.44333 -0.42981 -0.42780 -0.42223 -0.42051 -0.41395 -0.40220 -0.38963 -0.38383 -0.36958 -0.36038 -0.35677 -0.35565 -0.35025 -0.33246 -0.31312 -0.31237 -0.28703 -0.27810 -0.27585 -0.27258 -0.27052 -0.26717 -0.04811 -0.03916 -0.03718 -0.02641 0.00489 0.01503 0.01743 0.01945 0.02725 0.02978 0.03513 0.04069 0.04302 0.04414 0.04671 0.05204 0.05525 0.05776 0.06337 0.06678 0.06954 0.07419 0.07990 0.08507 0.08636 0.09038 0.09315 0.09845 0.10211 0.10559 0.10656 0.10921 0.11204 0.11689 0.11733 0.12169 0.12488 0.12864 0.13123 0.13632 0.13829 0.14106 0.14488 0.14724 0.15141 0.15434 0.15808 0.16369 0.16499 0.16862 0.17209 0.17589 0.17762 0.18016 0.18267 0.18399 0.18799 0.19238 0.19446 0.19764 0.20050 0.20106 0.20515 0.20917 0.21095 0.21344 0.21488 0.21636 0.21782 0.22127 0.22546 0.22866 0.22932 0.23340 0.23555 0.23863 0.24112 0.24301 0.24586 0.24761 0.24906 0.25238 0.25431 0.26016 0.26586 0.26640 0.26847 0.27195 0.27677 0.27893 0.27943 0.28382 0.28489 0.28741 0.29087 0.29524 0.29865 0.30166 0.30438 0.31204 0.31296 0.31609 0.31963 0.32077 0.32783 0.33140 0.33949 0.34052 0.34288 0.34836 0.35219 0.35624 0.35839 0.35897 0.36625 0.37347 0.37693 0.38152 0.38724 0.39029 0.39388 0.40033 0.41032 0.41263 0.41821 0.42120 0.42543 0.42695 0.43346 0.43620 0.44292 0.45099 0.45903 0.46315 0.47054 0.47908 0.48210 0.49730 0.49985 0.51097 0.51872 0.52188 0.53148 0.53533 0.55006 0.55141 0.55507 0.55806 0.56677 0.56947 0.57739 0.58157 0.58646 0.59355 0.59678 0.59967 0.61405 0.61558 0.62292 0.62720 0.63343 0.64095 0.64983 0.65540 0.65944 0.66354 0.67860 0.68207 0.68536 0.68827 0.69257 0.69848 0.69985 0.70396 0.70579 0.70973 0.71259 0.71733 0.72962 0.73196 0.74309 0.74576 0.74685 0.75241 0.75864 0.76205 0.76340 0.76772 0.78317 0.79373 0.79594 0.80854 0.81801 0.83185 0.84535 0.85540 0.86819 0.87200 0.87833 0.88857 0.89533 0.91025 0.91219 0.92234 0.92544 0.93520 0.93978 0.95141 0.95864 0.96979 0.98309 0.99615 1.00040 1.00264 1.00866 1.01520 1.02634 1.03205 1.03805 1.04825 1.05296 1.06376 1.07358 1.07851 1.09353 1.09725 1.10126 1.10699 1.11744 1.12834 1.13506 1.14287 1.15954 1.16284 1.17458 1.18138 1.19856 1.22024 1.23833 1.25382 1.26137 1.27554 1.29851 1.31176 1.32153 1.33369 1.34004 1.34675 1.36851 1.37166 1.38532 1.38646 1.39036 1.40160 1.41136 1.41655 1.42411 1.42911 1.43501 1.44763 1.45801 1.47186 1.47847 1.48589 1.49785 1.50213 1.51082 1.51585 1.51802 1.52185 1.52841 1.53423 1.54606 1.55297 1.56816 1.57016 1.57530 1.57719 1.58344 1.59665 1.60110 1.60761 1.61819 1.62562 1.63098 1.63766 1.64610 1.65277 1.65464 1.66447 1.66891 1.68060 1.68542 1.69935 1.71313 1.71827 1.72300 1.73205 1.74357 1.74970 1.75373 1.75927 1.76780 1.78422 1.79462 1.80027 1.80878 1.81138 1.81452 1.82274 1.82994 1.86312 1.86860 1.87792 1.88409 1.89216 1.89650 1.91468 1.92007 1.92523 1.93078 1.94168 1.94767 1.95476 1.96762 1.98814 1.99278 2.00137 2.00514 2.02303 2.02428 2.05085 2.06169 2.06998 2.08311 2.08992 2.11241 2.12209 2.14189 2.14719 2.15541 2.16635 2.17786 2.18370 2.19198 2.21815 2.24695 2.25537 2.27598 2.28104 2.28692 2.29212 2.30427 2.30892 2.33085 2.34658 2.35915 2.38436 2.40208 2.40823 2.42392 2.43277 2.44669 2.46905 2.49173 2.50556 2.52551 2.53103 2.55864 2.58635 2.58960 2.59759 2.62607 2.62731 2.63962 2.66619 2.67495 2.68035 2.68658 2.71296 2.72240 2.72656 2.73673 2.74808 2.74837 2.75541 2.76656 2.77699 2.78232 2.79314 2.79473 2.80597 2.81126 2.82357 2.83254 2.84164 2.85412 2.86263 2.86308 2.86509 2.88295 2.89118 2.90593 2.91073 2.91323 2.94214 2.94432 2.94917 2.95184 2.95827 2.97877 2.99392 2.99779 2.99947 3.02054 3.03709 3.05019 3.07651 3.09040 3.10110 3.12183 3.14510 3.18286 3.19097 3.21884 3.23407 3.25636 3.26093 3.30543 3.32180 3.35802 3.36290 3.38624 3.40879 3.42039 3.44583 3.45574 3.50781 3.52141 3.59499 3.61653 3.64884 3.68436 3.69755 3.70726 3.74128 3.74508 3.75250 3.76341 3.76521 3.77898 3.78058 3.79603 3.80935 3.83379 3.88067 3.89728 3.92180 3.92711 3.94931 3.96554 3.96961 3.98671 4.00673 4.02141 4.06187 4.07656 4.10779 4.13374 4.15102 4.16815 4.18277 4.18759 4.20548 4.23526 4.30812 4.32576 4.35355 4.42288 4.54597 4.71010 4.84988 4.88643 4.92746 4.93795 5.09989 5.12017 5.14451 5.27328 5.37633 5.44371 5.46682 5.59554 5.75226 5.83520 6.29311 6.34252 6.35467 6.37246 6.38302 6.42571 6.48449 6.69517 6.75117 23.49477 23.64142 23.70374 23.78804 23.87108 23.87462 23.88168 23.92503 23.93953 23.95043 23.95646 23.97070 24.05922 24.09376 24.10017 24.18194 35.63191 35.67450 49.94735 49.95179 49.97400 66.73849 66.76944 66.82641 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 -0.160103 -0.096755 -0.098901 -0.181166 -0.118446 -0.014194 -0.114543 -0.200927 -0.905897 -0.249425 -0.227871 -0.141028 0.450433 0.031862 -0.218249 -0.332271 0.783887 -0.553221 -0.268613 -1.251582 0.317170 -0.292701 0.053000 1.088204 0.186327 0.177088 0.177195 0.168266 0.182837 0.185879 0.166735 0.221373 0.195764 0.176612 0.163037 0.189424 0.174364 0.163371 0.173065 -0.00000 -1.76094641e+00 -1.00304881e+00 2.28391616e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4759 -2.5495 5.8051 7.7610 -144.3319 -132.1128 -137.6038 27.0542 -2.1797 7.6943 -6.3158 5.9034 0.4124 27.0542 -2.1797 7.6943 -161.9672 -60.7882 24.3277 -0.1064 -49.9696 57.8687 23.4963 -12.5068 19.6168 0.9596 -9848.4150 -2244.6207 -1062.3437 562.9218 -21.6967 146.1211 60.8950 -107.3312 101.4694 -1913.5757 -1829.5185 -594.9240 58.6589 -77.1089 60.5835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1253.8446411 3.535E-9 6.902E-6 -4.7190716,4.8645275,-0.1454559,19.8229267,2.3364243,-6.2648842 C01 [X(C16H15F3N2O3)] 1.8334714 0.9498657 2.2493221 -0.000002977 0.000008951 0.000003490 0.000000228 -0.000002660 0.000008061 -0.000002846 0.000001199 0.000007590 0.000004603 0.000013066 -0.000001288 0.000003461 0.000009772 -0.000000302 -0.000008305 -0.000001323 0.000013385 0.000001151 -0.000005865 -0.000010445 0.000003260 0.000009271 -0.000005799 -0.000003037 -0.000007628 0.000002326 -0.000000267 0.000010418 -0.000005416 -0.000007629 -0.000010404 -0.000005344 -0.000006075 -0.000008607 -0.000000657 -0.000010221 0.000001409 0.000003631 0.000017139 0.000004334 -0.000026916 -0.000007551 -0.000000933 -0.000005600 0.000019787 -0.000002532 -0.000006018 -0.000007895 0.000001115 -0.000004152 0.000002173 -0.000000638 0.000000328 -0.000001582 -0.000004493 0.000006192 0.000000413 0.000006211 0.000001678 0.000000840 -0.000006931 0.000008504 -0.000001900 -0.000002547 0.000004244 -0.000002819 0.000008067 0.000003364 0.000011012 -0.000022381 0.000025683 0.000002306 0.000003018 -0.000006813 -0.000002530 -0.000001680 0.000001569 -0.000004825 0.000001951 0.000002204 -0.000000755 0.000003710 -0.000005661 -0.000002109 0.000005633 -0.000005248 -0.000001076 0.000001486 0.000003333 0.000002575 -0.000000317 -0.000001405 0.000002175 -0.000005043 -0.000002518 0.000001521 -0.000003020 -0.000001935 -0.000003970 0.000004079 -0.000006863 0.000005887 -0.000004126 -0.000000258 -0.000000864 -0.000002338 0.000003331 0.000003028 -0.000002434 0.000002859 -0.000003519 -0.000001641 0.000007951 0.000001191 0.000003850 -0.000007083 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:-4.5394,1.9296,-1.2069;-5.6714,1.2336,.5144;-5.3516,-.0875,-1.1778;4.7086,.4011,-.5079;2.6486,1.4454,-.1338;1.275,-.8025,1.4832;.9078,-2.4487,-.1033;2.3386,-2.6176,-2.0004;3.4561,.3072,.1356;4.648,2.8215,-.2463;5.454,1.5443,-.0364;3.2637,2.6511,.3692;2.7202,-.9039,-.3656;1.6092,-1.4108,.3335;3.0357,-1.56,-1.5402;.0477,-1.1827,2.1429;-1.1779,-.648,1.4401;-2.4138,-1.2659,1.6598;-1.11,.471,.6088;-3.4854,.3474,.2286;-3.5658,-.7714,1.0625;-2.2596,.968,-.0011;1.3097,-3.0013,-1.2535;-4.7419,.8574,-.4091;3.6156,.2405,1.2229;5.1643,3.6693,.2143;4.5491,3.0195,-1.3177;5.6892,1.3997,1.0271;6.3857,1.5477,-.6024;2.5904,3.466,.102;3.3245,2.5902,1.4646;.1405,-.7359,3.1345;-.0022,-2.2667,2.2513;3.8771,-1.2304,-2.1377;-2.4736,-2.1428,2.2957;-.1573,.9532,.4248;-4.5191,-1.2578,1.2352;-2.1958,1.8324,-.6498;.7304,-3.8487,-1.6059; Gaussian 16 GINC-GRINYON ALCAMI Optimization Benzpyrimoxan CONF3 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:-4.5394,1.9296,-1.2069;-5.6714,1.2336,.5144;-5.3516,-.0875,-1.1778;4.7086,.4011,-.5079;2.6486,1.4454,-.1338;1.275,-.8025,1.4832;.9078,-2.4487,-.1033;2.3386,-2.6176,-2.0004;3.4561,.3072,.1356;4.648,2.8215,-.2463;5.454,1.5443,-.0364;3.2637,2.6511,.3692;2.7202,-.9039,-.3656;1.6092,-1.4108,.3335;3.0357,-1.56,-1.5402;.0477,-1.1827,2.1429;-1.1779,-.648,1.4401;-2.4138,-1.2659,1.6598;-1.11,.471,.6088;-3.4854,.3474,.2286;-3.5658,-.7714,1.0625;-2.2596,.968,-.0011;1.3097,-3.0013,-1.2535;-4.7419,.8574,-.4091;3.6156,.2405,1.2229;5.1643,3.6693,.2143;4.5491,3.0195,-1.3177;5.6892,1.3997,1.0271;6.3857,1.5477,-.6024;2.5904,3.466,.102;3.3245,2.5902,1.4646;.1405,-.7359,3.1345;-.0022,-2.2667,2.2513;3.8771,-1.2304,-2.1377;-2.4736,-2.1428,2.2957;-.1573,.9532,.4248;-4.5191,-1.2578,1.2352;-2.1958,1.8324,-.6498;.7304,-3.8487,-1.6059; Optimization Benzpyrimoxan CONF3 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 1.3518 1.3632 1.3621 1.4112 1.4439 1.4213 1.4439 1.3429 1.4443 1.3267 1.3378 1.3477 1.3281 1.5032 1.1009 1.5248 1.5245 1.0942 1.094 1.0987 1.0901 1.0903 1.0988 1.4071 1.3819 1.0835 1.5106 1.0916 1.0905 1.3991 1.3957 1.3887 1.0848 1.3931 1.0835 1.3978 1.393 1.4985 1.084 1.0826 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 20 111.226 111.1385 118.9021 116.5805 115.8085 111.3776 109.6384 109.0116 107.6915 108.5428 110.5719 109.3188 109.9767 109.526 110.1872 109.481 108.3339 110.1989 108.8056 105.917 110.8903 112.1892 108.667 109.8488 106.0036 108.942 112.2258 110.9983 108.6546 120.7358 123.6553 115.5645 120.3096 117.3033 122.3867 123.0113 116.88 120.1088 112.5667 103.594 110.2382 110.2818 111.1594 108.6905 119.1643 121.4265 119.3825 120.5305 119.8513 119.6167 120.4414 120.0549 119.5002 120.3701 118.5605 121.0693 119.6006 120.0804 120.316 119.6729 119.904 120.4231 126.648 116.1894 117.1626 106.4465 106.5134 113.2951 105.5779 112.1712 112.2934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 61.7569 -179.1531 -57.9844 -57.0646 64.7154 -178.6236 -62.1089 177.6466 57.9099 57.4253 178.885 -64.3557 -7.8658 172.3497 -74.0956 166.7811 50.6429 -179.7067 0.0666 0.07 -179.8879 0.2077 -179.821 -0.2034 179.7542 164.3434 -18.1864 -74.3203 103.1499 44.1206 -138.4091 52.453 -68.0823 170.2049 173.5522 53.017 -68.6958 -67.4992 171.9656 50.2528 -52.643 -170.2977 67.9023 -173.6144 68.7309 -53.069 67.3368 -50.318 -172.1179 -2.6095 177.6108 179.7247 -0.055 -177.6794 2.3502 -0.0897 179.9399 158.7561 -23.14 -86.0977 92.0062 34.5244 -147.3717 177.9089 -2.5387 -0.2344 179.3181 -178.29 2.3944 -0.1901 -179.5057 0.4312 179.8031 -179.1223 0.2496 0.4117 -179.5711 179.731 -0.2517 -0.2067 -179.5772 179.7078 0.3373 -0.2126 179.7701 179.8751 -0.1423 -179.1442 60.3038 -58.4139 0.7697 -119.7823 121.5 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00264 0.00287 0.00528 0.00931 0.01004 0.01346 0.01503 0.01578 0.01624 0.01748 0.01852 0.01919 0.02050 0.02098 0.02279 0.02535 0.02562 0.02829 0.02912 0.02953 0.03047 0.03253 0.03953 0.03966 0.04534 0.04771 0.05075 0.05651 0.06012 0.06256 0.06472 0.07104 0.07137 0.07592 0.08370 0.09623 0.09838 0.10054 0.10164 0.10948 0.11193 0.11622 0.11629 0.11864 0.12135 0.12348 0.12581 0.12877 0.13612 0.14327 0.14722 0.18344 0.19163 0.19186 0.19238 0.19795 0.19905 0.20209 0.20798 0.21026 0.21430 0.23089 0.23320 0.23969 0.24170 0.24395 0.24978 0.25544 0.26011 0.26142 0.26218 0.26353 0.29250 0.29679 0.30287 0.30433 0.30817 0.30958 0.31892 0.32345 0.32816 0.33017 0.33103 0.33506 0.33546 0.33681 0.34209 0.34356 0.34942 0.35229 0.35393 0.35530 0.35843 0.36104 0.36155 0.36564 0.38030 0.39415 0.41795 0.42236 0.43725 0.44887 0.46577 0.46871 0.49365 0.49889 0.50638 0.50725 0.53410 0.58778 Angle between quadratic step and forces= 74.30 degrees. 