Gaussian 16 GINC-CIBELES2-317 APULGAR Optimization fluopicolide CONF34 gas EM64L-G16RevC.01 24-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 96 96 578 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H8Cl3F3N2O)] C1[X(C14H8Cl3F3N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 375.5168095999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;7;24;25;26;27;28;29;30;31/rA:31nCl0Cl0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2333,3.8998,.3133;-4.0086,-.9761,1.8346;-1.9183,-1.3518,-3.1107;5.77,1.5224,1.3025;5.155,-.3977,2.06;5.6393,-.1731,-.02;-3.1635,1.0913,-.6957;-1.1674,.1595,-.208;1.4305,-.0328,.2581;-.4856,1.4154,-.0931;.9735,1.2079,.1959;1.8314,2.2895,.3945;3.6222,.7607,.7257;-3.0313,-1.2787,-.6575;3.1684,2.0682,.6621;-2.4727,.1138,-.5261;2.707,-.2603,.5131;5.0558,.4319,1.0183;-3.8033,-1.8368,.3549;-2.8717,-2.0086,-1.8287;-4.3993,-3.0787,.2106;-3.4607,-3.2511,-1.9984;-4.226,-3.7779,-.9721;-.9311,2.0274,.6981;-.5932,2.0021,-1.0124;-.6177,-.6804,-.1091;3.8308,2.908,.8196;3.0069,-1.3012,.5493;-4.994,-3.4893,1.0141;-3.3246,-3.7938,-2.9229;-4.694,-4.7451,-1.0954; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4718694/Gau-5944.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4718694/" chk=/home/apulgar/almacen/pesticidas/B/fluopicolide/gaussian/gas/CONF34/opt-b3l #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 fluopicolide CONF34 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 35 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 17 19 20 21 21 22 22 23 12 19 20 18 18 18 16 10 16 26 11 17 11 24 25 12 15 15 17 18 16 19 20 27 28 21 22 23 29 23 30 31 1.7197 1.7241 1.7274 1.3342 1.3353 1.3359 1.2089 1.4336 1.3442 1.0086 1.3236 1.3214 1.5019 1.095 1.0958 1.3948 1.3813 1.3855 1.3875 1.4997 1.5062 1.3901 1.3892 1.0811 1.0839 1.385 1.3855 1.3848 1.0807 1.3844 1.0807 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 11 8 8 8 11 11 24 9 9 10 1 1 11 15 15 17 16 16 19 12 12 13 7 7 8 9 9 13 4 4 4 5 5 6 2 2 14 3 3 14 19 19 23 20 20 23 21 21 22 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 26 26 17 11 24 25 24 25 25 10 12 12 11 15 15 17 18 18 19 20 20 13 27 27 8 14 14 13 28 28 5 6 13 6 13 13 14 21 21 14 22 22 23 29 29 23 30 30 22 31 31 120.6986 117.5415 121.608 120.261 110.8785 110.7346 110.7981 109.4746 109.3171 105.4895 118.2948 120.5198 121.1854 120.3636 119.7229 119.9131 118.1225 121.9361 119.9412 120.9019 121.1121 117.8339 118.4941 119.7903 121.7152 124.0965 121.5586 114.3447 122.6891 116.0459 121.265 107.5657 107.5734 111.9653 107.0109 111.0659 111.4215 119.394 119.0628 121.5378 119.2991 118.9945 121.7062 119.2 120.0046 120.795 119.0472 120.1054 120.8468 120.6736 119.655 119.6713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 26 26 26 10 10 26 26 17 17 11 11 8 8 24 24 25 25 9 9 10 10 1 1 11 11 17 17 18 18 15 15 18 18 15 15 15 17 17 17 19 19 20 20 16 16 20 20 16 16 19 19 2 2 14 14 3 3 14 14 19 19 29 29 20 20 30 30 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 10 10 10 16 16 16 