Gaussian 16 GINC-CIBELES14 ALCAMI Optimization Pyridalyl CONF15 gas EM64L-G16RevC.01 2-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 124 124 754 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H14Cl4F3NO3)] C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 477.0047095999997 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4854,2.0622,-3.1515;-.0107,2.6804,1.5901;5.4074,1.3035,-.5703;3.9968,-.1673,1.4654;-.629,-4.9492,1.2765;.472,-4.0551,-.3357;1.1326,-3.789,1.6995;-1.9943,3.3514,-.5978;-3.1999,.6186,1.1966;1.1589,-1.0283,-1.6977;-2.4817,-1.2396,.0739;-4.2216,2.4835,.1087;-3.0057,3.3485,.405;-3.9834,.984,.0632;-1.2247,2.2638,-.7872;-1.3163,1.5577,-1.9908;-.2567,1.8272,.1103;-2.4223,-.4555,1.1286;.4333,.0553,-1.3485;-.5089,.4788,-2.2802;.5623,.7364,-.1477;-1.5623,-.6907,2.2098;-.7855,-2.618,1.0255;-.7433,-1.7911,2.1503;-1.6763,-2.2892,.0197;.0464,-3.851,.9187;2.3054,-1.3574,-.9445;3.3947,-.3524,-1.1503;4.1588,.184,-.2112;-4.9543,2.7173,.8871;-4.6743,2.7785,-.8406;-2.5929,3.0904,1.3806;-3.3272,4.3883,.4599;-3.4877,.6838,-.8572;-4.9366,.448,.093;-.6122,-.0466,-3.2194;1.2864,.4558,.6029;-1.5432,-.0124,3.0508;-.0677,-1.9985,2.9693;-1.7545,-2.8941,-.8762;2.6265,-2.3257,-1.3309;2.0729,-1.501,.1139;3.584,-.0556,-2.1751; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6470767/Gau-3818714.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6470767/" 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 Pyridalyl CONF15 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 35 35 35 35 19 19 19 16 16 16 14 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 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 1 1 1 0 0 0 2 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 -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 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.723 1.7257 1.715 1.7206 1.338 1.3403 1.3392 1.4242 1.3457 1.4255 1.3277 1.35 1.4106 1.3156 1.3241 1.5214 1.519 1.0942 1.0923 1.0904 1.0898 1.0876 1.0939 1.3985 1.3903 1.3783 1.3883 1.4015 1.3911 1.3866 1.0811 1.08 1.373 1.0806 1.3966 1.3832 1.4912 1.0818 1.0838 1.4964 1.091 1.0931 1.3242 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 120.235 119.2414 119.0745 118.5428 116.2171 105.9671 110.3034 109.7059 107.7914 106.4441 115.5665 111.2015 104.0657 110.0161 108.4534 107.0056 108.3873 110.5857 109.366 111.6684 110.2588 106.5565 119.4549 124.1288 116.2727 118.4489 119.0325 122.5186 119.8366 117.6261 122.5147 119.7899 117.1061 123.1037 115.7953 124.6307 119.5705 119.6336 120.4541 119.9074 119.4752 118.0691 122.4544 117.8462 120.389 121.7588 117.6669 122.0286 120.2476 119.4342 119.561 121.0012 123.3942 115.6159 120.9899 106.5899 106.9507 112.2026 107.1678 111.7228 111.8692 111.1957 104.9013 112.0078 109.4593 112.1014 106.799 126.4823 116.182 117.3223 113.945 122.4111 123.6438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 12 32 33 16 17 12 34 35 11 22 20 21 28 41 42 9 22 23 40 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 1 20 1 20 2 21 2 21 19 36 19 36 19 37 19 37 24 38 24 38 16 36 16 36 17 37 17 37 23 39 23 39 22 39 22 39 11 40 11 40 5 6 7 5 6 7 29 43 29 43 29 43 3 4 3 4 -71.5082 54.8306 169.7019 114.4066 -70.1177 -153.0109 -30.2939 86.7498 -6.6639 173.1459 167.2843 -13.3972 -69.3085 172.4666 56.9906 178.6768 -1.1211 0.9677 -179.1287 66.6237 -60.3145 -177.0389 -171.2467 61.8151 -54.9093 -56.4244 176.6374 59.913 46.3369 -75.7205 166.0182 -73.8006 164.142 45.8807 170.6856 48.6282 -69.6331 -3.5042 176.474 -179.3282 0.6499 1.3528 -176.8763 176.9598 -1.2693 -179.578 -0.3767 0.444 179.6453 -177.4806 2.1042 0.7856 -179.6296 -179.4696 -0.3493 0.3334 179.4537 178.3919 -0.8138 -0.9633 179.831 -178.9248 1.5094 0.3697 -179.1961 0.6236 179.9377 -178.484 0.8302 -0.7629 179.9331 -178.0242 2.6718 -0.035 -179.9336 177.2773 -2.6213 96.2513 -144.1074 -23.9562 -80.9407 38.7005 158.8517 135.8771 -45.5031 -108.6848 69.9349 9.6297 -171.7506 178.4831 -1.5991 -0.1227 179.7951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 783 A 754 A 1224 783 3796.7412932810 43 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= 754 RedAO= T EigKep= 1.16D-06 NBF= 754 NBsUse= 750 1.00D-06 EigRej= 9.57D-07 NBFU= 750 Berny optimization. local minimum Step number 20 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00410 0.00605 0.00720 0.00930 0.01426 0.01686 0.01763 0.01977 0.02192 0.02213 0.02242 0.02249 0.02258 0.02265 0.02278 0.02307 0.02314 0.02322 0.02388 0.02417 0.02501 0.02634 0.02730 0.02845 0.03148 0.03398 0.03552 0.04155 0.04929 0.05287 0.05538 0.05748 0.06468 0.06930 0.07588 0.07819 0.08808 0.10464 0.10729 0.11246 0.11678 0.11889 0.11991 0.13159 0.14201 0.14647 0.15645 0.15883 0.15994 0.15996 0.16003 0.16038 0.16131 0.21029 0.22178 0.22358 0.23029 0.23247 0.23414 0.23530 0.24121 0.24285 0.24636 0.24728 0.24876 0.25003 0.25007 0.25036 0.25078 0.25496 0.26017 0.26698 0.29144 0.29660 0.29831 0.31215 0.32550 0.32942 0.33255 0.33629 0.33949 0.34081 0.34309 0.34428 0.34549 0.34688 0.34714 0.34863 0.35208 0.35504 0.35569 0.35598 0.35787 0.35851 0.35920 0.36187 0.37490 0.40464 0.41111 0.42537 0.42768 0.43522 0.44980 0.45279 0.46251 0.47494 0.47770 0.48407 0.48790 0.49751 0.50756 0.52451 0.55520 0.56129 0.57470 0.58267 0.60010 0.60989 0.61723 0.64209 0.69274 12.76422 -9.14849066e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.31199 3.31825 3.29314 3.30268 2.56359 2.55649 2.57213 2.73492 2.57285 2.73562 2.53690 2.58317 2.70868 2.50584 2.52802 2.88760 2.88071 2.07142 2.06670 2.05896 2.05984 2.05304 2.06597 2.65978 2.64444 2.61471 2.63377 2.66306 2.63802 2.63099 2.04291 2.03749 2.60055 2.04331 2.65408 2.62230 2.82517 2.04730 2.04854 2.83586 2.06271 2.06046 2.51224 2.04924 2.08545 2.08012 2.07963 2.05779 2.01125 1.85691 1.92075 1.90833 1.88764 1.87451 2.00355 1.92251 1.80475 1.92209 1.91268 1.89241 1.87818 1.90727 1.89522 1.96070 1.94217 1.87931 2.08584 2.16823 2.02641 2.07399 2.07044 2.13853 2.09652 2.04646 2.14005 2.09523 2.02971 2.15819 2.01308 2.17773 2.09221 2.08648 2.10916 2.08720 2.08157 2.06691 2.13470 2.05746 2.08791 2.13758 2.06776 2.09743 2.11722 2.07678 2.10621 2.10007 2.14836 2.03011 2.10468 1.86383 1.85122 1.96291 1.86625 1.96336 1.94913 1.94567 1.81495 1.93717 1.92087 1.95888 1.87971 2.20273 2.02783 2.05263 1.98793 2.13444 2.16081 -1.26993 0.91139 2.93066 2.01191 -1.21195 -2.66900 -0.53545 1.51000 -0.13098 2.99935 3.06309 -0.09818 -1.28377 2.93041 0.91381 3.12188 -0.00758 0.00850 -3.12365 1.19784 -0.98370 -3.06402 -2.96737 1.13427 -0.94604 -0.94184 -3.12338 1.07949 0.84806 -1.25207 2.92241 -1.24182 2.94123 0.83252 3.00533 0.90520 -1.20351 -0.06723 3.09741 -3.13310 0.03154 0.01060 -3.11130 3.07248 -0.04943 -3.11144 0.00163 0.00715 3.12023 -3.09416 0.04396 0.02827 -3.11679 -3.12872 -0.00992 0.00116 3.11995 3.09275 -0.02068 -0.03020 3.13955 -3.10798 0.03722 0.01310 -3.12488 0.00449 3.12971 -3.11362 0.01160 -0.00364 -3.12892 -3.10352 0.05438 -0.00302 3.12874 3.09638 -0.05505 1.34215 -2.83559 -0.73690 -1.75653 0.34892 2.44760 2.30557 -0.83548 -1.97313 1.16900 0.12002 -3.02103 3.13518 -0.00794 -0.00695 3.13311 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 0.00007 0.00009 0.00010 0.00005 0.00006 -0.00002 -0.00006 -0.00003 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00004 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00005 0.00002 -0.00001 0.00002 -0.00002 -0.00006 0.00002 0.00002 -0.00002 0.00005 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00016 -0.00021 -0.00020 0.00010 0.00008 0.00019 0.00022 0.00021 -0.00021 -0.00025 0.00004 0.00005 -0.00013 -0.00013 -0.00013 0.00004 0.00008 -0.00002 -0.00003 0.00012 0.00015 0.00014 0.00010 0.00013 0.00012 0.00012 0.00015 0.00014 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 0.00007 0.00006 0.00005 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00003 -0.00004 -0.00008 -0.00009 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00005 0.00004 0.00005 0.00004 -0.00005 -0.00004 -0.00005 -0.00003 0.00025 0.00022 0.00022 0.00025 0.00021 0.00022 -0.00000 0.00005 -0.00001 0.00004 0.00001 0.00005 0.00001 0.00000 -0.00004 -0.00004 3.31199 3.31825 3.29315 3.30268 2.56361 2.55652 2.57210 2.73491 2.57284 2.73561 2.53688 2.58315 2.70868 2.50586 2.52802 2.88759 2.88073 2.07143 2.06670 2.05896 2.05984 2.05304 2.06597 2.65982 2.64446 2.61471 2.63378 2.66307 2.63803 2.63099 2.04292 2.03749 2.60056 2.04331 2.65407 2.62231 2.82519 2.04730 2.04854 2.83586 2.06271 2.06047 2.51225 2.04925 2.08546 2.08013 2.07964 2.05779 2.01119 1.85697 1.92077 1.90832 1.88766 1.87449 2.00349 1.92253 1.80477 1.92207 1.91273 1.89240 1.87818 1.90727 1.89521 1.96072 1.94217 1.87932 2.08581 2.16826 2.02640 2.07399 2.07045 2.13852 2.09653 2.04646 2.14004 2.09522 2.02972 2.15819 2.01309 2.17774 2.09219 2.08650 2.10914 2.08719 2.08159 2.06690 2.13469 2.05745 2.08793 2.13756 2.06777 2.09743 2.11721 2.07678 2.10620 2.10008 2.14835 2.03012 2.10467 1.86381 1.85125 1.96291 1.86626 1.96335 1.94912 1.94566 1.81495 1.93716 1.92087 1.95890 1.87972 2.20274 2.02780 2.05264 1.98796 2.13444 2.16079 -1.27009 0.91118 2.93046 2.01200 -1.21187 -2.66880 -0.53523 1.51021 -0.13119 2.99910 3.06312 -0.09813 -1.28390 2.93028 0.91368 3.12191 -0.00750 0.00848 -3.12368 1.19796 -0.98355 -3.06388 -2.96727 1.13441 -0.94592 -0.94172 -3.12323 1.07963 0.84813 -1.25201 2.92246 -1.24177 2.94127 0.83255 3.00541 0.90526 -1.20346 -0.06724 3.09739 -3.13309 0.03153 0.01061 -3.11128 3.07246 -0.04942 -3.11146 0.00161 0.00715 3.12021 -3.09415 0.04398 0.02827 -3.11679 -3.12875 -0.00996 0.00108 3.11987 3.09278 -0.02065 -0.03020 3.13957 -3.10801 0.03720 0.01310 -3.12488 0.00449 3.12972 -3.11360 0.01163 -0.00359 -3.12887 -3.10347 0.05443 -0.00307 3.12870 3.09633 -0.05509 1.34240 -2.83537 -0.73668 -1.75628 0.34913 2.44782 2.30557 -0.83544 -1.97314 1.16904 0.12003 -3.02098 3.13519 -0.00793 -0.00699 3.13307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.000932 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.524802e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7526 1.7559 1.7427 1.7477 1.3566 1.3528 1.3611 1.4473 1.3615 1.4476 1.3425 1.367 1.4334 1.326 1.3378 1.5281 1.5244 1.0962 1.0936 1.0896 1.09 1.0864 1.0933 1.4075 1.3994 1.3836 1.3937 1.4092 1.396 1.3923 1.0811 1.0782 1.3762 1.0813 1.4045 1.3877 1.495 1.0834 1.084 1.5007 1.0915 1.0903 1.3294 1.