1 2 0.00021256 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.55445 2.57608 2.57409 2.66680 2.72855 2.68596 2.72860 2.53768 2.72933 2.50703 2.52810 2.54676 2.50970 2.84063 2.08049 2.88140 2.88097 2.06780 2.06742 2.07630 2.06006 2.06035 2.07642 2.65906 2.61132 2.04743 2.85467 2.06278 2.06081 2.64385 2.63742 2.62425 2.04999 2.63261 2.04749 2.64137 2.63241 2.83174 2.04853 2.04575 2.05085 1.94126 1.93973 2.07523 2.03471 2.02124 1.94391 1.91355 1.90261 1.87957 1.89443 1.92984 1.90797 1.91946 1.91159 1.92313 1.91080 1.89078 1.92333 1.89902 1.84860 1.93540 1.95807 1.89660 1.91722 1.85011 1.90140 1.95871 1.93729 1.89638 2.10724 2.15819 2.01698 2.09980 2.04733 2.13605 2.14695 2.03994 2.09629 1.96466 1.80806 1.92402 1.92478 1.94010 1.89701 2.07981 2.11929 2.08362 2.10365 2.09180 2.08770 2.10210 2.09535 2.08567 2.10086 2.06927 2.11306 2.08742 2.09580 2.09991 2.08869 2.09272 2.10178 2.21043 2.02789 2.04487 1.85784 1.85901 1.97737 1.84268 1.95776 1.95989 1.07786 -3.12681 -1.01202 -0.99597 1.12950 -3.11757 -1.08400 3.10052 1.01072 1.00226 3.12213 -1.12322 -0.13728 3.00807 -1.29321 2.91088 0.88388 -3.13647 0.00116 0.00122 -3.13964 0.00363 -3.13847 -0.00355 3.13730 2.86833 -0.31741 -1.29713 1.80031 0.77005 -2.41570 0.91548 -1.18826 2.97064 3.02906 0.92532 -1.19897 -1.17808 3.00137 0.87708 -0.91879 -2.97226 1.18512 -3.03014 1.19958 -0.92623 1.17525 -0.87821 -3.00402 -0.04554 3.09989 3.13679 -0.00096 -3.10109 0.04102 -0.00157 3.14054 2.77082 -0.40387 -1.50269 1.60581 0.60256 -2.57212 3.10510 -0.04431 -0.00409 3.12969 -3.11175 0.04179 -0.00332 -3.13297 0.00753 3.13816 -3.12627 0.00436 0.00718 -3.13411 3.13690 -0.00439 -0.00361 -3.13421 3.13649 0.00589 -0.00371 3.13758 3.13941 -0.00248 -3.12666 1.05250 -1.01951 0.01343 -2.09060 2.12058 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00000 0.00001 -0.00005 0.00001 -0.00003 0.00004 -0.00007 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00006 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00006 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00001 -0.00000 0.00000 0.00004 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00004 0.00005 0.00006 -0.00005 -0.00002 -0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00025 -0.00028 -0.00027 -0.00030 -0.00027 -0.00030 0.00002 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00005 -0.00003 -0.00005 -0.00003 0.00002 -0.00000 0.00002 -0.00004 -0.00005 -0.00004 -0.00003 -0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00020 0.00018 0.00022 0.00019 0.00016 0.00013 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00008 -0.00007 -0.00009 -0.00011 -0.00010 -0.00012 0.00005 -0.00001 -0.00000 0.00001 -0.00005 0.00001 -0.00003 0.00004 -0.00007 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00006 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00006 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00001 -0.00000 0.00000 0.00004 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00004 0.00005 0.00006 -0.00005 -0.00002 -0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00025 -0.00028 -0.00027 -0.00030 -0.00027 -0.00030 0.00002 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00005 -0.00003 -0.00005 -0.00003 0.00002 -0.00000 0.00002 -0.00004 -0.00005 -0.00004 -0.00003 -0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00020 0.00018 0.00022 0.00019 0.00016 0.00013 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00008 -0.00007 -0.00009 -0.00011 -0.00010 -0.00012 2.55450 2.57607 2.57409 2.66681 2.72850 2.68597 2.72856 2.53772 2.72926 2.50704 2.52808 2.54674 2.50971 2.84061 2.08048 2.88141 2.88097 2.06779 2.06740 2.07630 2.06006 2.06035 2.07642 2.65900 2.61133 2.04742 2.85469 2.06278 2.06081 2.64385 2.63740 2.62424 2.04999 2.63261 2.04748 2.64138 2.63239 2.83168 2.04852 2.04574 2.05085 1.94126 1.93973 2.07524 2.03470 2.02124 1.94389 1.91355 1.90260 1.87956 1.89442 1.92989 1.90794 1.91943 1.91160 1.92313 1.91080 1.89083 1.92335 1.89904 1.84862 1.93537 1.95806 1.89659 1.91722 1.85013 1.90141 1.95871 1.93726 1.89638 2.10725 2.15819 2.01697 2.09978 2.04732 2.13607 2.14696 2.03993 2.09630 1.96469 1.80808 1.92405 1.92474 1.94007 1.89699 2.07978 2.11930 2.08364 2.10365 2.09179 2.08773 2.10209 2.09535 2.08568 2.10088 2.06924 2.11307 2.08741 2.09583 2.09989 2.08867 2.09274 2.10177 2.21043 2.02790 2.04486 1.85782 1.85899 1.97737 1.84268 1.95777 1.95991 1.07784 -3.12685 -1.01202 -0.99597 1.12947 -3.11758 -1.08400 3.10053 1.01069 1.00230 3.12218 -1.12315 -0.13733 3.00805 -1.29321 2.91090 0.88390 -3.13646 0.00114 0.00122 -3.13964 0.00363 -3.13847 -0.00354 3.13731 2.86809 -0.31769 -1.29740 1.80001 0.76979 -2.41599 0.91550 -1.18826 2.97068 3.02904 0.92529 -1.19896 -1.17805 3.00138 0.87713 -0.91882 -2.97230 1.18509 -3.03012 1.19958 -0.92621 1.17521 -0.87827 -3.00406 -0.04557 3.09989 3.13678 -0.00093 -3.10108 0.04103 -0.00159 3.14053 2.77102 -0.40369 -1.50247 1.60601 0.60272 -2.57199 3.10508 -0.04433 -0.00409 3.12969 -3.11174 0.04180 -0.00333 -3.13298 0.00753 3.13814 -3.12626 0.00435 0.00721 -3.13410 3.13692 -0.00439 -0.00361 -3.13420 3.13647 0.00588 -0.00372 3.13758 3.13943 -0.00245 -3.12674 1.05243 -1.01961 0.01332 -2.09069 2.12046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001014 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.349913e-09 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 1.3518 1.3632 1.3621 1.4112 1.4439 1.4213 1.4439 1.3429 1.4443 1.3267 1.3378 1.3477 1.3281 1.5032 1.1009 1.5248 1.5245 1.0942 1.094 1.0987 1.0901 1.0903 1.0988 1.4071 1.3819 1.0835 1.5106 1.0916 1.0905 1.3991 1.3957 1.3887 1.0848 1.3931 1.0835 1.3978 1.393 1.4985 1.084 1.0826 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 20 111.226 111.1385 118.9021 116.5805 115.8085 111.3776 109.6384 109.0116 107.6915 108.5428 110.5719 109.3188 109.9767 109.526 110.1872 109.481 108.3339 110.1989 108.8056 105.917 110.8903 112.1892 108.667 109.8488 106.0036 108.942 112.2258 110.9983 108.6546 120.7358 123.6553 115.5645 120.3096 117.3033 122.3867 123.0113 116.88 120.1088 112.5667 103.594 110.2382 110.2818 111.1594 108.6905 119.1643 121.4265 119.3825 120.5305 119.8513 119.6167 120.4414 120.0549 119.5002 120.3701 118.5605 121.0693 119.6006 120.0804 120.316 119.6729 119.904 120.4231 126.648 116.1894 117.1626 106.4465 106.5134 113.2951 105.5779 112.1712 112.2934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 61.7569 -179.1531 -57.9844 -57.0646 64.7154 -178.6236 -62.1089 177.6466 57.9099 57.4253 178.885 -64.3557 -7.8658 172.3497 -74.0956 166.7811 50.6429 -179.7067 0.0666 0.07 -179.8879 0.2077 -179.821 -0.2034 179.7542 164.3434 -18.1864 -74.3203 103.1499 44.1206 -138.4091 52.453 -68.0823 170.2049 173.5522 53.017 -68.6958 -67.4992 171.9656 50.2528 -52.643 -170.2977 67.9023 -173.6144 68.7309 -53.069 67.3368 -50.318 -172.1179 -2.6095 177.6108 179.7247 -0.055 -177.6794 2.3502 -0.0897 179.9399 158.7561 -23.14 -86.0977 92.0062 34.5244 -147.3717 177.9089 -2.5387 -0.2344 179.3181 -178.29 2.3944 -0.1901 -179.5057 0.4312 179.8031 -179.1223 0.2496 0.4117 -179.5711 179.731 -0.2517 -0.2067 -179.5772 179.7078 0.3373 -0.2126 179.7701 179.8751 -0.1423 -179.1442 60.3038 -58.4139 0.7697 -119.7823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2073.7506673987 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 -0.0392863851 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.174624 0.000000 2.174725 2.170507 0.000000 9.399426 10.463351 10.094263 0.000000 7.283726 8.347874 8.212334 2.339668 0.000000 6.964801 7.303225 7.176607 4.147558 3.091025 0.000000 7.075284 7.564863 6.775682 4.767680 4.265594 2.315505 0.000000 8.283311 9.236668 8.137370 4.117944 4.482061 4.069520 2.382135 0.000000 8.268149 9.182217 8.913819 1.411212 1.421348 2.793666 3.761082 3.790254 0.000000 9.280439 10.468557 10.455726 2.435173 2.429810 5.244196 6.464064 6.163946 2.808569 0.000000 10.069121 11.143418 10.987602 1.443885 2.808912 5.028019 6.051156 5.557425 2.356217 1.524773 0.000000 7.993260 9.047988 9.171465 2.814083 1.443912 4.138019 5.637456 5.850633 2.363330 1.524544 2.487412 0.000000 7.838267 8.704175 8.153530 2.382646 2.361862 2.348786 2.395788 2.398952 1.503196 4.196349 3.684568 3.670607 0.000000 7.164908 7.748059 7.244814 3.687400 3.075127 1.342880 1.326664 2.726845 2.530139 5.242361 4.863333 4.386006 1.407112 0.000000 8.346836 9.372213 8.523226 2.776764 3.340736 3.579670 2.716958 1.347690 2.543907 4.844722 4.212677 4.629348 1.381853 2.359582 0.000000 6.476848 6.418650 6.432652 5.590917 4.342184 1.444297 2.718092 4.947128 4.226819 6.550128 6.435372 5.309068 3.675926 2.400857 4.757617 0.000000 4.995055 4.958719 4.958552 6.288545 4.636963 2.458158 3.158336 5.299295 4.907972 6.987314 7.139259 5.635460 4.303661 3.094248 5.240992 1.510625 0.000000 4.790393 4.262827 4.251042 7.629230 6.016250 3.721949 3.942153 6.148914 6.265224 8.379046 8.525055 7.017236 5.530905 4.238419 6.326321 2.509825 1.399067 0.000000 4.145527 4.625714 4.636307 5.925119 3.953155 2.841571 3.619860 5.314162 4.593441 6.277753 6.682398 4.892724 4.184523 3.318236 5.092090 2.535438 1.395665 2.412744 0.000000 2.382190 2.376038 2.376880 8.227176 6.242007 5.055506 5.218144 6.904979 6.942256 8.514648 9.023123 7.132799 6.358358 5.390476 7.020757 4.299902 2.789872 2.408268 2.408874 0.000000 3.659756 2.958712 2.945462 8.503285 6.705494 4.859146 4.917916 6.903037 7.164463 9.060262 9.376968 7.670436 6.447556 5.265051 7.139681 3.793936 2.420706 1.388695 2.789361 1.397753 0.000000 2.752437 3.460718 3.472604 7.009543 4.933136 4.222758 4.660175 6.164216 5.755423 7.156179 7.735248 5.785893 5.332527 4.553935 6.066270 3.813974 2.420511 2.787993 1.393119 1.393012 2.421368 0.000000 7.650326 8.354352 7.271050 4.866736 4.777021 3.510703 1.337815 1.328074 4.181268 6.787036 6.270538 6.196824 2.678982 2.266738 2.266828 4.054048 4.356805 5.036156 4.623842 6.033514 5.840092 5.483059 0.000000 1.351756 1.363202 1.362149 9.462000 7.418954 6.522231 6.553120 8.046210 8.234497 9.594535 10.225874 8.240905 7.667302 6.784729 8.222763 5.797885 4.288129 3.769498 3.791645 1.498490 2.490362 2.518030 7.226637 0.000000 8.675312 9.366798 9.288778 2.053255 2.056111 2.575653 4.040113 4.493241 1.100950 3.144185 2.581785 2.581417 2.152841 2.746502 3.348513 3.949878 4.879990 6.230026 4.770872 7.171100 7.254106 6.045320 4.686040 8.537694 0.000000 9.960263 11.110105 11.253196 3.377818 3.375686 6.060799 7.459717 7.239757 3.771922 1.094231 2.159233 2.161696 5.217633 6.201550 5.912215 7.310262 7.769456 9.158147 7.053388 9.265624 9.831212 7.902982 7.842743 10.316377 3.895151 0.000000 9.154292 10.535915 10.377747 2.745401 2.737081 5.759582 6.680967 6.093460 3.265503 1.094029 2.153355 2.152579 4.432273 5.567503 4.828304 7.063775 7.338608 8.701270 6.498586 8.607261 9.267601 7.231947 6.837315 9.582480 3.879325 1.774079 0.000000 10.483083 11.373363 11.356577 2.077215 3.254995 4.954059 6.240936 6.044107 2.641013 2.174147 1.098732 2.807467 4.007635 5.002602 4.732011 6.303941 7.177774 8.553550 6.875004 9.269204 9.506278 8.026644 6.614385 10.543459 2.383662 2.467200 3.069454 0.000000 10.948487 12.112832 11.864652 2.033850 3.767827 5.999402 6.799120 5.973623 3.265936 2.183771 1.090139 3.450878 4.416205 5.695959 4.664830 7.427125 8.136449 9.511316 7.668889 9.978522 10.352935 8.685610 6.847208 11.150724 3.565702 2.580645 2.459871 1.778300 0.000000 7.409983 8.568056 8.794372 3.775153 2.035110 4.675281 6.152794 6.441589 3.275442 2.184135 3.451449 1.090291 4.396797 4.979869 5.306208 5.678100 5.737222 7.061112 4.787438 6.830618 7.535049 5.456501 6.730809 7.799313 3.565302 2.584297 2.459954 3.837660 4.310490 0.000000 8.331549 9.147159 9.456629 3.255490 2.079007 3.963822 5.804286 6.332475 