Gaussian 16 GINC-HAMILTON15 APULGAR Optimization CONF3 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 106 106 740 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C20H17F5N2O2)] C1[X(C20H17F5N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 395.2182159999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.54,1.0767,-2.2233;.854,-2.6881,1.2131;1.6592,-1.6741,2.9252;.0975,-.754,1.772;5.1287,.9063,-1.5202;-1.2493,-.8735,-1.8859;1.2101,2.2909,.6536;.0366,-1.0733,-1.4578;-.2621,1.07,-.5808;-2.174,-2.8725,-.8656;-3.2779,-2.4008,.0265;-3.4428,-3.6626,-.7614;-1.8792,-2.1195,-2.1284;.4839,-.0635,-.8275;1.8866,-.1623,-.3511;2.2508,-.8366,.8136;2.8747,.4167,-1.1203;.1016,2.132,.2085;-1.0165,3.1398,.446;3.5871,-.9221,1.1742;1.212,-1.4879,1.6798;-2.4059,2.5664,.4598;4.2062,.3327,-.7559;4.5682,-.3388,.3904;-3.3197,2.8653,-.5446;-2.7906,1.6921,1.4755;-4.5909,2.3066,-.5379;-4.0574,1.1339,1.4851;-4.9621,1.4391,.4763;-1.3032,-3.2906,-.3743;-3.841,-1.526,-.276;-3.1312,-2.476,1.0958;-4.1243,-3.6531,-1.6037;-3.4117,-4.6092,-.2386;-2.8049,-1.8645,-2.6492;-1.2624,-2.7174,-2.8058;-1.2281,1.0053,-.8716;-.9301,3.9058,-.3306;-.7879,3.6379,1.3891;3.8826,-1.4388,2.0753;5.6113,-.3986,.6686;-3.0366,3.5436,-1.3408;-2.0886,1.4436,2.2629;-5.2899,2.5522,-1.3264;-4.3403,.4561,2.2797;-5.952,1.0024,.4842; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499946/Gau-1372228.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499946/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF3 gas 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 19 19 19 19 19 16 16 14 14 12 12 12 12 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 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 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 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 -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 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 17 21 21 21 23 8 13 18 14 14 18 37 11 12 13 30 12 31 32 33 34 35 36 15 16 17 20 21 23 19 22 38 39 24 40 25 26 24 41 27 42 28 43 29 44 29 45 46 1.3282 1.3366 1.3363 1.3376 1.3282 1.3699 1.4171 1.2051 1.2716 1.3792 1.3723 1.0109 1.4957 1.4984 1.4995 1.0837 1.4967 1.0834 1.0819 1.0834 1.0818 1.0923 1.094 1.4847 1.3942 1.3796 1.3868 1.5012 1.383 1.5238 1.5031 1.0942 1.0908 1.3847 1.0799 1.3904 1.3943 1.3769 1.0812 1.3886 1.0836 1.3844 1.0837 1.3853 1.082 1.389 1.082 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 6 14 14 18 11 11 12 12 13 10 10 12 12 31 10 10 11 11 33 6 6 6 10 10 35 8 8 9 14 14 16 15 15 20 1 1 15 7 7 9 18 18 18 22 22 38 16 16 24 2 2 2 3 3 4 19 19 25 5 5 17 20 20 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 6 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 14 18 37 37 13 30 13 30 30 31 32 31 32 32 33 34 33 34 34 10 35 36 35 36 36 9 15 15 16 17 17 20 21 21 15 23 23 9 19 19 22 38 39 38 39 39 24 40 40 3 4 16 4 16 16 25 26 26 17 24 24 23 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 110.0298 111.6692 126.5527 114.3835 117.9201 119.2766 116.3792 119.3286 116.4509 114.6842 118.1444 117.8676 118.4553 118.4642 113.7387 118.2936 118.0757 118.1112 118.6922 113.6649 112.6324 104.6585 109.6257 110.6202 110.967 108.0678 123.4367 116.0069 120.5562 123.166 118.0227 118.7932 119.9197 120.7373 119.3395 119.4074 119.448 121.1416 123.9347 122.018 114.0181 115.301 107.1227 106.4431 110.2791 111.0949 106.1001 120.6371 120.6752 118.6863 106.8491 107.0757 111.9294 106.9191 111.5104 112.2278 121.2519 120.063 118.668 119.3946 120.4656 120.1397 119.3673 120.9693 119.6625 120.7741 119.5851 119.6407 120.689 119.6253 119.6851 120.0549 119.7754 120.1697 120.1578 119.795 120.047 119.6562 120.2185 120.1252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 8 8 8 6 6 18 18 37 37 14 14 37 37 13 13 30 30 13 13 30 30 11 11 11 12 12 12 30 30 30 31 31 32 32 8 8 9 9 14 14 17 17 14 14 16 16 15 15 21 21 15 15 15 20 20 20 1 1 15 15 7 7 7 9 9 9 18 18 38 38 39 39 16 16 40 40 19 19 26 26 19 19 25 25 5 5 17 17 22 22 42 42 22 22 43 43 25 25 44 44 26 26 45 45 6 6 6 6 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 8 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 23 23 23 23 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 14 10 35 36 9 15 8 15 8 15 7 19 7 19 31 32 31 32 33 34 33 34 6 35 36 6 35 36 6 35 36 33 34 33 34 16 17 16 17 20 21 20 21 1 23 1 23 24 40 24 40 2 3 4 2 3 4 5 24 5 24 22 38 39 22 38 39 25 26 25 26 25 26 23 41 23 41 27 42 27 42 28 43 28 43 20 41 20 41 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 -158.6021 70.9035 -168.8683 -53.1707 1.7606 -178.392 172.5572 -7.2835 5.1291 -174.7116 10.3449 -171.5889 177.3794 -4.5545 0.5386 -142.5237 144.8763 1.814 -1.0035 142.4886 -145.5455 -2.0535 72.7021 -44.0298 -163.9674 142.6521 25.9202 -94.0175 -72.2104 171.0577 51.12 -0.2616 -144.469 144.2922 0.0847 -80.9797 97.4508 98.8723 -82.6971 178.0119 -1.3067 -0.4072 -179.7258 2.3583 -178.2709 -179.1408 0.23 0.2521 179.8101 179.5802 -0.8618 81.4724 -158.8893 -38.9568 -97.8502 21.7882 141.7207 -0.444 179.4799 -179.8145 0.1094 -151.0231 85.8305 -27.3404 30.8692 -92.2772 154.5519 -112.0415 66.4319 9.4146 -172.112 126.764 -54.7626 0.0888 179.7353 -179.4778 0.1686 178.5553 -1.5513 0.0611 179.9545 -178.5998 1.115 -0.0872 179.6276 179.6539 0.0028 -0.2692 -179.9203 -0.064 179.8568 -179.9573 -0.0365 0.1161 179.9193 -179.5985 0.2047 0.0909 179.9821 -179.8296 0.0616 -0.117 179.9918 -179.9197 0.189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 769 A 740 A 1180 769 2986.8646026344 46 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= 740 RedAO= T EigKep= 1.47D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 6.82D-07 NBFU= 737 Berny optimization. local minimum Step number 19 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00199 0.00355 0.00772 0.00894 0.01370 0.01509 0.01611 0.01765 0.01837 0.01996 0.02003 0.02080 0.02158 0.02188 0.02219 0.02230 0.02252 0.02254 0.02260 0.02264 0.02272 0.02281 0.02299 0.02321 0.02339 0.02356 0.02361 0.02388 0.02504 0.03157 0.03198 0.03511 0.03703 0.03963 0.04793 0.04879 0.05318 0.05774 0.06092 0.07099 0.10115 0.10396 0.10561 0.10777 0.10970 0.11183 0.11874 0.13741 0.14042 0.15148 0.15785 0.15916 0.15998 0.16000 0.16000 0.16001 0.16003 0.16011 0.16017 0.17389 0.21233 0.21996 0.22003 0.22350 0.22793 0.23475 0.23485 0.23675 0.24555 0.24758 0.24939 0.24994 0.25001 0.25007 0.25040 0.25064 0.25136 0.25989 0.26581 0.26979 0.28216 0.28759 0.30065 0.31931 0.32231 0.32474 0.32730 0.33354 0.33980 0.34363 0.34441 0.34578 0.34745 0.35365 0.35553 0.35572 0.35594 0.35660 0.35753 0.35760 0.35773 0.35784 0.35814 0.35850 0.35937 0.36186 0.42152 0.43032 0.43143 0.44302 0.45378 0.45849 0.47121 0.47623 0.47719 0.48041 0.48205 0.48627 0.48696 0.49870 0.50527 0.52775 0.55837 0.57155 0.58304 0.58912 0.59784 0.62266 0.79568 1.02864 1.04966 -2.58886060e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.53316 2.55996 2.55672 2.55961 2.53616 2.65378 2.72259 2.29288 2.42455 2.61987 2.61269 1.91629 2.84895 2.85455 2.84240 2.04827 2.85267 2.04845 2.04709 2.05007 2.04713 2.06504 2.06830 2.81699 2.64933 2.62236 2.63357 2.85289 2.62459 2.89875 2.85493 2.06910 2.06252 2.62856 2.04283 2.64243 2.64710 2.61385 2.04524 2.63702 2.05108 2.62911 2.05077 2.63185 2.04872 2.63729 2.04854 2.04859 1.91187 1.93178 2.22551 1.97668 2.06232 2.07493 2.03430 2.08491 2.04241 1.99618 2.05195 2.05529 2.06506 2.06821 1.99335 2.05870 2.05829 2.05726 2.07006 1.99254 1.95708 1.80929 1.89560 1.94112 1.94984 1.90511 2.13945 2.02657 2.11708 2.14640 2.07087 2.06570 2.10109 2.10584 2.07626 2.09029 2.07930 2.11352 2.16183 2.12803 1.99298 2.01362 1.85849 1.84038 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0.00004 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 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 0.00019 0.00021 0.00023 0.00026 0.00014 0.00005 0.00037 0.00046 0.00020 0.00029 -0.00016 -0.00011 0.00001 0.00006 -0.00007 -0.00004 -0.00001 0.00002 -0.00007 -0.00009 0.00001 -0.00002 0.00027 0.00021 0.00028 0.00029 0.00023 0.00030 0.00021 0.00016 0.00022 0.00004 0.00005 -0.00001 -0.00000 -0.00052 -0.00043 -0.00060 -0.00052 0.00013 0.00027 0.00005 0.00019 -0.00006 -0.00011 0.00002 -0.00003 -0.00002 -0.00001 -0.00016 -0.00015 -0.00040 -0.00037 -0.00036 -0.00026 -0.00023 -0.00023 -0.00004 -0.00006 0.00000 -0.00002 -0.00024 -0.00025 -0.00023 -0.00029 -0.00030 -0.00028 0.00018 0.00020 0.00017 0.00019 0.00017 0.00019 -0.00002 -0.00002 -0.00003 -0.00003 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 2.53318 2.55997 2.55669 2.55966 2.53616 2.65377 2.72248 2.29289 2.42453 2.61989 2.61268 1.91629 2.84893 2.85455 2.84242 2.04828 2.85267 2.04845 2.04710 2.05007 2.04714 2.06504 2.06831 2.81699 2.64933 2.62232 2.63354 2.85288 2.62462 2.89875 2.85494 2.06910 2.06252 2.62859 2.04283 2.64244 2.64709 2.61383 2.04525 2.63702 2.05108 2.62912 2.05077 2.63186 2.04872 2.63728 2.04854 2.04859 1.91187 1.93174 2.22551 1.97669 2.06234 2.07499 2.03429 2.08490 2.04239 1.99617 2.05200 2.05530 2.06510 2.06821 1.99329 2.05871 2.05831 2.05727 2.07009 1.99250 1.95707 1.80933 1.89564 1.94111 1.94978 1.90510 2.13944 2.02661 2.11705 2.14641 2.07087 2.06569 2.10111 2.10580 2.07628 2.09032 2.07927 2.11353 2.16182 2.12800 1.99302 2.01367 1.85844 1.84036 1.93347 1.94601 1.86279 2.10310 2.09033 2.08969 1.85751 1.86270 1.96245 1.86216 1.94894 1.96309 2.11670 2.09367 2.07169 2.07793 2.10122 2.10403 2.07889 2.12468 2.07959 2.10680 2.08668 2.08970 2.10667 2.08446 2.09201 2.09554 2.09037 2.09727 2.09690 2.09106 2.09521 2.08876 2.09782 2.09661 -2.71633 1.22431 -2.96335 -0.93896 0.02785 -3.12786 2.99690 -0.12985 0.06756 -3.05919 0.16097 -3.00824 3.08123 -0.08799 0.01380 -2.48023 2.51635 0.02233 -0.01120 2.49673 -2.54342 -0.03549 1.25476 -0.76221 -2.89569 2.47459 0.45762 -1.67586 -1.26110 3.00511 0.87164 -0.01028 -2.53529 2.52653 0.00152 -1.35791 1.76074 1.76976 -1.39477 3.11170 -0.02887 -0.00702 3.13559 0.04122 -3.11330 -3.12224 0.00643 0.00319 3.13262 -3.13940 -0.00998 1.37870 -2.81783 -0.72474 -1.76189 0.32477 2.41785 -0.01232 3.12678 -3.14106 -0.00197 -2.66720 1.46306 -0.51183 0.50142 -1.65151 2.65679 -1.78534 1.30451 0.32741 -2.86592 2.39928 -0.79405 0.00139 3.13670 -3.12804 0.00727 3.09049 -0.04968 0.00001 -3.14016 -3.09370 0.03818 -0.00252 3.12935 3.13704 0.00157 -0.00202 -3.13750 0.00121 3.14021 3.14137 -0.00281 0.00382 3.13868 -3.12801 0.00685 0.00007 3.14130 -3.13892 0.00230 -0.00257 3.13939 -3.13741 0.00455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.001614 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.292661e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 17 21 21 21 23 8 13 18 14 14 18 37 11 12 13 30 12 31 32 33 34 35 36 15 16 17 20 21 23 19 22 38 39 24 40 25 26 24 41 27 42 28 43 29 44 29 45 46 1.3405 1.3547 1.353 1.3545 1.3421 1.4043 1.4407 1.2133 1.283 1.3864 1.3826 1.0141 1.5076 1.5106 1.5041 1.0839 1.5096 1.084 1.0833 1.0848 1.0833 1.0928 1.0945 1.4907 1.402 1.3877 1.3936 1.5097 1.3889 1.534 1.5108 1.0949 1.0914 1.391 1.081 1.3983 1.4008 1.3832 1.0823 1.3955 1.0854 1.3913 1.0852 1.3927 1.0841 1.3956 1.084 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 6 14 14 18 11 11 12 12 13 10 10 12 12 31 10 10 11 11 33 6 6 6 10 10 35 8 8 9 14 14 16 15 15 20 1 1 15 7 7 9 18 18 18 22 22 38 16 16 24 