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 119.4873 119.1821 119.1538 117.9027 115.2363 106.3934 110.0508 109.3393 108.1537 107.4015 114.795 110.1515 103.4045 110.1277 109.5886 108.427 107.6118 109.2787 108.5882 112.3399 111.2784 107.6767 119.5097 124.2304 116.1045 118.8309 118.6276 122.5286 120.1219 117.2533 122.6157 120.0478 116.2937 123.6551 115.3409 124.7749 119.8747 119.5465 120.8457 119.5878 119.2651 118.4253 122.3093 117.8836 119.6285 122.4744 118.4739 120.1742 121.3077 118.991 120.6771 120.3253 123.0917 116.3168 120.5893 106.7894 106.0673 112.4665 106.9284 112.4924 111.6767 111.4785 103.9891 110.9919 110.0578 112.2357 107.6997 126.2071 116.1858 117.6071 113.8998 122.2946 123.8056 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 12 32 33 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5.602097 2.779968 4.266390 2.790886 5.640031 4.812723 4.098616 4.567950 4.572775 2.756578 4.077522 5.902849 5.194665 5.306975 3.406642 3.849569 2.129697 3.863395 2.169230 3.405551 1.078195 3.557620 3.664630 3.449972 3.957887 4.395574 2.598970 2.813955 2.888922 6.664855 6.550822 4.722300 6.070115 4.887037 6.211157 4.301514 0.000000 6.754956 3.486055 7.886687 5.514688 5.169020 5.738492 4.896235 5.032876 2.552140 5.765722 3.369176 4.677963 4.483204 3.991141 4.578567 5.435515 3.826862 2.159098 5.014790 5.639128 4.073008 1.081272 3.396715 2.158894 3.812445 4.667905 5.805536 6.555257 6.506976 4.816767 5.713407 3.583917 5.333852 4.401483 4.530937 6.528747 3.939337 0.000000 7.929377 4.854805 7.035224 4.256022 3.147412 4.012032 2.615593 6.775875 4.474781 5.163981 3.873301 6.772359 6.607182 5.761688 5.900121 6.403232 4.861110 3.382073 5.013564 6.040958 4.327122 2.142157 2.163982 1.083385 3.386999 2.727099 4.686973 5.561202 5.479725 7.092656 7.694542 5.809284 7.553142 5.809611 6.204403 6.754662 3.767641 2.509554 0.000000 5.684513 6.262915 8.007575 6.263689 3.496763 2.454082 3.892145 6.307882 4.370677 3.442014 2.061704 6.069495 6.521810 4.636126 5.211354 4.704880 4.994537 3.246965 3.646782 3.932895 4.257794 3.816696 2.152150 3.391965 1.084041 2.738545 4.000158 5.459413 6.323657 6.749687 6.483582 6.378217 7.606321 4.040701 4.769454 3.985888 4.576540 4.895280 4.298880 0.000000 7.016007 6.408577 4.696754 3.857590 4.830217 2.974143 3.343776 7.399426 6.941114 2.000609 5.196882 8.431821 8.171613 7.401641 6.041461 5.595181 5.279711 5.827456 3.256393 4.331110 3.897142 5.736031 4.023085 4.885001 4.248390 3.597783 1.091539 2.137068 3.184443 9.299225 8.853382 7.921154 9.154744 6.652899 7.995018 4.396661 3.659249 6.561588 5.167655 4.044938 0.000000 6.625774 4.916490 4.439314 2.713262 4.226552 2.987862 2.487473 6.359082 5.650984 2.088816 4.247937 7.325879 6.956353 6.357314 5.060224 4.996340 4.049997 4.539926 2.678912 4.012506 2.709046 4.203107 2.914953 3.393388 3.444868 2.901995 1.090346 2.163155 2.702201 8.099316 7.913526 6.538892 7.937121 5.792587 7.032542 4.484816 2.192932 4.922235 3.616867 3.709956 1.761815 0.000000 6.825008 5.978684 2.810070 3.699663 7.170583 5.491369 5.373683 6.990742 7.734159 2.693481 6.558015 8.711638 8.068749 8.076727 5.739747 5.412155 4.986532 6.927166 3.381521 4.344185 3.796295 6.862797 5.898794 6.356269 6.023242 5.861753 2.205495 1.084412 2.068679 9.663078 9.040363 7.907176 8.866232 7.297424 8.901413 4.548491 3.608079 7.447188 6.589266 6.007258 2.599449 3.104243 0.000000 C18H14Cl4F3NO3 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 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.766,-1.3586,2.3912;-1.0607,-1.6947,-2.3415;4.1388,-3.7302,-.1564;3.6185,-1.1343,-1.4012;2.5007,4.4715,-.0162;2.459,3.0664,1.6435;3.2585,2.4552,-.291;-3.5224,-1.8177,-.5083;-2.8187,1.5773,-1.2333;1.1625,-.3938,2.1064;-1.3737,2.2625,.4358;-4.8122,.3096,-.817;-4.1676,-.9244,-1.4466;-3.8373,1.3271,-.2356;-2.3446,-1.4489,.0666;-2.2879,-1.2378,1.4571;-1.1301,-1.3491,-.6213;-1.5965,1.9671,-.8376;.0676,-.7751,1.3822;-1.114,-.912,2.1129;.0638,-1.0021,.0086;-.6046,2.0219,-1.8371;.9143,2.7113,-.1173;.6643,2.4025,-1.4644;-.1345,2.6239,.7871;2.2705,3.1746,.3083;2.4386,-.3227,1.4576;2.9955,-1.6901,1.1892;3.5097,-2.117,.04;-5.4057,.7854,-1.6063;-5.5033,.0086,-.0246;-3.465,-.6252,-2.2237;-4.938,-1.548,-1.9002;-3.3662,.9729,.677;-4.339,2.2708,-.0056;-1.1053,-.7366,3.1796;.9562,-.9223,-.5912;-.8536,1.7474,-2.8529;1.4639,2.4494,-2.1939;.0228,2.8429,1.8371;3.0703,.2047,2.1748;2.3841,.2852,.5541;2.9706,-2.3882,2.0187; 0.1592813 0.1064495 0.0833790 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= 770 770 770 770 770 MxSgAt= 43 MxSgA2= 43. 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= 754 RedAO= T EigKep= 1.05D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 8.61D-07 NBFU= 751 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= 771 770 770 770 771 MxSgAt= 43 MxSgA2= 43. 1 -3.58904997e-01 2.23354184e-01 -3.77712996e-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 17 17 17 17 9 9 9 8 8 8 7 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 -0.009685186 0.003307079 -0.010571014 0.003012655 0.006630056 0.012466518 0.010393441 0.009653227 -0.003651941 -0.001934153 -0.003122351 0.013905804 -0.007904836 -0.013806959 0.004889025 0.004895616 -0.002653269 -0.013837461 0.012611934 0.000771957 0.009021460 -0.000258419 0.010794976 -0.004568647 -0.002238608 0.008881233 0.008024855 -0.002603247 -0.008585050 -0.008641184 -0.006905114 0.001536803 -0.009582580 -0.004008929 0.001152767 -0.000765204 -0.007010768 0.003958401 0.009177635 -0.007406179 0.001661486 -0.009610077 0.002234151 -0.005782291 -0.000097112 0.004405031 -0.001881686 0.001597551 0.001628631 -0.002863677 -0.003997558 0.004477386 -0.003473657 0.005685840 -0.004351130 0.006353894 0.000794459 -0.000107582 -0.002746887 -0.004169577 0.004184630 -0.001593361 0.004434879 0.000108060 0.002301529 0.004270449 -0.000362569 0.001667694 0.000614556 0.003631367 -0.000895039 0.005226514 0.001707431 -0.007684583 -0.005761504 -0.005629018 0.011284604 -0.000376225 0.008437985 -0.004926309 0.006002423 -0.000154128 -0.001515202 -0.004711414 -0.004336922 -0.002723635 -0.003665777 -0.000584432 -0.000306598 0.001776529 0.000358110 0.000467667 -0.001473384 0.001313752 -0.001874965 -0.000648563 0.000482883 0.001259427 -0.000735923 0.001752802 -0.000284389 0.001563776 0.000002535 -0.001138533 0.000943847 0.000513873 -0.000584130 0.000132591 -0.000121106 -0.000400105 -0.000874801 -0.000697312 0.001045999 -0.000093758 0.001459935 -0.001478643 -0.000178564 0.001461435 -0.001429542 -0.000525729 -0.000794825 -0.001039654 -0.000931381 -0.001297134 0.000205866 -0.000125577 -0.000682049 -0.000144150 -0.000933758 0.013905804 0.005076296 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3115.56547436079 -3115.56547646881 -0.000002108010 -3115.56547646315 0.000000005652 -3115.56547648856 -0.000000025411 -3115.56547649000 -0.000000001431 -3115.56547649091 -0.000000000912 -3115.56547649059 0.000000000314 -3115.56547649064 -0.000000000044 -3115.56547649059 0.000000000043 -3115.56547649 9 3.106579770064e+03 -1.493920649732e+04 4.928367236768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414336960 LenY= 1413723088 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) PT171087.100S Tue Sep 3 00:44:36 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 Cl Cl Cl Cl F F F O O O N 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 0.273159 -0.274429 0.538624 0.308456 -0.029844 -0.059685 -0.095772 -0.034464 0.097768 0.016002 0.085538 -0.351472 -0.268972 -0.154362 -1.048431 1.235546 0.273171 -0.013062 -1.116523 -0.101605 0.151597 -0.467281 -0.403218 -0.267481 -0.027899 0.680069 -0.328139 -0.348310 -0.518297 0.158197 0.188384 0.179323 0.158449 0.211450 0.165642 0.146915 0.121736 0.144517 0.149779 0.145715 0.184323 0.128081 0.166809 -0.00000 -101.58782 -101.58312 -101.56778 -101.56357 -24.72902 -24.72652 -24.72198 -19.17846 -19.17767 -19.15778 -14.33378 -10.44559 -10.31037 -10.29389 -10.26122 -10.25889 -10.25870 -10.25694 -10.25437 -10.24187 -10.23806 -10.23514 -10.22356 -10.21890 -10.21634 -10.20641 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1.97529 1.97822 1.98758 1.99139 1.99704 2.00159 2.01194 2.02915 2.03257 2.04975 2.05880 2.06623 2.08840 2.09488 2.10335 2.11426 2.11980 2.12634 2.13091 2.15732 2.16096 2.16414 2.17747 2.20453 2.21755 2.22023 2.24239 2.24718 2.24993 2.25575 2.26248 2.27121 2.29069 2.29382 2.30125 2.31074 2.31517 2.33427 2.34000 2.34399 2.36317 2.37327 2.37611 2.37838 2.40403 2.41075 2.44116 2.46191 2.47329 2.48377 2.49016 2.50850 2.52508 2.52768 2.54452 2.54721 2.55800 2.56435 2.57420 2.58033 2.60538 2.62274 2.62652 2.64099 2.65194 2.66800 2.67650 2.69972 2.70410 2.72023 2.73163 2.73631 2.74398 2.75626 2.77474 2.77607 2.78288 2.79095 2.79891 2.80750 2.81535 2.82485 2.82816 2.83237 2.84342 2.84762 2.85183 2.86803 2.87760 2.88693 2.90038 2.91278 2.92142 2.93399 2.94416 2.94823 2.95706 2.96055 2.97667 2.98659 2.99384 3.00369 3.02160 3.05275 3.06570 3.08507 3.09419 3.11554 3.11965 3.13513 3.15044 3.16704 3.17262 3.18192 3.19703 3.20148 3.21640 3.22044 3.24647 3.26437 3.27021 3.30463 3.32686 3.36409 3.37889 3.38308 3.40978 3.42649 3.44761 3.48586 3.49619 3.53518 3.54649 3.62497 3.69391 3.70593 3.71778 3.74027 3.74215 3.74678 3.76772 3.77342 3.77552 3.78415 3.78711 3.79850 3.82925 3.85203 3.87323 3.87684 3.90450 3.92641 3.95924 3.96671 4.00088 4.03331 4.06105 4.06849 4.08739 4.09804 4.10592 4.13017 4.14814 4.15777 4.18709 4.19901 4.22753 4.27195 4.33185 4.44206 4.50329 4.71042 4.83022 4.90943 4.93308 5.12890 5.13822 5.18808 5.21669 5.37909 5.42078 5.42698 5.73375 5.82629 5.83577 6.33421 6.36627 6.39104 6.39572 6.41188 6.44809 6.50429 6.72179 6.76244 9.74903 9.81158 9.81948 9.89148 23.49396 23.52563 23.55523 23.72428 23.83801 23.87681 23.88036 23.89342 23.91803 23.92685 23.96027 23.96329 24.00051 24.06140 24.06833 24.13391 24.13818 24.17161 25.84540 25.91925 25.95047 25.97237 26.06193 26.15470 26.25601 26.30710 26.54251 26.55893 26.80947 26.95590 35.67921 49.96079 49.97281 49.99618 66.75412 66.77349 66.82948 215.74011 215.81212 215.82007 215.90561 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 Cl Cl Cl Cl F F F O O O N 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 0.268045 -0.352058 0.507420 0.332406 -0.032300 -0.087910 -0.061435 -0.040081 0.062661 0.019358 0.109614 -0.440524 -0.223828 -0.127843 -1.210960 1.527733 0.286389 -0.137947 -1.387515 -0.365964 0.705798 -0.277285 -0.183493 -0.421303 -0.268128 0.779811 -0.369720 -0.359588 -0.519852 0.159404 0.191381 0.179706 0.161997 0.219548 0.167929 0.150058 0.093469 0.146845 0.158004 0.156532 0.187071 0.126713 0.169842 -0.00000 -3.77620015e-01 3.78602284e-01 -3.21431011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9598 0.9623 -0.8170 1.5858 -190.5172 -207.2434 -189.4387 -9.7827 7.2338 -4.4140 5.2159 -11.5103 6.2944 -9.7827 7.2338 -4.4140 -45.5125 6.7761 -11.7207 9.9775 19.2787 -13.0895 21.6400 17.5928 2.4664 -16.7724 -8850.8429 -5314.3901 -2314.9575 17.9029 165.9865 -46.3986 40.0643 10.9806 24.5429 -2491.3926 -1873.8036 -1246.0976 13.1374 5.5321 51.4004 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0.000000854 0.000004398 -0.000005558 -0.000000824 0.000000376 0.000000966 -0.000004386 0.000003850 0.000013232 0.000010300 -0.000004821 -0.000003754 -0.000000029 0.000009839 0.000001101 0.000006572 -0.000006508 -0.000004393 -0.000004935 -0.000001369 -0.000000862 -0.000002322 0.000000266 -0.000001654 -0.000001464 -0.000002339 -0.000002486 0.000001593 0.000001262 0.000000137 0.000002806 0.000001855 0.000000542 -0.000002409 -0.000001279 0.000000557 -0.000002812 0.000001050 -0.000000077 -0.000000655 -0.000001357 0.000000164 0.000001168 0.000000204 -0.000001193 -0.000000420 -0.000001149 -0.000000414 -0.000000783 0.000000334 -0.000000813 -0.000000849 0.000000753 -0.000000478 0.000005129 0.000001847 -0.000002019 -0.000001261 -0.000001904 0.000001037 0.000000372 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.605,2.1752,-3.2217;.0211,2.7028,1.538;5.4493,.9822,-.3401;3.6893,-.4017,1.5431;-.2308,-4.7798,1.783;.4161,-4.2049,-.2125;1.4756,-3.4589,1.5414;-2.0694,3.4065,-.5999;-3.2186,.5976,1.2267;1.102,-.9587,-1.9035;-2.3951,-1.2384,.089;-4.2695,2.4617,.1423;-3.0568,3.3369,.4558;-3.9869,.9661,.0564;-1.2752,2.3285,-.8469;-1.3794,1.6586,-2.0804;-.2708,1.8764,.0164;-2.3921,-.4582,1.1613;.3897,.1387,-1.5074;-.5685,.5893,-2.4171;.5467,.7891,-.2865;-1.5445,-.6571,2.2694;-.6618,-2.5507,1.0969;-.6727,-1.7212,2.2301;-1.5379,-2.265,.0594;.2397,-3.7422,1.0465;2.1727,-1.432,-1.0764;3.3692,-.5298,-1.1566;4.0653,-.0553,-.1282;-4.9996,2.648,.9385;-4.7258,2.7769,-.8002;-2.5903,3.0121,1.3853;-3.3745,4.3729,.5734;-3.4283,.7021,-.8372;-4.9141,.3868,.0516;-.6852,.0819,-3.3646;1.2843,.4839,.4384;-1.5826,.0318,3.102;.0068,-1.9097,3.0526;-1.5501,-2.8756,-.8363;2.4142,-2.4119,-1.4924;1.8367,-1.5814,-.0499;3.6869,-.2437,-2.1532; Gaussian 