2.644956 2.175349 2.807455 1.098796 3.990503 4.497752 5.131924 5.043078 5.546058 6.916352 4.988811 7.275546 7.677166 5.996898 6.535529 8.460571 2.380034 2.472279 3.070000 2.683335 3.837988 1.778337 0.000000 6.917654 6.672448 7.012759 5.952081 4.661581 2.004656 3.742484 5.894087 4.590749 6.663530 6.594551 5.373366 4.351346 3.233940 5.560027 1.091578 2.148655 2.996606 3.065820 4.771278 4.246248 4.300688 5.074824 6.239655 4.084634 7.291891 7.304897 6.307948 7.627773 5.731850 4.897970 0.000000 7.082002 6.885425 6.717420 6.076283 5.147300 2.089246 2.530912 4.866156 4.802154 7.331539 7.037566 6.196166 4.014555 2.647094 4.909472 1.090532 2.158828 2.677165 3.379349 4.801889 4.043335 4.542353 3.813691 6.269204 4.520146 8.128765 7.835563 6.879855 7.968607 6.648650 5.939325 1.773061 0.000000 9.038227 10.211739 9.348634 2.451446 3.561627 4.479389 3.799992 2.076168 2.776590 4.537540 3.821121 4.661171 2.141372 3.359028 1.083451 5.743728 6.220430 7.348328 5.942177 7.892777 8.114777 6.859875 3.241915 9.035212 3.677712 5.585238 4.380162 4.496322 4.045767 5.359849 5.280073 6.481042 5.948667 0.000000 5.755014 4.979835 4.957006 8.118776 6.709228 4.063050 4.157266 6.468314 6.769744 9.045575 9.048773 7.720648 5.965962 4.588588 6.738327 2.702240 2.155247 1.084807 3.396590 3.390848 2.143422 3.872746 5.258030 4.632726 6.626380 9.820819 9.435263 8.988269 10.025279 7.868573 7.530618 3.084818 2.474924 7.798681 0.000000 4.776839 5.521940 5.534598 4.985113 2.902963 2.500908 3.603688 4.986186 3.682089 5.199220 5.661225 3.819546 3.514818 2.952517 4.513585 2.748869 2.153255 3.397264 1.083484 3.388473 3.872824 2.145059 4.539497 4.660801 3.921737 5.978320 5.427368 5.894375 6.649816 3.737406 3.985521 3.206952 3.705164 5.254651 4.295421 0.000000 4.015490 2.838030 2.808065 9.536214 7.781798 5.817217 5.714993 7.703627 8.201315 10.142514 10.437028 8.752153 7.422596 6.196130 8.054058 4.656729 3.402523 2.147709 3.873385 2.158356 1.084033 3.404099 6.573258 2.688395 8.271501 10.912601 10.346249 10.550529 11.408875 8.610633 8.739679 5.058729 4.738424 9.048414 2.468144 4.956840 0.000000 2.410845 3.714002 3.731445 7.052566 4.887120 4.851686 5.315879 6.495149 5.906521 6.926697 7.679811 5.613781 5.633401 5.095355 6.298334 4.682237 3.399437 3.870543 2.148600 2.153995 3.404193 1.082563 6.001417 2.737008 6.309805 7.634884 6.881096 8.072927 8.586387 5.112925 5.959812 5.135676 5.480033 6.962377 4.955276 2.466373 4.301156 0.000000 7.830560 8.444367 7.163753 5.923906 5.820146 4.372375 2.061332 2.063381 5.266278 7.854130 7.338971 7.250183 3.764205 3.236808 3.249096 4.650449 4.812893 5.217357 5.191468 6.224544 5.920045 5.892006 1.085263 7.316076 5.748710 8.915805 7.863738 7.685562 7.881088 7.738285 7.590594 5.701643 4.232868 4.128027 5.328944 5.288640 6.506989 6.461450 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:4.5954,-1.894,-1.453;5.7877,-1.248,.247;5.4169,.1188,-1.3978;-4.617,-.3525,-.4022;-2.5502,-1.4136,-.1256;-1.1133,.7858,1.5031;-.7924,2.4723,-.0507;-2.2854,2.6966,-1.8933;-3.3432,-.2801,.2009;-4.5583,-2.7792,-.207;-5.3512,-1.5052,.0637;-3.1533,-2.63,.3657;-2.6193,.9414,-.2925;-1.4832,1.4255,.3819;-2.9712,1.6296,-1.438;.1372,1.1439,2.1309;1.3361,.6239,1.3733;2.5814,1.2314,1.5675;1.2354,-.4724,.5154;3.5972,-.3469,.0586;3.7105,.749,.9188;2.3617,-.9569,-.1459;-1.2303,3.0567,-1.1716;4.8293,-.8441,-.6343;-3.4658,-.2418,1.2944;-5.0625,-3.6371,.2481;-4.4964,-2.949,-1.286;-5.5498,-1.3882,1.138;-6.3014,-1.4904,-.4704;-2.493,-3.4399,.0545;-3.1771,-2.5982,1.4638;.0759,.6712,3.1129;.1954,2.2245,2.2663;-3.8338,1.3189,-2.0154;2.6664,2.0908,2.224;.275,-.9462,.3508;4.6711,1.2273,1.072;2.2723,-1.8035,-.8148;-.6594,3.9111,-1.5208; 0.4104901 0.1104537 0.0999185 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= 1.10D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.94D-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= 638 638 638 638 638 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84464108476 -1253.84464108471 0.000000000050 -1253.84464108 2 1.249165430093e+03 -7.087522432094e+03 2.510800681746e+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= 2.11D+02 4.48D+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= 4.17D+01 1.04D+00. 117 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 4.04D-01 5.39D-02. 117 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 1.97D-03 5.20D-03. 117 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 4.32D-06 1.20D-04. 112 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 6.94D-09 4.73D-06. 52 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 1.03D-11 3.34D-07. 3 vectors produced by pass 7 Test12= 4.65D-14 1.00D-09 XBig12= 1.90D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 752 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.115 19.677 270.741 9.738 1.889 252.651 328.481 24.360 300.396 10.318 3.710 295.023 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32256.100S 2024-08-23T13:40:54.000 -24.72193 -24.71682 -24.71666 -19.17878 -19.14133 -19.13957 -14.32701 -14.32206 -10.43558 -10.29247 -10.28487 -10.24884 -10.23849 -10.22684 -10.21995 -10.21860 -10.20652 -10.20086 -10.20084 -10.19388 -10.19348 -10.18711 -10.18470 -10.16877 -1.32286 -1.23753 -1.23169 -1.10439 -1.08546 -1.01549 -0.99474 -0.89833 -0.88417 -0.83304 -0.80904 -0.78336 -0.76548 -0.74431 -0.70276 -0.70184 -0.68303 -0.65212 -0.64548 -0.63456 -0.61907 -0.60175 -0.59715 -0.58714 -0.57308 -0.55642 -0.55160 -0.52016 -0.51190 -0.50305 -0.48788 -0.48223 -0.48207 -0.47615 -0.46841 -0.46315 -0.46033 -0.45878 -0.45035 -0.44470 -0.44391 -0.44333 -0.42981 -0.42780 -0.42223 -0.42051 -0.41395 -0.40220 -0.38963 -0.38383 -0.36958 -0.36038 -0.35677 -0.35565 -0.35025 -0.33246 -0.31312 -0.31237 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2.53103 2.55864 2.58635 2.58960 2.59759 2.62607 2.62731 2.63962 2.66619 2.67495 2.68035 2.68658 2.71296 2.72240 2.72656 2.73673 2.74808 2.74837 2.75541 2.76656 2.77699 2.78232 2.79314 2.79473 2.80597 2.81126 2.82357 2.83254 2.84164 2.85412 2.86263 2.86308 2.86509 2.88295 2.89118 2.90593 2.91073 2.91323 2.94214 2.94432 2.94917 2.95184 2.95827 2.97877 2.99392 2.99779 2.99947 3.02054 3.03709 3.05019 3.07651 3.09040 3.10110 3.12183 3.14510 3.18286 3.19097 3.21884 3.23407 3.25636 3.26093 3.30543 3.32180 3.35802 3.36290 3.38624 3.40879 3.42039 3.44583 3.45574 3.50781 3.52141 3.59499 3.61653 3.64884 3.68436 3.69755 3.70726 3.74128 3.74508 3.75250 3.76341 3.76521 3.77898 3.78058 3.79603 3.80935 3.83379 3.88067 3.89728 3.92180 3.92711 3.94931 3.96554 3.96961 3.98671 4.00673 4.02141 4.06187 4.07656 4.10779 4.13374 4.15102 4.16815 4.18277 4.18759 4.20548 4.23526 4.30812 4.32576 4.35355 4.42288 4.54597 4.71010 4.84988 4.88643 4.92746 4.93795 5.09989 5.12017 5.14451 5.27328 5.37633 5.44371 5.46682 5.59554 5.75226 5.83520 6.29311 6.34252 6.35467 6.37246 6.38302 6.42571 6.48449 6.69517 6.75117 23.49477 23.64142 23.70374 23.78804 23.87108 23.87462 23.88168 23.92503 23.93953 23.95043 23.95646 23.97070 24.05922 24.09376 24.10017 24.18194 35.63191 35.67450 49.94735 49.95179 49.97400 66.73849 66.76944 66.82641 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 -0.160103 -0.096755 -0.098901 -0.181166 -0.118446 -0.014194 -0.114543 -0.200927 -0.905897 -0.249425 -0.227871 -0.141028 0.450433 0.031862 -0.218249 -0.332271 0.783887 -0.553221 -0.268613 -1.251582 0.317170 -0.292701 0.053000 1.088204 0.186327 0.177088 0.177195 0.168266 0.182837 0.185879 0.166735 0.221373 0.195764 0.176612 0.163037 0.189425 0.174364 0.163371 0.173065 -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 -0.160103 -0.096755 -0.098901 -0.181166 -0.118446 -0.014194 -0.114543 -0.200927 -0.719570 0.104858 0.123232 0.211586 0.450433 0.031862 -0.041636 0.084866 0.783887 -0.390184 -0.079189 -1.251582 0.491534 -0.129330 0.226065 1.088204 0.00000 -1.76094648e+00 -1.00304874e+00 2.28391579e+00 3.07114623e+02 1.96766982e+01 2.70741373e+02 9.73751428e+00 1.88897334e+00 2.52650998e+02 -4.2916 -0.0005 0.0002 0.0005 6.5094 8.5481 17.1827 21.8360 25.0645 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 17.1312 21.5855 24.0091 38.6152 43.7544 76.5694 86.2793 95.5112 129.3241 168.2697 185.7141 210.6925 237.7515 262.5097 271.8148 302.7652 310.0491 338.6027 353.0554 372.5277 400.0593 412.8265 431.8922 459.9016 488.5237 496.4642 520.8575 551.1399 568.1866 588.5169 592.9805 618.5217 644.5207 649.1180 670.4572 691.8009 727.5724 747.3103 804.5590 820.0271 832.8178 844.8904 861.2064 869.3763 890.8218 909.6441 924.6214 948.5985 971.8814 974.9511 985.8905 1002.7815 1011.0850 1013.6245 1018.1695 1030.1168 1032.0347 1042.2120 1052.2488 1066.7437 1087.6393 1098.2120 1156.2890 1161.6366 1164.8848 1202.8978 1213.7856 1227.7621 1236.9467 1258.8580 1262.9691 1276.8692 1305.3416 1309.4573 1318.9474 1333.9262 1343.0674 1350.3568 1368.3219 1373.1516 1395.0448 1400.7627 1408.1031 1421.5116 1438.7548 1448.1007 1459.2091 1462.6562 1486.9976 1493.4537 1501.8533 1548.4394 1605.2579 1619.0816 1624.9418 1655.3157 2971.7356 2998.4851 3001.7834 3039.1103 3070.0018 3085.2481 3107.3990 3110.1155 3117.6375 3171.6849 3174.2901 3187.7542 3190.5352 3196.5725 3206.6606 6.4484 7.3708 13.7984 4.0432 4.6501 6.8847 4.4721 5.4045 7.4039 7.9398 5.6441 6.2803 5.4233 4.4905 3.4083 3.1755 6.5459 4.6126 2.2627 4.7284 6.9125 3.0058 5.5449 5.1717 5.3372 5.0270 2.6584 8.2359 11.3284 4.9713 3.5797 5.2669 6.3807 3.7852 5.9920 5.3447 3.8986 6.9268 6.3007 3.5004 4.4822 1.8016 1.2733 3.2828 4.4964 1.4889 3.0961 2.5399 1.8715 1.3559 3.4419 1.3882 2.9351 1.9307 4.5430 3.4859 2.6224 9.6651 2.3224 3.7028 6.9258 5.5467 3.1802 1.4535 2.1815 3.1033 1.4750 1.8856 1.2654 1.4337 2.5508 1.6911 1.1863 4.0804 2.4367 2.3376 2.6179 1.3984 1.2340 1.3139 1.5898 1.2542 1.3078 1.8417 2.3398 2.1861 1.1068 1.3803 1.5743 1.0997 1.1106 2.4412 7.3308 6.4089 5.8447 5.6427 1.0822 1.0697 1.0705 1.0601 1.0585 1.1033 1.0960 1.0978 1.1080 1.0894 1.0920 1.0900 1.0950 1.0929 1.0944 0.0011 0.0020 0.0047 0.0036 0.0052 0.0238 0.0196 0.0290 0.0730 0.1325 0.1147 0.1643 0.1806 0.1823 0.1484 0.1715 0.3708 0.3116 0.1662 0.3866 0.6518 0.3018 0.6094 0.6445 0.7505 0.7300 0.4249 1.4740 2.1548 1.0145 0.7416 1.1872 1.5617 0.9397 1.5869 1.5071 1.2159 2.2792 2.4030 1.3868 1.8316 0.7577 0.5564 1.4619 2.1023 0.7259 1.5595 1.3466 1.0415 0.7593 1.9711 0.8225 1.7679 1.1687 2.7748 2.1794 1.6456 6.1854 1.5150 2.4826 4.8271 3.9415 2.5051 1.1556 1.7441 2.6456 1.2803 1.6747 1.1407 1.3387 2.3973 1.6245 1.1910 4.1223 2.4975 2.4506 2.7823 1.5024 1.3612 1.4596 1.8229 1.4499 1.5278 2.1927 2.8537 2.7010 1.3885 1.7398 2.0510 1.4451 1.4760 3.4486 11.1299 9.8986 9.0926 9.1096 5.6311 5.6667 5.6831 5.7687 5.8776 6.1878 6.2353 6.2566 6.3453 6.4568 6.4829 6.5261 6.5674 6.5794 6.6300 0.5669 0.3414 0.1412 0.9908 0.5800 2.1797 0.8592 0.8626 4.3075 2.7403 0.0649 1.0958 0.8325 2.8407 6.5787 8.7082 4.5775 7.6529 8.7259 7.3205 8.0981 1.5713 24.4016 9.3006 5.5601 7.6218 0.4904 5.5349 0.5241 11.7845 12.6546 8.9609 3.0972 3.4352 11.6468 3.8762 8.6509 3.6490 16.0381 15.7615 31.5628 102.4837 19.9968 14.1533 62.5809 23.5384 61.7737 35.2671 21.0612 9.8978 131.8825 3.9601 39.7515 6.4929 362.0551 60.7317 48.4995 413.4371 3.5880 196.8206 316.0214 409.8965 78.3533 3.8294 26.4113 38.0137 16.8114 3.3488 7.1156 46.4399 11.7151 70.9439 52.9735 510.5286 136.8228 66.5221 51.3210 7.8698 3.0276 2.6569 137.7775 4.5013 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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 -1253.8446411 2.259E-9 6.903E-6 0.296994 0.3170201 -1253.5276209 -1253.5266768 -1253.6001242 -4.7190693,4.8645258,-0.1454565,19.8229251,2.3364236,-6.2648837 C01 [X(C16H15F3N2O3)] 1.8334714 0.9498657 2.2493218 -0.5195205 0.033576 -0.0475032 0.0252823 -0.9151512 0.4268745 -0.046824 