2 2 2 3 3 4 19 19 25 5 5 17 20 20 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 6 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 14 18 37 37 13 30 13 30 30 31 32 31 32 32 33 34 33 34 34 10 35 36 35 36 36 9 15 15 16 17 17 20 21 21 15 23 23 9 19 19 22 38 39 38 39 39 24 40 40 3 4 16 4 16 16 25 26 26 17 24 24 23 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 109.5421 110.6827 127.5124 113.2555 118.1622 118.8849 116.5566 119.4565 117.0215 114.3728 117.5681 117.7592 118.3192 118.4994 114.2107 117.9548 117.9311 117.8725 118.6059 114.1639 112.1322 103.6644 108.6098 111.2178 111.7174 109.1549 122.5813 116.1138 121.2999 122.9796 118.652 118.3558 120.3835 120.6555 118.961 119.765 119.135 121.096 123.8637 121.9272 114.1895 115.3719 106.4834 105.4458 110.7798 111.4986 106.7295 120.4991 119.7662 119.731 106.4264 106.7259 112.4412 106.695 111.6638 112.4761 121.279 119.957 118.6992 119.0573 120.39 120.5525 119.1119 121.7363 119.1508 120.7108 119.5579 119.7312 120.7032 119.4307 119.8637 120.0658 119.7697 120.1644 120.1436 119.8087 120.0465 119.6771 120.196 120.1269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 13 8 8 8 6 6 18 18 37 37 14 14 37 37 13 13 30 30 13 13 30 30 11 11 11 12 12 12 30 30 30 31 31 32 32 8 8 9 9 14 14 17 17 14 14 16 16 15 15 21 21 15 15 15 20 20 20 1 1 15 15 7 7 7 9 9 9 18 18 38 38 39 39 16 16 40 40 19 19 26 26 19 19 25 25 5 5 17 17 22 22 42 42 22 22 43 43 25 25 44 44 26 26 45 6 6 6 6 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 8 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 23 23 23 23 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 14 10 35 36 9 15 8 15 8 15 7 19 7 19 31 32 31 32 33 34 33 34 6 35 36 6 35 36 6 35 36 33 34 33 34 16 17 16 17 20 21 20 21 1 23 1 23 24 40 24 40 2 3 4 2 3 4 5 24 5 24 22 38 39 22 38 39 25 26 25 26 25 26 23 41 23 41 27 42 27 42 28 43 28 43 20 41 20 41 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 -155.6455 70.1358 -169.8006 -53.8131 1.5877 -179.2164 171.6888 -7.4662 3.8594 -175.2956 9.2323 -172.3535 176.5406 -5.0452 0.7944 -142.1045 144.1772 1.2783 -0.6381 143.0574 -145.7277 -2.0323 71.8771 -43.6838 -165.9266 141.7672 26.2063 -96.0366 -72.2679 172.1712 49.9283 -0.5915 -145.2646 144.7605 0.0874 -77.773 100.9082 101.434 -79.8848 178.2801 -1.6696 -0.4048 179.6456 2.3652 -178.3727 -178.8919 0.3702 0.1842 179.4865 -179.8653 -0.563 79.0164 -161.4284 -41.5038 -100.934 18.6212 138.5458 -0.7032 179.1549 -179.9698 -0.1117 -152.8052 83.8412 -29.3124 28.7463 -94.6073 152.2391 -102.3031 74.7311 18.7498 -164.2161 137.4591 -45.5067 0.0808 179.7206 -179.2217 0.4181 177.0724 -2.847 0.0019 -179.9175 -177.2555 2.1875 -0.1452 179.2978 179.7379 0.0887 -0.1183 -179.7675 0.0682 179.9199 179.9875 -0.1608 0.2186 179.8328 -179.222 0.3923 0.0038 179.983 -179.8473 0.1318 -0.1461 179.8747 -179.7594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0520518101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 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0.2383212 0.1266063 0.1072221 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= 763 763 763 763 763 MxSgAt= 46 MxSgA2= 46. 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= 740 RedAO= T EigKep= 1.50D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 7.50D-07 NBFU= 737 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= 763 762 762 763 763 MxSgAt= 46 MxSgA2= 46. 1 1.16455135e+00 2.28771904e-01 1.40099608e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 9 9 9 9 9 8 8 7 7 6 6 6 6 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 1 1 -0.001684068 0.006439503 -0.009693420 -0.005201307 -0.014906152 -0.005340219 0.004896496 -0.002616508 0.014357469 -0.013794050 0.008085333 0.002068582 0.008040684 0.005337028 -0.007328823 -0.012815097 0.011967668 -0.004145246 0.013562309 0.002621429 0.006264743 0.012000815 -0.012013725 -0.000915390 -0.004370068 -0.001630616 -0.003334877 0.007404518 -0.001093050 -0.000562825 -0.003975410 0.006767732 0.006914695 -0.005473659 -0.008111495 -0.002344635 -0.006893018 -0.010275205 -0.005195413 0.007078201 0.004773995 0.003777106 -0.002819805 -0.001656761 0.000451559 0.001280771 0.000479129 -0.000545405 0.001770436 -0.002365767 0.002576965 -0.008190951 0.004833627 -0.001107993 -0.001132724 0.004934591 0.000707710 0.002968158 -0.002630709 0.004315821 0.008966081 0.005735036 -0.006143476 0.001259398 0.001762653 0.000373261 -0.003000238 -0.002502573 0.003392575 0.004947670 -0.000986846 0.002842455 0.000947390 0.003003913 -0.004389567 0.002881088 -0.001291882 0.004420031 -0.003363431 0.001101481 -0.004017609 -0.001323363 -0.003435426 0.003671849 -0.004794119 -0.002357394 0.000322220 0.001068874 0.000608570 -0.000129466 0.000002259 0.000817123 -0.000702378 0.000220952 -0.000040282 0.001129902 -0.000541608 0.000361129 -0.001045282 0.000107644 -0.001013475 0.000666006 -0.000562367 0.001429392 0.000099299 0.001935415 0.000475322 -0.000555244 -0.001943013 -0.000952260 -0.001066502 0.000902236 0.000022490 -0.000849527 0.001415673 -0.000701445 0.000940213 -0.001645121 -0.000786768 0.001374049 0.001138350 0.000609510 -0.000769121 0.000470706 0.000742684 -0.000947410 0.001086055 -0.000267744 0.000579911 -0.001059409 0.000363841 -0.001181254 -0.000349535 -0.000971314 0.001082214 -0.001419820 -0.000665783 -0.000017558 0.014906152 0.004703587 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1531.93983191517 -1531.93983536021 -0.000003445043 -1531.93983536176 -0.000000001547 -1531.93983539817 -0.000000036407 -1531.93983540074 -0.000000002574 -1531.93983540103 -0.000000000293 -1531.93983540124 -0.000000000206 -1531.93983540129 -0.000000000053 -1531.93983540129 0.000000000005 -1531.93983540 9 1.526363664997e+03 -9.543920850525e+03 3.511056192171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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) PT207621.100S Tue Oct 8 05:08:14 2024 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 40 41 42 43 44 45 46 F F F F F O O N N C C C C 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 H H -0.150548 -0.030947 -0.100145 -0.019726 -0.163017 0.099536 -0.157000 -0.074452 0.083703 0.096533 -0.348921 -0.384278 -0.369775 -0.064052 0.212916 -0.206112 -0.140071 -0.071833 -0.928467 0.086769 0.411260 0.719261 -0.231690 0.022023 -0.418119 -0.209583 -0.216171 -0.037643 -0.189942 0.177689 0.179788 0.158702 0.136523 0.148782 0.147271 0.165718 0.358115 0.184056 0.210255 0.141824 0.145766 0.116930 0.128196 0.128391 0.125483 0.127001 -0.00000 -24.72319 -24.72202 -24.71769 -24.71567 -24.71553 -19.17368 -19.11422 -14.37040 -14.36811 -10.44315 -10.30102 -10.29190 -10.29133 -10.27291 -10.23439 -10.22930 -10.22811 -10.21436 -10.21302 -10.20492 -10.20132 -10.19389 -10.19330 -10.19265 -10.19174 -10.19152 -10.17968 -10.17812 -10.17311 -1.32775 -1.26406 -1.25032 -1.24094 -1.23666 -1.10323 -1.06835 -0.97252 -0.91222 -0.88583 -0.87718 -0.86033 -0.81431 -0.80404 -0.79662 -0.76674 -0.73451 -0.72755 -0.70972 -0.67679 -0.65943 -0.64973 -0.62799 -0.61974 -0.60897 -0.60755 -0.60694 -0.60620 -0.59701 -0.58582 -0.57194 -0.55346 -0.54371 -0.53931 -0.53135 -0.51216 -0.51071 -0.49891 -0.49136 -0.48714 -0.48442 -0.48170 -0.47723 -0.47628 -0.47304 -0.47015 -0.46132 -0.45513 -0.44833 -0.44508 -0.44208 -0.44069 -0.43811 -0.43222 -0.42792 -0.42501 -0.41847 -0.40602 -0.39964 -0.39015 -0.38795 -0.38612 -0.38233 -0.37236 -0.36972 -0.36510 -0.36013 -0.32589 -0.30785 -0.30239 -0.29942 -0.29191 -0.28253 -0.27685 -0.27523 -0.26039 -0.24858 -0.05788 -0.04671 -0.03764 -0.03619 -0.02720 -0.00771 0.00433 0.00521 0.00993 0.01046 0.01575 0.02461 0.02572 0.02822 0.03439 0.03563 0.03839 0.04218 0.04895 0.05420 0.05483 0.05679 0.06300 0.06385 0.06699 0.07342 0.07422 0.07909 0.08238 0.08397 0.08633 0.08983 0.09497 0.09750 0.09834 0.09954 0.10357 0.10550 0.11251 0.11352 0.11512 0.11919 0.12077 0.12382 0.12609 0.12696 0.13024 0.13296 0.13790 0.13991 0.14356 0.14684 0.14886 0.15053 0.15534 0.15735 0.16174 0.16417 0.16512 0.16761 0.16916 0.17173 0.17379 0.17667 0.17796 0.18047 0.18376 0.18498 0.18796 0.19060 0.19200 0.19463 0.19572 0.19826 0.20069 0.20301 0.20561 0.21019 0.21130 0.21248 0.21495 0.21623 0.21805 0.21971 0.22306 0.22440 0.22657 0.22824 0.23139 0.23242 0.23389 0.23575 0.24037 0.24252 0.24498 0.24853 0.25052 0.25510 0.25794 0.26102 0.26436 0.26677 0.27247 0.27615 0.28006 0.28431 0.28685 0.29283 0.29397 0.29820 0.30185 0.30337 0.30588 0.30878 0.31290 0.31508 0.31759 0.31807 0.32078 0.32164 0.32962 0.33140 0.33402 0.33668 0.34168 0.34210 0.34595 0.34737 0.34892 0.35629 0.35691 0.35982 0.36459 0.36621 0.37081 0.37641 0.37796 0.37999 0.38409 0.39044 0.39369 0.39717 0.40186 0.40369 0.41218 0.41609 0.41988 0.42593 0.43387 0.43982 0.44171 0.44466 0.45422 0.45952 0.46658 0.47192 0.47552 0.47741 0.48763 0.48897 0.49745 0.49960 0.51018 0.51143 0.51361 0.52105 0.52981 0.53217 0.53593 0.53744 0.54046 0.54385 0.54828 0.55405 0.55569 0.56049 0.56730 0.56953 0.57177 0.57813 0.58762 0.59170 0.59556 0.60247 0.60720 0.61525 0.62149 0.62356 0.62982 0.63591 0.63717 0.64703 0.64905 0.65169 0.65945 0.66391 0.66829 0.67243 0.67606 0.67967 0.68321 0.68347 0.69008 0.69180 0.69794 0.69975 0.70287 0.70512 0.71154 0.71604 0.72293 0.72602 0.73189 0.73632 0.73888 0.74057 0.74434 0.75199 0.75590 0.76254 0.76736 0.76871 0.77508 0.78164 0.78485 0.79098 0.79521 0.80036 0.80595 0.81528 0.82253 0.83139 0.83541 0.84011 0.84314 0.84532 0.84870 0.85630 0.86783 0.87407 0.87999 0.88868 0.90124 0.90330 0.91988 0.92786 0.92944 0.94627 0.94917 0.96316 0.96403 0.97765 0.98665 0.99368 0.99704 1.00632 1.01714 1.01831 1.02790 1.03028 1.03972 1.04230 1.04611 1.05753 1.06254 1.06906 1.08401 1.08956 1.09560 1.10323 1.10829 1.11438 1.12071 1.13778 1.14219 1.15153 1.15937 1.16946 1.17967 1.18898 1.19736 1.21892 1.22581 1.23669 1.24000 1.26058 1.26871 1.28612 1.29659 1.29706 1.30661 1.32061 1.33026 1.34149 1.35281 1.36405 1.37059 1.38503 1.40371 1.41078 1.41663 1.42617 1.42928 1.43046 1.43778 1.44645 1.45611 1.45921 1.46528 1.46766 1.46994 1.48429 1.48847 1.49479 1.49670 1.50377 1.50794 1.51373 1.51663 1.52267 1.52919 1.53047 1.53898 1.54258 1.54482 1.54778 1.55238 1.56651 1.56957 1.57750 1.58265 1.58851 1.59812 1.60246 1.60485 1.61153 1.61474 1.62139 1.62388 1.63709 1.64933 1.65199 1.66052 1.66509 1.66605 1.67509 1.67889 1.68922 1.69447 1.69566 1.71026 1.72523 1.72699 1.73425 1.73504 1.74558 1.74893 1.75871 1.76635 1.76912 1.77731 1.78857 1.79755 1.80714 1.81457 1.82261 1.82410 1.83025 1.83688 1.84379 1.84830 1.86023 1.86516 1.87973 1.88677 1.89399 1.90205 1.90561 1.90877 1.91499 1.91903 1.92342 1.93305 1.93842 1.94174 1.94910 1.95137 1.95250 1.97182 1.98446 1.98925 1.99641 2.00790 2.01445 2.02085 2.03081 2.03918 2.05075 2.06007 2.07053 2.08071 2.09162 2.09340 2.10725 2.13171 2.14388 2.15134 2.15539 2.16761 2.18143 2.18655 2.21418 2.21913 2.23341 2.23393 2.23787 2.25522 2.25822 2.28638 2.29032 2.29623 2.30646 2.31542 2.32000 2.34441 2.34494 2.35217 2.37219 2.38590 2.40261 2.41276 2.41998 2.42125 2.44756 2.45480 2.46524 2.47470 2.49970 2.52520 2.53184 2.55585 2.55870 2.57239 2.58904 2.61852 2.62431 2.64200 2.64522 2.65288 2.65706 2.67261 2.67564 2.68449 2.68785 2.69315 2.70376 2.71697 2.73139 2.74442 2.74997 2.75699 2.76599 2.76914 2.77485 2.78235 2.79116 2.79454 2.79856 2.81880 2.82971 