16 GINC-CIBELES14 ALCAMI Optimization Pyridalyl CONF15 gas EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] 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 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.605,2.1752,-3.2217;.0211,2.7028,1.538;5.4493,.9822,-.3401;3.6893,-.4017,1.5431;-.2308,-4.7798,1.783;.4161,-4.2049,-.2125;1.4756,-3.4589,1.5414;-2.0694,3.4065,-.5999;-3.2186,.5976,1.2267;1.102,-.9587,-1.9035;-2.3951,-1.2384,.089;-4.2695,2.4617,.1423;-3.0568,3.3369,.4558;-3.9869,.9661,.0564;-1.2752,2.3285,-.8469;-1.3794,1.6586,-2.0804;-.2708,1.8764,.0164;-2.3921,-.4582,1.1613;.3897,.1387,-1.5074;-.5685,.5893,-2.4171;.5467,.7891,-.2865;-1.5445,-.6571,2.2694;-.6618,-2.5507,1.0969;-.6727,-1.7212,2.2301;-1.5379,-2.265,.0594;.2397,-3.7422,1.0465;2.1727,-1.432,-1.0764;3.3692,-.5298,-1.1566;4.0653,-.0553,-.1282;-4.9996,2.648,.9385;-4.7258,2.7769,-.8002;-2.5903,3.0121,1.3853;-3.3745,4.3729,.5734;-3.4283,.7021,-.8372;-4.9141,.3868,.0516;-.6852,.0819,-3.3646;1.2843,.4839,.4384;-1.5826,.0318,3.102;.0068,-1.9097,3.0526;-1.5501,-2.8756,-.8363;2.4142,-2.4119,-1.4924;1.8367,-1.5814,-.0499;3.6869,-.2437,-2.1532; Optimization Pyridalyl CONF15 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 35 35 35 35 19 19 19 16 16 16 14 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 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 1 1 1 0 0 0 2 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 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 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 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7526 1.7559 1.7427 1.7477 1.3566 1.3528 1.3611 1.4473 1.3615 1.4476 1.3425 1.367 1.4334 1.326 1.3378 1.5281 1.5244 1.0962 1.0936 1.0896 1.09 1.0864 1.0933 1.4075 1.3994 1.3836 1.3937 1.4092 1.396 1.3923 1.0811 1.0782 1.3762 1.0813 1.4045 1.3877 1.495 1.0834 1.084 1.5007 1.0915 1.0903 1.3294 1.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 119.4873 119.1821 119.1538 117.9027 115.2363 106.3934 110.0508 109.3393 108.1537 107.4015 114.795 110.1515 103.4045 110.1277 109.5886 108.427 107.6118 109.2787 108.5882 112.3399 111.2784 107.6767 119.5097 124.2304 116.1045 118.8309 118.6276 122.5286 120.1219 117.2533 122.6157 120.0478 116.2937 123.6551 115.3409 124.7749 119.8747 119.5465 120.8457 119.5878 119.2651 118.4253 122.3093 117.8836 119.6285 122.4744 118.4739 120.1742 121.3077 118.991 120.6771 120.3253 123.0917 116.3168 120.5893 106.7894 106.0673 112.4665 106.9284 112.4924 111.6767 111.4785 103.9891 110.9919 110.0578 112.2357 107.6997 126.2071 116.1858 117.6071 113.8998 122.2946 123.8056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 12 32 33 16 17 12 34 35 11 22 20 21 28 41 42 9 22 23 40 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 1 20 1 20 2 21 2 21 19 36 19 36 19 37 19 37 24 38 24 38 16 36 16 36 17 37 17 37 23 39 23 39 22 39 22 39 11 40 11 40 5 6 7 5 6 7 29 43 29 43 29 43 3 4 3 4 -72.7616 52.2189 167.9146 115.2737 -69.4396 -152.9223 -30.6787 86.5164 -7.5045 171.8499 175.5019 -5.6254 -73.5545 167.9003 52.3576 178.8703 -0.4344 0.4871 -178.9717 68.631 -56.3619 -175.5553 -170.0179 64.9891 -54.2042 -53.9635 -178.9565 61.8502 48.5905 -71.7383 167.4416 -71.1512 168.52 47.7 172.193 51.8642 -68.9558 -3.8522 177.4683 -179.5134 1.807 0.6075 -178.2645 176.04 -2.832 -178.2722 0.0937 0.4099 178.7758 -177.2826 2.5188 1.6199 -178.5787 -179.2624 -0.5685 0.0663 178.7602 177.2016 -1.185 -1.7305 179.8829 -178.0742 2.1325 0.7508 -179.0425 0.2571 179.3189 -178.3971 0.6647 -0.2085 -179.2736 -177.8188 3.116 -0.1728 179.2637 177.4092 -3.1543 76.8997 -162.4671 -42.2214 -100.6416 19.9915 140.2372 132.0997 -47.8695 -113.0522 66.9786 6.8768 -173.0924 179.6327 -0.4546 -0.3984 179.5142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00342 0.00381 0.00466 0.00574 0.00852 0.01196 0.01354 0.01452 0.01546 0.01606 0.01730 0.01907 0.02109 0.02213 0.02233 0.02443 0.02521 0.02605 0.02752 0.02838 0.02870 0.03082 0.03164 0.03430 0.03518 0.03807 0.04250 0.04331 0.04735 0.04991 0.05736 0.05988 0.06170 0.06424 0.07416 0.07797 0.08189 0.09510 0.09988 0.10055 0.10626 0.10833 0.11046 0.11280 0.11841 0.11936 0.12070 0.12619 0.12874 0.12976 0.13257 0.14236 0.14753 0.15665 0.15765 0.16130 0.18457 0.18703 0.18784 0.19059 0.19322 0.19962 0.20380 0.21099 0.21471 0.21907 0.22490 0.22733 0.22814 0.23183 0.23791 0.24791 0.25238 0.25776 0.26102 0.26424 0.26783 0.27046 0.28209 0.28605 0.29227 0.31110 0.31367 0.31907 0.32493 0.32563 0.32754 0.33345 0.33413 0.33684 0.33874 0.34095 0.34374 0.35052 0.35121 0.35372 0.35439 0.35802 0.35867 0.36076 0.36527 0.36653 0.36826 0.38490 0.39554 0.40854 0.41574 0.42468 0.43740 0.45476 0.46619 0.46991 0.47350 0.49082 0.49821 0.51870 0.53280 0.56556 0.61136 0.63816 0.65957 3.09283 Angle between quadratic step and forces= 84.68 degrees. 1 2 0.00082086 0.00000074 0.00000028 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 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 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 3.31199 3.31825 3.29314 3.30268 2.56359 2.55649 2.57213 2.73492 2.57285 2.73562 2.53690 2.58317 2.70868 2.50584 2.52802 2.88760 2.88071 2.07142 2.06670 2.05896 2.05984 2.05304 2.06597 2.65978 2.64444 2.61471 2.63377 2.66306 2.63802 2.63099 2.04291 2.03749 2.60055 2.04331 2.65408 2.62230 2.82517 2.04730 2.04854 2.83586 2.06271 2.06046 2.51224 2.04924 2.08545 2.08012 2.07963 2.05779 2.01125 1.85691 1.92075 1.90833 1.88764 1.87451 2.00355 1.92251 1.80475 1.92209 1.91268 1.89241 1.87818 1.90727 1.89522 1.96070 1.94217 1.87931 2.08584 2.16823 2.02641 2.07399 2.07044 2.13853 2.09652 2.04646 2.14005 2.09523 2.02971 2.15819 2.01308 2.17773 2.09221 2.08648 2.10916 2.08720 2.08157 2.06691 2.13470 2.05746 2.08791 2.13758 2.06776 2.09743 2.11722 2.07678 2.10621 2.10007 2.14836 2.03011 2.10468 1.86383 1.85122 1.96291 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1.19786 -0.98365 -3.06396 -2.96734 1.13433 -0.94598 -0.94172 -3.12323 1.07964 0.84833 -1.25180 2.92268 -1.24160 2.94145 0.83275 3.00552 0.90539 -1.20332 -0.06728 3.09729 -3.13304 0.03153 0.01060 -3.11119 3.07236 -0.04943 -3.11151 0.00158 0.00715 3.12024 -3.09402 0.04402 0.02831 -3.11684 -3.12881 -0.01003 0.00110 3.11987 3.09289 -0.02056 -0.03016 3.13958 -3.10815 0.03715 0.01304 -3.12485 0.00451 3.12968 -3.11358 0.01159 -0.00360 -3.12884 -3.10345 0.05451 -0.00307 3.12869 3.09628 -0.05514 1.34374 -2.83409 -0.73541 -1.75490 0.35045 2.44913 2.30586 -0.83522 -1.97277 1.16934 0.12032 -3.02075 3.13511 -0.00800 -0.00701 3.13306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.004676 0.000821 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.947909e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 783 A 754 A 754 1224 783 124 124 3788.7624740037 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 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5.060224 4.996340 4.049997 4.539926 2.678912 4.012506 2.709046 4.203107 2.914953 3.393388 3.444868 2.901995 1.090346 2.163155 2.702201 8.099316 7.913526 6.538892 7.937121 5.792587 7.032542 4.484816 2.192932 4.922235 3.616867 3.709956 1.761815 0.000000 6.825008 5.978684 2.810070 3.699663 7.170583 5.491369 5.373683 6.990742 7.734159 2.693481 6.558015 8.711638 8.068749 8.076727 5.739747 5.412155 4.986532 6.927166 3.381521 4.344185 3.796295 6.862797 5.898794 6.356269 6.023242 5.861753 2.205495 1.084412 2.068679 9.663078 9.040363 7.907176 8.866232 7.297424 8.901413 4.548491 3.608079 7.447188 6.589266 6.007258 2.599449 3.104243 0.000000 C18H14Cl4F3NO3 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 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.766,-1.3586,2.3912;-1.0607,-1.6947,-2.3415;4.1388,-3.7302,-.1564;3.6185,-1.1343,-1.4012;2.5007,4.4715,-.0162;2.459,3.0664,1.6435;3.2585,2.4552,-.291;-3.5224,-1.8177,-.5083;-2.8187,1.5773,-1.2333;1.1625,-.3938,2.1064;-1.3737,2.2625,.4358;-4.8122,.3096,-.817;-4.1676,-.9244,-1.4466;-3.8373,1.3271,-.2356;-2.3446,-1.4489,.0666;-2.2879,-1.2378,1.4571;-1.1301,-1.3491,-.6213;-1.5965,1.9671,-.8376;.0676,-.7751,1.3822;-1.114,-.912,2.1129;.0638,-1.0021,.0086;-.6046,2.0219,-1.8371;.9143,2.7113,-.1173;.6643,2.4025,-1.4644;-.1345,2.6239,.7871;2.2705,3.1746,.3083;2.4386,-.3227,1.4576;2.9955,-1.6901,1.1892;3.5097,-2.117,.04;-5.4057,.7854,-1.6063;-5.5033,.0086,-.0246;-3.465,-.6252,-2.2237;-4.938,-1.548,-1.9002;-3.3662,.9729,.677;-4.339,2.2708,-.0056;-1.1053,-.7366,3.1796;.9562,-.9223,-.5912;-.8536,1.7474,-2.8529;1.4639,2.4494,-2.1939;.0228,2.8429,1.8371;3.0703,.2047,2.1748;2.3841,.2852,.5541;2.9706,-2.3882,2.0187; 0.1592813 0.1064495 0.0833790 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= 754 RedAO= T EigKep= 1.05D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 8.61D-07 NBFU= 751 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= 771 770 770 770 771 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.56547649045 -3115.56547648991 0.000000000538 -3115.56547649 2 3.106579770156e+03 -1.493920649808e+04 4.928367237432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414336960 LenY= 1413723088 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13284 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= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.25% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 7.77D-14 1.00D-09 XBig12= 3.37D+02 5.95D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 7.77D-14 1.00D-09 XBig12= 1.08D+02 2.04D+00. 129 vectors produced by pass 2 Test12= 7.77D-14 1.00D-09 XBig12= 1.14D+00 8.20D-02. 129 vectors produced by pass 3 Test12= 7.77D-14 1.00D-09 XBig12= 6.53D-03 8.95D-03. 129 vectors produced by pass 4 Test12= 7.77D-14 1.00D-09 XBig12= 2.68D-05 8.69D-04. 129 vectors produced by pass 5 Test12= 7.77D-14 1.00D-09 XBig12= 5.63D-08 1.71D-05. 73 vectors produced by pass 6 Test12= 7.77D-14 1.00D-09 XBig12= 7.56D-11 5.32D-07. 3 vectors produced by pass 7 Test12= 7.77D-14 1.00D-09 XBig12= 1.13D-13 2.44D-08. 