0.4386738 -0.696712 -1.137637 0.3159141 0.2562773 0.2663934 -0.4745836 -0.1224212 0.3282776 -0.1391834 -0.7031721 -0.8690084 -0.1611511 -0.3830293 -0.2533667 -0.7025567 -0.3049977 -0.3781465 -0.2589794 -0.7068861 -1.4048165 -0.3583247 0.0227427 -0.4463837 -1.1503263 -0.0806723 0.1343575 -0.0829462 -0.6676483 -0.9735077 -0.0806455 -0.0316286 -0.0938762 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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:-4.5394,1.9296,-1.2069;-5.6714,1.2336,.5144;-5.3516,-.0875,-1.1778;4.7086,.4011,-.5079;2.6486,1.4454,-.1338;1.275,-.8025,1.4832;.9078,-2.4487,-.1033;2.3386,-2.6176,-2.0004;3.4561,.3072,.1356;4.648,2.8215,-.2463;5.454,1.5443,-.0364;3.2637,2.6511,.3692;2.7202,-.9039,-.3656;1.6092,-1.4108,.3335;3.0357,-1.56,-1.5402;.0477,-1.1827,2.1429;-1.1779,-.648,1.4401;-2.4138,-1.2659,1.6598;-1.11,.471,.6088;-3.4854,.3474,.2286;-3.5658,-.7714,1.0625;-2.2596,.968,-.0011;1.3097,-3.0013,-1.2535;-4.7419,.8574,-.4091;3.6156,.2405,1.2229;5.1643,3.6693,.2143;4.5491,3.0195,-1.3177;5.6892,1.3997,1.0271;6.3857,1.5477,-.6024;2.5904,3.466,.102;3.3245,2.5902,1.4646;.1405,-.7359,3.1345;-.0022,-2.2667,2.2513;3.8771,-1.2304,-2.1377;-2.4736,-2.1428,2.2957;-.1573,.9532,.4248;-4.5191,-1.2578,1.2352;-2.1958,1.8324,-.6498;.7304,-3.8487,-1.6059; 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:-4.5394,1.9296,-1.2069;-5.6714,1.2336,.5144;-5.3516,-.0875,-1.1778;4.7086,.4011,-.5079;2.6486,1.4454,-.1338;1.275,-.8025,1.4832;.9078,-2.4487,-.1033;2.3386,-2.6176,-2.0004;3.4561,.3072,.1356;4.648,2.8215,-.2463;5.454,1.5443,-.0364;3.2637,2.6511,.3692;2.7202,-.9039,-.3656;1.6092,-1.4108,.3335;3.0357,-1.56,-1.5402;.0477,-1.1827,2.1429;-1.1779,-.648,1.4401;-2.4138,-1.2659,1.6598;-1.11,.471,.6088;-3.4854,.3474,.2286;-3.5658,-.7714,1.0625;-2.2596,.968,-.0011;1.3097,-3.0013,-1.2535;-4.7419,.8574,-.4091;3.6156,.2405,1.2229;5.1643,3.6693,.2143;4.5491,3.0195,-1.3177;5.6892,1.3997,1.0271;6.3857,1.5477,-.6024;2.5904,3.466,.102;3.3245,2.5902,1.4646;.1405,-.7359,3.1345;-.0022,-2.2667,2.2513;3.8771,-1.2304,-2.1377;-2.4736,-2.1428,2.2957;-.1573,.9532,.4248;-4.5191,-1.2578,1.2352;-2.1958,1.8324,-.6498;.7304,-3.8487,-1.6059; 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 CONF3 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 2073.7506673987 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 -0.0392863851 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.174624 0.000000 2.174725 2.170507 0.000000 9.399426 10.463351 10.094263 0.000000 7.283726 8.347874 8.212334 2.339668 0.000000 6.964801 7.303225 7.176607 4.147558 3.091025 0.000000 7.075284 7.564863 6.775682 4.767680 4.265594 2.315505 0.000000 8.283311 9.236668 8.137370 4.117944 4.482061 4.069520 2.382135 0.000000 8.268149 9.182217 8.913819 1.411212 1.421348 2.793666 3.761082 3.790254 0.000000 9.280439 10.468557 10.455726 2.435173 2.429810 5.244196 6.464064 6.163946 2.808569 0.000000 10.069121 11.143418 10.987602 1.443885 2.808912 5.028019 6.051156 5.557425 2.356217 1.524773 0.000000 7.993260 9.047988 9.171465 2.814083 1.443912 4.138019 5.637456 5.850633 2.363330 1.524544 2.487412 0.000000 7.838267 8.704175 8.153530 2.382646 2.361862 2.348786 2.395788 2.398952 1.503196 4.196349 3.684568 3.670607 0.000000 7.164908 7.748059 7.244814 3.687400 3.075127 1.342880 1.326664 2.726845 2.530139 5.242361 4.863333 4.386006 1.407112 0.000000 8.346836 9.372213 8.523226 2.776764 3.340736 3.579670 2.716958 1.347690 2.543907 4.844722 4.212677 4.629348 1.381853 2.359582 0.000000 6.476848 6.418650 6.432652 5.590917 4.342184 1.444297 2.718092 4.947128 4.226819 6.550128 6.435372 5.309068 3.675926 2.400857 4.757617 0.000000 4.995055 4.958719 4.958552 6.288545 4.636963 2.458158 3.158336 5.299295 4.907972 6.987314 7.139259 5.635460 4.303661 3.094248 5.240992 1.510625 0.000000 4.790393 4.262827 4.251042 7.629230 6.016250 3.721949 3.942153 6.148914 6.265224 8.379046 8.525055 7.017236 5.530905 4.238419 6.326321 2.509825 1.399067 0.000000 4.145527 4.625714 4.636307 5.925119 3.953155 2.841571 3.619860 5.314162 4.593441 6.277753 6.682398 4.892724 4.184523 3.318236 5.092090 2.535438 1.395665 2.412744 0.000000 2.382190 2.376038 2.376880 8.227176 6.242007 5.055506 5.218144 6.904979 6.942256 8.514648 9.023123 7.132799 6.358358 5.390476 7.020757 4.299902 2.789872 2.408268 2.408874 0.000000 3.659756 2.958712 2.945462 8.503285 6.705494 4.859146 4.917916 6.903037 7.164463 9.060262 9.376968 7.670436 6.447556 5.265051 7.139681 3.793936 2.420706 1.388695 2.789361 1.397753 0.000000 2.752437 3.460718 3.472604 7.009543 4.933136 4.222758 4.660175 6.164216 5.755423 7.156179 7.735248 5.785893 5.332527 4.553935 6.066270 3.813974 2.420511 2.787993 1.393119 1.393012 2.421368 0.000000 7.650326 8.354352 7.271050 4.866736 4.777021 3.510703 1.337815 1.328074 4.181268 6.787036 6.270538 6.196824 2.678982 2.266738 2.266828 4.054048 4.356805 5.036156 4.623842 6.033514 5.840092 5.483059 0.000000 1.351756 1.363202 1.362149 9.462000 7.418954 6.522231 6.553120 8.046210 8.234497 9.594535 10.225874 8.240905 7.667302 6.784729 8.222763 5.797885 4.288129 3.769498 3.791645 1.498490 2.490362 2.518030 7.226637 0.000000 8.675312 9.366798 9.288778 2.053255 2.056111 2.575653 4.040113 4.493241 1.100950 3.144185 2.581785 2.581417 2.152841 2.746502 3.348513 3.949878 4.879990 6.230026 4.770872 7.171100 7.254106 6.045320 4.686040 8.537694 0.000000 9.960263 11.110105 11.253196 3.377818 3.375686 6.060799 7.459717 7.239757 3.771922 1.094231 2.159233 2.161696 5.217633 6.201550 5.912215 7.310262 7.769456 9.158147 7.053388 9.265624 9.831212 7.902982 7.842743 10.316377 3.895151 0.000000 9.154292 10.535915 10.377747 2.745401 2.737081 5.759582 6.680967 6.093460 3.265503 1.094029 2.153355 2.152579 4.432273 5.567503 4.828304 7.063775 7.338608 8.701270 6.498586 8.607261 9.267601 7.231947 6.837315 9.582480 3.879325 1.774079 0.000000 10.483083 11.373363 11.356577 2.077215 3.254995 4.954059 6.240936 6.044107 2.641013 2.174147 1.098732 2.807467 4.007635 5.002602 4.732011 6.303941 7.177774 8.553550 6.875004 9.269204 9.506278 8.026644 6.614385 10.543459 2.383662 2.467200 3.069454 0.000000 10.948487 12.112832 11.864652 2.033850 3.767827 5.999402 6.799120 5.973623 3.265936 2.183771 1.090139 3.450878 4.416205 5.695959 4.664830 7.427125 8.136449 9.511316 7.668889 9.978522 10.352935 8.685610 6.847208 11.150724 3.565702 2.580645 2.459871 1.778300 0.000000 7.409983 8.568056 8.794372 3.775153 2.035110 4.675281 6.152794 6.441589 3.275442 2.184135 3.451449 1.090291 4.396797 4.979869 5.306208 5.678100 5.737222 7.061112 4.787438 6.830618 7.535049 5.456501 6.730809 7.799313 3.565302 2.584297 2.459954 3.837660 4.310490 0.000000 8.331549 9.147159 9.456629 3.255490 2.079007 3.963822 5.804286 6.332475 2.644956 2.175349 2.807455 1.098796 3.990503 4.497752 5.131924 5.043078 5.546058 6.916352 4.988811 7.275546 7.677166 5.996898 6.535529 8.460571 2.380034 2.472279 3.070000 2.683335 3.837988 1.778337 0.000000 6.917654 6.672448 7.012759 5.952081 4.661581 2.004656 3.742484 5.894087 4.590749 6.663530 6.594551 5.373366 4.351346 3.233940 5.560027 1.091578 2.148655 2.996606 3.065820 4.771278 4.246248 4.300688 5.074824 6.239655 4.084634 7.291891 7.304897 6.307948 7.627773 5.731850 4.897970 0.000000 7.082002 6.885425 6.717420 6.076283 5.147300 2.089246 2.530912 4.866156 4.802154 7.331539 7.037566 6.196166 4.014555 2.647094 4.909472 1.090532 2.158828 2.677165 3.379349 4.801889 4.043335 4.542353 3.813691 6.269204 4.520146 8.128765 7.835563 6.879855 7.968607 6.648650 5.939325 1.773061 0.000000 9.038227 10.211739 9.348634 2.451446 3.561627 4.479389 3.799992 2.076168 2.776590 4.537540 3.821121 4.661171 2.141372 3.359028 1.083451 5.743728 6.220430 7.348328 5.942177 7.892777 8.114777 6.859875 3.241915 9.035212 3.677712 5.585238 4.380162 4.496322 4.045767 5.359849 5.280073 6.481042 5.948667 0.000000 5.755014 4.979835 4.957006 8.118776 6.709228 4.063050 4.157266 6.468314 6.769744 9.045575 9.048773 7.720648 5.965962 4.588588 6.738327 2.702240 2.155247 1.084807 3.396590 3.390848 2.143422 3.872746 5.258030 4.632726 6.626380 9.820819 9.435263 8.988269 10.025279 7.868573 7.530618 3.084818 2.474924 7.798681 0.000000 4.776839 5.521940 5.534598 4.985113 2.902963 2.500908 3.603688 4.986186 3.682089 5.199220 5.661225 3.819546 3.514818 2.952517 4.513585 2.748869 2.153255 3.397264 1.083484 3.388473 3.872824 2.145059 4.539497 4.660801 3.921737 5.978320 5.427368 5.894375 6.649816 3.737406 3.985521 3.206952 3.705164 5.254651 4.295421 0.000000 4.015490 2.838030 2.808065 9.536214 7.781798 5.817217 5.714993 7.703627 8.201315 10.142514 10.437028 8.752153 7.422596 6.196130 8.054058 4.656729 3.402523 2.147709 3.873385 2.158356 1.084033 3.404099 6.573258 2.688395 8.271501 10.912601 10.346249 10.550529 11.408875 8.610633 8.739679 5.058729 4.738424 9.048414 2.468144 4.956840 0.000000 2.410845 3.714002 3.731445 7.052566 4.887120 4.851686 5.315879 6.495149 5.906521 6.926697 7.679811 5.613781 5.633401 5.095355 6.298334 4.682237 3.399437 3.870543 2.148600 2.153995 3.404193 1.082563 6.001417 2.737008 6.309805 7.634884 6.881096 8.072927 8.586387 5.112925 5.959812 5.135676 5.480033 6.962377 4.955276 2.466373 4.301156 0.000000 7.830560 8.444367 7.163753 5.923906 5.820146 4.372375 2.061332 2.063381 5.266278 7.854130 7.338971 7.250183 3.764205 3.236808 3.249096 4.650449 4.812893 5.217357 5.191468 6.224544 5.920045 5.892006 1.085263 7.316076 5.748710 8.915805 7.863738 7.685562 7.881088 7.738285 7.590594 5.701643 4.232868 4.128027 5.328944 5.288640 6.506989 6.461450 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:4.5954,-1.894,-1.453;5.7877,-1.248,.247;5.4169,.1188,-1.3978;-4.617,-.3525,-.4022;-2.5502,-1.4136,-.1256;-1.1133,.7858,1.5031;-.7924,2.4723,-.0507;-2.2854,2.6966,-1.8933;-3.3432,-.2801,.2009;-4.5583,-2.7792,-.207;-5.3512,-1.5052,.0637;-3.1533,-2.63,.3657;-2.6193,.9414,-.2925;-1.4832,1.4255,.3819;-2.9712,1.6296,-1.438;.1372,1.1439,2.1309;1.3361,.6239,1.3733;2.5814,1.2314,1.5675;1.2354,-.4724,.5154;3.5972,-.3469,.0586;3.7105,.749,.9188;2.3617,-.9569,-.1459;-1.2303,3.0567,-1.1716;4.8293,-.8441,-.6343;-3.4658,-.2418,1.2944;-5.0625,-3.6371,.2481;-4.4964,-2.949,-1.286;-5.5498,-1.3882,1.138;-6.3014,-1.4904,-.4704;-2.493,-3.4399,.0545;-3.1771,-2.5982,1.4638;.0759,.6712,3.1129;.1954,2.2245,2.2663;-3.8338,1.3189,-2.0154;2.6664,2.0908,2.224;.275,-.9462,.3508;4.6711,1.2273,1.072;2.2723,-1.8035,-.8148;-.6594,3.9111,-1.5208; 0.4104901 0.1104537 0.0999185 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= 1.10D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.94D-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= 638 638 638 638 638 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84464108478 -1253.84464108 1 1.249165430191e+03 -7.087522431211e+03 2.510800680765e+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. PT281S 2024-08-23T13:41:30.000 -24.72193 -24.71682 -24.71666 -19.17878 -19.14133 -19.13957 -14.32701 -14.32206 -10.43558 -10.29247 -10.28487 -10.24884 -10.23849 -10.22684 -10.21995 -10.21860 -10.20652 -10.20086 -10.20084 -10.19388 -10.19348 -10.18711 -10.18470 -10.16877 -1.32286 -1.23753 -1.23169 -1.10439 -1.08546 -1.01549 -0.99474 -0.89833 -0.88417 -0.83304 -0.80904 -0.78336 -0.76548 -0.74431 -0.70276 -0.70184 -0.68303 -0.65212 -0.64548 -0.63456 -0.61907 -0.60175 -0.59715 -0.58714 -0.57308 -0.55642 -0.55160 -0.52016 -0.51190 -0.50305 -0.48788 -0.48223 -0.48207 -0.47615 -0.46841 -0.46315 -0.46033 -0.45878 -0.45035 -0.44470 -0.44391 -0.44333 -0.42981 -0.42780 -0.42223 -0.42051 -0.41395 -0.40220 -0.38963 -0.38383 -0.36958 -0.36038 -0.35677 -0.35565 -0.35025 -0.33246 -0.31312 -0.31237 -0.28703 -0.27810 -0.27585 -0.27258 -0.27052 -0.26717 -0.04811 -0.03916 -0.03718 -0.02641 0.00489 0.01503 0.01743 0.01945 