2.83355 2.84567 2.85221 2.86015 2.86832 2.88023 2.88152 2.88977 2.90253 2.90907 2.91245 2.92703 2.93273 2.93665 2.94788 2.95353 2.95923 2.96458 2.97216 2.98973 2.99180 3.01016 3.01751 3.03145 3.05585 3.08028 3.08361 3.10364 3.12081 3.12926 3.13487 3.14513 3.16769 3.17720 3.19411 3.20122 3.23631 3.24096 3.29241 3.31013 3.34420 3.35450 3.36670 3.38110 3.39388 3.41333 3.46542 3.47760 3.49544 3.50559 3.52732 3.54837 3.56056 3.60647 3.61549 3.63067 3.63622 3.65444 3.69762 3.71431 3.71617 3.74996 3.75366 3.76392 3.76748 3.77492 3.78352 3.78616 3.80263 3.83592 3.84357 3.85376 3.86794 3.87625 3.91291 3.92001 3.94251 3.94682 3.95137 3.97799 3.98667 4.00291 4.02128 4.02597 4.04377 4.05576 4.06633 4.09459 4.11872 4.13154 4.14398 4.14667 4.15772 4.16338 4.17132 4.20160 4.23019 4.36712 4.41620 4.43702 4.51907 4.66034 4.70369 4.80786 4.83126 4.84519 4.85597 4.94584 4.95058 4.95857 5.04502 5.11885 5.13725 5.30274 5.48576 5.74209 5.83940 6.30814 6.34251 6.36280 6.38800 6.40066 6.41167 6.43097 6.44735 6.50691 6.51908 6.52188 6.68548 6.77046 6.77434 6.83473 23.47406 23.60274 23.62666 23.85463 23.85846 23.87858 23.89175 23.90166 23.91225 23.91565 23.93813 23.95581 23.97297 23.99980 24.02440 24.06777 24.07880 24.08440 24.15121 24.18102 35.56040 35.66380 49.93699 50.03350 66.77203 66.77802 66.78688 66.82948 66.83836 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 40 41 42 43 44 45 46 F F F F F O O N N C C C C 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 H H -0.155408 -0.037232 -0.109817 -0.019205 -0.165525 0.079124 -0.175768 -0.089841 0.053651 0.069886 -0.353442 -0.374960 -0.387349 -0.019905 0.307216 -0.168828 -0.193969 -0.048987 -0.942115 0.057519 0.408246 0.782774 -0.241698 0.006067 -0.405464 -0.247945 -0.209867 -0.066919 -0.181614 0.184773 0.192439 0.160576 0.136591 0.148957 0.151623 0.169841 0.363504 0.190585 0.206023 0.146093 0.149519 0.119059 0.123310 0.130447 0.128750 0.129284 -0.00000 1.11860635e+00 2.62707337e-01 1.58187490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8432 0.6677 0.4021 2.9481 -149.3580 -167.8624 -168.4044 -7.1771 -8.9575 0.8864 12.5169 -5.9875 -6.5295 -7.1771 -8.9575 0.8864 -79.7416 10.8881 6.6014 7.0059 50.5853 18.6614 3.7869 12.1784 -12.6446 7.6363 -7875.7570 -3616.8197 -1726.3411 -37.7793 -295.2762 51.8997 121.3843 7.0598 58.8115 -2126.7408 -1658.4366 -903.4929 70.3808 -43.8653 13.1410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-HAMILTON15 APULGAR Optimization CONF3 gas EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] 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 0 0 0 0 0 0 0 395.2182159999997 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Optimization CONF3 gas 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 40 41 42 43 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 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 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 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 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 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 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 17 21 21 21 23 8 13 18 14 14 18 37 11 12 13 30 12 31 32 33 34 35 36 15 16 17 20 21 23 19 22 38 39 24 40 25 26 24 41 27 42 28 43 29 44 29 45 46 1.3405 1.3547 1.353 1.3545 1.3421 1.4043 1.4407 1.2133 1.283 1.3864 1.3826 1.0141 1.5076 1.5106 1.5041 1.0839 1.5096 1.084 1.0833 1.0848 1.0833 1.0928 1.0945 1.4907 1.402 1.3877 1.3936 1.5097 1.3889 1.534 1.5108 1.0949 1.0914 1.391 1.081 1.3983 1.4008 1.3832 1.0823 1.3955 1.0854 1.3913 1.0852 1.3927 1.0841 1.3956 1.084 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 6 14 14 18 11 11 12 12 13 10 10 12 12 31 10 10 11 11 33 6 6 6 10 10 35 8 8 9 14 14 16 15 15 20 1 1 15 7 7 9 18 18 18 22 22 38 16 16 24 2 2 2 3 3 4 19 19 25 5 5 17 20 20 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 6 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 14 18 37 37 13 30 13 30 30 31 32 31 32 32 33 34 33 34 34 10 35 36 35 36 36 9 15 15 16 17 17 20 21 21 15 23 23 9 19 19 22 38 39 38 39 39 24 40 40 3 4 16 4 16 16 25 26 26 17 24 24 23 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 109.5421 110.6827 127.5124 113.2555 118.1622 118.8849 116.5566 119.4565 117.0215 114.3728 117.5681 117.7592 118.3192 118.4994 114.2107 117.9548 117.9311 117.8725 118.6059 114.1639 112.1322 103.6644 108.6098 111.2178 111.7174 109.1549 122.5813 116.1138 121.2999 122.9796 118.652 118.3558 120.3835 120.6555 118.961 119.765 119.135 121.096 123.8637 121.9272 114.1895 115.3719 106.4834 105.4458 110.7798 111.4986 106.7295 120.4991 119.7662 119.731 106.4264 106.7259 112.4412 106.695 111.6638 112.4761 121.279 119.957 118.6992 119.0573 120.39 120.5525 119.1119 121.7363 119.1508 120.7108 119.5579 119.7312 120.7032 119.4307 119.8637 120.0658 119.7697 120.1644 120.1436 119.8087 120.0465 119.6771 120.196 120.1269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 8 8 8 6 6 18 18 37 37 14 14 37 37 13 13 30 30 13 13 30 30 11 11 11 12 12 12 30 30 30 31 31 32 32 8 8 9 9 14 14 17 17 14 14 16 16 15 15 21 21 15 15 15 20 20 20 1 1 15 15 7 7 7 9 9 9 18 18 38 38 39 39 16 16 40 40 19 19 26 26 19 19 25 25 5 5 17 17 22 22 42 42 22 22 43 43 25 25 44 44 26 26 45 45 6 6 6 6 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 8 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 23 23 23 23 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 14 10 35 36 9 15 8 15 8 15 7 19 7 19 31 32 31 32 33 34 33 34 6 35 36 6 35 36 6 35 36 33 34 33 34 16 17 16 17 20 21 20 21 1 23 1 23 24 40 24 40 2 3 4 2 3 4 5 24 5 24 22 38 39 22 38 39 25 26 25 26 25 26 23 41 23 41 27 42 27 42 28 43 28 43 20 41 20 41 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 -155.6455 70.1358 -169.8006 -53.8131 1.5877 -179.2164 171.6888 -7.4662 3.8594 -175.2956 9.2323 -172.3535 176.5406 -5.0452 0.7944 -142.1045 144.1772 1.2783 -0.6381 143.0574 -145.7277 -2.0323 71.8771 -43.6838 -165.9266 141.7672 26.2063 -96.0366 -72.2679 172.1712 49.9283 -0.5915 -145.2646 144.7605 0.0874 -77.773 100.9082 101.434 -79.8848 178.2801 -1.6696 -0.4048 179.6456 2.3652 -178.3727 -178.8919 0.3702 0.1842 179.4865 -179.8653 -0.563 79.0164 -161.4284 -41.5038 -100.934 18.6212 138.5458 -0.7032 179.1549 -179.9698 -0.1117 -152.8052 83.8412 -29.3124 28.7463 -94.6073 152.2391 -102.3031 74.7311 18.7498 -164.2161 137.4591 -45.5067 0.0808 179.7206 -179.2217 0.4181 177.0724 -2.847 0.0019 -179.9175 -177.2555 2.1875 -0.1452 179.2978 179.7379 0.0887 -0.1183 -179.7675 0.0682 179.9199 179.9875 -0.1608 0.2186 179.8328 -179.222 0.3923 0.0038 179.983 -179.8473 0.1318 -0.1461 179.8747 -179.7594 0.2614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00160 0.00241 0.00340 0.00440 0.00684 0.00820 0.01250 0.01303 0.01495 0.01670 0.01682 0.01706 0.01722 0.01752 0.01762 0.01857 0.02018 0.02057 0.02105 0.02212 0.02345 0.02390 0.02510 0.02641 0.02716 0.02761 0.02817 0.02872 0.02878 0.03175 0.03189 0.03239 0.03338 0.03580 0.04531 0.04610 0.04737 0.05396 0.05834 0.05890 0.06094 0.06937 0.07569 0.08340 0.08689 0.09860 0.10741 0.11024 0.11596 0.11906 0.12109 0.12250 0.12260 0.12299 0.12327 0.12745 0.12785 0.13244 0.15248 0.16533 0.16613 0.16928 0.18035 0.18178 0.18202 0.18834 0.19140 0.19375 0.19431 0.19738 0.20678 0.20967 0.21710 0.21859 0.22257 0.22913 0.23572 0.24048 0.24176 0.24350 0.25232 0.26348 0.26585 0.27949 0.28306 0.28488 0.29340 0.30878 0.31912 0.32723 0.33106 0.33178 0.33250 0.33738 0.34059 0.34799 0.34914 0.35138 0.35163 0.35409 0.35435 0.35536 0.35544 0.35557 0.35590 0.35750 0.35857 0.36127 0.36538 0.37582 0.38058 0.39497 0.40925 0.41331 0.41810 0.42252 0.45061 0.45859 0.46196 0.46372 0.46719 0.47143 0.47727 0.49711 0.50402 0.50548 0.51803 0.53087 0.62502 0.82823 0.83622 Angle between quadratic step and forces= 77.21 degrees. 1 2 0.00049002 0.00000010 0.00000006 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 R42 R43 R44 R45 R46 R47 R48 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.53316 2.55996 2.55672 2.55961 2.53616 2.65378 2.72259 2.29288 2.42455 2.61987 2.61269 1.91629 2.84895 2.85455 2.84240 2.04827 2.85267 2.04845 2.04709 2.05007 2.04713 2.06504 2.06830 2.81699 2.64933 2.62236 2.63357 2.85289 2.62459 2.89875 2.85493 2.06910 2.06252 2.62856 2.04283 2.64243 2.64710 2.61385 2.04524 2.63702 2.05108 2.62911 2.05077 2.63185 2.04872 2.63729 2.04854 2.04859 1.91187 1.93178 2.22551 1.97668 2.06232 2.07493 2.03430 2.08491 2.04241 1.99618 2.05195 2.05529 2.06506 2.06821 1.99335 2.05870 2.05829 2.05726 2.07006 1.99254 1.95708 1.80929 1.89560 1.94112 1.94984 1.90511 2.13945 2.02657 2.11708 2.14640 2.07087 2.06570 2.10109 2.10584 2.07626 2.09029 2.07930 2.11352 2.16183 2.12803 1.99298 2.01362 1.85849 1.84038 1.93347 1.94602 1.86278 2.10311 2.09031 2.08970 1.85749 1.86272 1.96247 1.86218 1.94890 1.96308 2.11672 2.09365 2.07169 2.07794 2.10120 2.10404 2.07890 2.12470 2.07957 2.10680 2.08668 2.08970 2.10667 2.08446 2.09202 2.09554 2.09038 2.09726 2.09690 2.09106 2.09521 2.08876 2.09782 2.09661 -2.71653 1.22410 -2.96358 -0.93922 0.02771 -3.12792 2.99653 -0.13031 0.06736 -3.05949 0.16113 -3.00814 3.08122 -0.08806 0.01386 -2.48019 2.51637 0.02231 -0.01114 2.49682 -2.54343 -0.03547 1.25449 -0.76243 -2.89597 2.47430 0.45739 -1.67615 -1.26131 3.00495 0.87141 -0.01032 -2.53534 2.52655 0.00153 -1.35740 1.76118 1.77036 -1.39425 3.11158 -0.02914 -0.00706 3.13541 0.04128 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0.2383212 0.1266063 0.1072221 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= 740 RedAO= T EigKep= 1.50D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 7.50D-07 NBFU= 737 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= 763 763 763 763 763 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.93983540126 -1531.93983540 1 1.526363663668e+03 -9.543920845475e+03 3.511056188450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14276 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.45% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.69D-14 1.00D-09 XBig12= 2.90D+02 5.06D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.69D-14 1.00D-09 XBig12= 6.43D+01 1.02D+00. 138 vectors produced by pass 2 Test12= 6.69D-14 1.00D-09 XBig12= 6.78D-01 4.65D-02. 138 vectors produced by pass 3 Test12= 6.69D-14 1.00D-09 XBig12= 3.52D-03 6.17D-03. 138 vectors produced by pass 4 Test12= 6.69D-14 1.00D-09 XBig12= 1.11D-05 2.94D-04. 133 vectors produced by pass 5 Test12= 6.69D-14 1.00D-09 XBig12= 1.78D-08 1.03D-05. 56 vectors produced by pass 6 Test12= 6.69D-14 1.00D-09 XBig12= 2.36D-11 4.41D-07. 3 vectors produced by pass 7 Test12= 6.69D-14 1.00D-09 XBig12= 3.36D-14 1.60D-08. 