1 vectors produced by pass 8 Test12= 7.77D-14 1.00D-09 XBig12= 1.67D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 851 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.133 5.857 222.361 -7.576 9.571 262.992 477.001 23.645 322.079 -16.831 30.230 482.549 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99264.200S Tue Sep 3 04:13:52 2024 -101.58782 -101.58312 -101.56778 -101.56357 -24.72902 -24.72652 -24.72198 -19.17846 -19.17767 -19.15778 -14.33378 -10.44559 -10.31037 -10.29389 -10.26122 -10.25889 -10.25870 -10.25694 -10.25437 -10.24187 -10.23806 -10.23514 -10.22356 -10.21890 -10.21634 -10.20641 -10.20029 -10.19760 -10.18936 -9.50240 -9.49748 -9.48264 -9.47827 -7.26725 -7.26252 -7.25713 -7.25664 -7.25207 -7.25175 -7.24729 -7.24300 -7.23746 -7.23697 -7.23319 -7.23249 -1.33111 -1.24577 -1.24012 -1.10338 -1.09277 -1.07522 -0.97117 -0.93919 -0.91442 -0.88735 -0.85790 -0.85248 -0.84213 -0.82354 -0.80946 -0.79604 -0.76518 -0.75389 -0.73232 -0.71794 -0.69951 -0.67356 -0.65882 -0.63282 -0.62551 -0.61239 -0.60975 -0.60271 -0.59398 -0.58312 -0.56814 -0.55847 -0.54219 -0.53861 -0.52816 -0.51570 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2.62652 2.64099 2.65194 2.66800 2.67650 2.69972 2.70410 2.72023 2.73163 2.73631 2.74398 2.75626 2.77474 2.77607 2.78288 2.79095 2.79891 2.80750 2.81535 2.82485 2.82816 2.83237 2.84342 2.84762 2.85183 2.86803 2.87760 2.88693 2.90038 2.91278 2.92142 2.93399 2.94416 2.94823 2.95706 2.96055 2.97667 2.98659 2.99384 3.00369 3.02160 3.05275 3.06570 3.08507 3.09419 3.11554 3.11965 3.13513 3.15044 3.16704 3.17262 3.18192 3.19703 3.20148 3.21640 3.22044 3.24647 3.26437 3.27021 3.30463 3.32686 3.36409 3.37889 3.38308 3.40978 3.42649 3.44761 3.48586 3.49619 3.53518 3.54649 3.62497 3.69391 3.70593 3.71778 3.74027 3.74215 3.74678 3.76772 3.77342 3.77552 3.78415 3.78711 3.79850 3.82925 3.85203 3.87323 3.87684 3.90450 3.92641 3.95924 3.96671 4.00088 4.03331 4.06105 4.06849 4.08739 4.09804 4.10592 4.13017 4.14814 4.15777 4.18709 4.19901 4.22753 4.27195 4.33185 4.44206 4.50329 4.71042 4.83022 4.90943 4.93308 5.12890 5.13822 5.18808 5.21669 5.37909 5.42078 5.42698 5.73375 5.82629 5.83577 6.33421 6.36627 6.39104 6.39572 6.41188 6.44809 6.50429 6.72179 6.76244 9.74903 9.81158 9.81948 9.89148 23.49396 23.52563 23.55523 23.72428 23.83801 23.87681 23.88036 23.89342 23.91803 23.92685 23.96027 23.96329 24.00051 24.06140 24.06833 24.13391 24.13818 24.17161 25.84540 25.91925 25.95047 25.97237 26.06193 26.15470 26.25601 26.30710 26.54251 26.55893 26.80947 26.95590 35.67921 49.96079 49.97281 49.99618 66.75412 66.77349 66.82948 215.74011 215.81212 215.82007 215.90561 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 Cl Cl Cl Cl F F F O O O N 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 0.268045 -0.352058 0.507420 0.332406 -0.032300 -0.087910 -0.061435 -0.040081 0.062661 0.019358 0.109614 -0.440524 -0.223828 -0.127843 -1.210960 1.527733 0.286389 -0.137947 -1.387515 -0.365964 0.705798 -0.277285 -0.183493 -0.421303 -0.268128 0.779811 -0.369720 -0.359588 -0.519852 0.159404 0.191381 0.179706 0.161997 0.219548 0.167929 0.150058 0.093469 0.146845 0.158004 0.156532 0.187071 0.126713 0.169842 -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 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C 0.268045 -0.352058 0.507420 0.332406 -0.032300 -0.087910 -0.061435 -0.040081 0.062661 0.019358 0.109614 -0.089739 0.117875 0.259633 -1.210960 1.527733 0.286389 -0.137947 -1.387515 -0.215906 0.799267 -0.130440 -0.183493 -0.263299 -0.111596 0.779811 -0.055937 -0.189746 -0.519852 0.00000 -3.77620373e-01 3.78602323e-01 -3.21430696e-01 3.29133096e+02 5.85667974e+00 2.22360848e+02 -7.57570238e+00 9.57144749e+00 2.62991950e+02 -2.1690 -1.0658 -0.0011 0.0007 0.0011 4.1774 16.2353 19.0963 28.7912 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2295 19.0912 28.7909 30.8988 37.1138 46.6517 56.4142 63.3429 72.4552 75.8844 98.4769 125.4100 131.6085 135.5782 162.1092 189.4897 203.9295 215.8331 217.7642 228.2013 234.8364 244.5687 259.1540 274.0739 286.7300 311.7857 322.8014 361.7213 383.7461 392.8277 396.3595 402.8556 435.4445 440.1816 459.1444 466.1884 476.9756 504.9188 516.8572 527.7218 539.0582 546.1646 571.2711 602.8855 604.8675 618.6402 650.2245 656.5996 667.4862 713.0265 753.1959 759.2016 774.7181 791.2765 801.8733 842.6681 849.6701 853.8243 861.7793 864.3997 871.9612 875.4781 916.4369 962.4849 970.8363 989.6110 993.0924 1007.9634 1022.2022 1049.5268 1063.3480 1080.1938 1087.4911 1094.1701 1102.1583 1114.5126 1118.3208 1121.5890 1165.7236 1216.0137 1240.6663 1251.8796 1269.0642 1274.8754 1280.1565 1297.2185 1307.0659 1320.7138 1327.2645 1331.5473 1342.9906 1348.8377 1390.2005 1399.7166 1408.0721 1419.7736 1431.4242 1434.5777 1467.0427 1484.5741 1509.9456 1512.6461 1516.6616 1532.4513 1588.2526 1603.5590 1631.9242 1648.7295 1679.0168 3025.1237 3054.9179 3068.9998 3074.1593 3083.2381 3117.2119 3128.6317 3153.8295 3178.3915 3180.8533 3188.8575 3214.6548 3214.6726 3244.0121 12.3646 12.7640 14.6860 12.6485 16.2009 15.1200 7.2650 10.8852 7.1398 9.5469 7.7137 7.3675 6.8582 8.5605 8.4094 8.3811 6.4054 5.2604 9.5219 5.7465 5.0704 5.3176 2.9007 5.3092 4.9094 4.4118 6.4882 5.8179 5.7270 8.3259 5.3672 8.1188 6.2101 5.4801 6.0878 7.5760 4.8582 4.4599 4.3159 5.2114 3.5457 3.8995 9.4972 5.7450 4.5570 3.0551 8.0547 4.7277 8.1851 4.5211 7.4057 6.6811 4.5473 1.9727 8.3466 1.4009 1.7005 1.4888 5.6489 4.4458 1.4953 2.9979 5.1602 1.4429 3.0262 3.6719 1.3392 2.3393 4.7076 7.0042 2.4149 2.6791 3.1870 9.0868 2.2362 3.6381 3.2812 4.4325 1.3005 1.9341 1.6880 1.1839 1.6449 2.1341 1.6119 1.8484 3.2025 4.4146 2.1546 1.3448 1.7809 2.2040 1.4911 1.4970 1.3185 1.5714 2.9134 2.2920 1.0941 2.3416 1.0912 1.3214 1.4555 1.6797 8.2608 7.2154 6.7293 5.6162 7.6827 1.0651 1.0713 1.0595 1.0814 1.0744 1.1048 1.1082 1.0931 1.0898 1.0919 1.0904 1.0928 1.0950 1.0904 0.0019 0.0027 0.0072 0.0071 0.0131 0.0194 0.0136 0.0257 0.0221 0.0324 0.0441 0.0683 0.0700 0.0927 0.1302 0.1773 0.1569 0.1444 0.2660 0.1763 0.1647 0.1874 0.1148 0.2350 0.2378 0.2527 0.3983 0.4485 0.4969 0.7570 0.4968 0.7763 0.6938 0.6256 0.7562 0.9701 0.6512 0.6699 0.6793 0.8551 0.6070 0.6853 1.8261 1.2303 0.9823 0.6889 2.0064 1.2009 2.1486 1.3543 2.4753 2.2689 1.6080 0.7277 3.1621 0.5861 0.7233 0.6395 2.4718 1.9572 0.6698 1.3538 2.5534 0.7875 1.6805 2.1187 0.7781 1.4003 2.8982 4.5457 1.6088 1.8418 2.2207 6.4096 1.6005 2.6626 2.4178 3.2853 1.0413 1.6851 1.5309 1.0932 1.5608 2.0437 1.5564 1.8327 3.2235 4.5369 2.2363 1.4049 1.8925 2.3626 1.6979 1.7281 1.5402 1.8663 3.5171 2.7792 1.3873 3.0407 1.4658 1.7814 1.9726 2.3241 12.2776 10.9316 10.5589 8.9948 12.7608 5.7429 5.8909 5.8795 6.0212 6.0177 6.3248 6.3913 6.4062 6.4863 6.5091 6.5330 6.6535 6.6669 6.7606 0.0671 0.2942 0.2142 0.1261 0.0262 0.2268 0.4165 0.1667 2.0520 0.2258 0.7023 1.2500 1.1275 0.1963 5.1640 0.4293 2.1281 0.0356 0.7940 1.1283 3.2438 2.3027 2.5712 0.6355 4.5256 1.5670 0.7093 7.9789 1.2791 2.7582 3.2084 1.8243 2.1503 5.9623 6.2628 4.4337 3.8094 6.0366 1.3531 0.6240 9.0918 3.7713 0.8131 19.3285 3.2398 5.0148 2.1449 5.6912 25.1859 7.1158 4.9214 24.9173 4.3965 3.8355 61.8681 39.5365 63.5746 25.5391 84.5352 5.6977 33.3290 13.3372 11.7672 20.0884 33.9030 84.4081 2.9672 31.3584 30.0804 155.3222 37.5338 56.6214 95.5137 340.5408 35.4660 83.9523 14.4847 122.1460 44.1126 121.8389 43.0480 31.1062 6.5610 7.8755 39.8837 32.5803 187.3992 467.7020 12.5553 61.9331 12.2933 27.3327 3.2752 6.8501 28.1911 57.0602 14.9197 8.9482 8.7008 177.7992 10.8319 122.6752 18.7882 44.9134 47.7724 35.4044 74.3781 205.3289 62.6755 19.2254 39.6573 10.9872 11.5746 38.6262 3.6588 14.3111 5.9992 1.5441 2.9431 0.7339 0.7827 0.5334 4.8514 -0.11 0.12 0.03 -0.09 -0.18 0.06 0.15 0.18 -0.14 -0.08 0.19 -0.04 0.05 -0.03 0.04 0.03 -0.00 0.06 0.10 -0.01 0.09 -0.11 0.01 0.05 0.13 -0.09 -0.06 -0.07 -0.10 0.03 0.06 0.00 -0.05 0.02 0.07 -0.07 -0.05 0.00 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Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.605,2.1752,-3.2217;.0211,2.7028,1.538;5.4493,.9822,-.3401;3.6893,-.4017,1.5431;-.2308,-4.7798,1.783;.4161,-4.2049,-.2125;1.4756,-3.4589,1.5414;-2.0694,3.4065,-.5999;-3.2186,.5976,1.2267;1.102,-.9587,-1.9035;-2.3951,-1.2384,.089;-4.2695,2.4617,.1423;-3.0568,3.3369,.4558;-3.9869,.9661,.0564;-1.2752,2.3285,-.8469;-1.3794,1.6586,-2.0804;-.2708,1.8764,.0164;-2.3921,-.4582,1.1613;.3897,.1387,-1.5074;-.5685,.5893,-2.4171;.5467,.7891,-.2865;-1.5445,-.6571,2.2694;-.6618,-2.5507,1.0969;-.6727,-1.7212,2.2301;-1.5379,-2.265,.0594;.2397,-3.7422,1.0465;2.1727,-1.432,-1.0764;3.3692,-.5298,-1.1566;4.0653,-.0553,-.1282;-4.9996,2.648,.9385;-4.7258,2.7769,-.8002;-2.5903,3.0121,1.3853;-3.3745,4.3729,.5734;-3.4283,.7021,-.8372;-4.9141,.3868,.0516;-.6852,.0819,-3.3646;1.2843,.4839,.4384;-1.5826,.0318,3.102;.0068,-1.9097,3.0526;-1.5501,-2.8756,-.8363;2.4142,-2.4119,-1.4924;1.8367,-1.5814,-.0499;3.6869,-.2437,-2.1532; 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 Pyridalyl CONF15 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 35 35 35 35 19 19 19 16 16 16 14 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 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 1 1 1 0 0 0 2 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 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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7.185066 7.040239 7.605074 4.199436 2.073602 6.467358 2.997969 2.174545 3.509365 1.093264 4.221271 4.319349 4.876477 2.881981 5.533724 5.001944 5.486028 4.166815 5.272904 5.213305 4.293098 6.678386 7.402938 8.420946 8.992055 2.430367 2.544335 3.751114 4.304856 1.759788 0.000000 2.843891 5.603811 6.898602 6.592121 7.095104 5.433781 6.424567 4.539977 5.269134 2.532204 4.073634 5.550552 5.551068 4.835950 3.425472 2.148732 3.850033 4.867098 2.146569 1.081062 3.390063 5.746888 5.180330 5.878094 4.237774 5.910794 3.961813 4.656999 5.749844 6.611695 5.492272 5.897140 6.415002 3.781124 5.444870 0.000000 5.602097 2.779968 4.266390 2.790886 5.640031 4.812723 4.098616 4.567950 4.572775 2.756578 4.077522 5.902849 5.194665 5.306975 3.406642 3.849569 2.129697 3.863395 2.169230 3.405551 1.078195 3.557620 3.664630 3.449972 3.957887 4.395574 2.598970 2.813955 2.888922 6.664855 6.550822 4.722300 6.070115 4.887037 6.211157 4.301514 0.000000 6.754956 3.486055 7.886687 5.514688 5.169020 5.738492 4.896235 5.032876 2.552140 5.765722 3.369176 4.677963 4.483204 3.991141 4.578567 5.435515 3.826862 2.159098 5.014790 5.639128 4.073008 1.081272 3.396715 2.158894 3.812445 4.667905 5.805536 6.555257 6.506976 4.816767 5.713407 3.583917 5.333852 4.401483 4.530937 6.528747 3.939337 0.000000 7.929377 4.854805 7.035224 4.256022 3.147412 4.012032 2.615593 6.775875 4.474781 5.163981 3.873301 6.772359 6.607182 5.761688 5.900121 6.403232 4.861110 3.382073 5.013564 6.040958 4.327122 2.142157 2.163982 1.083385 3.386999 2.727099 4.686973 5.561202 5.479725 7.092656 7.694542 5.809284 7.553142 5.809611 6.204403 6.754662 3.767641 2.509554 0.000000 5.684513 6.262915 8.007575 6.263689 3.496763 2.454082 3.892145 6.307882 4.370677 3.442014 2.061704 6.069495 6.521810 4.636126 5.211354 4.704880 4.994537 3.246965 3.646782 3.932895 4.257794 3.816696 2.152150 3.391965 1.084041 2.738545 4.000158 5.459413 6.323657 6.749687 6.483582 6.378217 7.606321 4.040701 4.769454 3.985888 4.576540 4.895280 4.298880 0.000000 7.016007 6.408577 4.696754 3.857590 4.830217 2.974143 3.343776 7.399426 6.941114 2.000609 5.196882 8.431821 8.171613 7.401641 6.041461 5.595181 5.279711 5.827456 3.256393 4.331110 3.897142 5.736031 4.023085 4.885001 4.248390 3.597783 1.091539 2.137068 3.184443 9.299225 8.853382 7.921154 9.154744 6.652899 7.995018 4.396661 3.659249 6.561588 5.167655 4.044938 0.000000 6.625774 4.916490 4.439314 2.713262 4.226552 2.987862 2.487473 6.359082 5.650984 2.088816 4.247937 7.325879 6.956353 6.357314 5.060224 4.996340 4.049997 4.539926 2.678912 4.012506 2.709046 4.203107 2.914953 3.393388 3.444868 2.901995 1.090346 2.163155 2.702201 8.099316 7.913526 6.538892 7.937121 5.792587 7.032542 4.484816 2.192932 4.922235 3.616867 3.709956 1.761815 0.000000 6.825008 5.978684 2.810070 3.699663 7.170583 5.491369 5.373683 6.990742 7.734159 2.693481 6.558015 8.711638 8.068749 8.076727 5.739747 5.412155 4.986532 6.927166 3.381521 4.344185 3.796295 6.862797 5.898794 6.356269 6.023242 5.861753 2.205495 1.084412 2.068679 9.663078 9.040363 7.907176 8.866232 7.297424 8.901413 4.548491 