16 11 11 17 17 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 24 25 11 24 25 7 14 7 14 10 12 13 28 9 12 9 12 9 12 1 15 1 15 13 27 13 27 12 27 12 27 9 28 9 28 4 5 6 4 5 6 7 8 7 8 2 21 2 21 3 22 3 22 23 29 23 29 23 30 23 30 22 31 22 31 21 31 21 31 -176.9326 61.3369 -55.3586 -1.3421 -123.0726 120.2319 -2.2481 177.8718 -177.6569 2.4631 -179.8374 0.1746 0.0007 179.9412 2.2113 -177.8008 124.6771 -55.3351 -120.2279 59.76 -179.9763 -0.1782 0.0361 179.8342 179.8058 0.0423 0.0064 -179.7571 0.1587 179.9174 -179.6618 0.0969 -0.1701 179.8924 179.6542 -0.2834 4.9091 125.1795 -115.6186 -174.9083 -54.6379 64.5641 -77.4096 102.4738 98.0118 -82.1048 -5.337 175.519 179.0955 -0.0485 4.521 -175.3313 -179.9214 0.2263 -179.4075 0.8171 -0.2608 179.9639 -179.9429 -0.2434 -0.0901 179.6093 0.4016 -179.5581 -179.8249 0.2154 -0.2299 179.7298 -179.9271 0.0326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 601 A 578 A 943 601 2281.2657999869 31 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= 578 RedAO= T EigKep= 2.34D-06 NBF= 578 NBsUse= 574 1.00D-06 EigRej= 8.96D-07 NBFU= 574 Berny optimization. local minimum Step number 28 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00104 0.00152 0.00303 0.00910 0.01347 0.01691 0.01732 0.02038 0.02218 0.02233 0.02264 0.02270 0.02287 0.02288 0.02291 0.02293 0.02301 0.02312 0.02358 0.02361 0.02575 0.02671 0.04800 0.05322 0.06763 0.09978 0.10554 0.12856 0.13398 0.15782 0.15939 0.15969 0.16000 0.16002 0.16008 0.18104 0.21940 0.22170 0.23104 0.23347 0.23527 0.23738 0.24375 0.24869 0.24976 0.25004 0.25038 0.25219 0.25361 0.25842 0.26831 0.27969 0.28308 0.29288 0.30948 0.32445 0.32638 0.33444 0.34085 0.34240 0.35108 0.35648 0.35829 0.35903 0.35913 0.36009 0.38984 0.41017 0.43592 0.43684 0.44556 0.45465 0.46361 0.46904 0.47411 0.47721 0.47990 0.48229 0.51794 0.52469 0.55425 0.58324 0.59085 0.60082 0.60644 0.98463 -9.25806007e-10 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 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 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 3.30488 3.32046 3.32034 2.55506 2.54854 2.56093 2.30242 2.72973 2.55589 1.91148 2.52096 2.52176 2.84974 2.07190 2.07178 2.65564 2.61616 2.63410 2.62665 2.84191 2.86206 2.64071 2.64073 2.04531 2.04778 2.62911 2.62911 2.62978 2.04452 2.62979 2.04452 2.04749 2.11256 2.04751 2.12312 2.09187 1.93655 1.92770 1.92755 1.91446 1.91442 1.84085 2.05978 2.10796 2.11544 2.10185 2.08772 2.09361 2.07469 2.09294 2.11488 2.11544 2.11548 2.05127 2.06188 2.10572 2.11555 2.16360 2.12565 1.99394 2.13636 2.03792 2.10888 1.87817 1.86247 1.94849 1.86869 1.95594 1.94519 2.08628 2.07068 2.12622 2.08628 2.07073 2.12617 2.07843 2.09066 2.11410 2.07847 2.09063 2.11408 2.10576 2.08871 2.08871 -3.14053 1.01576 -1.01379 0.00351 -2.12339 2.13025 0.00104 -3.14058 3.14009 -0.00154 3.14091 -0.00235 0.00211 3.13628 -0.00330 3.13997 2.13132 -1.00861 -2.13769 1.00558 -3.13641 0.00239 0.00347 -3.14092 3.13674 0.00367 -0.00208 -3.13515 0.00180 3.13482 3.10455 -0.04561 -0.00184 -3.13571 -3.10408 0.04523 0.68372 2.79210 -1.39719 -2.49762 -0.38924 1.70465 -1.54750 1.59413 1.54486 -1.59669 -0.06207 3.08371 3.12700 -0.01041 0.06217 -3.08372 -3.12690 0.01039 -3.13442 0.00746 0.00302 -3.13829 3.13434 -0.00747 -0.00299 3.13839 0.00481 -3.13856 -3.13707 0.00275 -0.00483 3.13854 3.13699 -0.00283 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 3.30488 3.32046 3.32034 2.55505 2.54854 2.56095 2.30243 2.72973 2.55588 1.91148 2.52097 2.52175 2.84974 2.07190 2.07178 2.65563 2.61616 2.63410 2.62666 2.84191 2.86206 2.64071 2.64073 2.04531 2.04778 2.62911 2.62911 2.62978 2.04452 2.62979 2.04452 2.04749 2.11256 2.04750 2.12312 2.09187 1.93655 1.92769 1.92756 1.91447 1.91441 1.84085 2.05978 2.10796 2.11544 2.10185 2.08772 2.09361 2.07469 2.09293 2.11490 2.11543 2.11548 2.05127 2.06188 2.10572 2.11555 2.16360 2.12564 1.99394 2.13636 2.03793 2.10888 1.87816 1.86246 1.94849 1.86869 1.95596 1.94519 2.08629 2.07068 2.12622 2.08628 2.07073 2.12616 2.07843 2.09066 2.11410 2.07847 2.09063 2.11408 2.10576 2.08871 2.08871 -3.14084 1.01545 -1.01410 0.00338 -2.12352 2.13011 0.00114 -3.14048 3.13999 -0.00163 3.14094 -0.00235 0.00210 3.13631 -0.00324 3.14006 2.13136 -1.00852 -2.13764 1.00567 -3.13640 0.00240 0.00343 -3.14095 3.13674 0.00367 -0.00208 -3.13516 0.00178 3.13481 3.10457 -0.04559 -0.00182 -3.13573 -3.10410 0.04517 0.68380 2.79218 -1.39710 -2.49751 -0.38913 1.70478 -1.54755 1.59407 1.54482 -1.59675 -0.06207 3.08371 3.12700 -0.01040 0.06216 -3.08373 -3.12690 0.01039 -3.13442 0.00746 0.00302 -3.13829 3.13434 -0.00747 -0.00299 3.13839 0.00481 -3.13856 -3.13707 0.00275 -0.00483 3.13854 3.13699 -0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001208 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.662371e-10 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 1 2 3 4 5 6 7 8 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 17 19 20 21 21 22 22 23 12 19 20 18 18 18 16 10 16 26 11 17 11 24 25 12 15 15 17 18 16 19 20 27 28 21 22 23 29 23 30 31 1.7489 1.7571 1.7571 1.3521 1.3486 1.3552 1.2184 1.4445 1.3525 1.0115 1.334 1.3345 1.508 1.0964 1.0963 1.4053 1.3844 1.3939 1.39 1.5039 1.5145 1.3974 1.3974 1.0823 1.0836 1.3913 1.3913 1.3916 1.0819 1.3916 1.0819 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 16 11 8 8 8 11 11 24 9 9 10 1 1 11 15 15 17 16 16 19 12 12 13 7 7 8 9 9 13 4 4 4 5 5 6 2 2 14 3 3 14 19 19 23 20 20 23 21 21 22 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 26 26 17 11 24 25 24 25 25 10 12 12 11 15 15 17 18 18 19 20 20 13 27 27 8 14 14 13 28 28 5 6 13 6 13 13 14 21 21 14 22 22 23 29 29 23 30 30 22 31 31 121.0405 117.3135 121.6458 119.8551 110.9561 110.4493 110.4402 109.6903 109.6885 105.4732 118.0167 120.7774 121.2058 120.4273 119.6176 119.9549 118.8709 119.9169 121.1739 121.2058 121.2079 117.529 118.1371 120.6491 121.212 123.9652 121.7905 114.2443 122.4044 116.7642 120.83 107.6112 106.7119 111.6402 107.0678 112.0671 111.4513 119.5352 118.641 121.8234 119.5351 118.6441 121.8204 119.0851 119.7861 