1 vectors produced by pass 8 Test12= 6.69D-14 1.00D-09 XBig12= 4.13D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 883 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.234 26.829 234.582 -18.157 7.239 215.183 427.794 48.119 359.339 -40.267 27.801 370.087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT133768S Tue Oct 8 15:28:23 2024 -24.72319 -24.72202 -24.71769 -24.71567 -24.71553 -19.17368 -19.11422 -14.37040 -14.36811 -10.44315 -10.30102 -10.29190 -10.29133 -10.27291 -10.23439 -10.22930 -10.22811 -10.21436 -10.21302 -10.20492 -10.20132 -10.19389 -10.19330 -10.19265 -10.19174 -10.19152 -10.17968 -10.17812 -10.17311 -1.32775 -1.26406 -1.25032 -1.24094 -1.23666 -1.10323 -1.06835 -0.97252 -0.91222 -0.88583 -0.87718 -0.86033 -0.81431 -0.80404 -0.79662 -0.76674 -0.73451 -0.72755 -0.70972 -0.67679 -0.65943 -0.64973 -0.62799 -0.61974 -0.60897 -0.60755 -0.60694 -0.60620 -0.59701 -0.58582 -0.57194 -0.55346 -0.54371 -0.53931 -0.53135 -0.51216 -0.51071 -0.49891 -0.49136 -0.48714 -0.48442 -0.48170 -0.47723 -0.47628 -0.47304 -0.47015 -0.46132 -0.45513 -0.44833 -0.44508 -0.44208 -0.44069 -0.43811 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1.68922 1.69447 1.69566 1.71026 1.72523 1.72699 1.73425 1.73504 1.74558 1.74893 1.75871 1.76635 1.76912 1.77731 1.78857 1.79755 1.80714 1.81457 1.82261 1.82410 1.83025 1.83688 1.84379 1.84830 1.86023 1.86516 1.87973 1.88677 1.89399 1.90205 1.90561 1.90877 1.91499 1.91903 1.92342 1.93305 1.93842 1.94174 1.94910 1.95137 1.95250 1.97182 1.98446 1.98925 1.99641 2.00790 2.01445 2.02085 2.03081 2.03918 2.05075 2.06007 2.07053 2.08071 2.09162 2.09340 2.10725 2.13171 2.14388 2.15134 2.15539 2.16761 2.18143 2.18655 2.21418 2.21913 2.23341 2.23393 2.23787 2.25522 2.25822 2.28638 2.29032 2.29623 2.30646 2.31542 2.32000 2.34441 2.34494 2.35217 2.37219 2.38590 2.40261 2.41276 2.41998 2.42125 2.44756 2.45480 2.46524 2.47470 2.49970 2.52520 2.53184 2.55585 2.55870 2.57239 2.58904 2.61852 2.62431 2.64200 2.64522 2.65288 2.65706 2.67261 2.67564 2.68449 2.68785 2.69315 2.70376 2.71697 2.73139 2.74442 2.74997 2.75699 2.76599 2.76914 2.77485 2.78235 2.79116 2.79454 2.79856 2.81880 2.82971 2.83355 2.84567 2.85221 2.86015 2.86832 2.88023 2.88152 2.88977 2.90253 2.90907 2.91245 2.92703 2.93273 2.93665 2.94788 2.95353 2.95923 2.96458 2.97216 2.98973 2.99180 3.01016 3.01751 3.03145 3.05585 3.08028 3.08361 3.10364 3.12081 3.12926 3.13487 3.14513 3.16769 3.17720 3.19411 3.20122 3.23631 3.24096 3.29241 3.31013 3.34420 3.35450 3.36670 3.38110 3.39388 3.41333 3.46542 3.47760 3.49544 3.50559 3.52732 3.54837 3.56056 3.60647 3.61549 3.63067 3.63622 3.65444 3.69762 3.71431 3.71617 3.74996 3.75366 3.76392 3.76748 3.77492 3.78352 3.78616 3.80263 3.83592 3.84357 3.85376 3.86794 3.87625 3.91291 3.92001 3.94251 3.94682 3.95137 3.97799 3.98667 4.00291 4.02128 4.02597 4.04377 4.05576 4.06633 4.09459 4.11872 4.13154 4.14398 4.14667 4.15772 4.16338 4.17132 4.20160 4.23019 4.36712 4.41620 4.43702 4.51907 4.66034 4.70369 4.80786 4.83126 4.84519 4.85597 4.94584 4.95058 4.95857 5.04502 5.11885 5.13725 5.30274 5.48576 5.74209 5.83940 6.30814 6.34251 6.36280 6.38800 6.40066 6.41167 6.43097 6.44735 6.50691 6.51908 6.52188 6.68548 6.77046 6.77434 6.83473 23.47406 23.60274 23.62666 23.85463 23.85846 23.87858 23.89175 23.90166 23.91225 23.91565 23.93813 23.95581 23.97297 23.99980 24.02440 24.06777 24.07880 24.08440 24.15121 24.18102 35.56040 35.66380 49.93699 50.03350 66.77203 66.77802 66.78688 66.82948 66.83836 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 40 41 42 43 44 45 46 F F F F F O O N N C C C C 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 H H -0.155408 -0.037233 -0.109817 -0.019205 -0.165525 0.079124 -0.175768 -0.089841 0.053650 0.069886 -0.353442 -0.374960 -0.387349 -0.019905 0.307215 -0.168828 -0.193969 -0.048987 -0.942115 0.057520 0.408246 0.782774 -0.241698 0.006067 -0.405464 -0.247945 -0.209867 -0.066919 -0.181614 0.184773 0.192439 0.160576 0.136591 0.148957 0.151623 0.169841 0.363504 0.190585 0.206023 0.146093 0.149519 0.119059 0.123310 0.130447 0.128750 0.129284 -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 25 26 27 28 29 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C -0.155408 -0.037233 -0.109817 -0.019205 -0.165525 0.079124 -0.175768 -0.089841 0.417155 0.254658 -0.000427 -0.089412 -0.065884 -0.019905 0.307215 -0.168828 -0.193969 -0.048987 -0.545507 0.203613 0.408246 0.782774 -0.241698 0.155586 -0.286406 -0.124635 -0.079419 0.061831 -0.052330 -0.00000 1.11860642e+00 2.62708648e-01 1.58186974e-01 3.07233517e+02 2.68293250e+01 2.34581844e+02 -1.81570545e+01 7.23919094e+00 2.15182932e+02 -3.5465 -0.5725 -0.0009 0.0004 0.0006 2.7931 9.7947 19.1949 26.1707 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7462 19.1371 26.1473 31.2759 38.1163 50.3201 50.8276 53.4121 60.1215 63.8070 81.7337 87.2925 106.7576 147.8113 153.3668 174.1927 209.2844 222.4223 229.4704 271.5871 289.9609 292.2766 295.8786 324.0687 337.3693 349.7609 365.0990 379.6594 393.6417 411.8926 418.6427 436.7055 488.1288 490.8497 530.7891 542.0315 552.5559 578.0262 584.6050 610.1877 623.0602 635.4049 649.4582 654.1645 685.2274 690.8148 714.5370 716.3813 735.5517 763.7179 772.6508 781.1336 785.0582 811.2276 838.7198 845.5295 850.1364 859.7822 896.2676 912.0672 931.0672 933.0173 938.3919 952.0419 966.0683 972.0557 990.0175 1005.9695 1009.8879 1010.6525 1017.5330 1041.6536 1051.6439 1059.0516 1074.7198 1103.7472 1106.7257 1109.1301 1138.1840 1148.7354 1169.6742 1191.3703 1192.1008 1196.1332 1208.4452 1212.8387 1213.3484 1221.1820 1225.5979 1228.2373 1297.0511 1306.1112 1322.4587 1324.9530 1334.3635 1339.0609 1362.9531 1365.6849 1374.2600 1426.3266 1466.6601 1472.9557 1480.6075 1483.4212 1493.6225 1506.3671 1514.8571 1526.9823 1534.1502 1622.2381 1630.2649 1644.3247 1658.6050 1684.7380 1766.7587 3034.4892 3043.8190 3090.1099 3098.7452 3113.9764 3121.9567 3155.4615 3158.4924 3164.3496 3169.0051 3179.5233 3190.0689 3193.3589 3202.0480 3209.8063 3218.5860 3548.6444 6.4398 5.4580 4.2832 4.9572 4.3584 10.3169 5.4754 6.2993 7.8376 4.4102 8.9193 4.6106 4.6170 8.2148 6.7337 9.1203 5.7967 5.3787 5.1039 8.0550 17.6059 7.0287 6.0962 9.2485 2.3678 7.0247 7.8325 3.3068 9.0477 2.8553 3.8768 4.1161 4.0766 7.4279 7.5104 4.8565 3.8204 9.0141 5.7104 6.7009 5.0321 6.3291 6.5671 4.7196 1.6186 4.6633 2.2122 2.0774 9.6403 5.7808 3.7888 1.3241 3.0456 1.7466 1.4922 2.4198 2.0209 1.2528 4.8243 4.4479 1.7728 2.2551 1.9668 2.4868 1.3465 5.2038 1.3786 4.4949 1.4846 2.3017 6.2122 2.0803 2.2087 2.0461 1.3543 5.7628 1.7145 4.7101 1.1302 4.2435 2.3497 1.1864 1.3949 1.6494 1.9513 1.2091 2.4042 2.3128 1.8441 2.0254 2.1900 1.2037 1.5663 7.3910 10.0474 4.3632 1.2868 1.3268 4.9484 1.4846 1.1145 1.0904 1.1238 2.1287 5.8297 2.0268 1.3462 2.2069 3.7054 5.4126 8.4864 5.4550 8.4638 7.4767 10.1588 1.0597 1.0648 1.1055 1.0979 1.0527 1.0567 1.0872 1.0880 1.0906 1.0903 1.0940 1.0982 1.1188 1.0900 1.1153 1.0945 1.0758 0.0004 0.0012 0.0017 0.0029 0.0037 0.0154 0.0083 0.0106 0.0167 0.0106 0.0351 0.0207 0.0310 0.1057 0.0933 0.1630 0.1496 0.1568 0.1583 0.3501 0.8721 0.3538 0.3144 0.5723 0.1588 0.5063 0.6151 0.2808 0.8260 0.2854 0.4003 0.4625 0.5723 1.0544 1.2467 0.8407 0.6873 1.7745 1.1499 1.4700 1.1510 1.5055 1.6320 1.1900 0.4478 1.3112 0.6655 0.6281 3.0730 1.9866 1.3326 0.4760 1.1059 0.6772 0.6185 1.0193 0.8605 0.5457 2.2833 2.1800 0.9055 1.1566 1.0204 1.3280 0.7404 2.8970 0.7961 2.6800 0.8921 1.3852 3.7896 1.3299 1.4392 1.3521 0.9216 4.1364 1.2373 3.4139 0.8627 3.2992 1.8941 0.9922 1.1680 1.3904 1.6790 1.0479 2.0854 2.0321 1.6321 1.8002 2.1708 1.2098 1.6140 7.6446 10.5402 4.6096 1.4084 1.4580 5.5062 1.7795 1.4125 1.3939 1.4515 2.7599 7.6626 2.7097 1.8201 3.0318 5.1383 8.3924 13.2890 8.6901 13.7184 12.5033 18.6831 5.7489 5.8127 6.2198 6.2114 6.0142 6.0681 6.3782 6.3949 6.4342 6.4512 6.5163 6.5846 6.7219 6.5849 6.7703 6.6805 7.9816 0.1059 0.0905 0.2781 0.1141 0.3571 0.2353 1.2694 1.7108 3.6549 0.3176 0.6129 0.6990 0.3203 1.4373 1.9099 1.2694 0.3676 2.1831 0.9573 2.5004 0.3905 2.8320 5.8673 0.2937 1.0666 0.0752 4.1549 3.4721 1.7172 0.0107 6.3441 10.8133 15.1537 2.4165 0.1314 14.8938 4.6439 4.8411 5.9417 11.0190 3.1246 0.7600 20.3348 3.4623 15.9274 32.1730 30.3349 65.0777 4.1856 3.6884 10.4227 0.1208 15.9627 5.0094 37.6275 21.1473 9.1572 0.5439 66.3477 44.4742 0.2595 6.6690 2.2671 39.0371 1.7697 30.9912 0.1095 96.3338 3.5201 68.2913 5.1804 45.4203 2.6716 87.1204 0.9845 242.9912 28.7163 188.2901 1.0015 131.5545 9.8302 0.9802 1.5533 36.0313 7.7641 7.1316 91.6598 1.0819 4.9460 46.4557 15.5522 8.0632 2.6995 345.2234 7.4841 0.1412 0.7019 34.4668 199.9077 17.8628 22.7200 4.5325 5.3822 12.5719 162.1378 197.5424 3.5862 10.7464 59.3262 1.6851 13.4691 8.1876 53.4864 159.7514 402.0291 53.7554 8.6376 13.6896 2.6374 24.9686 6.4118 4.5695 1.7637 1.3880 5.1934 18.4535 9.7280 2.7706 0.3467 12.9306 0.4250 100.7054 -0.08 0.06 -0.05 0.09 -0.07 0.05 0.12 -0.10 0.05 0.07 -0.11 -0.01 -0.06 0.09 0.02 -0.03 -0.02 -0.08 -0.01 -0.05 -0.09 -0.02 -0.02 -0.05 -0.01 -0.03 -0.07 -0.01 -0.03 -0.09 0.02 -0.02 -0.12 -0.01 -0.02 -0.13 -0.04 -0.02 -0.09 -0.01 -0.02 -0.05 -0.00 -0.01 -0.01 0.04 -0.03 0.03 -0.03 0.04 -0.01 -0.01 -0.04 -0.08 0.00 -0.02 -0.08 0.05 -0.02 0.07 0.08 -0.08 0.03 -0.02 0.04 0.02 -0.02 0.05 0.02 0.02 0.02 0.06 0.07 0.09 0.08 -0.12 0.04 0.07 0.06 0.14 0.17 -0.14 0.09 0.17 -0.05 0.14 0.22 0.00 -0.03 -0.07 0.02 -0.02 -0.14 0.05 -0.02 -0.12 -0.03 -0.02 -0.14 0.00 -0.02 -0.12 -0.05 -0.03 -0.11 -0.05 -0.02 -0.08 -0.01 -0.02 -0.07 0.06 0.02 -0.14 -0.03 -0.09 -0.11 0.09 -0.04 0.10 0.03 0.03 0.09 0.15 0.09 0.04 -0.19 -0.00 0.02 0.13 0.18 0.22 -0.22 0.09 0.20 -0.06 0.17 0.30 -0.01 -0.06 0.07 -0.05 0.08 -0.11 0.03 0.09 -0.07 0.03 0.12 -0.10 0.00 -0.09 0.13 -0.03 0.02 -0.05 0.03 0.01 -0.02 -0.02 0.02 -0.02 -0.01 -0.00 -0.07 -0.00 -0.04 0.07 -0.06 -0.15 0.10 0.04 -0.11 0.16 -0.00 0.03 0.02 -0.01 0.01 -0.03 -0.00 0.01 -0.01 0.01 0.04 -0.03 -0.00 -0.03 0.05 0.01 -0.01 -0.07 0.01 -0.05 -0.16 0.02 0.03 0.00 0.01 0.08 -0.08 0.00 -0.02 -0.07 0.00 -0.04 0.08 0.01 -0.01 0.05 0.02 0.11 -0.08 -0.02 -0.12 0.04 0.02 0.13 0.01 -0.02 -0.10 0.13 -0.00 0.03 0.11 0.00 -0.01 0.06 -0.10 -0.16 0.08 -0.10 -0.19 0.09 0.07 -0.11 0.19 0.07 -0.13 0.21 -0.00 0.03 0.02 0.02 0.07 0.04 -0.02 -0.01 -0.10 0.02 0.03 -0.26 -0.00 -0.16 -0.20 0.02 0.05 -0.01 0.02 -0.02 0.08 0.03 0.19 -0.16 -0.03 -0.22 0.05 0.03 0.23 -0.01 -0.03 -0.18 0.21 -0.01 0.05 0.18 0.04 -0.02 0.04 -0.04 0.01 0.01 -0.09 0.05 -0.00 -0.07 0.03 0.06 0.03 -0.07 0.01 -0.01 0.05 0.06 -0.01 -0.03 -0.03 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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 1 1 18.99840 18.99840 18.99840 18.99840 18.99840 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 412.12102 0.99994 0.00218 -0.01035 -0.00268 0.99883 -0.04825 0.01023 0.04828 0.99878 asymmetric 1 0.01144 0.00608 0.00515 0.23832 0.12661 0.10722 893797.6 14.02 27.53 37.62 45.00 54.84 72.40 73.13 76.85 86.50 91.80 117.60 125.59 153.60 212.67 220.66 250.62 301.11 320.02 330.16 390.75 417.19 420.52 425.70 466.26 485.40 503.23 525.30 546.25 566.36 592.62 602.33 628.32 702.31 706.22 763.69 779.86 795.00 831.65 841.12 877.92 896.44 914.21 934.43 941.20 985.89 993.93 1028.06 1030.71 1058.29 1098.82 1111.67 1123.88 1129.52 1167.18 1206.73 1216.53 1223.16 1237.03 1289.53 1312.26 1339.60 1342.40 1350.14 1369.78 1389.96 1398.57 1424.41 1447.37 1453.00 1454.10 1464.00 1498.71 1513.08 1523.74 1546.28 1588.05 1592.33 1595.79 1637.59 1652.77 1682.90 1714.12 1715.17 1720.97 1738.68 1745.00 1745.74 1757.01 1763.36 1767.16 1866.17 1879.20 1902.72 1906.31 1919.85 1926.61 1960.99 1964.92 1977.25 2052.17 2110.20 2119.25 2130.26 2134.31 2148.99 2167.33 2179.54 2196.99 2207.30 2334.04 2345.59 2365.82 2386.36 2423.96 2541.97 4365.95 4379.38 4445.98 4458.40 4480.32 4491.80 4540.01 4544.37 4552.79 4559.49 4574.62 4589.80 4594.53 4607.03 4618.20 4630.83 5105.71 0.340430 0.366712 0.367656 0.278896 -1531.599406 -1531.573124 -1531.572180 -1531.660939 230.115 98.134 186.811 0.000 0.000 0.000 0.889 2.981 43.939 0.889 2.981 35.850 228.338 92.173 107.021 1 0.593 1.987 8.062 2 0.593 1.986 6.722 3 0.593 1.985 6.102 4 0.594 1.983 5.747 5 0.594 1.982 5.355 6 0.595 1.977 4.805 7 0.595 1.977 4.785 8 0.596 1.976 4.687 9 0.597 1.973 4.453 10 0.597 1.972 4.336 11 0.600 1.962 3.849 12 0.601 1.958 3.720 13 0.606 1.944 3.327 14 0.617 1.905 2.700 15 0.619 1.899 2.630 16 0.627 1.874 2.390 17 0.642 1.827 2.050 18 0.648 1.807 1.939 19 0.652 1.796 1.883 20 0.675 1.726 1.586 21 0.686 1.692 1.474 22 0.688 1.688 1.461 23 0.690 1.681 1.440 24 0.709 1.627 1.289 25 0.718 1.601 1.225 26 0.727 1.576 1.167 27 0.738 1.544 1.100 28 0.750 1.514 1.041 29 0.761 1.484 0.986 30 0.776 1.444 0.920 31 0.781 1.430 0.897 32 0.797 1.390 0.837 33 0.844 1.276 0.688 34 0.847 1.270 0.681 35 0.886 1.182 0.585 36 0.897 1.157 0.561 37 0.908 1.134 0.539 38 0.935 1.079 0.489 39 0.942 1.065 0.477 40 0.969 1.010 0.432 0.201128e+29 28.303473 65.171154 0.400834e+13 12.602965 29.019399 0.100000e+01 0.000000 0.000000 0.328845e+09 8.516991 19.611097 0.152587e+08 7.183517 16.540659 Optimization CONF3 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8432 0.6677 0.4021 2.9481 -149.3580 -167.8624 -168.4044 -7.1771 -8.9575 0.8864 12.5169 -5.9875 -6.5295 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF3 gas Redundant internal coordinates found in file. 