3.608079 7.447188 6.589266 6.007258 2.599449 3.104243 0.000000 C18H14Cl4F3NO3 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 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.766,-1.3586,2.3912;-1.0607,-1.6947,-2.3415;4.1388,-3.7302,-.1564;3.6185,-1.1343,-1.4012;2.5007,4.4715,-.0162;2.459,3.0664,1.6435;3.2585,2.4552,-.291;-3.5224,-1.8177,-.5083;-2.8187,1.5773,-1.2333;1.1625,-.3938,2.1064;-1.3737,2.2625,.4358;-4.8122,.3096,-.817;-4.1676,-.9244,-1.4466;-3.8373,1.3271,-.2356;-2.3446,-1.4489,.0666;-2.2879,-1.2378,1.4571;-1.1301,-1.3491,-.6213;-1.5965,1.9671,-.8376;.0676,-.7751,1.3822;-1.114,-.912,2.1129;.0638,-1.0021,.0086;-.6046,2.0219,-1.8371;.9143,2.7113,-.1173;.6643,2.4025,-1.4644;-.1345,2.6239,.7871;2.2705,3.1746,.3083;2.4386,-.3227,1.4576;2.9955,-1.6901,1.1892;3.5097,-2.117,.04;-5.4057,.7854,-1.6063;-5.5033,.0086,-.0246;-3.465,-.6252,-2.2237;-4.938,-1.548,-1.9002;-3.3662,.9729,.677;-4.339,2.2708,-.0056;-1.1053,-.7366,3.1796;.9562,-.9223,-.5912;-.8536,1.7474,-2.8529;1.4639,2.4494,-2.1939;.0228,2.8429,1.8371;3.0703,.2047,2.1748;2.3841,.2852,.5541;2.9706,-2.3882,2.0187; 0.1592813 0.1064495 0.0833790 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= 754 RedAO= T EigKep= 1.05D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 8.61D-07 NBFU= 751 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= 771 770 770 770 771 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.56547649076 -3115.56547649064 0.000000000122 -3115.56547649 2 3.106579770086e+03 -1.493920649804e+04 4.928367237459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414336960 LenY= 1413723088 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. PT1030.099S Tue Sep 3 04:16:02 2024 -101.58782 -101.58312 -101.56778 -101.56357 -24.72902 -24.72652 -24.72198 -19.17846 -19.17767 -19.15778 -14.33378 -10.44559 -10.31037 -10.29389 -10.26122 -10.25889 -10.25870 -10.25694 -10.25437 -10.24187 -10.23806 -10.23514 -10.22356 -10.21890 -10.21634 -10.20641 -10.20029 -10.19760 -10.18936 -9.50240 -9.49748 -9.48264 -9.47827 -7.26725 -7.26252 -7.25713 -7.25664 -7.25207 -7.25175 -7.24729 -7.24300 -7.23746 -7.23697 -7.23319 -7.23249 -1.33111 -1.24577 -1.24012 -1.10338 -1.09277 -1.07522 -0.97117 -0.93919 -0.91442 -0.88735 -0.85790 -0.85248 -0.84213 -0.82354 -0.80946 -0.79604 -0.76518 -0.75389 -0.73232 -0.71794 -0.69951 -0.67356 -0.65882 -0.63282 -0.62551 -0.61239 -0.60975 -0.60271 -0.59398 -0.58312 -0.56814 -0.55847 -0.54219 -0.53861 -0.52816 -0.51570 -0.51082 -0.49894 -0.49048 -0.48778 -0.48143 -0.47840 -0.47414 -0.46808 -0.46554 -0.45726 -0.45149 -0.45040 -0.44783 -0.44700 -0.44542 -0.43615 -0.42950 -0.42651 -0.42346 -0.41398 -0.40900 -0.40582 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0.25484 0.25599 0.25829 0.26139 0.26488 0.26827 0.26995 0.27441 0.27653 0.27735 0.27924 0.28118 0.28911 0.29227 0.29438 0.29764 0.29953 0.30162 0.30354 0.31061 0.31420 0.31567 0.32025 0.32769 0.32813 0.33178 0.33591 0.33687 0.33764 0.34287 0.34587 0.35173 0.35229 0.35749 0.35773 0.36261 0.36631 0.36857 0.37168 0.37745 0.38169 0.38418 0.38754 0.39489 0.39987 0.40312 0.40890 0.41042 0.41834 0.42053 0.42424 0.43280 0.43657 0.43801 0.44365 0.44894 0.45179 0.46128 0.46587 0.47193 0.47346 0.48250 0.48332 0.48748 0.49265 0.49896 0.50342 0.50650 0.50861 0.51176 0.52211 0.52520 0.52763 0.53334 0.53846 0.54078 0.54849 0.55102 0.55700 0.55786 0.56678 0.57416 0.57722 0.58162 0.58548 0.59056 0.59839 0.60530 0.60952 0.61392 0.62013 0.62390 0.62668 0.63055 0.63849 0.64103 0.64958 0.65063 0.65227 0.66010 0.66548 0.66947 0.67197 0.67963 0.68074 0.68259 0.68880 0.69843 0.69979 0.70627 0.70987 0.71351 0.71696 0.72291 0.72500 0.73059 0.73189 0.74016 0.74388 0.74704 0.74901 0.75254 0.75972 0.76291 0.76756 0.76825 0.77866 0.78603 0.79153 0.79613 0.80267 0.80876 0.82424 0.82777 0.83367 0.84269 0.84540 0.85014 0.85633 0.86900 0.87609 0.88193 0.88686 0.89536 0.90149 0.90456 0.90755 0.91017 0.91489 0.92285 0.92567 0.92986 0.93449 0.93701 0.94534 0.95005 0.95778 0.96426 0.96637 0.96958 0.97825 0.98820 0.99421 0.99571 1.00195 1.00528 1.00861 1.01465 1.02153 1.02767 1.03782 1.04341 1.04691 1.06055 1.06272 1.06619 1.07614 1.07788 1.08746 1.09709 1.10196 1.10932 1.11689 1.12583 1.12956 1.13515 1.14331 1.15481 1.15703 1.17308 1.17912 1.18894 1.19542 1.20745 1.21330 1.22194 1.22972 1.23801 1.24201 1.26322 1.26742 1.27121 1.29031 1.29586 1.30483 1.31826 1.32360 1.33367 1.34126 1.34773 1.36126 1.37165 1.37832 1.38850 1.39751 1.41120 1.41444 1.42144 1.43056 1.43063 1.44339 1.45157 1.45640 1.47535 1.48080 1.49277 1.49437 1.50277 1.51037 1.51929 1.52377 1.53132 1.54439 1.55342 1.55662 1.56600 1.56700 1.57016 1.58318 1.58785 1.59108 1.59351 1.60310 1.60546 1.61361 1.61766 1.62864 1.63698 1.63918 1.64650 1.65646 1.66039 1.66879 1.68411 1.68559 1.69308 1.69660 1.69949 1.70916 1.71854 1.72300 1.72967 1.74401 1.75579 1.76475 1.77523 1.77708 1.78277 1.79200 1.79649 1.80087 1.81139 1.82126 1.82580 1.84148 1.84190 1.85312 1.86798 1.87808 1.88407 1.89223 1.89864 1.91340 1.92384 1.93212 1.94589 1.96212 1.96504 1.97529 1.97822 1.98758 1.99139 1.99704 2.00159 2.01194 2.02915 2.03257 2.04975 2.05880 2.06623 2.08840 2.09488 2.10335 2.11426 2.11980 2.12634 2.13091 2.15732 2.16096 2.16414 2.17747 2.20453 2.21755 2.22023 2.24239 2.24718 2.24993 2.25575 2.26248 2.27121 2.29069 2.29382 2.30125 2.31074 2.31517 2.33427 2.34000 2.34399 2.36317 2.37327 2.37611 2.37838 2.40403 2.41075 2.44116 2.46191 2.47329 2.48377 2.49016 2.50850 2.52508 2.52768 2.54452 2.54721 2.55800 2.56435 2.57420 2.58033 2.60538 2.62274 2.62652 2.64099 2.65194 2.66800 2.67650 2.69972 2.70410 2.72023 2.73163 2.73631 2.74398 2.75626 2.77474 2.77607 2.78288 2.79095 2.79891 2.80750 2.81535 2.82485 2.82816 2.83237 2.84342 2.84762 2.85183 2.86803 2.87760 2.88693 2.90038 2.91278 2.92142 2.93399 2.94416 2.94823 2.95706 2.96055 2.97667 2.98659 2.99384 3.00369 3.02160 3.05275 3.06570 3.08507 3.09419 3.11554 3.11965 3.13513 3.15044 3.16704 3.17262 3.18192 3.19703 3.20148 3.21640 3.22044 3.24647 3.26437 3.27021 3.30463 3.32686 3.36409 3.37889 3.38308 3.40978 3.42649 3.44761 3.48586 3.49619 3.53518 3.54649 3.62497 3.69391 3.70593 3.71778 3.74027 3.74215 3.74678 3.76772 3.77342 3.77552 3.78415 3.78711 3.79850 3.82925 3.85203 3.87323 3.87684 3.90450 3.92641 3.95924 3.96671 4.00088 4.03331 4.06105 4.06849 4.08739 4.09804 4.10592 4.13017 4.14814 4.15777 4.18709 4.19901 4.22753 4.27195 4.33185 4.44206 4.50329 4.71042 4.83022 4.90943 4.93308 5.12890 5.13822 5.18808 5.21669 5.37909 5.42078 5.42698 5.73375 5.82629 5.83577 6.33421 6.36627 6.39104 6.39572 6.41188 6.44809 6.50429 6.72179 6.76244 9.74903 9.81158 9.81948 9.89148 23.49396 23.52563 23.55523 23.72428 23.83801 23.87681 23.88036 23.89342 23.91803 23.92685 23.96027 23.96329 24.00051 24.06140 24.06833 24.13391 24.13818 24.17161 25.84540 25.91925 25.95047 25.97237 26.06193 26.15470 26.25601 26.30710 26.54251 26.55893 26.80947 26.95590 35.67921 49.96079 49.97281 49.99618 66.75412 66.77349 66.82948 215.74011 215.81212 215.82007 215.90561 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 Cl Cl Cl Cl F F F O O O N 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 0.268045 -0.352058 0.507420 0.332406 -0.032300 -0.087910 -0.061435 -0.040081 0.062661 0.019358 0.109614 -0.440524 -0.223828 -0.127843 -1.210960 1.527733 0.286389 -0.137947 -1.387515 -0.365964 0.705798 -0.277285 -0.183493 -0.421303 -0.268128 0.779811 -0.369720 -0.359588 -0.519852 0.159404 0.191381 0.179706 0.161997 0.219548 0.167929 0.150058 0.093469 0.146845 0.158004 0.156532 0.187071 0.126713 0.169842 -0.00000 -0.9598 0.9623 -0.8170 1.5858 -190.5172 -207.2434 -189.4387 -9.7827 7.2338 -4.4140 5.2159 -11.5103 6.2944 -9.7827 7.2338 -4.4140 -45.5125 6.7761 -11.7207 9.9775 19.2787 -13.0895 21.6400 17.5928 2.4664 -16.7724 -8850.8429 -5314.3902 -2314.9575 17.9029 165.9865 -46.3986 40.0643 10.9806 24.5429 -2491.3926 -1873.8036 -1246.0976 13.1374 5.5321 51.4004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES14 ALCAMI 2024-09-03T00:00:00.000 0 Wavefunction Pyridalyl CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.5654765 RMSD=5.523e-10 Dipole=-0.5096724,-0.0034362,0.3598288 Quadrupole=6.5796941,-9.6574712,3.0777771,-4.2587622,-5.2197363,5.4110995 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -2.6050011226 2.1752209692 -3.221745395 0 0.0210690974 2.7027968714 1.537971422 0 5.4493156217 0.9822141267 -0.3400788935 0 3.6893300897 -0.4016854369 1.543108649 0 -0.230771978 -4.7798279347 1.7829540553 0 0.4161251332 -4.204921395 -0.2124791913 0 1.4756252871 -3.4588772899 1.5413688299 0 -2.0693554349 3.4064547658 -0.5999367732 0 -3.2186265698 0.5976201771 1.2266898296 0 1.1020427976 -0.9586990911 -1.9034939549 0 -2.3951315145 -1.2383852632 0.0890340868 0 -4.2695256175 2.4616528622 0.1423356668 0 -3.0568110064 3.3368602465 0.4558284977 0 -3.9869454963 0.9661309724 0.056430224 0 -1.2751799581 2.3285055256 -0.8468808221 0 -1.3794095845 1.6586308685 -2.0803518865 0 -0.2708383166 1.8764469934 0.0163691819 0 -2.3921114335 -0.4582271728 1.1612811568 0 0.3896816234 0.1386695765 -1.5074015286 0 -0.568531808 0.5892628847 -2.4171030043 0 0.5467162095 0.7890718829 -0.2864593985 0 -1.5445379124 -0.6571069283 2.2694344938 0 -0.6617992884 -2.5507062706 1.0968549947 0 -0.6727269831 -1.7211547353 2.2301196522 0 -1.5379292834 -2.265010447 0.059368211 0 0.2397390155 -3.742246493 1.0464803151 0 2.1727270598 -1.4320270886 -1.0763642828 0 3.369175797 -0.5297578998 -1.1565808218 0 4.0652915825 -0.055287234 -0.1281562042 0 -4.9996109604 2.6479857525 0.9384518952 0 -4.7258353364 2.7769019907 -0.8002493402 0 -2.5902592329 3.0120560485 1.3853252561 0 -3.3744565907 4.3729188673 0.5734266049 0 -3.4283282676 0.7020875542 -0.8371831228 0 -4.9140892119 0.3868139889 0.0516193458 0 -0.685228802 0.0819492642 -3.3645788304 0 1.2842533641 0.4838973754 0.4383937721 0 -1.5826497039 0.0317532005 3.1020013611 0 0.0067805923 -1.9096713296 3.0525882828 0 -1.5501466969 -2.8755784498 -0.8362894255 0 2.4141974824 -2.4118603375 -1.4923873244 0 1.8366555575 -1.5813775677 -0.0499117691 0 3.6868662983 -0.2437264008 -2.1531794324 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] 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 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.605,2.1752,-3.2217;.0211,2.7028,1.538;5.4493,.9822,-.3401;3.6893,-.4017,1.5431;-.2308,-4.7798,1.783;.4161,-4.2049,-.2125;1.4756,-3.4589,1.5414;-2.0694,3.4065,-.5999;-3.2186,.5976,1.2267;1.102,-.9587,-1.9035;-2.3951,-1.2384,.089;-4.2695,2.4617,.1423;-3.0568,3.3369,.4558;-3.9869,.9661,.0564;-1.2752,2.3285,-.8469;-1.3794,1.6586,-2.0804;-.2708,1.8764,.0164;-2.3921,-.4582,1.1613;.3897,.1387,-1.5074;-.5685,.5893,-2.4171;.5467,.7891,-.2865;-1.5445,-.6571,2.2694;-.6618,-2.5507,1.0969;-.6727,-1.7212,2.2301;-1.5379,-2.265,.0594;.2397,-3.7422,1.0465;2.1727,-1.432,-1.0764;3.3692,-.5298,-1.1566;4.0653,-.0553,-.1282;-4.9996,2.648,.9385;-4.7258,2.7769,-.8002;-2.5903,3.0121,1.3853;-3.3745,4.3729,.5734;-3.4283,.7021,-.8372;-4.9141,.3868,.0516;-.6852,.0819,-3.3646;1.2843,.4839,.4384;-1.5826,.0318,3.102;.0068,-1.9097,3.0526;-1.5501,-2.8756,-.8363;2.4142,-2.4119,-1.4924;1.8367,-1.5814,-.0499;3.6869,-.2437,-2.1532; 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 Pyridalyl CONF15 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 35 35 35 35 19 19 19 16 16 16 14 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 