121.1287 119.0876 119.7845 121.1278 120.6512 119.6742 119.6745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 26 26 26 10 10 26 26 17 17 11 11 8 8 24 24 25 25 9 9 10 10 1 1 11 11 17 17 18 18 15 15 18 18 15 15 15 17 17 17 19 19 20 20 16 16 20 20 16 16 19 19 2 2 14 14 3 3 14 14 19 19 29 29 20 20 30 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 10 10 10 16 16 16 16 11 11 17 17 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 24 25 11 24 25 7 14 7 14 10 12 13 28 9 12 9 12 9 12 1 15 1 15 13 27 13 27 12 27 12 27 9 28 9 28 4 5 6 4 5 6 7 8 7 8 2 21 2 21 3 22 3 22 23 29 23 29 23 30 23 30 22 31 22 31 21 31 21 -179.9393 58.1989 -58.0859 0.2008 -121.661 122.0542 0.0599 -179.9421 179.9136 -0.0884 179.9606 -0.1346 0.1206 179.6954 -0.1888 179.9068 122.1154 -57.7889 -122.4804 57.6153 -179.7029 0.137 0.1988 -179.9613 179.7218 0.2101 -0.1194 -179.6311 0.1029 179.6118 177.8777 -2.6134 -0.1052 -179.663 -177.851 2.5913 39.1742 159.9755 -80.0533 -143.1033 -22.302 97.6692 -88.6652 91.3368 88.5142 -91.4839 -3.5566 176.6834 179.1638 -0.5962 3.562 -176.6844 -179.1584 0.5951 -179.5889 0.4272 0.1732 -179.8107 179.5846 -0.4281 -0.1711 179.8162 0.2757 -179.8261 -179.7406 0.1576 -0.2767 179.8251 179.7361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0352060274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.5168095999998 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9.808032 4.543269 4.482933 6.274782 5.852957 6.660268 8.026843 8.583783 2.423286 8.906048 3.803458 7.300158 9.756769 2.766838 1.385457 2.406298 0.000000 9.508080 3.971751 3.973077 11.540662 10.422275 10.546380 4.991420 5.044037 6.894635 6.460182 7.297789 8.681818 9.223644 2.787862 9.566900 4.291700 7.914934 10.384426 2.389042 2.387159 1.384814 1.384390 0.000000 2.887589 4.447949 5.186662 6.747167 6.691495 6.966226 2.793373 2.089506 3.164702 1.095030 2.133412 2.791462 4.726244 4.144835 4.099832 2.745400 4.301514 6.204117 4.826993 5.142039 6.191845 6.444597 6.881030 0.000000 2.948743 5.351647 4.172189 6.788161 6.945537 6.675396 2.745210 2.090887 3.138546 1.095815 2.131999 2.817966 4.725622 4.102904 4.118030 2.708202 4.282123 6.204901 5.187576 4.684340 6.464990 6.065463 6.826929 1.743796 0.000000 4.958059 3.919626 3.339506 6.902665 6.173241 6.278176 3.156559 1.008643 2.179305 2.099993 2.488051 3.882247 4.555200 2.546437 4.741719 2.060465 3.408364 5.890378 3.420630 3.130835 4.489403 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4.570619 2.558506 4.767148 2.070757 3.427550 5.925904 3.284345 3.287271 4.385594 4.387787 4.836490 2.843287 2.845029 0.000000 2.861787 8.542918 8.547632 2.587457 4.000748 3.182150 7.435183 5.831233 3.862003 4.684525 3.402235 2.148423 2.162872 8.220088 1.082329 7.071237 3.389282 2.731542 8.904560 8.906576 10.108419 10.110201 10.654305 4.892283 4.892948 5.820533 0.000000 5.549173 6.702924 6.713138 3.916208 2.470534 3.451492 6.786786 4.523158 2.063354 4.501184 3.270547 3.801038 2.156416 6.202559 3.388697 5.806303 1.083639 2.747422 6.641067 6.645645 