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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 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 769 A 740 A 740 1180 769 106 106 2974.6137005461 46 46 46 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 -0.0525425901 0.000000 5.403861 0.000000 5.957047 2.168460 0.000000 5.087973 2.173919 2.172105 0.000000 2.693382 6.271876 6.234951 6.275531 0.000000 4.382918 4.099092 5.685757 3.925949 6.728842 0.000000 3.383196 5.118617 4.770478 3.517681 4.722450 4.763768 0.000000 3.480176 3.145004 4.695885 3.265652 5.536163 1.404321 4.184238 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6.859051 7.588429 5.588790 2.476203 1.387692 2.395661 0.000000 3.591365 5.050715 5.098297 3.388366 5.484413 3.898252 1.213338 3.638604 1.382575 5.536299 5.518153 6.772448 5.233668 2.483528 3.011857 3.805706 3.545479 0.000000 4.889527 6.253553 6.251593 4.393112 6.861541 4.619387 2.407022 4.763670 2.450008 6.173752 5.831955 7.196086 5.881495 3.790826 4.528326 5.268046 5.032099 1.533951 0.000000 4.106254 3.306433 2.713963 3.555767 3.623828 5.763501 4.143767 4.435078 4.723435 6.390239 7.059338 7.755552 6.527245 3.811923 2.425717 1.393625 2.765993 4.829082 6.298805 0.000000 4.890024 1.354675 1.352957 1.354489 5.622637 4.368515 4.030907 3.345048 3.769101 4.342236 4.761445 5.558042 4.886515 2.983774 2.530410 1.509686 3.789880 4.168692 5.414721 2.501770 0.000000 5.809216 6.314231 6.596430 4.518557 7.999791 4.250528 3.659723 4.784826 2.825887 5.489228 4.885638 6.272692 5.286669 4.137889 5.207606 5.889527 5.946012 2.573214 1.510767 7.090780 5.713004 0.000000 2.353455 4.963402 4.925931 4.970323 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5.845146 6.171292 7.023863 5.248397 5.314190 7.544724 5.342156 4.190907 8.252566 8.489640 4.178300 3.641130 3.641444 3.013642 3.012470 3.097345 0.000000 7.454946 3.929284 5.036691 3.528583 9.261414 3.869916 6.275360 4.294659 4.734088 2.228819 1.083275 2.238935 3.485185 4.684305 5.634571 5.534142 6.971661 5.519695 5.839166 6.801275 4.363463 4.961821 8.010410 7.947457 5.399041 4.085142 5.094267 3.674654 4.258333 2.496849 1.819790 0.000000 8.343118 5.656585 7.446650 6.004291 10.445105 4.033816 8.237839 4.936112 6.141202 2.234969 2.233141 1.084849 2.781109 5.901351 7.079045 7.340058 8.193320 7.311134 7.620528 8.622241 6.511187 6.596947 9.355436 9.555791 6.378161 6.167027 5.714221 5.481949 5.228088 3.112518 2.530991 3.120349 0.000000 8.582734 4.743424 6.427693 5.397856 10.340161 4.646955 8.259302 5.113617 6.438481 2.233457 2.240144 1.083297 3.498537 6.002959 6.906329 6.813439 8.147859 7.514397 8.003910 7.979388 5.737314 7.121362 9.141242 9.076348 7.245684 6.450787 6.743325 5.884210 6.044152 2.510677 3.125839 2.545117 1.820047 0.000000 6.272076 5.267514 7.082569 5.368608 8.621660 2.003424 6.655530 3.216835 4.383599 2.155527 2.782272 2.710353 1.092771 4.194951 5.535046 6.217620 6.409540 5.680645 6.081342 7.535081 5.862312 5.290028 7.691095 8.194483 4.901235 5.383252 4.606823 5.120442 4.725094 3.084362 2.608329 3.820242 2.481772 3.732114 0.000000 5.596939 4.383867 6.420069 5.117296 7.638054 2.068830 6.611641 2.512542 4.504044 2.163023 3.512269 3.174602 1.094496 3.770601 4.789530 5.380924 5.584822 5.878993 6.681650 6.554159 5.187864 6.231755 6.720182 7.153015 6.095996 6.353191 6.092965 6.353203 6.223817 2.503774 3.809485 4.351119 3.282929 3.889904 1.782403 0.000000 4.018021 4.705788 5.555936 3.517705 6.416795 2.079236 3.170212 2.483077 1.014055 3.916877 3.971871 5.091123 3.383056 2.015067 3.378681 4.312157 4.165636 2.064759 2.542379 5.613654 4.359659 2.372186 5.499273 6.118865 2.684724 3.009564 3.494941 3.749998 3.957643 4.247073 3.575733 4.313918 5.462082 5.976307 3.667802 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2.470531 4.293531 0.000000 8.878914 7.793668 8.606471 6.553344 11.265838 5.413581 7.308353 6.545379 5.769179 5.367382 4.166190 5.149017 5.495058 6.627439 7.978494 8.474884 8.984480 6.175559 5.401061 9.832007 7.773908 3.891388 10.270233 10.661314 3.399078 3.397605 2.152577 2.154436 1.084067 6.236775 3.164136 4.454082 5.029582 5.938446 4.935615 6.550926 4.874065 5.895506 5.903464 10.341172 11.714430 4.292900 4.292410 2.482717 2.482491 0.000000 C20H17F5N2O2 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 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5724,-1.6551,-1.9757;-1.1475,2.7862,.753;-1.9602,2.0708,2.6318;-.2984,1.0249,1.7031;-5.1718,-1.5762,-1.2746;1.1274,.6943,-1.9398;-1.0989,-2.3264,.9949;-.2126,.8684,-1.5576;.244,-1.1303,-.426;1.8963,2.835,-1.0468;2.9801,2.4755,-.0625;3.1302,3.6991,-.9338;1.7059,1.9731,-2.2648;-.599,-.0978,-.8071;-2.015,-.0433,-.3444;-2.4458,.7895,.6979;-2.9568,-.8319,-.9901;-.0106,-2.1282,.4964;1.203,-3.0084,.8212;-3.7903,.8236,1.0631;-1.4641,1.663,1.441;2.5476,-2.3334,.6838;-4.2958,-.7958,-.6228;-4.7218,.0299,.4019;3.364,-2.5613,-.4283;2.9703,-1.4127,1.6512;4.5763,-1.8856,-.5729;4.1799,-.7399,1.5109;4.9867,-.9735,.3964;.9772,3.2323,-.6319;3.5916,1.6083,-.2841;2.7707,2.6138,.9913;3.8535,3.661,-1.7414;3.0253,4.6763,-.4781;2.6651,1.7144,-2.72;1.0739,2.4625,-3.0125;1.198,-1.0075,-.7472;1.1379,-3.8819,.1644;1.0377,-3.3673,1.8387;-4.1102,1.4632,1.8738;-5.7698,.0373,.6719;3.0494,-3.2708,-1.1871;2.3405,-1.2182,2.5133;5.198,-2.075,-1.4406;4.4916,-.0284,2.267;5.9282,-.4476,.2863; 0.2383212 0.1266063 0.1072221 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= 740 RedAO= T EigKep= 1.50D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 7.50D-07 NBFU= 737 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= 763 763 763 763 763 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.93983540121 -1531.93983540 1 1.526363666256e+03 -9.543920848524e+03 3.511056188911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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. PT920.200S Tue Oct 8 15:32:28 2024 -24.72319 -24.72202 -24.71769 -24.71567 -24.71553 -19.17368 -19.11422 -14.37040 -14.36811 -10.44315 -10.30102 -10.29190 -10.29133 -10.27291 -10.23439 -10.22930 -10.22811 -10.21436 -10.21302 -10.20492 -10.20132 -10.19389 -10.19330 -10.19265 -10.19174 -10.19152 -10.17968 -10.17812 -10.17311 -1.32775 -1.26406 -1.25032 -1.24094 -1.23666 -1.10323 -1.06835 -0.97252 -0.91222 -0.88583 -0.87718 -0.86033 -0.81431 -0.80404 -0.79662 -0.76674 -0.73451 -0.72755 -0.70972 -0.67679 -0.65943 -0.64973 -0.62799 -0.61974 -0.60897 -0.60755 -0.60694 -0.60620 -0.59701 -0.58582 -0.57193 -0.55346 -0.54371 -0.53931 -0.53135 -0.51216 -0.51071 -0.49891 -0.49136 -0.48714 -0.48442 -0.48170 -0.47723 -0.47628 -0.47304 -0.47015 -0.46132 -0.45513 -0.44833 -0.44508 -0.44208 -0.44069 -0.43811 -0.43222 -0.42792 -0.42501 -0.41847 -0.40602 -0.39964 -0.39015 -0.38795 -0.38612 -0.38233 -0.37236 -0.36972 -0.36510 -0.36013 -0.32589 -0.30785 -0.30239 -0.29942 -0.29191 -0.28253 -0.27685 -0.27523 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1.86516 1.87973 1.88677 1.89399 1.90205 1.90561 1.90877 1.91499 1.91903 1.92342 1.93305 1.93842 1.94174 1.94910 1.95137 1.95250 1.97182 1.98446 1.98925 1.99641 2.00790 2.01445 2.02085 2.03081 2.03918 2.05075 2.06007 2.07053 2.08071 2.09162 2.09340 2.10725 2.13171 2.14388 2.15134 2.15539 2.16761 2.18143 2.18655 2.21418 2.21913 2.23341 2.23393 2.23787 2.25522 2.25822 2.28638 2.29032 2.29623 2.30646 2.31542 2.32000 2.34441 2.34494 2.35217 2.37219 2.38590 2.40261 2.41276 2.41998 2.42125 2.44756 2.45480 2.46524 2.47470 2.49970 2.52520 2.53184 2.55585 2.55870 2.57239 2.58904 2.61852 2.62431 2.64200 2.64522 2.65288 2.65706 2.67261 2.67564 2.68449 2.68785 2.69315 2.70376 2.71697 2.73139 2.74442 2.74997 2.75699 2.76599 2.76914 2.77485 2.78235 2.79116 2.79454 2.79856 2.81880 2.82971 2.83355 2.84567 2.85221 2.86015 2.86832 2.88023 2.88152 2.88977 2.90253 2.90907 2.91245 2.92703 2.93273 2.93665 2.94788 2.95353 2.95923 2.96458 2.97216 2.98973 2.99180 3.01016 3.01751 3.03145 3.05585 3.08028 3.08361 3.10364 3.12081 3.12926 3.13487 3.14513 3.16769 3.17720 3.19411 3.20122 3.23631 3.24096 3.29241 3.31013 3.34420 3.35450 3.36670 3.38110 3.39388 3.41333 3.46542 3.47760 3.49544 3.50558 3.52732 3.54837 3.56056 3.60647 3.61549 3.63067 3.63622 3.65444 3.69762 3.71431 3.71617 3.74996 3.75366 3.76392 3.76748 3.77492 3.78352 3.78616 3.80263 3.83592 3.84357 3.85376 3.86794 3.87625 3.91291 3.92001 3.94251 3.94682 3.95137 3.97799 3.98667 4.00291 4.02128 4.02597 4.04377 4.05576 4.06633 4.09459 4.11872 4.13154 4.14398 4.14667 4.15772 4.16338 4.17132 4.20160 4.23019 4.36712 4.41620 4.43702 4.51907 4.66034 4.70369 4.80786 4.83126 4.84519 4.85597 4.94584 4.95058 4.95857 5.04502 5.11885 5.13725 5.30274 5.48576 5.74209 5.83940 6.30814 6.34251 6.36280 6.38800 6.40066 6.41167 6.43097 6.44735 6.50691 6.51908 6.52188 6.68548 6.77046 6.77434 6.83473 23.47406 23.60274 23.62666 23.85463 23.85847 23.87858 23.89175 23.90166 23.91225 23.91565 23.93813 23.95581 23.97297 23.99980 24.02440 24.06777 24.07880 24.08440 24.15121 24.18102 35.56040 35.66380 49.93699 50.03350 66.77203 66.77802 66.78688 66.82948 66.83836 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 40 41 42 43 44 45 46 F F F F F O O N N C C C C 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 H H -0.155408 -0.037233 -0.109817 -0.019205 -0.165525 0.079124 -0.175768 -0.089842 0.053651 0.069886 -0.353442 -0.374960 -0.387349 -0.019904 0.307216 -0.168828 -0.193969 -0.048987 -0.942115 0.057519 0.408246 0.782774 -0.241698 0.006067 -0.405464 -0.247945 -0.209867 -0.066919 -0.181614 0.184773 0.192439 0.160576 0.136591 0.148957 0.151623 0.169841 0.363504 0.190585 0.206023 0.146093 0.149519 0.119059 0.123310 0.130447 0.128750 0.129284 -0.00000 2.8432 0.6677 0.4021 2.9481 -149.3580 -167.8624 -168.4044 -7.1771 -8.9575 0.8864 12.5169 -5.9874 -6.5295 -7.1771 -8.9575 0.8864 -79.7416 10.8881 6.6014 7.0059 50.5853 18.6614 3.7869 12.1784 -12.6446 7.6363 -7875.7577 -3616.8197 -1726.3412 -37.7791 -295.2761 51.8997 121.3843 7.0598 58.8115 -2126.7408 -1658.4366 -903.4929 70.3808 -43.8653 13.1410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1531.9398354 RMSD=8.308e-09 Dipole=-1.1320812,-0.167299,0.1890007 Quadrupole=8.6642884,-3.8317504,-4.832538,-5.6651939,6.9486898,-1.1486626 PG=C01 [X(C20H17F5N2O2)] 0 2.570622704 1.2681614673 -2.15431265 0 0.8738828309 -2.7997035759 0.97222931 0 1.7598974047 -1.9793907707 2.7734192055 0 0.1633644177 -0.9048088504 1.7662460397 0 5.1671379575 1.0672474603 -1.4672550032 0 -1.2842968428 -0.7994833433 -1.8815281194 0 1.1877407709 2.3046272453 0.7541909907 0 0.045216409 -1.0337686978 -1.4947191218 0 -0.2547499627 1.0852305954 -0.5440766983 0 -2.1896418617 -2.7919128486 -0.7945414601 0 -3.2322646659 -2.2699093228 0.1611272068 0 -3.4795157542 -3.5524772307 -0.5956316488 0 -1.9554972356 -2.0577636128 -2.0862894189 0 0.5085392142 -0.034478327 -0.8367788633 0 1.9232754947 -0.148097637 -0.3809785201 0 2.3083686146 -0.9132468324 0.7288631974 0 2.9094222005 0.5107538149 -1.1014775804 0 0.0816277711 2.140671946 0.283212476 0 -1.0626483486 3.1304427249 0.536175943 0 3.6519034629 -1.0102588151 1.0862054415 0 1.2777150966 -1.645045385 1.5543187912 0 -2.4530621664 2.5433338846 0.4693324742 0 4.2473142951 0.4123391538 -0.7418587057 0 4.6279234769 -0.3469755915 0.3498347851 0 -3.2662558293 2.7287560811 -0.6529906639 0 -2.9263974558 1.7449257613 1.5184750534 0 -4.5248832183 2.1307949847 -0.7277427035 0 -4.1820764526 1.150047141 1.4477120146 0 -4.9852687099 1.3402589591 0.3223775141 0 -1.2952116806 -3.2150506679 -0.3520623215 0 -3.7842096931 -1.3846044434 -0.1331998496 0 -3.0190497294 -2.3283612582 1.2216022605 0 -4.2090782483 -3.5351468485 -1.3983361709 0 -3.4374580763 -4.490161837 -0.054788731 0 -2.900092616 -1.7730074685 -2.5561855306 0 -1.3694801469 -2.6555412626 -2.791390058 0 -1.2192048303 1.0024913905 -0.846215706 0 -0.9451227871 3.9351627241 -0.1969469833 0 -0.8590240925 3.5659157932 1.5160406342 0 3.9368654816 -1.5962248156 1.9487875418 0 5.6763844931 -0.4048077225 0.6120403232 0 -2.9127773869 3.3436138874 -1.4746153274 0 -2.3004140532 1.583690071 2.3901691737 0 -5.1432884249 2.2858739818 -1.6045980399 0 -4.5328553046 0.5327257059 2.2668682407 0 -5.9628080816 0.8749496387 0.2666485064 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5706,1.2682,-2.1543;.8739,-2.7997,.9722;1.7599,-1.9794,2.7734;.1634,-.9048,1.7662;5.1671,1.0672,-1.4673;-1.2843,-.7995,-1.8815;1.1877,2.3046,.7542;.0452,-1.0338,-1.4947;-.2547,1.0852,-.5441;-2.1896,-2.7919,-.7945;-3.2323,-2.2699,.1611;-3.4795,-3.5525,-.5956;-1.9555,-2.0578,-2.0863;.5085,-.0345,-.8368;1.9233,-.1481,-.381;2.3084,-.9132,.7289;2.9094,.5108,-1.1015;.0816,2.1407,.2832;-1.0626,3.1304,.5362;3.6519,-1.0103,1.0862;1.2777,-1.645,1.5543;-2.4531,2.5433,.4693;4.2473,.4123,-.7419;4.6279,-.347,.3498;-3.2663,2.7288,-.653;-2.9264,1.7449,1.5185;-4.5249,2.1308,-.7277;-4.1821,1.15,1.4477;-4.9853,1.3403,.3224;-1.2952,-3.2151,-.3521;-3.7842,-1.3846,-.1332;-3.0191,-2.3284,1.2216;-4.2091,-3.5351,-1.3983;-3.4375,-4.4902,-.0548;-2.9001,-1.773,-2.5562;-1.3695,-2.6555,-2.7914;-1.2192,1.0025,-.8462;-.9451,3.9352,-.1969;-.859,3.5659,1.516;3.9369,-1.5962,1.9488;5.6764,-.4048,.612;-2.9128,3.3436,-1.4746;-2.3004,1.5837,2.3902;-5.1433,2.2859,-1.6046;-4.5329,.5327,2.2669;-5.9628,.875,.2666; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF3 gas 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 40 41 42 43 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 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 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 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 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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2.470531 4.293531 0.000000 8.878914 7.793668 8.606471 6.553344 11.265838 5.413581 7.308353 6.545379 5.769179 5.367382 4.166190 5.149017 5.495058 6.627439 7.978494 8.474884 8.984480 6.175559 5.401061 9.832007 7.773908 3.891388 10.270233 10.661314 3.399078 3.397605 2.152577 2.154436 1.084067 6.236775 3.164136 4.454082 5.029582 5.938446 4.935615 6.550926 4.874065 5.895506 5.903464 10.341172 11.714430 4.292900 4.292410 2.482717 2.482491 0.000000 C20H17F5N2O2 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 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5724,-1.6551,-1.9757;-1.1475,2.7862,.753;-1.9602,2.0708,2.6318;-.2984,1.0249,1.7031;-5.1718,-1.5762,-1.2746;1.1274,.6943,-1.9398;-1.0989,-2.3264,.9949;-.2126,.8684,-1.5576;.244,-1.1303,-.426;1.8963,2.835,-1.0468;2.9801,2.4755,-.0625;3.1302,3.6991,-.9338;1.7059,1.9731,-2.2648;-.599,-.0978,-.8071;-2.015,-.0433,-.3444;-2.4458,.7895,.6979;-2.9568,-.8319,-.9901;-.0106,-2.1282,.4964;1.203,-3.0084,.8212;-3.7903,.8236,1.0631;-1.4641,1.663,1.441;2.5476,-2.3334,.6838;-4.2958,-.7958,-.6228;-4.7218,.0299,.4019;3.364,-2.5613,-.4283;2.9703,-1.4127,1.6512;4.5763,-1.8856,-.5729;4.1799,-.7399,1.5109;4.9867,-.9735,.3964;.9772,3.2323,-.6319;3.5916,1.6083,-.2841;2.7707,2.6138,.9913;3.8535,3.661,-1.7414;3.0253,4.6763,-.4781;2.6651,1.7144,-2.72;1.0739,2.4625,-3.0125;1.198,-1.0075,-.7472;1.1379,-3.8819,.1644;1.0377,-3.3673,1.8387;-4.1102,1.4632,1.8738;-5.7698,.0373,.6719;3.0494,-3.2708,-1.1871;2.3405,-1.2182,2.5133;5.198,-2.075,-1.4406;4.4916,-.0284,2.267;5.9282,-.4476,.2863; 0.2383212 0.1266063 0.1072221 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= 740 RedAO= T EigKep= 1.50D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 7.50D-07 NBFU= 737 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= 763 763 763 763 763 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.93983540120 -1531.93983540120 0.000000000002 -1531.93983540 2 1.526363664520e+03 -9.543920843102e+03 3.511056185224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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 4.4218 280.39 0.0189 0.000 106 107 0.68754 106 108 -0.11920 -1531.77733725 2 Singlet-A 4.7082 263.34 0.0165 0.000 105 107 0.44875 105 108 0.40339 105 109 0.17802 105 111 0.16634 3 Singlet-A 4.8569 255.27 0.0412 0.000 106 108 0.64806 106 109 -0.19899 4 Singlet-A 4.9404 250.96 0.0222 0.000 102 108 -0.18752 103 107 0.23045 105 107 0.43747 105 108 -0.40669 5 Singlet-A 5.1064 242.80 0.0464 0.000 104 110 -0.11193 105 107 -0.12191 105 111 0.11168 106 108 0.15953 106 109 0.62232 6 Singlet-A 5.1418 241.13 0.0011 0.000 105 111 0.10784 106 109 -0.13731 106 110 0.65789 7 Singlet-A 5.1785 239.42 0.0090 0.000 100 108 0.10178 102 107 -0.12577 102 108 -0.12916 102 109 0.18417 103 107 0.47150 105 107 -0.25308 105 109 0.27055 105 111 0.10378 106 109 -0.11710 8 Singlet-A 5.2398 236.62 0.0161 0.000 103 108 -0.13309 104 110 0.36601 105 109 0.24009 105 110 -0.21991 105 111 -0.27954 106 109 0.13979 106 110 0.23581 9 Singlet-A 5.4073 229.29 0.0459 0.000 102 107 0.12334 103 108 0.10026 105 110 -0.18464 106 111 0.61523 10 Singlet-A 5.4514 227.44 0.0038 0.000 101 107 0.11486 104 107 0.65066 104 108 0.12924 106 111 -0.10004 PT52167.300S Tue Oct 8 19:22:24 2024 -24.72319 -24.72202 -24.71769 -24.71567 -24.71553 -19.17368 -19.11422 -14.37040 -14.36811 -10.44315 -10.30102 -10.29190 -10.29133 -10.27291 -10.23439 -10.22930 -10.22811 -10.21436 -10.21302 -10.20492 -10.20132 -10.19389 -10.19330 -10.19265 -10.19174 -10.19152 -10.17968 -10.17812 -10.17311 -1.32775 -1.26406 -1.25032 -1.24094 -1.23666 -1.10323 -1.06835 -0.97252 -0.91222 -0.88583 -0.87718 -0.86033 -0.81431 -0.80404 -0.79662 -0.76674 -0.73451 -0.72755 -0.70972 -0.67679 -0.65943 -0.64973 -0.62799 -0.61974 -0.60897 -0.60755 -0.60694 -0.60620 -0.59701 -0.58582 -0.57194 -0.55346 -0.54371 -0.53931 -0.53135 -0.51216 -0.51071 -0.49891 -0.49136 -0.48714 -0.48442 -0.48170 -0.47723 -0.47628 -0.47304 -0.47015 -0.46132 -0.45513 -0.44833 -0.44508 -0.44208 -0.44069 -0.43811 -0.43222 -0.42792 -0.42501 -0.41847 -0.40602 -0.39964 -0.39015 -0.38795 -0.38612 -0.38233 -0.37236 -0.36972 -0.36510 -0.36013 -0.32589 -0.30785 -0.30239 -0.29942 -0.29191 -0.28253 -0.27685 -0.27523 -0.26039 -0.24858 -0.05788 -0.04671 -0.03764 -0.03619 -0.02720 -0.00771 0.00433 0.00521 0.00993 0.01046 0.01575 0.02461 0.02572 0.02822 0.03439 0.03563 0.03839 0.04218 0.04895 0.05420 0.05483 0.05679 0.06300 0.06385 0.06699 0.07342 0.07422 0.07909 0.08238 0.08397 0.08633 0.08983 0.09497 0.09750 0.09834 0.09954 0.10357 0.10550 0.11251 0.11352 0.11512 0.11919 0.12077 0.12382 0.12609 0.12696 0.13024 0.13296 0.13790 0.13991 0.14356 0.14684 0.14886 0.15053 0.15534 0.15735 0.16174 0.16417 0.16512 0.16761 0.16916 0.17173 0.17379 0.17667 0.17796 0.18047 0.18376 0.18498 0.18796 0.19060 0.19200 0.19463 0.19572 0.19826 0.20069 0.20301 0.20561 0.21019 0.21130 0.21248 0.21495 0.21623 0.21805 0.21971 0.22306 0.22440 0.22657 0.22824 0.23139 0.23242 0.23389 0.23575 0.24037 0.24252 0.24498 0.24853 0.25052 0.25510 0.25794 0.26102 0.26436 0.26677 0.27247 0.27615 0.28006 0.28431 0.28685 0.29283 0.29397 0.29820 0.30185 0.30337 0.30588 0.30878 0.31290 0.31508 0.31759 0.31807 0.32078 0.32164 0.32962 0.33140 0.33402 0.33668 0.34168 0.34210 0.34595 0.34737 0.34892 0.35629 0.35691 0.35982 0.36459 0.36621 0.37081 0.37641 0.37796 0.37999 0.38409 0.39044 0.39369 0.39717 0.40186 0.40369 0.41218 0.41609 0.41988 0.42593 0.43387 0.43982 0.44171 0.44466 0.45422 0.45952 0.46658 0.47192 0.47552 0.47741 0.48763 0.48897 0.49745 0.49960 0.51018 0.51143 0.51361 0.52105 0.52981 0.53217 0.53593 0.53744 0.54046 0.54385 0.54828 0.55405 0.55569 0.56049 0.56730 0.56953 0.57177 0.57813 0.58762 0.59170 0.59556 0.60247 0.60720 0.61525 0.62149 0.62356 0.62982 0.63591 0.63717 0.64703 0.64905 0.65169 0.65945 0.66391 0.66829 0.67243 0.67606 0.67967 0.68321 0.68347 0.69008 0.69180 0.69794 0.69975 0.70287 0.70512 0.71154 0.71604 0.72293 0.72602 0.73189 0.73632 0.73888 0.74057 0.74434 0.75199 0.75590 0.76254 0.76736 0.76871 0.77508 0.78164 0.78485 0.79098 0.79521 0.80036 0.80595 0.81528 0.82253 0.83139 0.83541 0.84011 0.84314 0.84532 0.84870 0.85630 0.86783 0.87407 0.87999 0.88868 0.90124 0.90330 0.91988 0.92786 0.92944 0.94627 0.94917 0.96316 0.96403 0.97765 0.98665 0.99368 0.99704 1.00632 1.01714 1.01831 1.02790 1.03028 1.03972 1.04230 1.04611 1.05753 1.06254 1.06906 1.08401 1.08956 1.09560 1.10323 1.10829 1.11438 1.12071 1.13778 1.14219 1.15153 1.15937 1.16946 1.17967 1.18898 1.19736 1.21892 1.22581 1.23669 1.24000 1.26058 1.26871 1.28612 1.29659 1.29706 1.30661 1.32061 1.33026 1.34149 1.35281 1.36405 1.37059 1.38503 1.40371 1.41078 1.41663 1.42617 1.42928 1.43046 1.43778 1.44645 1.45611 1.45921 1.46528 1.46766 1.46994 1.48429 1.48847 1.49479 1.49670 1.50377 1.50794 1.51373 1.51663 1.52267 1.52919 1.53047 1.53898 1.54258 1.54482 1.54778 1.55238 1.56651 1.56957 1.57750 1.58265 1.58851 1.59812 1.60246 1.60485 1.61153 1.61474 1.62139 1.62388 1.63709 1.64933 1.65199 1.66052 1.66509 1.66605 1.67509 1.67889 1.68922 1.69447 1.69566 1.71026 1.72523 1.72699 1.73425 1.73504 1.74558 1.74893 1.75871 1.76635 1.76912 1.77731 1.78857 1.79755 1.80714 1.81457 1.82261 1.82410 1.83025 1.83688 1.84379 1.84830 1.86023 1.86516 1.87973 1.88677 1.89399 1.90205 1.90561 1.90877 1.91499 1.91903 1.92342 1.93305 1.93842 1.94174 1.94910 1.95137 1.95250 1.97182 1.98446 1.98925 1.99641 2.00790 2.01445 2.02085 2.03081 2.03918 2.05075 2.06007 