0.02725 0.02978 0.03513 0.04069 0.04302 0.04414 0.04671 0.05204 0.05525 0.05776 0.06337 0.06678 0.06954 0.07419 0.07990 0.08507 0.08636 0.09038 0.09315 0.09845 0.10211 0.10559 0.10656 0.10921 0.11204 0.11689 0.11733 0.12169 0.12488 0.12864 0.13123 0.13632 0.13829 0.14106 0.14488 0.14724 0.15141 0.15434 0.15808 0.16369 0.16499 0.16862 0.17209 0.17589 0.17762 0.18016 0.18267 0.18399 0.18799 0.19238 0.19446 0.19764 0.20050 0.20106 0.20515 0.20917 0.21095 0.21344 0.21488 0.21636 0.21782 0.22127 0.22546 0.22866 0.22932 0.23340 0.23555 0.23863 0.24112 0.24301 0.24586 0.24761 0.24906 0.25238 0.25431 0.26016 0.26586 0.26640 0.26847 0.27195 0.27677 0.27893 0.27943 0.28382 0.28489 0.28741 0.29087 0.29524 0.29865 0.30166 0.30438 0.31204 0.31296 0.31609 0.31963 0.32077 0.32783 0.33140 0.33949 0.34052 0.34288 0.34836 0.35219 0.35624 0.35839 0.35897 0.36625 0.37347 0.37693 0.38152 0.38724 0.39029 0.39388 0.40033 0.41032 0.41263 0.41821 0.42120 0.42543 0.42695 0.43346 0.43620 0.44292 0.45099 0.45903 0.46315 0.47054 0.47908 0.48210 0.49730 0.49985 0.51097 0.51872 0.52188 0.53148 0.53533 0.55006 0.55141 0.55507 0.55806 0.56677 0.56947 0.57739 0.58157 0.58646 0.59355 0.59678 0.59967 0.61405 0.61558 0.62292 0.62720 0.63343 0.64095 0.64983 0.65540 0.65944 0.66354 0.67860 0.68207 0.68536 0.68827 0.69257 0.69848 0.69985 0.70396 0.70579 0.70973 0.71259 0.71733 0.72962 0.73196 0.74309 0.74576 0.74685 0.75241 0.75864 0.76205 0.76340 0.76772 0.78317 0.79373 0.79594 0.80854 0.81801 0.83185 0.84535 0.85540 0.86819 0.87200 0.87833 0.88857 0.89533 0.91025 0.91219 0.92234 0.92544 0.93520 0.93978 0.95141 0.95864 0.96979 0.98309 0.99615 1.00040 1.00264 1.00866 1.01520 1.02634 1.03205 1.03805 1.04825 1.05296 1.06376 1.07358 1.07851 1.09353 1.09725 1.10126 1.10699 1.11744 1.12834 1.13506 1.14287 1.15954 1.16284 1.17458 1.18138 1.19856 1.22024 1.23833 1.25382 1.26137 1.27554 1.29851 1.31176 1.32153 1.33369 1.34004 1.34675 1.36851 1.37166 1.38532 1.38646 1.39036 1.40160 1.41136 1.41655 1.42411 1.42911 1.43501 1.44763 1.45801 1.47186 1.47847 1.48589 1.49785 1.50213 1.51082 1.51585 1.51802 1.52185 1.52841 1.53423 1.54606 1.55297 1.56816 1.57016 1.57530 1.57719 1.58344 1.59665 1.60110 1.60761 1.61819 1.62562 1.63098 1.63766 1.64610 1.65277 1.65464 1.66447 1.66891 1.68060 1.68542 1.69935 1.71313 1.71827 1.72300 1.73205 1.74357 1.74970 1.75373 1.75927 1.76780 1.78422 1.79462 1.80027 1.80878 1.81138 1.81452 1.82274 1.82994 1.86312 1.86860 1.87792 1.88409 1.89216 1.89650 1.91468 1.92007 1.92523 1.93078 1.94168 1.94767 1.95476 1.96762 1.98814 1.99278 2.00137 2.00514 2.02303 2.02428 2.05085 2.06169 2.06998 2.08311 2.08992 2.11241 2.12209 2.14189 2.14719 2.15541 2.16635 2.17786 2.18370 2.19198 2.21815 2.24695 2.25537 2.27598 2.28104 2.28692 2.29212 2.30427 2.30892 2.33085 2.34658 2.35915 2.38436 2.40208 2.40823 2.42392 2.43277 2.44669 2.46905 2.49173 2.50556 2.52551 2.53103 2.55864 2.58635 2.58960 2.59759 2.62607 2.62731 2.63962 2.66619 2.67495 2.68035 2.68658 2.71296 2.72240 2.72656 2.73673 2.74808 2.74837 2.75541 2.76656 2.77699 2.78232 2.79314 2.79473 2.80597 2.81126 2.82357 2.83254 2.84164 2.85412 2.86263 2.86308 2.86509 2.88295 2.89118 2.90593 2.91073 2.91323 2.94214 2.94432 2.94917 2.95184 2.95827 2.97877 2.99392 2.99779 2.99947 3.02054 3.03709 3.05019 3.07651 3.09040 3.10110 3.12183 3.14510 3.18286 3.19097 3.21884 3.23407 3.25636 3.26093 3.30543 3.32180 3.35802 3.36290 3.38624 3.40879 3.42039 3.44583 3.45574 3.50781 3.52141 3.59499 3.61653 3.64884 3.68436 3.69755 3.70726 3.74128 3.74508 3.75250 3.76341 3.76521 3.77898 3.78058 3.79603 3.80935 3.83379 3.88067 3.89728 3.92180 3.92711 3.94931 3.96554 3.96961 3.98671 4.00673 4.02141 4.06187 4.07656 4.10779 4.13374 4.15102 4.16815 4.18277 4.18759 4.20548 4.23526 4.30812 4.32576 4.35355 4.42288 4.54597 4.71010 4.84988 4.88643 4.92746 4.93795 5.09989 5.12017 5.14451 5.27328 5.37633 5.44371 5.46682 5.59554 5.75226 5.83520 6.29311 6.34252 6.35467 6.37246 6.38302 6.42571 6.48449 6.69517 6.75117 23.49477 23.64142 23.70374 23.78804 23.87108 23.87462 23.88168 23.92503 23.93953 23.95043 23.95646 23.97070 24.05922 24.09376 24.10017 24.18194 35.63191 35.67450 49.94735 49.95179 49.97400 66.73849 66.76944 66.82641 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 -0.160103 -0.096755 -0.098901 -0.181166 -0.118446 -0.014194 -0.114543 -0.200927 -0.905897 -0.249425 -0.227871 -0.141028 0.450433 0.031862 -0.218249 -0.332271 0.783887 -0.553221 -0.268613 -1.251582 0.317170 -0.292701 0.053000 1.088204 0.186327 0.177088 0.177195 0.168266 0.182837 0.185879 0.166735 0.221373 0.195764 0.176612 0.163037 0.189425 0.174364 0.163371 0.173065 -0.00000 -4.4759 -2.5495 5.8051 7.7610 -144.3319 -132.1128 -137.6038 27.0542 -2.1797 7.6943 -6.3158 5.9034 0.4124 27.0542 -2.1797 7.6943 -161.9672 -60.7882 24.3277 -0.1064 -49.9696 57.8687 23.4963 -12.5068 19.6168 0.9596 -9848.4150 -2244.6207 -1062.3437 562.9217 -21.6967 146.1211 60.8949 -107.3312 101.4694 -1913.5757 -1829.5185 -594.9240 58.6589 -77.1089 60.5835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction BenzpyrimoxanCONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8446411 RMSD=1.635e-09 Dipole=1.8334715,0.9498657,2.2493215 Quadrupole=-4.7190681,4.8645252,-0.1454571,19.8229245,2.3364226,-6.2648825 PG=C01 [X(C16H15F3N2O3)] 0 -4.5393755509 1.9296199299 -1.2069435555 0 -5.6714115392 1.2335806086 0.5143964872 0 -5.3515886099 -0.0875290113 -1.1777864575 0 4.7085575838 0.4011477778 -0.507856823 0 2.6485653312 1.4454302036 -0.1337558823 0 1.2750118902 -0.8025446707 1.4831534606 0 0.9078294632 -2.4486943377 -0.1033301814 0 2.3385820072 -2.6176121889 -2.0004287278 0 3.4560993495 0.3072021686 0.1356046502 0 4.648020778 2.8214728963 -0.2462676063 0 5.4540480701 1.5442870145 -0.0363914563 0 3.2636715171 2.651076029 0.3691795213 0 2.720208656 -0.9039325016 -0.3656095352 0 1.6091912723 -1.4107544404 0.3334875365 0 3.0356546047 -1.5600169052 -1.5401581191 0 0.0477335159 -1.1827049163 2.142895217 0 -1.1779059242 -0.6479939989 1.4401300583 0 -2.4137550114 -1.2659012866 1.6598053566 0 -1.1099628418 0.4710207787 0.6088239976 0 -3.4854182331 0.3474194236 0.2285508061 0 -3.5657940054 -0.7713877511 1.0625307374 0 -2.2596246118 0.9680321866 -0.0011257501 0 1.3096682204 -3.0013042351 -1.2535028728 0 -4.7419199303 0.857393732 -0.4091021123 0 3.615604805 0.2404683379 1.2228924307 0 5.1642646242 3.6692516509 0.2142806714 0 4.5491253987 3.0195488064 -1.3176616196 0 5.6891748955 1.3997002565 1.0271041372 0 6.3857352008 1.5477443597 -0.6023858171 0 2.5904196818 3.4659981278 0.1020308765 0 3.3245385225 2.5902384689 1.4646003986 0 0.1404526635 -0.7358866859 3.1345098478 0 -0.0021647477 -2.266687504 2.2513036057 0 3.8771377596 -1.2303606136 -2.1377364261 0 -2.4735858536 -2.1427581069 2.2956898942 0 -0.1573209309 0.9532374413 0.4247621725 0 -4.5190624454 -1.2577865186 1.2352255531 0 -2.1958020712 1.8323548057 -0.6498284297 0 0.7303508392 -3.8486577111 -1.6058921475 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:-4.5394,1.9296,-1.2069;-5.6714,1.2336,.5144;-5.3516,-.0875,-1.1778;4.7086,.4011,-.5079;2.6486,1.4454,-.1338;1.275,-.8025,1.4832;.9078,-2.4487,-.1033;2.3386,-2.6176,-2.0004;3.4561,.3072,.1356;4.648,2.8215,-.2463;5.454,1.5443,-.0364;3.2637,2.6511,.3692;2.7202,-.9039,-.3656;1.6092,-1.4108,.3335;3.0357,-1.56,-1.5402;.0477,-1.1827,2.1429;-1.1779,-.648,1.4401;-2.4138,-1.2659,1.6598;-1.11,.471,.6088;-3.4854,.3474,.2286;-3.5658,-.7714,1.0625;-2.2596,.968,-.0011;1.3097,-3.0013,-1.2535;-4.7419,.8574,-.4091;3.6156,.2405,1.2229;5.1643,3.6693,.2143;4.5491,3.0195,-1.3177;5.6892,1.3997,1.0271;6.3857,1.5477,-.6024;2.5904,3.466,.102;3.3245,2.5902,1.4646;.1405,-.7359,3.1345;-.0022,-2.2667,2.2513;3.8771,-1.2304,-2.1377;-2.4736,-2.1428,2.2957;-.1573,.9532,.4248;-4.5191,-1.2578,1.2352;-2.1958,1.8324,-.6498;.7304,-3.8487,-1.6059; 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 CONF3 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 2073.7506673987 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 -0.0392863851 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.174624 0.000000 2.174725 2.170507 0.000000 9.399426 10.463351 10.094263 0.000000 7.283726 8.347874 8.212334 2.339668 0.000000 6.964801 7.303225 7.176607 4.147558 3.091025 0.000000 7.075284 7.564863 6.775682 4.767680 4.265594 2.315505 0.000000 8.283311 9.236668 8.137370 4.117944 4.482061 4.069520 2.382135 0.000000 8.268149 9.182217 8.913819 1.411212 1.421348 2.793666 3.761082 3.790254 0.000000 9.280439 10.468557 10.455726 2.435173 2.429810 5.244196 6.464064 6.163946 2.808569 0.000000 10.069121 11.143418 10.987602 1.443885 2.808912 5.028019 6.051156 5.557425 2.356217 1.524773 0.000000 7.993260 9.047988 9.171465 2.814083 1.443912 4.138019 5.637456 5.850633 2.363330 1.524544 2.487412 0.000000 7.838267 8.704175 8.153530 2.382646 2.361862 2.348786 2.395788 2.398952 1.503196 4.196349 3.684568 3.670607 0.000000 7.164908 7.748059 7.244814 3.687400 3.075127 1.342880 1.326664 2.726845 2.530139 5.242361 4.863333 4.386006 1.407112 0.000000 8.346836 9.372213 8.523226 2.776764 3.340736 3.579670 2.716958 1.347690 2.543907 4.844722 4.212677 4.629348 1.381853 2.359582 0.000000 6.476848 6.418650 6.432652 5.590917 4.342184 1.444297 2.718092 4.947128 4.226819 6.550128 6.435372 5.309068 3.675926 2.400857 4.757617 0.000000 4.995055 4.958719 4.958552 6.288545 4.636963 2.458158 3.158336 5.299295 4.907972 6.987314 7.139259 5.635460 4.303661 3.094248 5.240992 1.510625 0.000000 4.790393 4.262827 4.251042 7.629230 6.016250 3.721949 3.942153 6.148914 6.265224 8.379046 8.525055 7.017236 5.530905 4.238419 6.326321 2.509825 1.399067 0.000000 4.145527 4.625714 4.636307 5.925119 3.953155 2.841571 3.619860 5.314162 4.593441 6.277753 6.682398 4.892724 4.184523 3.318236 5.092090 2.535438 1.395665 2.412744 0.000000 2.382190 2.376038 2.376880 8.227176 6.242007 5.055506 5.218144 6.904979 6.942256 8.514648 9.023123 7.132799 6.358358 5.390476 7.020757 4.299902 2.789872 2.408268 2.408874 0.000000 3.659756 2.958712 2.945462 8.503285 6.705494 4.859146 4.917916 6.903037 7.164463 9.060262 9.376968 7.670436 6.447556 5.265051 7.139681 3.793936 2.420706 1.388695 2.789361 1.397753 0.000000 2.752437 3.460718 3.472604 7.009543 4.933136 4.222758 4.660175 6.164216 5.755423 7.156179 7.735248 5.785893 5.332527 4.553935 6.066270 3.813974 2.420511 2.787993 1.393119 1.393012 2.421368 0.000000 7.650326 8.354352 7.271050 4.866736 4.777021 3.510703 1.337815 1.328074 4.181268 6.787036 6.270538 6.196824 2.678982 2.266738 2.266828 4.054048 4.356805 5.036156 4.623842 6.033514 5.840092 5.483059 0.000000 1.351756 1.363202 1.362149 9.462000 7.418954 6.522231 6.553120 8.046210 8.234497 9.594535 10.225874 8.240905 7.667302 6.784729 8.222763 5.797885 4.288129 3.769498 3.791645 1.498490 2.490362 2.518030 7.226637 0.000000 8.675312 9.366798 9.288778 2.053255 2.056111 2.575653 4.040113 4.493241 1.100950 3.144185 2.581785 2.581417 2.152841 2.746502 3.348513 3.949878 4.879990 6.230026 4.770872 7.171100 7.254106 6.045320 4.686040 8.537694 0.000000 9.960263 11.110105 11.253196 3.377818 3.375686 6.060799 7.459717 7.239757 3.771922 1.094231 2.159233 2.161696 5.217633 6.201550 5.912215 7.310262 7.769456 9.158147 7.053388 9.265624 9.831212 7.902982 7.842743 10.316377 3.895151 0.000000 9.154292 10.535915 10.377747 2.745401 2.737081 5.759582 6.680967 6.093460 3.265503 1.094029 2.153355 2.152579 4.432273 5.567503 4.828304 7.063775 7.338608 8.701270 6.498586 8.607261 9.267601 7.231947 6.837315 9.582480 3.879325 1.774079 0.000000 10.483083 11.373363 11.356577 2.077215 3.254995 4.954059 6.240936 6.044107 2.641013 2.174147 1.098732 2.807467 4.007635 5.002602 4.732011 6.303941 7.177774 8.553550 6.875004 9.269204 9.506278 8.026644 