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 1 1 1 0 0 0 2 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 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 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 783 A 754 A 754 1224 783 124 124 3788.7624740037 43 43 43 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 -0.0684600033 0.000000 5.461638 0.000000 8.637088 5.996110 0.000000 8.304390 4.805619 2.925598 0.000000 8.891383 7.490869 8.364914 5.881569 0.000000 7.673924 7.136996 7.228808 5.316067 2.175028 0.000000 8.431004 6.331033 6.249268 3.774508 2.171420 2.180620 0.000000 2.945630 3.071752 7.904105 7.228903 8.722029 8.016282 8.017784 0.000000 4.759615 3.876118 8.816796 6.987031 6.176864 6.192498 6.212101 3.542166 0.000000 5.030051 5.139916 5.011007 4.345502 5.474241 3.723973 4.272884 5.550819 5.557730 0.000000 4.760043 4.844622 8.163979 6.311503 4.482815 4.098098 4.692826 4.706947 2.311562 4.034677 0.000000 3.764270 4.518313 9.842629 8.573462 8.452349 8.156251 8.367600 2.506864 2.398923 6.688645 4.148069 0.000000 3.883051 3.323615 8.861829 7.789051 8.696458 8.329849 8.240353 1.447257 2.850236 6.427620 4.637373 1.528052 0.000000 3.757407 4.612500 9.444602 7.937653 7.078543 6.796994 7.185083 3.172247 1.447626 5.783085 2.719343 1.524407 2.577795 0.000000 2.726152 2.740050 6.876641 6.149175 7.650832 6.778543 6.838455 1.361496 3.327558 4.192056 3.853951 3.156324 2.426528 3.166340 0.000000 1.752632 4.017946 7.079377 6.562506 7.595937 6.410471 6.888902 2.392184 3.930011 3.610997 3.759073 3.733357 3.473088 3.441604 1.407497 0.000000 4.002870 1.755943 5.800592 4.817028 6.886830 6.124323 5.817340 2.440373 3.433618 3.689001 3.770952 4.043245 3.176094 3.826190 1.399378 2.381725 0.000000 5.117743 3.994673 8.112763 6.093679 4.871765 4.879665 4.909965 4.259322 1.342468 4.674659 1.326035 3.617822 3.916909 2.406863 3.611943 4.001854 3.355790 0.000000 4.006824 3.998115 5.260618 4.526066 5.950044 4.532583 4.839072 4.189126 4.550360 1.366955 3.492860 5.461327 5.095195 4.720713 2.829034 2.401716 2.403754 3.900837 0.000000 2.703686 4.522971 6.378317 5.898698 6.825079 5.367878 6.019594 3.673028 4.505585 2.334695 3.599651 4.873800 4.689836 4.236266 2.447430 1.383644 2.768980 4.150604 1.395981 0.000000 4.524449 2.695774 4.906695 3.826388 5.991628 4.996248 4.716874 3.713865 4.062521 2.444973 3.592499 5.116403 4.475223 4.550056 2.450150 2.772029 1.393731 3.505484 1.392258 2.413161 0.000000 6.268949 3.778243 7.642704 5.290195 4.354248 4.753008 4.183465 5.002125 2.337569 4.950624 2.411543 4.655832 4.639818 3.673914 4.324102 4.930573 3.621810 1.409233 4.317286 4.946682 3.605187 0.000000 6.690346 5.316031 7.203612 4.873373 2.371814 2.369115 2.364519 6.352014 4.057854 3.827234 2.396316 6.249043 6.388305 4.950477 5.287821 5.322417 4.573837 2.715990 3.888510 4.713386 3.811586 2.395806 0.000000 6.974114 4.531200 7.168928 4.608744 3.122621 3.649792 2.847714 6.020977 3.586808 4.562665 2.789980 5.898447 5.866471 4.788578 5.121585 5.522908 4.243223 2.386144 4.307752 5.190912 3.757852 1.376153 1.404480 0.000000 5.623167 5.412564 7.715285 5.744363 3.317185 2.766855 3.564149 5.734336 3.518812 3.539595 1.337772 5.459840 5.817657 4.054376 4.689426 4.471967 4.331171 2.282171 3.456607 3.901220 3.713861 2.733092 1.387662 2.399274 0.000000 7.831138 6.467454 7.168177 4.827594 1.356595 1.352834 1.361113 7.690679 5.552226 4.146571 3.758799 7.722649 7.831339 6.404208 6.537111 6.447340 5.735114 4.210059 4.648258 5.604613 4.733266 3.767937 1.495017 2.513644 2.513309 0.000000 6.359370 5.344263 4.136026 3.197394 5.016002 3.394244 3.383282 6.452376 6.204049 1.433369 4.718155 7.625522 7.241407 6.706411 5.107086 4.814336 4.255711 5.176205 2.414981 3.660286 2.863764 5.060922 3.742842 4.371846 3.968970 3.685109 0.000000 6.875508 5.377717 2.698095 2.721622 6.297903 4.808187 4.409559 6.736560 7.095780 2.425234 5.939777 8.305750 7.670978 7.604052 5.462200 5.309563 4.518333 6.210478 3.073639 4.283301 3.234610 5.991526 5.040929 5.406121 5.345027 4.996692 1.500671 0.000000 7.683636 5.170952 1.742654 1.747703 6.665567 5.526571 4.591090 7.059754 7.437564 3.570549 6.571450 8.710759 7.910250 8.118860 5.892340 6.032690 4.749159 6.597201 3.930655 5.208363 3.621930 6.130319 5.483900 5.548459 6.026120 5.441350 2.525136 1.329420 0.000000 4.823371 5.056645 10.657838 9.228424 8.867211 8.810061 8.921097 3.395337 2.731114 7.636427 4.754861 1.096150 2.117060 2.152229 4.142568 4.816415 4.879221 4.061683 6.428323 5.927272 5.976430 4.963132 6.772599 6.283289 6.074007 8.264232 8.494023 9.193683 9.519338 0.000000 3.274691 5.292057 10.342454 9.295685 9.164208 8.690862 9.100892 2.737398 3.336080 7.009710 4.727107 1.093649 2.162620 2.135123 3.479979 3.753366 4.617866 4.445214 5.799039 4.968214 5.658202 5.597859 6.964108 6.770771 6.026821 8.400395 8.085882 8.751581 9.260503 1.764838 0.000000 4.682479 2.634004 8.469477 7.149250 8.150997 7.979730 7.643870 2.090014 2.499902 6.341634 4.447999 2.160533 1.089556 2.811139 2.679444 3.912651 2.922903 3.483149 5.050175 4.941232 4.192510 3.916368 5.894616 5.176282 5.541930 7.331051 6.963895 7.383806 7.483019 2.477341 3.064754 0.000000 4.452557 3.905029 9.496859 8.581038 9.752871 9.410925 9.262680 2.003528 3.834569 7.389204 5.716682 2.154049 1.090021 3.499805 3.256357 4.288369 4.021832 4.964932 6.035516 5.579654 5.381353 5.614820 7.454467 6.868894 6.906460 8.896184 8.196978 8.515030 8.686258 2.397867 2.502095 1.768076 0.000000 2.921323 4.641394 8.895962 7.585853 6.865922 6.264887 6.857106 3.035901 2.077128 4.941608 2.385542 2.182462 2.958366 1.086424 2.698403 2.580409 3.475257 2.532575 3.917120 3.269145 4.013956 3.879065 4.687734 4.782655 3.630576 6.062591 5.998623 6.915600 7.565096 3.067300 2.447395 3.313285 3.932903 0.000000 4.386936 5.650558 10.387882 8.767274 7.185066 7.040239 7.605074 4.199436 2.073602 6.467358 2.997969 2.174545 3.509365 1.093264 4.221271 4.319349 4.876477 2.881981 5.533724 5.001944 5.486028 4.166815 5.272904 5.213305 4.293098 6.678386 7.402938 8.420946 8.992055 2.430367 2.544335 3.751114 4.304856 1.759788 0.000000 2.843891 5.603811 6.898602 6.592121 7.095104 5.433781 6.424567 4.539977 5.269134 2.532204 4.073634 5.550552 5.551068 4.835950 3.425472 2.148732 3.850033 4.867098 2.146569 1.081062 3.390063 5.746888 5.180330 5.878094 4.237774 5.910794 3.961813 4.656999 5.749844 6.611695 5.492272 5.897140 6.415002 3.781124 5.444870 0.000000 5.602097 2.779968 4.266390 2.790886 5.640031 4.812723 4.098616 4.567950 4.572775 2.756578 4.077522 5.902849 5.194665 5.306975 3.406642 3.849569 2.129697 3.863395 2.169230 3.405551 1.078195 3.557620 3.664630 3.449972 3.957887 4.395574 2.598970 2.813955 2.888922 6.664855 6.550822 4.722300 6.070115 4.887037 6.211157 4.301514 0.000000 6.754956 3.486055 7.886687 5.514688 5.169020 5.738492 4.896235 5.032876 2.552140 5.765722 3.369176 4.677963 4.483204 3.991141 4.578567 5.435515 3.826862 2.159098 5.014790 5.639128 4.073008 1.081272 3.396715 2.158894 3.812445 4.667905 5.805536 6.555257 6.506976 4.816767 5.713407 3.583917 5.333852 4.401483 4.530937 6.528747 3.939337 0.000000 7.929377 4.854805 7.035224 4.256022 3.147412 4.012032 2.615593 6.775875 4.474781 5.163981 3.873301 6.772359 6.607182 5.761688 5.900121 6.403232 4.861110 3.382073 5.013564 6.040958 4.327122 2.142157 2.163982 1.083385 3.386999 2.727099 4.686973 5.561202 5.479725 7.092656 7.694542 5.809284 7.553142 5.809611 6.204403 6.754662 3.767641 2.509554 0.000000 5.684513 6.262915 8.007575 6.263689 3.496763 2.454082 3.892145 6.307882 4.370677 3.442014 2.061704 6.069495 6.521810 4.636126 5.211354 4.704880 4.994537 3.246965 3.646782 3.932895 4.257794 3.816696 2.152150 3.391965 1.084041 2.738545 4.000158 5.459413 6.323657 6.749687 6.483582 6.378217 7.606321 4.040701 4.769454 3.985888 4.576540 4.895280 4.298880 0.000000 7.016007 6.408577 4.696754 3.857590 4.830217 2.974143 3.343776 7.399426 6.941114 2.000609 5.196882 8.431821 8.171613 7.401641 6.041461 5.595181 5.279711 5.827456 3.256393 4.331110 3.897142 5.736031 4.023085 4.885001 4.248390 3.597783 1.091539 2.137068 3.184443 9.299225 8.853382 7.921154 9.154744 6.652899 7.995018 4.396661 3.659249 6.561588 5.167655 4.044938 0.000000 6.625774 4.916490 4.439314 2.713262 4.226552 2.987862 2.487473 6.359082 5.650984 2.088816 4.247937 7.325879 6.956353 6.357314 5.060224 4.996340 4.049997 4.539926 2.678912 4.012506 2.709046 4.203107 2.914953 3.393388 3.444868 2.901995 1.090346 2.163155 2.702201 8.099316 7.913526 6.538892 7.937121 5.792587 7.032542 4.484816 2.192932 4.922235 3.616867 3.709956 1.761815 0.000000 6.825008 5.978684 2.810070 3.699663 7.170583 5.491369 5.373683 6.990742 7.734159 2.693481 6.558015 8.711638 8.068749 8.076727 5.739747 5.412155 4.986532 6.927166 3.381521 4.344185 3.796295 6.862797 5.898794 6.356269 6.023242 5.861753 2.205495 1.084412 2.068679 9.663078 9.040363 7.907176 8.866232 7.297424 8.901413 4.548491 3.608079 7.447188 6.589266 6.007258 2.599449 3.104243 0.000000 C18H14Cl4F3NO3 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 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.766,-1.3586,2.3912;-1.0607,-1.6947,-2.3415;4.1388,-3.7302,-.1564;3.6185,-1.1343,-1.4012;2.5007,4.4715,-.0162;2.459,3.0664,1.6435;3.2585,2.4552,-.291;-3.5224,-1.8177,-.5083;-2.8187,1.5773,-1.2333;1.1625,-.3938,2.1064;-1.3737,2.2625,.4358;-4.8122,.3096,-.817;-4.1676,-.9244,-1.4466;-3.8373,1.3271,-.2356;-2.3446,-1.4489,.0666;-2.2879,-1.2378,1.4571;-1.1301,-1.3491,-.6213;-1.5965,1.9671,-.8376;.0676,-.7751,1.3822;-1.114,-.912,2.1129;.0638,-1.0021,.0086;-.6046,2.0219,-1.8371;.9143,2.7113,-.1173;.6643,2.4025,-1.4644;-.1345,2.6239,.7871;2.2705,3.1746,.3083;2.4386,-.3227,1.4576;2.9955,-1.6901,1.1892;3.5097,-2.117,.04;-5.4057,.7854,-1.6063;-5.5033,.0086,-.0246;-3.465,-.6252,-2.2237;-4.938,-1.548,-1.9002;-3.3662,.9729,.677;-4.339,2.2708,-.0056;-1.1053,-.7366,3.1796;.9562,-.9223,-.5912;-.8536,1.7474,-2.8529;1.4639,2.4494,-2.1939;.0228,2.8429,1.8371;3.0703,.2047,2.1748;2.3841,.2852,.5541;2.9706,-2.3882,2.0187; 0.1592813 0.1064495 0.0833790 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= 754 RedAO= T EigKep= 1.05D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 8.61D-07 NBFU= 751 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= 771 770 770 770 771 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.56547649075 -3115.56547649052 0.000000000236 -3115.56547649 2 3.106579770086e+03 -1.493920649804e+04 4.928367237458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414336960 LenY= 1413723088 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 4.2496 291.76 0.0011 0.000 124 125 0.70564 -3115.40930739 2 Singlet-A 4.4965 275.74 0.0109 0.000 123 130 -0.12739 124 126 0.67757 124 127 0.11942 3 Singlet-A 4.5883 270.22 0.0129 0.000 123 130 -0.11213 124 126 -0.15186 124 127 0.67225 4 Singlet-A 4.7155 262.93 0.0155 0.000 123 130 -0.17078 124 128 0.66389 5 Singlet-A 4.9149 252.26 0.0029 0.000 123 125 0.69270 6 Singlet-A 4.9672 249.61 0.0282 0.000 117 126 -0.14101 117 127 0.12920 122 125 0.65855 7 Singlet-A 5.0757 244.27 0.0015 0.000 124 129 -0.13336 124 130 0.31427 124 131 0.59568 8 Singlet-A 5.1776 239.46 0.0034 0.000 119 125 0.13832 120 125 0.65092 120 127 -0.13661 123 126 0.10414 9 Singlet-A 5.2049 238.21 0.0029 0.000 123 126 0.40278 124 129 0.55392 10 Singlet-A 5.2128 237.84 0.0082 0.000 120 125 -0.12706 123 126 0.47677 123 127 -0.24167 124 129 -0.40286 124 