2.07053 2.08071 2.09162 2.09340 2.10725 2.13171 2.14388 2.15134 2.15539 2.16761 2.18143 2.18655 2.21418 2.21913 2.23341 2.23393 2.23787 2.25522 2.25822 2.28638 2.29032 2.29623 2.30646 2.31542 2.32000 2.34441 2.34494 2.35217 2.37219 2.38590 2.40261 2.41276 2.41998 2.42125 2.44756 2.45480 2.46524 2.47470 2.49970 2.52520 2.53184 2.55585 2.55870 2.57239 2.58904 2.61852 2.62431 2.64200 2.64522 2.65288 2.65706 2.67261 2.67564 2.68449 2.68785 2.69315 2.70376 2.71697 2.73139 2.74442 2.74997 2.75699 2.76599 2.76914 2.77485 2.78235 2.79116 2.79454 2.79856 2.81880 2.82971 2.83355 2.84567 2.85221 2.86015 2.86832 2.88023 2.88152 2.88977 2.90253 2.90907 2.91245 2.92703 2.93273 2.93665 2.94788 2.95353 2.95923 2.96458 2.97216 2.98973 2.99180 3.01016 3.01751 3.03145 3.05585 3.08028 3.08361 3.10364 3.12081 3.12926 3.13487 3.14513 3.16769 3.17720 3.19411 3.20122 3.23631 3.24096 3.29241 3.31013 3.34420 3.35450 3.36670 3.38110 3.39388 3.41333 3.46542 3.47760 3.49544 3.50559 3.52732 3.54837 3.56056 3.60647 3.61549 3.63067 3.63622 3.65444 3.69762 3.71431 3.71617 3.74996 3.75366 3.76392 3.76748 3.77492 3.78352 3.78616 3.80263 3.83592 3.84357 3.85376 3.86794 3.87625 3.91291 3.92001 3.94251 3.94682 3.95137 3.97799 3.98667 4.00291 4.02128 4.02597 4.04377 4.05576 4.06633 4.09459 4.11872 4.13154 4.14398 4.14667 4.15772 4.16338 4.17132 4.20160 4.23019 4.36712 4.41620 4.43702 4.51907 4.66034 4.70369 4.80786 4.83126 4.84519 4.85597 4.94584 4.95058 4.95857 5.04502 5.11885 5.13725 5.30274 5.48576 5.74209 5.83940 6.30814 6.34251 6.36280 6.38800 6.40066 6.41167 6.43097 6.44735 6.50691 6.51908 6.52188 6.68548 6.77046 6.77434 6.83473 23.47406 23.60274 23.62666 23.85463 23.85846 23.87858 23.89175 23.90166 23.91225 23.91565 23.93813 23.95581 23.97297 23.99980 24.02440 24.06777 24.07880 24.08440 24.15121 24.18102 35.56040 35.66380 49.93699 50.03350 66.77203 66.77802 66.78688 66.82948 66.83836 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 40 41 42 43 44 45 46 F F F F F O O N N C C C C 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 H H -0.155408 -0.037232 -0.109817 -0.019205 -0.165525 0.079124 -0.175768 -0.089841 0.053651 0.069886 -0.353442 -0.374960 -0.387349 -0.019905 0.307216 -0.168828 -0.193969 -0.048987 -0.942115 0.057519 0.408246 0.782774 -0.241698 0.006067 -0.405464 -0.247945 -0.209867 -0.066919 -0.181614 0.184773 0.192439 0.160576 0.136591 0.148957 0.151623 0.169841 0.363504 0.190585 0.206023 0.146093 0.149519 0.119059 0.123310 0.130447 0.128750 0.129284 -0.00000 2.8432 0.6677 0.4021 2.9481 -149.3580 -167.8624 -168.4044 -7.1771 -8.9575 0.8864 12.5169 -5.9875 -6.5295 -7.1771 -8.9575 0.8864 -79.7417 10.8881 6.6014 7.0059 50.5853 18.6614 3.7869 12.1784 -12.6446 7.6363 -7875.7569 -3616.8197 -1726.3411 -37.7793 -295.2762 51.8997 121.3843 7.0598 58.8115 -2126.7408 -1658.4366 -903.4929 70.3808 -43.8653 13.1410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1531.9398354 RMSD=5.455e-09 PG=C01 [X(C20H17F5N2O2)] 0 2.570622704 1.2681614673 -2.15431265 0 0.8738828309 -2.7997035759 0.97222931 0 1.7598974047 -1.9793907707 2.7734192055 0 0.1633644177 -0.9048088504 1.7662460397 0 5.1671379575 1.0672474603 -1.4672550032 0 -1.2842968428 -0.7994833433 -1.8815281194 0 1.1877407709 2.3046272453 0.7541909907 0 0.045216409 -1.0337686978 -1.4947191218 0 -0.2547499627 1.0852305954 -0.5440766983 0 -2.1896418617 -2.7919128486 -0.7945414601 0 -3.2322646659 -2.2699093228 0.1611272068 0 -3.4795157542 -3.5524772307 -0.5956316488 0 -1.9554972356 -2.0577636128 -2.0862894189 0 0.5085392142 -0.034478327 -0.8367788633 0 1.9232754947 -0.148097637 -0.3809785201 0 2.3083686146 -0.9132468324 0.7288631974 0 2.9094222005 0.5107538149 -1.1014775804 0 0.0816277711 2.140671946 0.283212476 0 -1.0626483486 3.1304427249 0.536175943 0 3.6519034629 -1.0102588151 1.0862054415 0 1.2777150966 -1.645045385 1.5543187912 0 -2.4530621664 2.5433338846 0.4693324742 0 4.2473142951 0.4123391538 -0.7418587057 0 4.6279234769 -0.3469755915 0.3498347851 0 -3.2662558293 2.7287560811 -0.6529906639 0 -2.9263974558 1.7449257613 1.5184750534 0 -4.5248832183 2.1307949847 -0.7277427035 0 -4.1820764526 1.150047141 1.4477120146 0 -4.9852687099 1.3402589591 0.3223775141 0 -1.2952116806 -3.2150506679 -0.3520623215 0 -3.7842096931 -1.3846044434 -0.1331998496 0 -3.0190497294 -2.3283612582 1.2216022605 0 -4.2090782483 -3.5351468485 -1.3983361709 0 -3.4374580763 -4.490161837 -0.054788731 0 -2.900092616 -1.7730074685 -2.5561855306 0 -1.3694801469 -2.6555412626 -2.791390058 0 -1.2192048303 1.0024913905 -0.846215706 0 -0.9451227871 3.9351627241 -0.1969469833 0 -0.8590240925 3.5659157932 1.5160406342 0 3.9368654816 -1.5962248156 1.9487875418 0 5.6763844931 -0.4048077225 0.6120403232 0 -2.9127773869 3.3436138874 -1.4746153274 0 -2.3004140532 1.583690071 2.3901691737 0 -5.1432884249 2.2858739818 -1.6045980399 0 -4.5328553046 0.5327257059 2.2668682407 0 -5.9628080816 0.8749496387 0.2666485064 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5706,1.2682,-2.1543;.8739,-2.7997,.9722;1.7599,-1.9794,2.7734;.1634,-.9048,1.7662;5.1671,1.0672,-1.4673;-1.2843,-.7995,-1.8815;1.1877,2.3046,.7542;.0452,-1.0338,-1.4947;-.2547,1.0852,-.5441;-2.1896,-2.7919,-.7945;-3.2323,-2.2699,.1611;-3.4795,-3.5525,-.5956;-1.9555,-2.0578,-2.0863;.5085,-.0345,-.8368;1.9233,-.1481,-.381;2.3084,-.9132,.7289;2.9094,.5108,-1.1015;.0816,2.1407,.2832;-1.0626,3.1304,.5362;3.6519,-1.0103,1.0862;1.2777,-1.645,1.5543;-2.4531,2.5433,.4693;4.2473,.4123,-.7419;4.6279,-.347,.3498;-3.2663,2.7288,-.653;-2.9264,1.7449,1.5185;-4.5249,2.1308,-.7277;-4.1821,1.15,1.4477;-4.9853,1.3403,.3224;-1.2952,-3.2151,-.3521;-3.7842,-1.3846,-.1332;-3.0191,-2.3284,1.2216;-4.2091,-3.5351,-1.3983;-3.4375,-4.4902,-.0548;-2.9001,-1.773,-2.5562;-1.3695,-2.6555,-2.7914;-1.2192,1.0025,-.8462;-.9451,3.9352,-.1969;-.859,3.5659,1.516;3.9369,-1.5962,1.9488;5.6764,-.4048,.612;-2.9128,3.3436,-1.4746;-2.3004,1.5837,2.3902;-5.1433,2.2859,-1.6046;-4.5329,.5327,2.2669;-5.9628,.875,.2666; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF3 gas 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 40 41 42 43 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 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 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 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 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 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 1458 A 1284 A 1284 1869 1458 106 106 2974.6137005461 46 46 46 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 -0.0525425901 0.000000 5.403861 0.000000 5.957047 2.168460 0.000000 5.087973 2.173919 2.172105 0.000000 2.693382 6.271876 6.234951 6.275531 0.000000 4.382918 4.099092 5.685757 3.925949 6.728842 0.000000 3.383196 5.118617 4.770478 3.517681 4.722450 4.763768 0.000000 3.480176 3.145004 4.695885 3.265652 5.536163 1.404321 4.184238 0.000000 3.257154 4.320383 4.945350 3.077770 5.499950 2.529998 2.291987 2.341764 0.000000 6.402601 3.536485 5.384180 3.956695 8.334739 2.443556 6.307139 2.928466 4.340366 0.000000 7.180021 4.218888 5.641822 3.996274 9.183584 3.182636 6.388627 3.874500 4.540911 1.507598 0.000000 7.891275 4.687956 6.424683 5.085193 9.842063 3.748532 7.609926 4.424476 5.648903 1.510562 1.509569 0.000000 5.617132 4.232068 6.117767 4.545427 7.802617 1.440731 6.081014 2.324086 3.892220 1.504132 2.593458 2.603625 0.000000 2.772175 3.324524 4.287437 2.766290 4.828441 2.211559 2.909281 1.283018 1.386374 3.858162 4.470636 5.323443 3.424388 0.000000 2.359992 3.156487 3.651103 2.877581 3.630386 3.600621 2.800978 2.356255 2.508285 4.906820 5.601389 6.389525 4.647557 1.490685 0.000000 3.624917 2.382372 2.370167 2.382704 4.113132 4.442334 3.407515 3.175012 3.490539 5.107078 5.732493 6.497648 5.235987 2.542215 1.401962 0.000000 1.340490 4.404862 4.747321 4.215269 2.353882 4.462340 3.102527 3.277783 3.263848 6.082949 6.859051 7.588429 5.588790 2.476203 1.387692 2.395661 0.000000 3.591365 5.050715 5.098297 3.388366 5.484413 3.898252 1.213338 3.638604 1.382575 5.536299 5.518153 6.772448 5.233668 2.483528 3.011857 3.805706 3.545479 0.000000 4.889527 6.253553 6.251593 4.393112 6.861541 4.619387 2.407022 4.763670 2.450008 6.173752 5.831955 7.196086 5.881495 3.790826 4.528326 5.268046 5.032099 1.533951 0.000000 4.106254 3.306433 2.713963 3.555767 3.623828 5.763501 4.143767 4.435078 4.723435 6.390239 7.059338 7.755552 6.527245 3.811923 2.425717 1.393625 2.765993 4.829082 6.298805 0.000000 4.890024 1.354675 1.352957 1.354489 5.622637 4.368515 4.030907 3.345048 3.769101 4.342236 4.761445 5.558042 4.886515 2.983774 2.530410 1.509686 3.789880 4.168692 5.414721 2.501770 0.000000 5.809216 6.314231 6.596430 4.518557 7.999791 4.250528 3.659723 4.784826 2.825887 5.489228 4.885638 6.272692 5.286669 4.137889 5.207606 5.889527 5.946012 2.573214 1.510767 7.090780 5.713004 0.000000 2.353455 4.963402 4.925931 4.970323 1.342081 5.776338 3.896140 4.507289 4.556367 7.190578 7.997121 8.685911 6.810563 3.766576 2.417743 2.771229 1.388872 4.625024 6.100587 2.391677 4.280629 7.134646 0.000000 3.621037 4.527259 4.094400 4.716957 2.364867 6.335463 4.362265 4.987511 5.166313 7.332565 8.094186 8.769248 7.225159 4.298259 2.808694 2.417573 2.407333 5.182821 6.671564 1.390971 3.789415 7.649087 1.383191 0.000000 6.201327 7.095488 7.692148 5.551378 8.633989 4.229177 4.690217 5.082416 3.432522 5.626448 5.064642 6.285114 5.165579 4.681701 5.939824 6.800746 6.577209 3.525712 2.536012 8.053941 6.682067 1.398311 7.863041 8.531345 0.000000 6.628266 5.949300 6.116108 4.077881 8.653274 4.553080 4.221792 5.062704 3.439043 5.145460 4.249100 5.730433 5.328923 4.529050 5.541732 5.923862 6.514915 3.275775 2.521533 7.145064 5.400718 1.400786 7.638523 7.925247 2.408047 0.000000 7.288720 7.506424 8.285543 6.116742 9.778205 4.518756 5.904271 5.611464 4.400111 5.448933 4.671954 5.780124 5.098178 5.480478 6.847799 7.621104 7.617946 4.716150 3.818882 8.945192 7.289371 2.428090 8.938945 9.543290 1.395453 2.783801 0.000000 7.654246 6.433455 6.845286 4.817339 9.793452 4.825105 5.536151 5.594368 4.404011 4.953438 3.775387 5.175189 5.266581 5.350128 6.504200 6.848343 7.562831 4.529522 3.805745 8.134424 6.134593 2.426513 8.740312 9.003472 2.782805 1.391265 2.410806 0.000000 7.951773 7.203558 7.907272 5.799440 10.312550 4.809666 6.262788 5.851806 4.815972 5.112522 4.016508 5.200856 5.150510 5.780612 7.101964 7.644649 8.064836 5.129877 4.317108 8.983825 7.046608 2.807322 9.339926 9.760173 2.415424 2.415234 1.392715 1.395592 0.000000 6.188051 2.575118 4.541936 3.457151 7.832222 2.859082 6.152698 2.803641 4.428527 1.083900 2.215588 2.223593 2.186969 3.688429 4.445863 4.410498 5.667644 5.566240 6.411579 5.603898 3.566393 5.930793 6.635472 6.618311 6.269323 5.546264 6.256994 5.534190 5.901037 0.000000 7.176765 4.992224 6.288031 4.406976 9.376455 3.106217 6.254453 4.079378 4.327354 2.227226 1.083991 2.237488 2.758966 4.554729 5.845146 6.171292 7.023863 5.248397 5.314190 7.544724 5.342156 4.190907 8.252566 8.489640 4.178300 3.641130 3.641444 3.013642 3.012470 3.097345 0.000000 7.454946 3.929284 5.036691 3.528583 9.261414 3.869916 6.275360 4.294659 4.734088 2.228819 1.083275 2.238935 3.485185 4.684305 5.634571 5.534142 6.971661 5.519695 5.839166 6.801275 4.363463 4.961821 8.010410 7.947457 5.399041 