6.614385 10.543459 2.383662 2.467200 3.069454 0.000000 10.948487 12.112832 11.864652 2.033850 3.767827 5.999402 6.799120 5.973623 3.265936 2.183771 1.090139 3.450878 4.416205 5.695959 4.664830 7.427125 8.136449 9.511316 7.668889 9.978522 10.352935 8.685610 6.847208 11.150724 3.565702 2.580645 2.459871 1.778300 0.000000 7.409983 8.568056 8.794372 3.775153 2.035110 4.675281 6.152794 6.441589 3.275442 2.184135 3.451449 1.090291 4.396797 4.979869 5.306208 5.678100 5.737222 7.061112 4.787438 6.830618 7.535049 5.456501 6.730809 7.799313 3.565302 2.584297 2.459954 3.837660 4.310490 0.000000 8.331549 9.147159 9.456629 3.255490 2.079007 3.963822 5.804286 6.332475 2.644956 2.175349 2.807455 1.098796 3.990503 4.497752 5.131924 5.043078 5.546058 6.916352 4.988811 7.275546 7.677166 5.996898 6.535529 8.460571 2.380034 2.472279 3.070000 2.683335 3.837988 1.778337 0.000000 6.917654 6.672448 7.012759 5.952081 4.661581 2.004656 3.742484 5.894087 4.590749 6.663530 6.594551 5.373366 4.351346 3.233940 5.560027 1.091578 2.148655 2.996606 3.065820 4.771278 4.246248 4.300688 5.074824 6.239655 4.084634 7.291891 7.304897 6.307948 7.627773 5.731850 4.897970 0.000000 7.082002 6.885425 6.717420 6.076283 5.147300 2.089246 2.530912 4.866156 4.802154 7.331539 7.037566 6.196166 4.014555 2.647094 4.909472 1.090532 2.158828 2.677165 3.379349 4.801889 4.043335 4.542353 3.813691 6.269204 4.520146 8.128765 7.835563 6.879855 7.968607 6.648650 5.939325 1.773061 0.000000 9.038227 10.211739 9.348634 2.451446 3.561627 4.479389 3.799992 2.076168 2.776590 4.537540 3.821121 4.661171 2.141372 3.359028 1.083451 5.743728 6.220430 7.348328 5.942177 7.892777 8.114777 6.859875 3.241915 9.035212 3.677712 5.585238 4.380162 4.496322 4.045767 5.359849 5.280073 6.481042 5.948667 0.000000 5.755014 4.979835 4.957006 8.118776 6.709228 4.063050 4.157266 6.468314 6.769744 9.045575 9.048773 7.720648 5.965962 4.588588 6.738327 2.702240 2.155247 1.084807 3.396590 3.390848 2.143422 3.872746 5.258030 4.632726 6.626380 9.820819 9.435263 8.988269 10.025279 7.868573 7.530618 3.084818 2.474924 7.798681 0.000000 4.776839 5.521940 5.534598 4.985113 2.902963 2.500908 3.603688 4.986186 3.682089 5.199220 5.661225 3.819546 3.514818 2.952517 4.513585 2.748869 2.153255 3.397264 1.083484 3.388473 3.872824 2.145059 4.539497 4.660801 3.921737 5.978320 5.427368 5.894375 6.649816 3.737406 3.985521 3.206952 3.705164 5.254651 4.295421 0.000000 4.015490 2.838030 2.808065 9.536214 7.781798 5.817217 5.714993 7.703627 8.201315 10.142514 10.437028 8.752153 7.422596 6.196130 8.054058 4.656729 3.402523 2.147709 3.873385 2.158356 1.084033 3.404099 6.573258 2.688395 8.271501 10.912601 10.346249 10.550529 11.408875 8.610633 8.739679 5.058729 4.738424 9.048414 2.468144 4.956840 0.000000 2.410845 3.714002 3.731445 7.052566 4.887120 4.851686 5.315879 6.495149 5.906521 6.926697 7.679811 5.613781 5.633401 5.095355 6.298334 4.682237 3.399437 3.870543 2.148600 2.153995 3.404193 1.082563 6.001417 2.737008 6.309805 7.634884 6.881096 8.072927 8.586387 5.112925 5.959812 5.135676 5.480033 6.962377 4.955276 2.466373 4.301156 0.000000 7.830560 8.444367 7.163753 5.923906 5.820146 4.372375 2.061332 2.063381 5.266278 7.854130 7.338971 7.250183 3.764205 3.236808 3.249096 4.650449 4.812893 5.217357 5.191468 6.224544 5.920045 5.892006 1.085263 7.316076 5.748710 8.915805 7.863738 7.685562 7.881088 7.738285 7.590594 5.701643 4.232868 4.128027 5.328944 5.288640 6.506989 6.461450 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:4.5954,-1.894,-1.453;5.7877,-1.248,.247;5.4169,.1188,-1.3978;-4.617,-.3525,-.4022;-2.5502,-1.4136,-.1256;-1.1133,.7858,1.5031;-.7924,2.4723,-.0507;-2.2854,2.6966,-1.8933;-3.3432,-.2801,.2009;-4.5583,-2.7792,-.207;-5.3512,-1.5052,.0637;-3.1533,-2.63,.3657;-2.6193,.9414,-.2925;-1.4832,1.4255,.3819;-2.9712,1.6296,-1.438;.1372,1.1439,2.1309;1.3361,.6239,1.3733;2.5814,1.2314,1.5675;1.2354,-.4724,.5154;3.5972,-.3469,.0586;3.7105,.749,.9188;2.3617,-.9569,-.1459;-1.2303,3.0567,-1.1716;4.8293,-.8441,-.6343;-3.4658,-.2418,1.2944;-5.0625,-3.6371,.2481;-4.4964,-2.949,-1.286;-5.5498,-1.3882,1.138;-6.3014,-1.4904,-.4704;-2.493,-3.4399,.0545;-3.1771,-2.5982,1.4638;.0759,.6712,3.1129;.1954,2.2245,2.2663;-3.8338,1.3189,-2.0154;2.6664,2.0908,2.224;.275,-.9462,.3508;4.6711,1.2273,1.072;2.2723,-1.8035,-.8148;-.6594,3.9111,-1.5208; 0.4104901 0.1104537 0.0999185 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= 1.10D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.94D-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= 638 638 638 638 638 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84464108478 -1253.84464108 1 1.249165430191e+03 -7.087522431211e+03 2.510800680765e+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 4.8149 257.50 0.0043 0.000 83 89 0.10466 85 89 0.47771 85 90 0.21899 86 89 -0.17822 88 89 -0.36392 88 90 -0.15415 -1253.66769766 2 Singlet-A 5.1042 242.91 0.0032 0.000 83 91 0.11134 85 91 0.46276 85 92 0.17738 86 91 -0.17205 88 91 -0.42149 3 Singlet-A 5.1964 238.60 0.0069 0.000 85 90 0.10883 85 91 -0.19017 86 89 -0.32372 86 90 0.32423 87 89 -0.20968 87 90 0.14096 88 91 -0.15181 88 92 0.35921 4 Singlet-A 5.3217 232.98 0.0822 0.000 81 89 0.11013 81 91 -0.14771 85 89 -0.11252 86 89 -0.21935 87 89 0.58575 87 90 0.11203 87 91 0.11580 5 Singlet-A 5.4607 227.05 0.0525 0.000 85 89 0.33522 85 90 0.11327 86 89 -0.12824 88 89 0.56761 6 Singlet-A 5.5121 224.93 0.0007 0.000 84 89 0.65849 84 90 0.21348 7 Singlet-A 5.6293 220.25 0.0107 0.000 85 89 0.14049 86 89 0.41958 86 90 0.12029 87 90 0.49241 8 Singlet-A 5.6437 219.69 0.0053 0.000 85 89 0.12787 86 89 0.26126 86 90 0.38622 86 91 0.10389 87 89 0.23204 87 90 -0.37112 88 91 -0.15746 9 Singlet-A 5.6875 217.99 0.0693 0.000 85 89 0.16675 85 90 -0.13446 86 91 0.22678 86 92 -0.11906 87 90 0.11804 88 89 -0.10372 88 90 0.58729 10 Singlet-A 5.7211 216.71 0.0163 0.000 82 89 -0.12203 83 89 0.58741 83 90 0.20591 85 89 -0.10365 87 91 -0.17571 88 91 -0.12898 PT15143.300S 2024-08-23T14:14:08.000 -24.72193 -24.71682 -24.71666 -19.17878 -19.14133 -19.13957 -14.32701 -14.32206 -10.43558 -10.29247 -10.28487 -10.24884 -10.23849 -10.22684 -10.21995 -10.21860 -10.20652 -10.20086 -10.20084 -10.19388 -10.19348 -10.18711 -10.18470 -10.16877 -1.32286 -1.23753 -1.23169 -1.10439 -1.08546 -1.01549 -0.99474 -0.89833 -0.88417 -0.83304 -0.80904 -0.78336 -0.76548 -0.74431 -0.70276 -0.70184 -0.68303 -0.65212 -0.64548 -0.63456 -0.61907 -0.60175 -0.59715 -0.58714 -0.57308 -0.55642 -0.55160 -0.52016 -0.51190 -0.50305 -0.48788 -0.48223 -0.48207 -0.47615 -0.46841 -0.46315 -0.46033 -0.45878 -0.45035 -0.44470 -0.44391 -0.44333 -0.42981 -0.42780 -0.42223 -0.42051 -0.41395 -0.40220 -0.38963 -0.38383 -0.36958 -0.36038 -0.35677 -0.35565 -0.35025 -0.33246 -0.31312 -0.31237 -0.28703 -0.27810 -0.27585 -0.27258 -0.27052 -0.26717 -0.04811 -0.03916 -0.03718 -0.02641 0.00489 0.01503 0.01743 0.01945 0.02725 0.02978 0.03513 0.04069 0.04302 0.04414 0.04671 0.05204 0.05525 0.05776 0.06337 0.06678 0.06954 0.07419 0.07990 0.08507 0.08636 0.09038 0.09315 0.09845 0.10211 0.10559 0.10656 0.10921 0.11204 0.11689 0.11733 0.12169 0.12488 0.12864 0.13123 0.13632 0.13829 0.14106 0.14488 0.14724 0.15141 0.15434 0.15808 0.16369 0.16499 0.16862 0.17209 0.17589 0.17762 0.18016 0.18267 0.18399 0.18799 0.19238 0.19446 0.19764 0.20050 0.20106 0.20515 0.20917 0.21095 0.21344 0.21488 0.21636 0.21782 0.22127 0.22546 0.22866 0.22932 0.23340 0.23555 0.23863 0.24112 0.24301 0.24586 0.24761 0.24906 0.25238 0.25431 0.26016 0.26586 0.26640 0.26847 0.27195 0.27677 0.27893 0.27943 0.28382 0.28489 0.28741 0.29087 0.29524 0.29865 0.30166 0.30438 0.31204 0.31296 0.31609 0.31963 0.32077 0.32783 0.33140 0.33949 0.34052 0.34288 0.34836 0.35219 0.35624 0.35839 0.35897 0.36625 0.37347 0.37693 0.38152 0.38724 0.39029 0.39388 0.40033 0.41032 0.41263 0.41821 0.42120 0.42543 0.42695 0.43346 0.43620 0.44292 0.45099 0.45903 0.46315 0.47054 0.47908 0.48210 0.49730 0.49985 0.51097 0.51872 0.52188 0.53148 0.53533 0.55006 0.55141 0.55507 0.55806 0.56677 0.56947 0.57739 0.58157 0.58646 0.59355 0.59678 0.59967 0.61405 0.61558 0.62292 0.62720 0.63343 0.64095 0.64983 0.65540 0.65944 0.66354 0.67860 0.68207 0.68536 0.68827 0.69257 0.69848 0.69985 0.70396 0.70579 0.70973 0.71259 0.71733 0.72962 0.73196 0.74309 0.74576 0.74685 0.75241 0.75864 0.76205 0.76340 0.76772 0.78317 0.79373 0.79594 0.80854 0.81801 0.83185 0.84535 0.85540 0.86819 0.87200 0.87833 0.88857 0.89533 0.91025 0.91219 0.92234 0.92544 0.93520 0.93978 0.95141 0.95864 0.96979 0.98309 0.99615 1.00040 1.00264 1.00866 1.01520 1.02634 1.03205 1.03805 1.04825 1.05296 1.06376 1.07358 1.07851 1.09353 1.09725 1.10126 1.10699 1.11744 1.12834 1.13506 1.14287 1.15954 1.16284 1.17458 1.18138 1.19856 1.22024 1.23833 1.25382 1.26137 1.27554 1.29851 1.31176 1.32153 1.33369 1.34004 1.34675 1.36851 1.37166 1.38532 1.38646 1.39036 1.40160 1.41136 1.41655 1.42411 1.42911 1.43501 1.44763 1.45801 1.47186 1.47847 1.48589 1.49785 1.50213 1.51082 1.51585 1.51802 1.52185 1.52841 1.53423 1.54606 1.55297 1.56816 1.57016 1.57530 1.57719 1.58344 1.59665 1.60110 1.60761 1.61819 1.62562 1.63098 1.63766 1.64610 1.65277 1.65464 1.66447 1.66891 1.68060 1.68542 1.69935 1.71313 1.71827 1.72300 1.73205 1.74357 1.74970 1.75373 1.75927 1.76780 1.78422 1.79462 1.80027 1.80878 1.81138 1.81452 1.82274 1.82994 1.86312 1.86860 1.87792 1.88409 1.89216 1.89650 1.91468 1.92007 1.92523 1.93078 1.94168 1.94767 1.95476 1.96762 1.98814 1.99278 2.00137 2.00514 2.02303 2.02428 2.05085 2.06169 2.06998 2.08311 2.08992 2.11241 2.12209 2.14189 2.14719 2.15541 2.16635 2.17786 2.18370 2.19198 2.21815 2.24695 2.25537 2.27598 2.28104 2.28692 2.29212 2.30427 2.30892 2.33085 2.34658 2.35915 2.38436 2.40208 2.40823 2.42392 2.43277 2.44669 2.46905 2.49173 2.50556 2.52551 2.53103 2.55864 2.58635 2.58960 2.59759 2.62607 2.62731 2.63962 2.66619 2.67495 2.68035 2.68658 2.71296 2.72240 2.72656 2.73673 2.74808 2.74837 2.75541 2.76656 2.77699 2.78232 2.79314 2.79473 2.80597 2.81126 2.82357 2.83254 2.84164 2.85412 2.86263 2.86308 2.86509 2.88295 2.89118 2.90593 2.91073 2.91323 2.94214 2.94432 2.94917 2.95184 2.95827 2.97877 2.99392 2.99779 2.99947 3.02054 3.03709 3.05019 3.07651 3.09040 3.10110 3.12183 3.14510 3.18286 3.19097 3.21884 3.23407 3.25636 3.26093 3.30543 3.32180 3.35802 3.36290 3.38624 3.40879 3.42039 3.44583 3.45574 3.50781 3.52141 3.59499 3.61653 3.64884 3.68436 3.69755 3.70726 3.74128 3.74508 3.75250 3.76341 3.76521 3.77898 3.78058 3.79603 3.80935 3.83379 3.88067 3.89728 3.92180 3.92711 3.94931 3.96554 3.96961 3.98671 4.00673 4.02141 4.06187 4.07656 4.10779 4.13374 4.15102 4.16815 4.18277 4.18759 4.20548 4.23526 4.30812 4.32576 4.35355 4.42288 4.54597 4.71010 4.84988 4.88643 4.92746 4.93795 5.09989 5.12017 5.14451 5.27328 5.37633 5.44371 5.46682 5.59554 5.75226 5.83520 6.29311 6.34252 6.35467 6.37246 6.38302 6.42571 6.48449 6.69517 6.75117 23.49477 23.64142 23.70374 23.78804 23.87108 23.87462 23.88168 23.92503 23.93953 23.95043 23.95646 23.97070 24.05922 24.09376 24.10017 24.18194 35.63191 35.67450 49.94735 49.95179 49.97400 66.73849 66.76944 66.82641 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 -0.160103 -0.096755 -0.098901 -0.181166 -0.118446 -0.014194 -0.114543 -0.200927 -0.905897 -0.249425 -0.227871 -0.141028 0.450433 0.031862 -0.218249 -0.332271 0.783887 -0.553221 -0.268613 -1.251582 0.317170 -0.292701 0.053000 1.088204 0.186327 0.177088 0.177195 0.168266 0.182837 0.185879 0.166735 0.221373 0.195764 0.176612 0.163037 0.189425 0.174364 0.163371 0.173065 -0.00000 -4.4759 -2.5495 5.8051 7.7610 -144.3319 -132.1128 -137.6038 27.0542 -2.1797 7.6943 -6.3158 5.9034 0.4124 27.0542 -2.1797 7.6943 -161.9672 -60.7882 24.3277 -0.1064 -49.9696 57.8687 23.4963 -12.5068 19.6168 0.9596 -9848.4150 -2244.6207 -1062.3437 562.9217 -21.6967 146.1211 60.8949 -107.3312 101.4694 -1913.5757 -1829.5185 -594.9240 58.6589 -77.1089 60.5835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Benzpyrimoxan CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8446411 RMSD=1.844e-09 PG=C01 [X(C16H15F3N2O3)] 0 -4.5393755509 1.9296199299 -1.2069435555 0 -5.6714115392 1.2335806086 0.5143964872 0 -5.3515886099 -0.0875290113 -1.1777864575 0 4.7085575838 0.4011477778 -0.507856823 0 2.6485653312 1.4454302036 -0.1337558823 0 1.2750118902 -0.8025446707 1.4831534606 0 0.9078294632 -2.4486943377 -0.1033301814 0 2.3385820072 -2.6176121889 -2.0004287278 0 3.4560993495 0.3072021686 0.1356046502 0 4.648020778 2.8214728963 -0.2462676063 0 5.4540480701 1.5442870145 -0.0363914563 0 3.2636715171 2.651076029 0.3691795213 0 2.720208656 -0.9039325016 -0.3656095352 0 1.6091912723 -1.4107544404 0.3334875365 0 3.0356546047 -1.5600169052 -1.5401581191 0 0.0477335159 -1.1827049163 2.142895217 0 -1.1779059242 -0.6479939989 1.4401300583 0 -2.4137550114 -1.2659012866 1.6598053566 0 -1.1099628418 0.4710207787 0.6088239976 0 -3.4854182331 0.3474194236 0.2285508061 0 -3.5657940054 -0.7713877511 1.0625307374 0 -2.2596246118 0.9680321866 -0.0011257501 0 1.3096682204 -3.0013042351 -1.2535028728 0 -4.7419199303 0.857393732 -0.4091021123 0 3.615604805 0.2404683379 1.2228924307 0 5.1642646242 3.6692516509 0.2142806714 0 4.5491253987 3.0195488064 -1.3176616196 0 5.6891748955 1.3997002565 1.0271041372 0 6.3857352008 1.5477443597 -0.6023858171 0 2.5904196818 3.4659981278 0.1020308765 0 3.3245385225 2.5902384689 1.4646003986 0 0.1404526635 -0.7358866859 3.1345098478 0 -0.0021647477 -2.266687504 2.2513036057 0 3.8771377596 -1.2303606136 -2.1377364261 0 -2.4735858536 -2.1427581069 2.2956898942 0 -0.1573209309 0.9532374413 0.4247621725 0 -4.5190624454 -1.2577865186 1.2352255531 0 -2.1958020712 1.8323548057 -0.6498284297 0 0.7303508392 -3.8486577111 -1.6058921475 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:-4.5394,1.9296,-1.2069;-5.6714,1.2336,.5144;-5.3516,-.0875,-1.1778;4.7086,.4011,-.5079;2.6486,1.4454,-.1338;1.275,-.8025,1.4832;.9078,-2.4487,-.1033;2.3386,-2.6176,-2.0004;3.4561,.3072,.1356;4.648,2.8215,-.2463;5.454,1.5443,-.0364;3.2637,2.6511,.3692;2.7202,-.9039,-.3656;1.6092,-1.4108,.3335;3.0357,-1.56,-1.5402;.0477,-1.1827,2.1429;-1.1779,-.648,1.4401;-2.4138,-1.2659,1.6598;-1.11,.471,.6088;-3.4854,.3474,.2286;-3.5658,-.7714,1.0625;-2.2596,.968,-.0011;1.3097,-3.0013,-1.2535;-4.7419,.8574,-.4091;3.6156,.2405,1.2229;5.1643,3.6693,.2143;4.5491,3.0195,-1.3177;5.6892,1.3997,1.0271;6.3857,1.5477,-.6024;2.5904,3.466,.102;3.3245,2.5902,1.4646;.1405,-.7359,3.1345;-.0022,-2.2667,2.2513;3.8771,-1.2304,-2.1377;-2.4736,-2.1428,2.2957;-.1573,.9532,.4248;-4.5191,-1.2578,1.2352;-2.1958,1.8324,-.6498;.7304,-3.8487,-1.6059; 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 CONF3 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 2073.7506673987 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 -0.0392863851 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.174624 0.000000 2.174725 2.170507 0.000000 9.399426 10.463351 10.094263 0.000000 7.283726 8.347874 8.212334 2.339668 0.000000 6.964801 7.303225 7.176607 4.147558 3.091025 0.000000 7.075284 7.564863 6.775682 4.767680 4.265594 2.315505 0.000000 8.283311 9.236668 8.137370 4.117944 4.482061 4.069520 2.382135 0.000000 8.268149 9.182217 8.913819 1.411212 1.421348 2.793666 3.761082 3.790254 0.000000 9.280439 10.468557 10.455726 2.435173 2.429810 5.244196 6.464064 6.163946 2.808569 0.000000 10.069121 11.143418 10.987602 1.443885 2.808912 5.028019 6.051156 5.557425 2.356217 1.524773 0.000000 7.993260 9.047988 9.171465 2.814083 1.443912 4.138019 5.637456 5.850633 2.363330 1.524544 2.487412 0.000000 7.838267 8.704175 8.153530 2.382646 2.361862 2.348786 2.395788 2.398952 1.503196 4.196349 3.684568 3.670607 0.000000 7.164908 7.748059 7.244814 3.687400 3.075127 1.342880 1.326664 2.726845 2.530139 5.242361 4.863333 4.386006 1.407112 0.000000 8.346836 9.372213 8.523226 2.776764 3.340736 3.579670 2.716958 1.347690 2.543907 4.844722 4.212677 4.629348 1.381853 2.359582 0.000000 6.476848 6.418650 6.432652 5.590917 4.342184 1.444297 2.718092 4.947128 4.226819 6.550128 6.435372 5.309068 3.675926 2.400857 4.757617 0.000000 4.995055 4.958719 4.958552 6.288545 4.636963 2.458158 3.158336 5.299295 4.907972 6.987314 7.139259 5.635460 4.303661 3.094248 5.240992 1.510625 0.000000 4.790393 4.262827 4.251042 7.629230 6.016250 3.721949 3.942153 6.148914 6.265224 8.379046 8.525055 7.017236 5.530905 4.238419 6.326321 2.509825 1.399067 0.000000 4.145527 4.625714 4.636307 5.925119 3.953155 2.841571 3.619860 5.314162 4.593441 6.277753 6.682398 4.892724 4.184523 3.318236 5.092090 2.535438 1.395665 2.412744 0.000000 2.382190 2.376038 2.376880 8.227176 6.242007 5.055506 5.218144 6.904979 6.942256 8.514648 9.023123 7.132799 6.358358 5.390476 7.020757 4.299902 2.789872 2.408268 2.408874 0.000000 3.659756 2.958712 2.945462 8.503285 6.705494 4.859146 4.917916 6.903037 7.164463 9.060262 9.376968 7.670436 6.447556 5.265051 7.139681 3.793936 2.420706 1.388695 2.789361 1.397753 0.000000 2.752437 3.460718 3.472604 7.009543 4.933136 4.222758 4.660175 6.164216 5.755423 7.156179 7.735248 5.785893 5.332527 4.553935 6.066270 3.813974 2.420511 2.787993 1.393119 1.393012 2.421368 0.000000 7.650326 8.354352 7.271050 4.866736 4.777021 3.510703 1.337815 1.328074 4.181268 6.787036 6.270538 6.196824 2.678982 2.266738 2.266828 4.054048 4.356805 5.036156 4.623842 6.033514 5.840092 5.483059 0.000000 1.351756 1.363202 1.362149 9.462000 7.418954 6.522231 6.553120 8.046210 8.234497 9.594535 10.225874 8.240905 7.667302 6.784729 8.222763 5.797885 4.288129 3.769498 3.791645 1.498490 2.490362 2.518030 7.226637 0.000000 8.675312 9.366798 9.288778 2.053255 2.056111 2.575653 4.040113 4.493241 1.100950 3.144185 2.581785 2.581417 2.152841 2.746502 3.348513 3.949878 4.879990 6.230026 4.770872 7.171100 7.254106 6.045320 4.686040 8.537694 0.000000 9.960263 11.110105 11.253196 3.377818 3.375686 6.060799 7.459717 7.239757 3.771922 1.094231 2.159233 2.161696 5.217633 6.201550 5.912215 7.310262 7.769456 9.158147 7.053388 9.265624 9.831212 7.902982 7.842743 10.316377 3.895151 0.000000 9.154292 10.535915 10.377747 2.745401 2.737081 5.759582 6.680967 6.093460 3.265503 1.094029 2.153355 2.152579 4.432273 5.567503 4.828304 7.063775 7.338608 8.701270 6.498586 8.607261 9.267601 7.231947 6.837315 9.582480 3.879325 1.774079 0.000000 10.483083 11.373363 11.356577 2.077215 3.254995 4.954059 6.240936 6.044107 2.641013 2.174147 1.098732 2.807467 4.007635 5.002602 4.732011 6.303941 7.177774 8.553550 6.875004 9.269204 9.506278 8.026644 6.614385 10.543459 2.383662 2.467200 3.069454 0.000000 10.948487 12.112832 11.864652 2.033850 3.767827 5.999402 6.799120 5.973623 3.265936 2.183771 1.090139 3.450878 4.416205 5.695959 4.664830 7.427125 8.136449 9.511316 7.668889 9.978522 10.352935 8.685610 6.847208 11.150724 3.565702 2.580645 2.459871 1.778300 0.000000 7.409983 8.568056 8.794372 3.775153 2.035110 4.675281 6.152794 6.441589 3.275442 2.184135 3.451449 1.090291 4.396797 4.979869 5.306208 5.678100 5.737222 7.061112 4.787438 6.830618 7.535049 5.456501 6.730809 7.799313 3.565302 2.584297 2.459954 3.837660 4.310490 0.000000 8.331549 9.147159 9.456629 3.255490 2.079007 3.963822 5.804286 6.332475 2.644956 2.175349 2.807455 1.098796 3.990503 4.497752 5.131924 5.043078 5.546058 6.916352 4.988811 7.275546 7.677166 5.996898 6.535529 8.460571 2.380034 2.472279 3.070000 2.683335 3.837988 1.778337 0.000000 6.917654 6.672448 7.012759 5.952081 4.661581 2.004656 3.742484 5.894087 4.590749 6.663530 6.594551 5.373366 4.351346 3.233940 5.560027 1.091578 2.148655 2.996606 3.065820 4.771278 4.246248 4.300688 5.074824 6.239655 4.084634 7.291891 7.304897 6.307948 7.627773 5.731850 4.897970 0.000000 7.082002 6.885425 6.717420 6.076283 5.147300 2.089246 2.530912 4.866156 4.802154 7.331539 7.037566 6.196166 4.014555 2.647094 4.909472 1.090532 2.158828 2.677165 3.379349 4.801889 4.043335 4.542353 3.813691 6.269204 4.520146 8.128765 7.835563 6.879855 7.968607 6.648650 5.939325 1.773061 0.000000 9.038227 10.211739 9.348634 2.451446 3.561627 4.479389 3.799992 2.076168 2.776590 4.537540 3.821121 4.661171 2.141372 3.359028 1.083451 5.743728 6.220430 7.348328 5.942177 7.892777 8.114777 6.859875 3.241915 9.035212 3.677712 5.585238 4.380162 4.496322 4.045767 5.359849 5.280073 6.481042 5.948667 0.000000 5.755014 4.979835 4.957006 8.118776 6.709228 4.063050 4.157266 6.468314 6.769744 9.045575 9.048773 7.720648 5.965962 4.588588 6.738327 2.702240 2.155247 1.084807 3.396590 3.390848 2.143422 3.872746 5.258030 4.632726 6.626380 9.820819 9.435263 8.988269 10.025279 7.868573 7.530618 3.084818 2.474924 7.798681 0.000000 4.776839 5.521940 5.534598 4.985113 2.902963 2.500908 3.603688 4.986186 3.682089 5.199220 5.661225 3.819546 3.514818 2.952517 4.513585 2.748869 2.153255 3.397264 1.083484 3.388473 3.872824 2.145059 4.539497 4.660801 3.921737 5.978320 5.427368 5.894375 6.649816 3.737406 3.985521 3.206952 3.705164 5.254651 4.295421 0.000000 4.015490 2.838030 2.808065 9.536214 7.781798 5.817217 5.714993 7.703627 8.201315 10.142514 10.437028 8.752153 7.422596 6.196130 8.054058 4.656729 3.402523 2.147709 3.873385 2.158356 1.084033 3.404099 6.573258 2.688395 8.271501 10.912601 10.346249 10.550529 11.408875 8.610633 8.739679 5.058729 4.738424 9.048414 2.468144 4.956840 0.000000 2.410845 3.714002 3.731445 7.052566 4.887120 4.851686 5.315879 6.495149 5.906521 6.926697 7.679811 5.613781 5.633401 5.095355 6.298334 4.682237 3.399437 3.870543 2.148600 2.153995 3.404193 1.082563 6.001417 2.737008 6.309805 7.634884 6.881096 8.072927 8.586387 5.112925 5.959812 5.135676 5.480033 6.962377 4.955276 2.466373 4.301156 0.000000 7.830560 8.444367 7.163753 5.923906 5.820146 4.372375 2.061332 2.063381 5.266278 7.854130 7.338971 7.250183 3.764205 3.236808 3.249096 4.650449 4.812893 5.217357 5.191468 6.224544 5.920045 5.892006 1.085263 7.316076 5.748710 8.915805 7.863738 7.685562 7.881088 7.738285 7.590594 5.701643 4.232868 4.128027 5.328944 5.288640 6.506989 6.461450 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:4.5954,-1.894,-1.453;5.7877,-1.248,.247;5.4169,.1188,-1.3978;-4.617,-.3525,-.4022;-2.5502,-1.4136,-.1256;-1.1133,.7858,1.5031;-.7924,2.4723,-.0507;-2.2854,2.6966,-1.8933;-3.3432,-.2801,.2009;-4.5583,-2.7792,-.207;-5.3512,-1.5052,.0637;-3.1533,-2.63,.3657;-2.6193,.9414,-.2925;-1.4832,1.4255,.3819;-2.9712,1.6296,-1.438;.1372,1.1439,2.1309;1.3361,.6239,1.3733;2.5814,1.2314,1.5675;1.2354,-.4724,.5154;3.5972,-.3469,.0586;3.7105,.749,.9188;2.3617,-.9569,-.1459;-1.2303,3.0567,-1.1716;4.8293,-.8441,-.6343;-3.4658,-.2418,1.2944;-5.0625,-3.6371,.2481;-4.4964,-2.949,-1.286;-5.5498,-1.3882,1.138;-6.3014,-1.4904,-.4704;-2.493,-3.4399,.0545;-3.1771,-2.5982,1.4638;.0759,.6712,3.1129;.1954,2.2245,2.2663;-3.8338,1.3189,-2.0154;2.6664,2.0908,2.224;.275,-.9462,.3508;4.6711,1.2273,1.072;2.2723,-1.8035,-.8148;-.6594,3.9111,-1.5208; 0.4104901 0.1104537 0.0999185 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= 1.05D-06 NBF= 1071 NBsUse= 1068 1.00D-06 EigRej= 7.44D-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= 1194 1194 1194 1194 1194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84861816243 -1253.88839910740 -0.039780944964 -1253.92844223970 -0.040043132302 -1253.92897867139 -0.000536431686 -1253.92901384679 -0.000035175403 -1253.92901689925 -0.000003052465 -1253.92901723057 -0.000000331321 -1253.92901728287 -0.000000052297 -1253.92901728487 -0.000000002001 -1253.92901728495 -0.000000000082 -1253.92901728495 0.000000000003 -1253.92901728497 -0.000000000017 -1253.92901728 12 1.248730992471e+03 -7.087641274834e+03 2.511269585908e+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. PT12996S 2024-08-23T14:41:23.000 -24.71971 -24.71478 -24.71463 -19.17785 -19.14042 -19.13884 -14.32468 -14.32008 -10.43056 -10.28920 -10.28201 -10.24617 -10.23618 -10.22443 -10.21783 -10.21659 -10.20399 -10.19895 -10.19801 -10.19188 -10.19142 -10.18527 -10.18284 -10.16703 -1.31684 -1.23285 -1.22727 -1.10061 -1.08154 -1.01226 -0.99061 -0.89466 -0.88158 -0.83009 -0.80637 -0.78093 -0.76338 -0.74146 -0.70005 -0.69888 -0.68099 -0.64936 -0.64260 -0.63209 -0.61620 -0.59820 -0.59385 -0.58558 -0.57065 -0.55425 -0.54886 -0.51806 -0.51009 -0.50093 -0.48583 -0.48019 -0.48000 -0.47420 -0.46666 -0.46154 -0.45874 -0.45707 -0.44846 -0.44334 -0.44233 -0.44176 -0.42810 -0.42578 -0.42101 -0.41869 -0.41198 -0.40104 -0.38809 -0.38264 -0.36837 -0.35910 -0.35539 -0.35427 -0.34904 -0.33166 -0.31176 -0.31094 -0.28627 -0.27751 -0.27471 -0.27182 -0.26926 -0.26614 -0.04717 -0.03825 -0.03608 -0.02603 0.00375 0.01377 0.01617 0.01814 0.02595 0.02855 0.03384 0.03931 0.04216 0.04327 0.04544 0.05139 0.05411 0.05667 0.06156 0.06598 0.06807 0.07339 0.07861 0.08344 0.08531 0.08933 0.09186 0.09781 0.10116 0.10423 0.10532 0.10852 0.11044 0.11611 0.11929 0.12135 0.12356 0.12689 0.12901 0.13440 0.13752 0.13925 0.14245 0.14521 0.14887 0.15202 0.15558 0.16151 0.16215 0.16525 0.16907 0.17385 0.17481 0.17808 0.17907 0.18147 0.18511 0.18815 0.18943 0.19433 0.19583 0.19697 0.20050 0.20356 0.20579 0.20884 0.20998 0.21116 0.21351 0.21735 0.22020 0.22313 0.22556 0.22707 0.22999 0.23158 0.23303 0.23655 0.23821 0.24000 0.24328 0.24632 0.24821 0.25522 0.25820 0.25956 0.26129 0.26275 0.26875 0.27113 0.27174 0.27533 0.27777 0.27786 0.28329 0.28686 0.28902 0.29465 0.29798 0.30038 0.30202 0.30655 0.31030 0.31626 0.31860 0.32304 0.32596 0.32908 0.33393 0.33474 0.33775 0.34317 0.34588 0.34772 0.35315 0.35460 0.35812 0.36233 0.36541 0.36792 0.37031 0.37738 0.37819 0.38211 0.38389 0.38795 0.39629 0.40000 0.40336 0.40514 0.40675 0.40989 0.41368 0.41705 0.42402 0.42818 0.42938 0.43390 0.43908 0.44197 0.44441 0.44860 0.45178 0.45879 0.46429 0.46738 0.47226 0.47658 0.47831 0.48454 0.48512 0.48993 0.49726 0.49891 0.50128 0.50420 0.50757 0.51080 0.51367 0.52291 0.52748 0.53411 0.53620 0.54645 0.55099 0.55213 0.55635 0.56036 0.56463 0.56558 0.56789 0.57370 0.57543 0.57947 0.58760 0.58821 0.59213 0.59415 0.60157 0.60478 0.60577 0.61157 0.61300 0.62015 0.62479 0.63051 0.63492 0.63575 0.63990 0.64083 0.64620 0.65075 0.65820 0.66043 0.66465 0.66877 0.67255 0.67577 0.68024 0.68579 0.68862 0.69404 0.69883 0.69978 0.70447 0.70781 0.70894 0.71746 0.72248 0.72749 0.72946 0.73696 0.74094 0.74351 0.74475 0.74799 0.75137 0.75309 0.76914 0.77028 0.77383 0.78185 0.78825 0.79058 0.79435 0.79818 0.80404 0.80617 0.81518 0.82108 0.82798 0.83144 0.83696 0.83873 0.84288 0.84392 0.85092 0.85988 0.86656 0.86865 0.87586 0.88206 0.88310 0.89100 0.89749 0.90389 0.90748 0.91036 0.91509 0.92112 0.93376 0.93854 0.94262 0.94557 0.96018 0.96406 0.97148 0.97932 0.98418 0.98818 0.99419 0.99722 1.00301 1.00657 1.01866 1.02784 1.03385 1.04122 1.04853 1.05367 1.06413 1.06511 1.06692 1.07279 1.09352 1.10061 1.10808 1.10840 1.11471 1.12376 1.12473 1.13478 1.13827 1.14466 1.14816 1.15244 1.15450 1.16107 1.16341 1.16801 1.17255 1.17698 1.18202 1.18689 1.18859 1.19271 1.19949 1.20052 1.20463 1.20838 1.21152 1.21704 1.21989 1.22324 1.22889 1.23033 1.24415 1.24821 1.24975 1.25639 1.26242 1.27074 1.27256 1.28123 1.28673 1.29065 1.29345 1.29658 1.29946 1.30303 1.30715 1.31613 1.31816 1.32010 1.32627 1.33288 1.33569 1.33757 1.34019 1.34316 1.35235 1.35519 1.35724 1.36146 1.36981 1.37145 1.37554 1.37711 1.38587 1.38795 1.39113 1.39426 1.39768 1.40962 1.41179 1.41623 1.41741 1.42187 1.43110 1.44064 1.44431 1.44851 1.44924 1.45520 1.45665 1.46442 1.47221 1.47820 1.48120 1.48354 1.48845 1.48916 1.49512 1.49703 1.50432 1.50775 1.52028 1.52240 1.52608 1.52941 1.53880 1.54379 1.55045 1.55477 1.56275 1.56924 1.57776 1.58834 1.59085 1.59765 1.61341 1.61635 1.62560 1.63005 1.63701 1.64271 1.64709 1.64982 1.65688 1.66282 1.66718 1.67586 1.68100 1.68946 1.69463 1.69965 1.70805 1.71418 1.72255 1.72346 1.72951 1.73540 1.74243 1.74637 1.75800 1.76111 1.77494 1.78233 1.78682 1.79604 1.80469 1.81123 1.82219 1.83358 1.84070 1.84907 1.85610 1.86219 1.86984 1.88139 1.88524 1.89021 1.89617 1.90847 1.91857 1.93153 1.93762 1.95067 1.95930 1.97663 1.98253 1.99019 1.99438 1.99981 2.00966 2.01785 2.02906 2.03367 2.04670 2.04981 2.05839 2.07164 2.07847 2.08134 2.09227 2.10602 2.10814 2.11318 2.12245 2.13736 2.14723 2.16209 2.16856 2.17113 2.17817 2.18843 2.20023 2.22011 2.22513 2.23341 2.25225 2.25932 2.26621 2.27047 2.27392 2.28398 2.29799 2.30411 2.31369 2.31902 2.33437 2.34278 2.36342 2.36977 2.38039 2.38598 2.40290 2.42246 2.42898 2.43596 2.45432 2.45866 2.47172 2.49630 2.50053 2.51396 2.54023 2.55142 2.55775 2.57060 2.58791 2.59606 2.61879 2.62321 2.63526 2.64432 2.65832 2.67743 2.69257 2.71484 2.73756 2.74647 2.75460 2.75657 2.76577 2.77728 2.78804 2.79434 2.80960 2.82064 2.83193 2.83665 2.84989 2.85370 2.86500 2.87013 2.87814 2.88332 2.89193 2.89836 2.90104 2.90601 2.91148 2.92225 2.93076 2.93625 2.94458 2.95793 2.96111 2.96288 2.97428 2.97955 2.99137 2.99596 2.99725 3.00633 3.01848 3.02367 3.03064 3.03791 3.04126 3.05149 3.06044 3.06667 3.07278 3.08484 3.09204 3.10426 3.10925 3.12414 3.12628 3.13952 3.14638 3.14822 3.16045 3.16193 3.16776 3.17183 3.18758 3.19637 3.20113 3.20775 3.22351 3.22872 3.23805 3.25228 3.25713 3.26830 3.27257 3.27750 3.27961 3.28582 3.28613 3.29442 3.30766 3.31105 3.32109 3.33112 3.34462 3.35244 3.35629 3.36677 3.37001 3.37919 3.38190 3.39558 3.40014 3.40890 3.41856 3.42573 3.43819 3.44457 3.44729 3.46194 3.46617 3.47420 3.48005 3.49187 3.50177 3.50663 3.51137 3.51517 3.52964 3.54570 3.54978 3.56152 3.56761 3.58303 3.59904 3.60433 3.62849 3.63417 3.64275 3.64807 3.65962 3.66124 3.67112 3.68378 3.68603 3.68731 3.69681 3.71068 3.72098 3.73711 3.74646 3.75531 3.76171 3.78067 3.79818 3.81665 3.82817 3.83106 3.85247 3.85555 3.86809 3.88700 3.89022 3.90052 3.91944 3.92760 3.93867 3.95281 3.96198 3.97346 3.98113 3.99688 4.00027 4.00929 4.02076 4.03977 4.05417 4.07927 4.09434 4.11083 4.12281 4.13767 4.14383 4.14546 4.15811 4.17068 4.17484 4.18889 4.19904 4.22356 4.23536 4.24123 4.24589 4.25320 4.26546 4.27287 4.28674 4.30970 4.31677 4.32277 4.33704 4.34187 4.35261 4.36652 4.38650 4.39099 4.39608 4.40021 4.40798 4.41915 4.42550 4.43779 4.45250 4.45546 4.45910 4.46069 4.46974 4.48740 4.49580 4.50700 4.51296 4.52966 4.54123 4.55442 4.56426 4.57816 4.58725 4.58996 4.59972 4.61336 4.62260 4.62698 4.63656 4.63951 4.64296 4.65116 4.65734 4.66335 4.67601 4.68717 4.70128 4.70727 4.71601 4.72037 4.72755 4.74997 4.75453 4.75937 4.76703 4.76933 4.78035 4.79283 4.80053 4.81156 4.81361 4.82569 4.83617 4.84927 4.86692 4.87279 4.87561 4.89486 4.91416 4.93013 4.96256 4.97538 5.00645 5.04980 5.05945 5.06798 5.09500 5.14501 5.15325 5.19341 5.21530 5.22618 5.28951 5.31151 5.32135 5.34023 5.35377 5.38473 5.41321 5.42132 5.42555 5.44328 5.46116 5.48525 5.49028 5.50689 5.52049 5.54039 5.58553 5.59720 5.61659 5.64626 5.65173 5.66647 5.67328 5.69896 5.73085 5.76100 5.77270 5.79990 5.82812 5.84064 5.85663 5.87952 5.88799 5.91488 5.93324 5.94866 5.95484 5.96680 5.98299 5.99144 6.02831 6.05640 6.07421 6.16672 6.17896 6.19429 6.24535 6.37245 6.41300 6.42955 6.44021 6.45748 6.51303 6.51453 6.52531 6.53667 6.55489 6.58400 6.59420 6.59524 6.60365 6.60594 6.61547 6.61836 6.63600 6.64834 6.70033 6.71444 6.71805 6.73243 6.74018 6.76942 6.82970 6.84301 6.84526 6.88912 6.89706 6.92847 7.04500 7.09077 7.09837 7.11511 7.14005 7.16591 7.18043 7.20940 7.23054 7.23244 7.24638 7.25034 7.26762 7.27081 7.29521 7.30440 7.33232 7.35399 7.35757 7.37499 7.38419 7.38756 7.39364 7.40875 7.41434 7.42678 7.42701 7.44256 7.44489 7.46196 7.48329 7.49036 7.51221 7.53612 7.53949 7.55460 7.57910 7.58564 7.59644 7.60443 7.62919 7.64668 7.65817 7.69646 7.70417 7.72616 7.75672 7.78802 7.79928 7.83803 7.86251 7.87173 7.89438 7.89822 7.93350 7.96838 7.97313 7.98098 8.00719 8.04932 8.06281 8.09116 8.09448 8.11508 8.12465 8.15774 8.20257 8.23326 8.25438 8.26314 8.29052 8.33251 8.36330 8.38454 8.43023 8.45235 8.45522 8.47656 8.50957 8.54004 8.60884 8.68272 8.69238 8.85349 8.98838 9.09125 9.12937 9.40129 10.38623 10.42815 10.51202 10.57558 10.67508 10.71990 11.02809 11.12901 11.28560 11.68182 14.45774 14.46149 14.49750 14.50638 14.53589 14.55616 14.57971 14.59022 14.61728 14.95461 14.95778 15.05502 15.06407 15.12022 15.20371 19.28260 19.29052 19.31536 19.33941 19.34850 19.35657 19.36716 19.38375 19.40241 19.43688 19.45512 19.46971 19.61907 19.83699 19.85722 24.02701 24.27312 24.40944 24.42413 24.43258 24.44275 24.53725 24.62132 24.94930 25.01984 25.09715 25.23255 25.37095 25.42442 25.57215 25.79341 36.29123 36.38467 50.26844 50.27921 50.32206 66.97020 67.02466 67.04699 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 -0.551734 -0.471013 -0.472774 -0.748812 -0.702953 -0.645446 -0.970249 -1.015230 0.761318 0.007683 -0.127220 -0.109097 0.207604 0.875858 -0.056555 -0.034264 0.777674 -0.553424 -0.219357 -0.053455 -0.411900 -0.335729 0.662590 1.620516 0.167386 0.154264 0.166948 0.175045 0.151199 0.155519 0.170914 0.189689 0.174220 0.184291 0.153616 0.244825 0.154947 0.152790 0.170317 -0.00000 -4.3242 -2.5214 5.6622 7.5575 -143.4106 -132.0089 -137.0488 26.2257 -2.0794 7.5249 -5.9211 5.4805 0.4406 26.2257 -2.0794 7.5249 -152.9125 -60.0262 23.1632 1.9763 -48.0966 55.3442 23.9769 -12.6069 18.5665 0.3285 -9790.2078 -2244.2646 -1060.2921 537.7897 -18.8086 137.2117 60.4023 -108.6500 99.9338 -1910.7472 -1819.5903 -593.2876 56.1483 -77.0573 57.0380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Single Point Benzpyrimoxan CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.9290173 RMSD=1.538e-09 Dipole=1.7719581,0.9400412,2.1948336 Quadrupole=-4.4267461,4.5383484,-0.1116023,19.2160933,2.2361469,-6.1279407 PG=C01 [X(C16H15F3N2O3)] 0 -4.5393755509 1.9296199299 -1.2069435555 0 -5.6714115392 1.2335806086 0.5143964872 0 -5.3515886099 -0.0875290113 -1.1777864575 0 4.7085575838 0.4011477778 -0.507856823 0 2.6485653312 1.4454302036 -0.1337558823 0 1.2750118902 -0.8025446707 1.4831534606 0 0.9078294632 -2.4486943377 -0.1033301814 0 2.3385820072 -2.6176121889 -2.0004287278 0 3.4560993495 0.3072021686 0.1356046502 0 4.648020778 2.8214728963 -0.2462676063 0 5.4540480701 1.5442870145 -0.0363914563 0 3.2636715171 2.651076029 0.3691795213 0 2.720208656 -0.9039325016 -0.3656095352 0 1.6091912723 -1.4107544404 0.3334875365 0 3.0356546047 -1.5600169052 -1.5401581191 0 0.0477335159 -1.1827049163 2.142895217 0 -1.1779059242 -0.6479939989 1.4401300583 0 -2.4137550114 -1.2659012866 1.6598053566 0 -1.1099628418 0.4710207787 0.6088239976 0 -3.4854182331 0.3474194236 0.2285508061 0 -3.5657940054 -0.7713877511 1.0625307374 0 -2.2596246118 0.9680321866 -0.0011257501 0 1.3096682204 -3.0013042351 -1.2535028728 0 -4.7419199303 0.857393732 -0.4091021123 0 3.615604805 0.2404683379 1.2228924307 0 5.1642646242 3.6692516509 0.2142806714 0 4.5491253987 3.0195488064 -1.3176616196 0 5.6891748955 1.3997002565 1.0271041372 0 6.3857352008 1.5477443597 -0.6023858171 0 2.5904196818 3.4659981278 0.1020308765 0 3.3245385225 2.5902384689 1.4646003986 0 0.1404526635 -0.7358866859 3.1345098478 0 -0.0021647477 -2.266687504 2.2513036057 0 3.8771377596 -1.2303606136 -2.1377364261 0 -2.4735858536 -2.1427581069 2.2956898942 0 -0.1573209309 0.9532374413 0.4247621725 0 -4.5190624454 -1.2577865186 1.2352255531 0 -2.1958020712 1.8323548057 -0.6498284297 0 0.7303508392 -3.8486577111 -1.6058921475