131 -0.10672 PT43193.500S Tue Sep 3 05:47:21 2024 -101.58782 -101.58312 -101.56778 -101.56357 -24.72902 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-0.33275 -0.33072 -0.32412 -0.31926 -0.31172 -0.30114 -0.29497 -0.28047 -0.26592 -0.26255 -0.23878 -0.05804 -0.04822 -0.04521 -0.03919 -0.02821 -0.02277 -0.01671 -0.00657 0.00177 0.00562 0.01087 0.01302 0.01648 0.02132 0.02461 0.03049 0.03186 0.03858 0.03977 0.04629 0.04958 0.05085 0.05446 0.05679 0.06399 0.06759 0.07075 0.07276 0.07611 0.07807 0.07895 0.08249 0.08630 0.09025 0.09412 0.09570 0.09867 0.10142 0.10452 0.10556 0.10610 0.11097 0.11221 0.11457 0.11546 0.11861 0.12236 0.12514 0.12707 0.12981 0.13239 0.13373 0.13471 0.14112 0.14226 0.14488 0.14771 0.14845 0.15397 0.15680 0.15881 0.16217 0.16436 0.16696 0.16799 0.17049 0.17177 0.17566 0.17739 0.18094 0.18356 0.18664 0.18765 0.18948 0.19084 0.19262 0.19632 0.19749 0.19967 0.20226 0.20466 0.21053 0.21102 0.21317 0.21471 0.21691 0.22029 0.22281 0.22480 0.22851 0.23036 0.23305 0.23626 0.23704 0.23983 0.24422 0.24666 0.24830 0.25206 0.25362 0.25484 0.25599 0.25829 0.26139 0.26488 0.26827 0.26995 0.27441 0.27653 0.27735 0.27924 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0.84540 0.85014 0.85633 0.86900 0.87609 0.88193 0.88686 0.89536 0.90149 0.90456 0.90755 0.91017 0.91489 0.92285 0.92567 0.92986 0.93449 0.93701 0.94534 0.95005 0.95778 0.96426 0.96637 0.96958 0.97825 0.98820 0.99421 0.99571 1.00195 1.00528 1.00861 1.01465 1.02153 1.02767 1.03782 1.04341 1.04691 1.06055 1.06272 1.06619 1.07614 1.07788 1.08746 1.09709 1.10196 1.10932 1.11689 1.12583 1.12956 1.13515 1.14331 1.15481 1.15703 1.17308 1.17912 1.18894 1.19542 1.20745 1.21330 1.22194 1.22972 1.23801 1.24201 1.26322 1.26742 1.27121 1.29031 1.29586 1.30483 1.31826 1.32360 1.33367 1.34126 1.34773 1.36126 1.37165 1.37832 1.38850 1.39751 1.41120 1.41444 1.42144 1.43056 1.43063 1.44339 1.45157 1.45640 1.47535 1.48080 1.49277 1.49437 1.50277 1.51037 1.51929 1.52377 1.53132 1.54439 1.55342 1.55662 1.56600 1.56700 1.57016 1.58318 1.58785 1.59108 1.59351 1.60310 1.60546 1.61361 1.61766 1.62864 1.63698 1.63918 1.64650 1.65646 1.66039 1.66879 1.68411 1.68559 1.69308 1.69660 1.69949 1.70916 1.71854 1.72300 1.72967 1.74401 1.75579 1.76475 1.77523 1.77708 1.78277 1.79200 1.79649 1.80087 1.81139 1.82126 1.82580 1.84148 1.84190 1.85312 1.86798 1.87808 1.88407 1.89223 1.89864 1.91340 1.92384 1.93212 1.94589 1.96212 1.96504 1.97529 1.97822 1.98758 1.99139 1.99704 2.00159 2.01194 2.02915 2.03257 2.04975 2.05880 2.06623 2.08840 2.09488 2.10335 2.11426 2.11980 2.12634 2.13091 2.15732 2.16096 2.16414 2.17747 2.20453 2.21755 2.22023 2.24239 2.24718 2.24993 2.25575 2.26248 2.27121 2.29069 2.29382 2.30125 2.31074 2.31517 2.33427 2.34000 2.34399 2.36317 2.37327 2.37611 2.37838 2.40403 2.41075 2.44116 2.46191 2.47329 2.48377 2.49016 2.50850 2.52508 2.52768 2.54452 2.54721 2.55800 2.56435 2.57420 2.58033 2.60538 2.62274 2.62652 2.64099 2.65194 2.66800 2.67650 2.69972 2.70410 2.72023 2.73163 2.73631 2.74398 2.75626 2.77474 2.77607 2.78288 2.79095 2.79891 2.80750 2.81535 2.82485 2.82816 2.83237 2.84342 2.84762 2.85183 2.86803 2.87760 2.88693 2.90038 2.91278 2.92142 2.93399 2.94416 2.94823 2.95706 2.96055 2.97667 2.98659 2.99384 3.00369 3.02160 3.05275 3.06570 3.08507 3.09419 3.11554 3.11965 3.13513 3.15044 3.16704 3.17262 3.18192 3.19703 3.20148 3.21640 3.22044 3.24647 3.26437 3.27021 3.30463 3.32686 3.36409 3.37889 3.38308 3.40978 3.42649 3.44761 3.48586 3.49619 3.53518 3.54649 3.62497 3.69391 3.70593 3.71778 3.74027 3.74215 3.74678 3.76772 3.77342 3.77552 3.78415 3.78711 3.79850 3.82925 3.85203 3.87323 3.87684 3.90450 3.92641 3.95924 3.96671 4.00088 4.03331 4.06105 4.06849 4.08739 4.09804 4.10592 4.13017 4.14814 4.15777 4.18709 4.19901 4.22753 4.27195 4.33185 4.44206 4.50329 4.71042 4.83022 4.90943 4.93308 5.12890 5.13822 5.18808 5.21669 5.37909 5.42078 5.42698 5.73375 5.82629 5.83577 6.33421 6.36627 6.39104 6.39572 6.41188 6.44809 6.50429 6.72179 6.76244 9.74903 9.81158 9.81948 9.89148 23.49396 23.52563 23.55523 23.72428 23.83801 23.87681 23.88036 23.89342 23.91803 23.92685 23.96027 23.96329 24.00051 24.06140 24.06833 24.13391 24.13818 24.17161 25.84540 25.91925 25.95047 25.97237 26.06193 26.15470 26.25601 26.30710 26.54251 26.55893 26.80947 26.95590 35.67921 49.96079 49.97281 49.99618 66.75412 66.77349 66.82948 215.74011 215.81212 215.82007 215.90561 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 Cl Cl Cl Cl F F F O O O N 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 0.268045 -0.352058 0.507420 0.332406 -0.032300 -0.087910 -0.061435 -0.040081 0.062661 0.019358 0.109614 -0.440524 -0.223828 -0.127843 -1.210960 1.527733 0.286389 -0.137947 -1.387515 -0.365964 0.705798 -0.277285 -0.183493 -0.421303 -0.268128 0.779811 -0.369720 -0.359588 -0.519852 0.159404 0.191381 0.179706 0.161997 0.219548 0.167929 0.150058 0.093469 0.146845 0.158004 0.156532 0.187071 0.126713 0.169842 -0.00000 -0.9598 0.9623 -0.8170 1.5858 -190.5172 -207.2434 -189.4387 -9.7827 7.2338 -4.4140 5.2159 -11.5103 6.2944 -9.7827 7.2338 -4.4140 -45.5125 6.7761 -11.7207 9.9775 19.2787 -13.0895 21.6400 17.5928 2.4664 -16.7724 -8850.8429 -5314.3902 -2314.9575 17.9029 165.9865 -46.3986 40.0643 10.9806 24.5429 -2491.3926 -1873.8036 -1246.0976 13.1374 5.5321 51.4004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES14 ALCAMI 2024-09-03T00:00:00.000 0 Electronic spectrum PyridalylCONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.5654765 RMSD=5.889e-10 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -2.6050011226 2.1752209692 -3.221745395 0 0.0210690974 2.7027968714 1.537971422 0 5.4493156217 0.9822141267 -0.3400788935 0 3.6893300897 -0.4016854369 1.543108649 0 -0.230771978 -4.7798279347 1.7829540553 0 0.4161251332 -4.204921395 -0.2124791913 0 1.4756252871 -3.4588772899 1.5413688299 0 -2.0693554349 3.4064547658 -0.5999367732 0 -3.2186265698 0.5976201771 1.2266898296 0 1.1020427976 -0.9586990911 -1.9034939549 0 -2.3951315145 -1.2383852632 0.0890340868 0 -4.2695256175 2.4616528622 0.1423356668 0 -3.0568110064 3.3368602465 0.4558284977 0 -3.9869454963 0.9661309724 0.056430224 0 -1.2751799581 2.3285055256 -0.8468808221 0 -1.3794095845 1.6586308685 -2.0803518865 0 -0.2708383166 1.8764469934 0.0163691819 0 -2.3921114335 -0.4582271728 1.1612811568 0 0.3896816234 0.1386695765 -1.5074015286 0 -0.568531808 0.5892628847 -2.4171030043 0 0.5467162095 0.7890718829 -0.2864593985 0 -1.5445379124 -0.6571069283 2.2694344938 0 -0.6617992884 -2.5507062706 1.0968549947 0 -0.6727269831 -1.7211547353 2.2301196522 0 -1.5379292834 -2.265010447 0.059368211 0 0.2397390155 -3.742246493 1.0464803151 0 2.1727270598 -1.4320270886 -1.0763642828 0 3.369175797 -0.5297578998 -1.1565808218 0 4.0652915825 -0.055287234 -0.1281562042 0 -4.9996109604 2.6479857525 0.9384518952 0 -4.7258353364 2.7769019907 -0.8002493402 0 -2.5902592329 3.0120560485 1.3853252561 0 -3.3744565907 4.3729188673 0.5734266049 0 -3.4283282676 0.7020875542 -0.8371831228 0 -4.9140892119 0.3868139889 0.0516193458 0 -0.685228802 0.0819492642 -3.3645788304 0 1.2842533641 0.4838973754 0.4383937721 0 -1.5826497039 0.0317532005 3.1020013611 0 0.0067805923 -1.9096713296 3.0525882828 0 -1.5501466969 -2.8755784498 -0.8362894255 0 2.4141974824 -2.4118603375 -1.4923873244 0 1.8366555575 -1.5813775677 -0.0499117691 0 3.6868662983 -0.2437264008 -2.1531794324 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] 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 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.605,2.1752,-3.2217;.0211,2.7028,1.538;5.4493,.9822,-.3401;3.6893,-.4017,1.5431;-.2308,-4.7798,1.783;.4161,-4.2049,-.2125;1.4756,-3.4589,1.5414;-2.0694,3.4065,-.5999;-3.2186,.5976,1.2267;1.102,-.9587,-1.9035;-2.3951,-1.2384,.089;-4.2695,2.4617,.1423;-3.0568,3.3369,.4558;-3.9869,.9661,.0564;-1.2752,2.3285,-.8469;-1.3794,1.6586,-2.0804;-.2708,1.8764,.0164;-2.3921,-.4582,1.1613;.3897,.1387,-1.5074;-.5685,.5893,-2.4171;.5467,.7891,-.2865;-1.5445,-.6571,2.2694;-.6618,-2.5507,1.0969;-.6727,-1.7212,2.2301;-1.5379,-2.265,.0594;.2397,-3.7422,1.0465;2.1727,-1.432,-1.0764;3.3692,-.5298,-1.1566;4.0653,-.0553,-.1282;-4.9996,2.648,.9385;-4.7258,2.7769,-.8002;-2.5903,3.0121,1.3853;-3.3745,4.3729,.5734;-3.4283,.7021,-.8372;-4.9141,.3868,.0516;-.6852,.0819,-3.3646;1.2843,.4839,.4384;-1.5826,.0318,3.102;.0068,-1.9097,3.0526;-1.5501,-2.8756,-.8363;2.4142,-2.4119,-1.4924;1.8367,-1.5814,-.0499;3.6869,-.2437,-2.1532; 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 Pyridalyl CONF15 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 35 35 35 35 19 19 19 16 16 16 14 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 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 1 1 1 0 0 0 2 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 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 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 1463 A 1289 A 1289 1904 1463 124 124 3788.7624740037 43 43 43 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 -0.0684600033 0.000000 5.461638 0.000000 8.637088 5.996110 0.000000 8.304390 4.805619 2.925598 0.000000 8.891383 7.490869 8.364914 5.881569 0.000000 7.673924 7.136996 7.228808 5.316067 2.175028 0.000000 8.431004 6.331033 6.249268 3.774508 2.171420 2.180620 0.000000 2.945630 3.071752 7.904105 7.228903 8.722029 8.016282 8.017784 0.000000 4.759615 3.876118 8.816796 6.987031 6.176864 6.192498 6.212101 3.542166 0.000000 5.030051 5.139916 5.011007 4.345502 5.474241 3.723973 4.272884 5.550819 5.557730 0.000000 4.760043 4.844622 8.163979 6.311503 4.482815 4.098098 4.692826 4.706947 2.311562 4.034677 0.000000 3.764270 4.518313 9.842629 8.573462 8.452349 8.156251 8.367600 2.506864 2.398923 6.688645 4.148069 0.000000 3.883051 3.323615 8.861829 7.789051 8.696458 8.329849 8.240353 1.447257 2.850236 6.427620 4.637373 1.528052 0.000000 3.757407 4.612500 9.444602 7.937653 7.078543 6.796994 7.185083 3.172247 1.447626 5.783085 2.719343 1.524407 2.577795 0.000000 2.726152 2.740050 6.876641 6.149175 7.650832 6.778543 6.838455 1.361496 3.327558 4.192056 3.853951 3.156324 2.426528 3.166340 0.000000 1.752632 4.017946 7.079377 6.562506 7.595937 6.410471 6.888902 2.392184 3.930011 3.610997 3.759073 3.733357 3.473088 3.441604 1.407497 0.000000 4.002870 1.755943 5.800592 4.817028 6.886830 6.124323 5.817340 2.440373 3.433618 3.689001 3.770952 4.043245 3.176094 3.826190 1.399378 2.381725 0.000000 5.117743 3.994673 8.112763 6.093679 4.871765 4.879665 4.909965 4.259322 1.342468 4.674659 1.326035 3.617822 3.916909 2.406863 3.611943 4.001854 3.355790 0.000000 4.006824 3.998115 5.260618 4.526066 5.950044 4.532583 4.839072 4.189126 4.550360 1.366955 3.492860 5.461327 5.095195 4.720713 2.829034 2.401716 2.403754 3.900837 0.000000 2.703686 4.522971 6.378317 5.898698 6.825079 5.367878 6.019594 3.673028 4.505585 2.334695 3.599651 4.873800 4.689836 4.236266 2.447430 1.383644 2.768980 4.150604 1.395981 0.000000 4.524449 2.695774 4.906695 3.826388 5.991628 4.996248 4.716874 3.713865 4.062521 2.444973 3.592499 5.116403 4.475223 4.550056 2.450150 2.772029 1.393731 3.505484 1.392258 2.413161 0.000000 6.268949 3.778243 7.642704 5.290195 4.354248 4.753008 4.183465 5.002125 2.337569 4.950624 2.411543 4.655832 4.639818 3.673914 4.324102 4.930573 3.621810 1.409233 4.317286 4.946682 3.605187 0.000000 6.690346 5.316031 7.203612 4.873373 2.371814 