4.085142 5.094267 3.674654 4.258333 2.496849 1.819790 0.000000 8.343118 5.656585 7.446650 6.004291 10.445105 4.033816 8.237839 4.936112 6.141202 2.234969 2.233141 1.084849 2.781109 5.901351 7.079045 7.340058 8.193320 7.311134 7.620528 8.622241 6.511187 6.596947 9.355436 9.555791 6.378161 6.167027 5.714221 5.481949 5.228088 3.112518 2.530991 3.120349 0.000000 8.582734 4.743424 6.427693 5.397856 10.340161 4.646955 8.259302 5.113617 6.438481 2.233457 2.240144 1.083297 3.498537 6.002959 6.906329 6.813439 8.147859 7.514397 8.003910 7.979388 5.737314 7.121362 9.141242 9.076348 7.245684 6.450787 6.743325 5.884210 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4.952216 2.470531 4.293531 0.000000 8.878914 7.793668 8.606471 6.553344 11.265838 5.413581 7.308353 6.545379 5.769179 5.367382 4.166190 5.149017 5.495058 6.627439 7.978494 8.474884 8.984480 6.175559 5.401061 9.832007 7.773908 3.891388 10.270233 10.661314 3.399078 3.397605 2.152577 2.154436 1.084067 6.236775 3.164136 4.454082 5.029582 5.938446 4.935615 6.550926 4.874065 5.895506 5.903464 10.341172 11.714430 4.292900 4.292410 2.482717 2.482491 0.000000 C20H17F5N2O2 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 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5724,-1.6551,-1.9757;-1.1475,2.7862,.753;-1.9602,2.0708,2.6318;-.2984,1.0249,1.7031;-5.1718,-1.5762,-1.2746;1.1274,.6943,-1.9398;-1.0989,-2.3264,.9949;-.2126,.8684,-1.5576;.244,-1.1303,-.426;1.8963,2.835,-1.0468;2.9801,2.4755,-.0625;3.1302,3.6991,-.9338;1.7059,1.9731,-2.2648;-.599,-.0978,-.8071;-2.015,-.0433,-.3444;-2.4458,.7895,.6979;-2.9568,-.8319,-.9901;-.0106,-2.1282,.4964;1.203,-3.0084,.8212;-3.7903,.8236,1.0631;-1.4641,1.663,1.441;2.5476,-2.3334,.6838;-4.2958,-.7958,-.6228;-4.7218,.0299,.4019;3.364,-2.5613,-.4283;2.9703,-1.4127,1.6512;4.5763,-1.8856,-.5729;4.1799,-.7399,1.5109;4.9867,-.9735,.3964;.9772,3.2323,-.6319;3.5916,1.6083,-.2841;2.7707,2.6138,.9913;3.8535,3.661,-1.7414;3.0253,4.6763,-.4781;2.6651,1.7144,-2.72;1.0739,2.4625,-3.0125;1.198,-1.0075,-.7472;1.1379,-3.8819,.1644;1.0377,-3.3673,1.8387;-4.1102,1.4632,1.8738;-5.7698,.0373,.6719;3.0494,-3.2708,-1.1871;2.3405,-1.2182,2.5133;5.198,-2.075,-1.4406;4.4916,-.0284,2.267;5.9282,-.4476,.2863; 0.2383212 0.1266063 0.1072221 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= 1284 RedAO= T EigKep= 1.43D-06 NBF= 1284 NBsUse= 1279 1.00D-06 EigRej= 9.25D-07 NBFU= 1279 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= 1430 1430 1430 1430 1430 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.94462357741 -1532.04173802278 -0.097114445372 -1532.04163730861 0.000100714177 -1532.04241915854 -0.000781849935 -1532.04250072765 -0.000081569113 -1532.04251104456 -0.000010316902 -1532.04251334611 -0.000002301555 -1532.04251344374 -0.000000097625 -1532.04251346867 -0.000000024929 -1532.04251346943 -0.000000000766 -1532.04251346933 0.000000000106 -1532.04251346931 0.000000000015 -1532.04251347 12 1.525858109225e+03 -9.544105128183e+03 3.511643347533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411301380 LenY= 1409174158 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.27392 1.27946 1.28406 1.28624 1.29181 1.29614 1.30124 1.30323 1.30676 1.31026 1.31473 1.32146 1.32212 1.32622 1.33331 1.33629 1.33767 1.34095 1.34559 1.35115 1.35302 1.35826 1.36010 1.36489 1.36596 1.37205 1.37250 1.37524 1.37832 1.38155 1.38589 1.38826 1.38924 1.39778 1.40322 1.40544 1.40824 1.40930 1.41677 1.41717 1.42016 1.42776 1.43156 1.43356 1.43632 1.44192 1.44658 1.44761 1.45077 1.45445 1.45795 1.46100 1.46595 1.46820 1.47137 1.48197 1.48204 1.48770 1.49132 1.49651 1.49820 1.50154 1.50694 1.51043 1.51228 1.51750 1.51839 1.52056 1.52767 1.53026 1.53642 1.53936 1.54492 1.54807 1.55216 1.55545 1.56180 1.56622 1.56960 1.57441 1.58067 1.58953 1.59222 1.60135 1.61012 1.61320 1.61893 1.62293 1.63154 1.63837 1.64314 1.64479 1.65602 1.65906 1.66683 1.66914 1.67155 1.68023 1.68299 1.69495 1.70629 1.70738 1.71088 1.71618 1.72402 1.73055 1.73925 1.74513 1.74869 1.75317 1.75626 1.76472 1.76679 1.78121 1.78504 1.78786 1.80029 1.80779 1.80944 1.81914 1.82264 1.83253 1.83367 1.83941 1.85210 1.86268 1.86455 1.87327 1.87629 1.88226 1.88789 1.89537 1.90024 1.90130 1.91256 1.91982 1.92926 1.93689 1.94041 1.94804 1.95284 1.96191 1.96410 1.97961 1.98815 1.98972 2.00070 2.00607 2.01163 2.01382 2.01925 2.02534 2.03452 2.04728 2.04994 2.06368 2.06894 2.07201 2.08580 2.08960 2.09947 2.10768 2.11747 2.11845 2.13680 2.13821 2.15290 2.16264 2.16715 2.17753 2.19136 2.20634 2.21382 2.21920 2.22454 2.23151 2.24048 2.24370 2.25351 2.26201 2.27118 2.28029 2.28298 2.29100 2.29519 2.30531 2.31341 2.31915 2.32297 2.34825 2.35176 2.35541 2.36330 2.37743 2.38001 2.39274 2.40297 2.40568 2.41402 2.41995 2.42500 2.43908 2.45322 2.45402 2.46874 2.47630 2.48785 2.50955 2.51405 2.52022 2.53755 2.54782 2.55721 2.57089 2.58767 2.61222 2.61389 2.63520 2.64474 2.65802 2.66493 2.67602 2.68522 2.68964 2.69865 2.72017 2.73267 2.73935 2.74928 2.75215 2.76810 2.77332 2.78229 2.78782 2.79440 2.79972 2.80165 2.81350 2.81881 2.82353 2.83737 2.84248 2.85333 2.85872 2.85985 2.86483 2.87391 2.87818 2.88994 2.89275 2.90320 2.90825 2.91485 2.92075 2.92390 2.93091 2.93208 2.93781 2.94089 2.94596 2.95448 2.96065 2.96393 2.97007 2.97775 2.98144 2.98713 2.99163 3.00031 3.00561 3.01203 3.01957 3.02937 3.03352 3.04073 3.05042 3.05341 3.06032 3.06850 3.08057 3.08531 3.09873 3.10488 3.11041 3.11355 3.11779 3.12645 3.13185 3.13936 3.14449 3.15338 3.15954 3.16310 3.17287 3.18990 3.19878 3.20276 3.20675 3.21083 3.21714 3.21934 3.23294 3.23767 3.24413 3.24692 3.25342 3.25853 3.26926 3.27272 3.28270 3.29034 3.29762 3.30179 3.30507 3.30749 3.31860 3.32486 3.33123 3.33894 3.34417 3.35761 3.36022 3.36874 3.37560 3.38204 3.38898 3.39541 3.40106 3.41070 3.41234 3.42259 3.42590 3.43692 3.44097 3.44573 3.44836 3.45274 3.45571 3.47227 3.47617 3.48545 3.49209 3.49782 3.50175 3.51538 3.52399 3.52764 3.54462 3.55131 3.55319 3.55887 3.56517 3.56570 3.57131 3.58467 3.59271 3.59411 3.60403 3.60714 3.62147 3.62623 3.63264 3.64327 3.66248 3.66677 3.67115 3.67637 3.69541 3.69854 3.70980 3.71425 3.72327 3.72692 3.74883 3.75028 3.76496 3.76792 3.77933 3.78560 3.78843 3.79593 3.80717 3.81631 3.82423 3.82922 3.83211 3.84422 3.85485 3.85722 3.86968 3.88540 3.91947 3.92600 3.93096 3.95105 3.95677 3.95893 3.96773 3.98001 3.98969 3.99943 4.01249 4.01612 4.04316 4.05405 4.08606 4.09154 4.10638 4.12073 4.13364 4.15178 4.15711 4.16370 4.16901 4.17359 4.18255 4.19442 4.19796 4.20345 4.21032 4.22552 4.23010 4.24411 4.25150 4.26607 4.28381 4.29447 4.30450 4.30599 4.31607 4.32346 4.32645 4.33084 4.33654 4.34308 4.34618 4.35648 4.36362 4.36733 4.37443 4.38076 4.38934 4.39642 4.39862 4.41082 4.41925 4.42751 4.43182 4.43874 4.44524 4.45574 4.46656 4.47275 4.49333 4.50591 4.50831 4.51363 4.52303 4.52893 4.54173 4.54762 4.56024 4.56221 4.57901 4.58437 4.58931 4.60518 4.60845 4.61664 4.63043 4.64077 4.65542 4.66183 4.67359 4.68230 4.69910 4.70038 4.70364 4.71225 4.72016 4.72297 4.73656 4.74326 4.75125 4.75696 4.76100 4.76244 4.76623 4.77650 4.78027 4.78031 4.78985 4.79115 4.80011 4.80757 4.80970 4.82324 4.82551 4.83244 4.84544 4.85377 4.86104 4.86899 4.87726 4.89387 4.90412 4.91265 4.94726 4.96016 4.96912 4.98801 4.99935 5.00850 5.01991 5.02367 5.04558 5.11294 5.14688 5.15003 5.16691 5.17896 5.18371 5.20021 5.20808 5.21300 5.21473 5.26629 5.28027 5.29668 5.30101 5.31060 5.32125 5.34148 5.35193 5.38058 5.40201 5.41280 5.41782 5.45017 5.50747 5.53348 5.58609 5.61712 5.63267 5.64141 5.67556 5.68640 5.69122 5.73439 5.75911 5.76117 5.76945 5.77863 5.78980 5.81061 5.81676 5.84458 5.88864 5.91397 5.93421 5.93852 5.94564 5.97218 5.99367 6.00795 6.03697 6.05871 6.21297 6.24812 6.33371 6.34662 6.42134 6.42256 6.43279 6.47954 6.48642 6.51853 6.54536 6.54849 6.56891 6.58477 6.58844 6.60493 6.60986 6.61246 6.61902 6.61918 6.62497 6.62628 6.63486 6.64129 6.64621 6.68274 6.69931 6.71038 6.71754 6.72907 6.74126 6.75289 6.76460 6.77888 6.80247 6.80356 6.80965 6.84373 6.84628 6.86400 6.86738 6.89397 6.90139 6.90829 6.92729 6.96001 6.98090 7.01495 7.02145 7.04770 7.06081 7.09363 7.10246 7.10373 7.13220 7.14191 7.15690 7.17955 7.19000 7.20308 7.20759 7.21862 7.24400 7.25593 7.26108 7.27717 7.29514 7.30384 7.30777 7.31338 7.33583 7.33927 7.34250 7.35952 7.36107 7.36704 7.38135 7.38399 7.39115 7.41143 7.41756 7.42538 7.43999 7.44269 7.45055 7.45187 7.47798 7.48784 7.49699 7.50776 7.51276 7.54171 7.54911 7.56025 7.58185 7.58842 7.59707 7.59778 7.61000 7.62564 7.63121 7.64802 7.65241 7.68377 7.68770 7.69845 7.71474 7.72191 7.73630 7.74648 7.76259 7.79553 7.80224 7.81381 7.84386 7.85490 7.88724 7.89772 7.91971 7.92249 7.94609 7.95535 7.96086 7.96558 7.97051 7.97204 7.98151 7.99415 8.00926 8.07063 8.09975 8.11999 8.14327 8.14686 8.15534 8.20549 8.26643 8.28267 8.30799 8.31257 8.33526 8.35744 8.37244 8.39842 8.40038 8.42652 8.44513 8.45439 8.47478 8.52249 8.54040 8.57747 8.76320 8.79084 8.97903 8.98115 9.08720 9.11363 9.17125 9.37430 9.39141 10.34536 10.41824 10.49772 10.62242 10.70971 10.86064 11.09685 11.17254 11.31285 11.52307 14.44905 14.45684 14.50979 14.51285 14.59117 14.70224 14.87910 14.89782 15.11467 15.14743 19.31047 19.31844 19.33697 19.34060 19.35031 19.36120 19.36847 19.37250 19.37962 19.39302 19.39733 19.40182 19.41549 19.42009 19.42572 19.46737 19.47021 19.47337 19.48968 19.52403 19.64845 19.70856 19.81712 19.86635 19.88366 23.98032 24.06783 24.31883 24.42743 24.43747 24.46722 24.66888 24.74176 24.94011 24.97490 24.97605 24.99369 25.11144 25.19812 25.35784 25.37682 25.39467 25.40694 25.78030 25.79025 36.15425 36.31111 50.27079 50.48032 66.99692 67.01768 67.06576 67.06965 67.08372 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 40 41 42 43 44 45 46 F F F F F O O N N C C C C 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 H H -0.559263 -0.432836 -0.536398 -0.445811 -0.509215 -0.471176 -0.636208 -0.477467 -0.769418 0.090658 -0.475864 -0.333364 -0.085195 0.887311 0.580712 -0.080544 0.148833 0.586999 -0.334365 -0.234242 1.746742 0.724800 0.330417 -0.176144 -0.323275 -0.248062 -0.231719 -0.193410 -0.340623 0.158270 0.243651 0.158687 0.144260 0.150603 0.153508 0.147163 0.372141 0.141170 0.173205 0.145928 0.153942 0.126196 0.132248 0.136709 0.128544 0.131899 -0.00000 2.8555 0.5413 0.3310 2.9252 -149.1346 -167.0648 -167.6472 -6.9042 -8.3344 0.9988 12.1476 -5.7826 -6.3650 -6.9042 -8.3344 0.9988 -80.9803 10.5522 6.6141 5.5371 47.2915 17.2207 1.8989 11.5538 -12.5223 6.6785 -7866.2164 -3607.1953 -1718.4079 -28.2346 -275.8542 51.3986 121.1833 8.4738 62.9345 -2114.1712 -1653.4772 -900.4321 70.9026 -40.0570 13.4483 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2024-10-08T00:00:00.000 0 Single Point CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1532.0425135 RMSD=3.696e-09 Dipole=-1.1337934,-0.1200261,0.1567237 Quadrupole=8.4078121,-3.719479,-4.6883331,-5.477294,6.4670555,-1.2005563 PG=C01 [X(C20H17F5N2O2)] 0 2.570622704 1.2681614673 -2.15431265 0 0.8738828309 -2.7997035759 0.97222931 0 1.7598974047 -1.9793907707 2.7734192055 0 0.1633644177 -0.9048088504 1.7662460397 0 5.1671379575 1.0672474603 -1.4672550032 0 -1.2842968428 -0.7994833433 -1.8815281194 0 1.1877407709 2.3046272453 0.7541909907 0 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