2.369115 2.364519 6.352014 4.057854 3.827234 2.396316 6.249043 6.388305 4.950477 5.287821 5.322417 4.573837 2.715990 3.888510 4.713386 3.811586 2.395806 0.000000 6.974114 4.531200 7.168928 4.608744 3.122621 3.649792 2.847714 6.020977 3.586808 4.562665 2.789980 5.898447 5.866471 4.788578 5.121585 5.522908 4.243223 2.386144 4.307752 5.190912 3.757852 1.376153 1.404480 0.000000 5.623167 5.412564 7.715285 5.744363 3.317185 2.766855 3.564149 5.734336 3.518812 3.539595 1.337772 5.459840 5.817657 4.054376 4.689426 4.471967 4.331171 2.282171 3.456607 3.901220 3.713861 2.733092 1.387662 2.399274 0.000000 7.831138 6.467454 7.168177 4.827594 1.356595 1.352834 1.361113 7.690679 5.552226 4.146571 3.758799 7.722649 7.831339 6.404208 6.537111 6.447340 5.735114 4.210059 4.648258 5.604613 4.733266 3.767937 1.495017 2.513644 2.513309 0.000000 6.359370 5.344263 4.136026 3.197394 5.016002 3.394244 3.383282 6.452376 6.204049 1.433369 4.718155 7.625522 7.241407 6.706411 5.107086 4.814336 4.255711 5.176205 2.414981 3.660286 2.863764 5.060922 3.742842 4.371846 3.968970 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2.068679 9.663078 9.040363 7.907176 8.866232 7.297424 8.901413 4.548491 3.608079 7.447188 6.589266 6.007258 2.599449 3.104243 0.000000 C18H14Cl4F3NO3 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 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.766,-1.3586,2.3912;-1.0607,-1.6947,-2.3415;4.1388,-3.7302,-.1564;3.6185,-1.1343,-1.4012;2.5007,4.4715,-.0162;2.459,3.0664,1.6435;3.2585,2.4552,-.291;-3.5224,-1.8177,-.5083;-2.8187,1.5773,-1.2333;1.1625,-.3938,2.1064;-1.3737,2.2625,.4358;-4.8122,.3096,-.817;-4.1676,-.9244,-1.4466;-3.8373,1.3271,-.2356;-2.3446,-1.4489,.0666;-2.2879,-1.2378,1.4571;-1.1301,-1.3491,-.6213;-1.5965,1.9671,-.8376;.0676,-.7751,1.3822;-1.114,-.912,2.1129;.0638,-1.0021,.0086;-.6046,2.0219,-1.8371;.9143,2.7113,-.1173;.6643,2.4025,-1.4644;-.1345,2.6239,.7871;2.2705,3.1746,.3083;2.4386,-.3227,1.4576;2.9955,-1.6901,1.1892;3.5097,-2.117,.04;-5.4057,.7854,-1.6063;-5.5033,.0086,-.0246;-3.465,-.6252,-2.2237;-4.938,-1.548,-1.9002;-3.3662,.9729,.677;-4.339,2.2708,-.0056;-1.1053,-.7366,3.1796;.9562,-.9223,-.5912;-.8536,1.7474,-2.8529;1.4639,2.4494,-2.1939;.0228,2.8429,1.8371;3.0703,.2047,2.1748;2.3841,.2852,.5541;2.9706,-2.3882,2.0187; 0.1592813 0.1064495 0.0833790 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= 1289 RedAO= T EigKep= 1.29D-06 NBF= 1289 NBsUse= 1283 1.00D-06 EigRej= 7.11D-07 NBFU= 1283 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= 1433 1433 1433 1433 1433 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.56914533830 -3115.67448787155 -0.105342533249 -3115.67350473939 0.000983132156 -3115.67566191421 -0.002157174822 -3115.67570920162 -0.000047287404 -3115.67572293146 -0.000013729845 -3115.67572619517 -0.000003263706 -3115.67572632135 -0.000000126186 -3115.67572636236 -0.000000041010 -3115.67572636377 -0.000000001408 -3115.67572636364 0.000000000134 -3115.67572636373 -0.000000000089 -3115.67572636 12 3.106110437370e+03 -1.493964398544e+04 4.929163807703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411272244 LenY= 1409130412 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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1.16384 1.16770 1.17064 1.17256 1.17610 1.17880 1.18077 1.18560 1.18859 1.19191 1.19724 1.20056 1.20669 1.21128 1.21456 1.21547 1.22002 1.22258 1.22792 1.23140 1.23521 1.23973 1.24484 1.25300 1.25494 1.25989 1.26362 1.26453 1.27090 1.27523 1.28216 1.28511 1.28645 1.29033 1.29116 1.29438 1.30064 1.30491 1.30664 1.31011 1.31310 1.31468 1.31712 1.32170 1.32445 1.32911 1.33034 1.33615 1.33768 1.34082 1.34528 1.35018 1.35430 1.35571 1.35819 1.36369 1.36857 1.37125 1.37220 1.37621 1.38274 1.38473 1.39259 1.39584 1.39967 1.40466 1.40674 1.41023 1.41324 1.41641 1.42158 1.42470 1.42796 1.43378 1.43882 1.44471 1.44691 1.45072 1.45507 1.46010 1.46438 1.46547 1.46866 1.47245 1.47740 1.48173 1.48671 1.49174 1.49554 1.50305 1.50390 1.50936 1.51491 1.51822 1.52258 1.52684 1.53746 1.54082 1.54385 1.54612 1.55178 1.55637 1.56490 1.56625 1.57311 1.57435 1.58058 1.58467 1.59343 1.60059 1.60665 1.61071 1.61607 1.61977 1.62723 1.63269 1.63428 1.64868 1.65099 1.65252 1.65882 1.66852 1.67039 1.67782 1.68048 1.69052 1.69335 1.69952 1.70403 1.70716 1.71328 1.71918 1.72545 1.73188 1.73745 1.74728 1.75001 1.75859 1.76194 1.76572 1.77996 1.79209 1.79394 1.80310 1.81083 1.81692 1.81993 1.82770 1.83795 1.84587 1.85251 1.85552 1.86180 1.86671 1.86798 1.87701 1.87738 1.88377 1.90082 1.90868 1.91285 1.91977 1.92421 1.93363 1.94451 1.94644 1.95398 1.96414 1.96922 1.97966 1.98787 1.99372 2.00340 2.00541 2.01150 2.01953 2.03589 2.03857 2.04730 2.05032 2.05790 2.06135 2.06170 2.06595 2.07004 2.07414 2.08267 2.08625 2.09493 2.10120 2.10125 2.11221 2.11558 2.12624 2.13266 2.13789 2.13853 2.14360 2.15282 2.15701 2.15936 2.16958 2.17168 2.18185 2.18742 2.19350 2.19538 2.20156 2.20520 2.21539 2.22174 2.22393 2.23020 2.24571 2.25114 2.25680 2.26542 2.26714 2.27025 2.27707 2.28498 2.29122 2.29345 2.30621 2.31438 2.32475 2.33042 2.33502 2.33721 2.34887 2.35764 2.36677 2.37015 2.38194 2.38781 2.39004 2.39512 2.40218 2.40474 2.41448 2.41974 2.43451 2.43942 2.45338 2.45947 2.46681 2.47289 2.47667 2.48641 2.49800 2.51678 2.52155 2.53374 2.54475 2.54674 2.55339 2.56715 2.57056 2.58213 2.59590 2.60490 2.61718 2.64139 2.65230 2.66788 2.67586 2.68191 2.69135 2.69734 2.70846 2.71956 2.73737 2.74075 2.74514 2.76418 2.77239 2.78049 2.78493 2.79768 2.80230 2.80898 2.82352 2.82528 2.84320 2.84613 2.85638 2.86352 2.87453 2.88260 2.88987 2.90011 2.90073 2.90903 2.91440 2.91857 2.92142 2.92626 2.93494 2.93725 2.94863 2.95267 2.95878 2.95971 2.96996 2.97551 2.97984 2.98804 2.99958 3.00184 3.01549 3.02054 3.02530 3.03633 3.04468 3.05038 3.05981 3.06232 3.07236 3.07605 3.08430 3.08701 3.09363 3.10761 3.12047 3.13013 3.13178 3.13427 3.14710 3.15236 3.16157 3.17355 3.17604 3.18263 3.18482 3.19679 3.19949 3.20388 3.20673 3.20854 3.22183 3.22856 3.23393 3.24635 3.25015 3.25992 3.26697 3.27069 3.27702 3.27916 3.29014 3.29112 3.30088 3.30350 3.31266 3.31916 3.32910 3.32954 3.33567 3.35263 3.35600 3.36019 3.36919 3.37409 3.37903 3.38859 3.39555 3.40395 3.41521 3.41777 3.42142 3.43126 3.43767 3.44248 3.45222 3.45671 3.47042 3.47477 3.48934 3.49169 3.49361 3.50734 3.50919 3.53006 3.53062 3.53582 3.54136 3.54547 3.55028 3.56062 3.57218 3.57545 3.57626 3.58572 3.60057 3.61092 3.62390 3.63064 3.63220 3.64856 3.65299 3.65952 3.66563 3.68183 3.69675 3.70647 3.70895 3.71602 3.73142 3.73359 3.73911 3.75154 3.76139 3.76989 3.78263 3.79120 3.80443 3.81385 3.82386 3.83422 3.83634 3.85462 3.86814 3.86967 3.87198 3.89818 3.90025 3.92703 3.93784 3.94370 3.95890 3.96495 3.97201 3.99488 4.02317 4.02513 4.04080 4.05885 4.07536 4.08726 4.09313 4.10603 4.13430 4.14457 4.16082 4.16498 4.17497 4.18974 4.19355 4.20067 4.21841 4.22054 4.22751 4.24060 4.25121 4.25594 4.27669 4.28886 4.30167 4.30838 4.31058 4.32230 4.33396 4.33838 4.34812 4.35847 4.36534 4.37889 4.39186 4.39517 4.40989 4.42049 4.42466 4.43823 4.44412 4.44931 4.46001 4.46713 4.47627 4.49103 4.49482 4.50426 4.51457 4.52037 4.52592 4.53325 4.55229 4.55903 4.56970 4.58267 4.58457 4.60206 4.61217 4.62621 4.64319 4.64780 4.65712 4.66630 4.66751 4.67149 4.69002 4.69767 4.70379 4.70588 4.71868 4.72320 4.72720 4.73973 4.74754 4.75459 4.76305 4.77201 4.77645 4.78359 4.79234 4.79838 4.80317 4.83922 4.85150 4.89114 4.89435 4.90795 4.93431 4.93741 4.94560 4.97200 4.98302 5.01947 5.03475 5.07707 5.09722 5.14086 5.15919 5.17009 5.17902 5.18990 5.20231 5.20424 5.21281 5.21858 5.22886 5.22991 5.23577 5.24335 5.24689 5.24961 5.26077 5.26217 5.27310 5.29153 5.29844 5.30327 5.32324 5.32663 5.33797 5.35814 5.36561 5.39112 5.43073 5.43935 5.47843 5.48499 5.50849 5.51767 5.52009 5.54756 5.55430 5.57160 5.59179 5.61626 5.63890 5.65079 5.66281 5.68785 5.70518 5.73228 5.74311 5.75838 5.78119 5.79947 5.81072 5.81941 5.84449 5.85626 5.88621 5.88925 5.91168 5.91648 5.94170 5.94551 5.96058 5.98407 5.99668 6.01449 6.02033 6.04501 6.07307 6.13387 6.14807 6.31657 6.39514 6.40966 6.41984 6.47774 6.49170 6.52161 6.53653 6.54137 6.54707 6.54837 6.55416 6.59411 6.59669 6.59949 6.61597 6.62332 6.62729 6.66337 6.66746 6.71152 6.72204 6.75364 6.75719 6.78411 6.81037 6.83606 6.84340 6.86398 6.88193 6.88959 6.90020 6.99348 7.01701 7.05655 7.09717 7.11687 7.14351 7.15136 7.16466 7.16555 7.18746 7.19627 7.20467 7.21618 7.21792 7.23349 7.24540 7.25389 7.28628 7.30033 7.31545 7.32227 7.33380 7.34280 7.35572 7.35864 7.36701 7.38278 7.38835 7.41040 7.41719 7.42566 7.43482 7.44601 7.45346 7.46709 7.47357 7.49589 7.50773 7.52306 7.52752 7.53549 7.55189 7.56256 7.57110 7.57671 7.60117 7.62526 7.63179 7.63306 7.64767 7.66465 7.69271 7.69978 7.71304 7.75539 7.76946 7.78162 7.79592 7.81488 7.85199 7.87642 7.90627 7.92676 7.95034 7.96110 7.96341 7.97925 7.99706 8.00866 8.02210 8.06421 8.09607 8.10977 8.11122 8.11461 8.15019 8.17576 8.20332 8.25259 8.26272 8.28722 8.30316 8.31783 8.33752 8.34351 8.39071 8.39709 8.43831 8.45204 8.46520 8.49200 8.57850 8.65254 8.68087 8.78186 9.00926 9.10184 9.13671 9.33515 10.01340 10.05721 10.11224 10.17391 10.43615 10.56812 10.72271 11.19750 11.50620 14.45563 14.45826 14.49516 14.50373 14.50786 14.53161 14.58518 14.59781 14.67202 14.99684 15.05097 15.06538 15.08180 15.10775 15.13836 19.28970 19.29734 19.32103 19.35514 19.36106 19.36361 19.36999 19.38205 19.40379 19.44667 19.46301 19.46629 19.62423 19.85185 19.86064 23.91125 24.13508 24.25996 24.31823 24.41993 24.45924 24.46728 24.52097 24.88582 24.93827 24.97099 25.20962 25.31519 25.39861 25.42427 25.68627 25.69273 25.76381 25.99881 26.13205 26.30023 26.41598 26.52479 26.75650 27.04508 27.41276 27.73206 28.24462 28.42845 28.60212 36.35851 50.28589 50.30589 50.31721 66.97914 67.03913 67.06254 216.02953 216.08535 216.13889 216.20984 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 Cl Cl Cl Cl F F F O O O N 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 -0.751471 -1.216467 -0.397125 -0.398927 -0.419319 -0.474919 -0.446869 -0.783910 -0.578218 -0.667067 -0.974602 -0.137142 -0.244637 -0.039781 0.034304 1.349559 1.009887 1.035248 0.184325 -0.143522 0.022276 -0.407805 -0.298005 0.074152 0.058108 1.640063 0.168175 0.233285 0.075516 0.147576 0.158838 0.204879 0.140798 0.254886 0.139999 0.155580 0.203647 0.146519 0.156107 0.171290 0.158910 0.308067 0.147792 -0.00000 -0.8723 0.8768 -0.7880 1.4665 -189.4477 -205.6219 -188.7384 -9.2005 7.1794 -4.3322 5.1549 -11.0192 5.8643 -9.2005 7.1794 -4.3322 -39.5280 7.6973 -10.3458 9.9356 18.1640 -14.1072 22.9869 17.8451 2.1334 -15.8634 -8819.1211 -5276.1670 -2311.6958 23.7233 160.7422 -32.9246 39.7917 12.4266 25.7427 -2472.5047 -1869.3361 -1240.3419 12.7794 5.3544 50.8471 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES14 ALCAMI 2024-09-03T00:00:00.000 0 Single Point Pyridalyl CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.6757264 RMSD=4.921e-09 Dipole=-0.4631038,0.0022486,0.3440999 Quadrupole=6.2648213,-9.1105447,2.8457233,-4.248702,-5.1530195,5.1267643 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -2.6050011226 2.1752209692 -3.221745395 0 0.0210690974 2.7027968714 1.537971422 0 5.4493156217 0.9822141267 -0.3400788935 0 3.6893300897 -0.4016854369 1.543108649 0 -0.230771978 -4.7798279347 1.7829540553 0 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