7.439765 7.443875 7.806213 5.174293 5.178072 3.769786 4.302081 0.000000 9.653264 2.835831 5.616276 11.386480 10.277015 11.312315 5.337644 5.353395 7.087309 6.687004 7.482480 8.827863 9.345907 3.409763 9.689622 4.681794 8.080121 10.519068 2.145140 3.859337 1.081911 3.403845 2.159590 6.790432 7.323608 5.157333 10.724125 7.984126 0.000000 9.656364 5.616283 2.835837 11.652783 10.439575 10.803352 5.336598 5.354675 7.090843 6.688997 7.484312 8.829124 9.347905 3.409741 9.690455 4.681816 8.082889 10.500790 3.859282 2.145126 3.403840 1.081912 2.159585 7.325142 6.793389 5.160636 10.727098 7.990905 4.307120 0.000000 10.638015 4.859691 4.859688 12.318169 11.005318 11.806334 6.098597 6.121538 7.838228 7.558151 8.337690 9.739336 10.136408 3.888225 10.571895 5.401437 8.796705 11.258995 3.381724 3.381753 2.145570 2.145577 1.083484 7.957033 7.957848 5.841993 11.641079 8.595108 2.487375 2.487370 0.000000 C14H8Cl3F3N2O 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 0 375.5168095999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;7;24;25;26;27;28;29;30;31/rA:31nCl0Cl0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6981,3.1882,-.0504;-3.2348,.1188,2.7215;-3.2113,-.0151,-2.7331;5.9956,-.9232,.7702;4.8208,-2.7373,.4883;5.5117,-1.6049,-1.2347;-2.5777,2.2448,-.0582;-1.0088,.6042,-.0083;1.3739,-.5703,.035;.1123,1.515,-.0243;1.4189,.7625,-.0001;2.6498,1.4404,-.0121;3.7595,-.6679,.0462;-3.335,-.0237,-.0045;3.834,.7236,.0099;-2.2808,1.0635,-.0266;2.5082,-1.2729,.0565;5.0203,-1.4873,.0228;-3.8652,-.4937,1.2;-3.8549,-.5523,-1.1889;-4.8817,-1.443,1.2332;-4.8714,-1.5023,-1.1842;-5.3819,-1.9408,.0338;.0633,2.1979,.8321;.0718,2.1564,-.9125;-.8023,-.3856,.0193;4.7883,1.2343,.007;2.4133,-2.3519,.09;-5.2701,-1.7816,2.1846;-5.2516,-1.8872,-2.1212;-6.1755,-2.6783,.0485; 0.3231906 0.0856194 0.0818366 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= 579 579 579 579 579 MxSgAt= 31 MxSgA2= 31. 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= 578 RedAO= T EigKep= 1.06D-06 NBF= 578 NBsUse= 575 1.00D-06 EigRej= 9.23D-07 NBFU= 575 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= 580 580 580 580 580 MxSgAt= 31 MxSgA2= 31. 1 2.93916545e-01 -9.80312478e-01 2.79097730e-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 17 17 17 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004380124 0.013806062 -0.000723288 -0.002343565 0.006717570 0.013310352 0.007811032 0.004553075 -0.012257573 0.007926643 0.011752460 0.002742658 0.001630429 -0.010224561 0.012475554 0.007047941 -0.007025495 -0.012322613 -0.009236514 0.013869164 -0.002707034 0.002750305 -0.001763288 0.001566650 -0.006807814 -0.009745900 -0.001413058 0.001984633 0.004372706 0.000526209 -0.003822425 0.004632166 -0.000658844 0.002445912 -0.004300108 0.000403969 -0.001669501 0.000837898 -0.000041391 -0.000621827 0.002252511 -0.000208130 0.004559765 0.004580779 0.000936241 0.002432701 -0.010224490 0.001130647 0.006117727 -0.007237671 0.000726713 -0.011050807 0.004148912 -0.001826724 0.000640169 -0.003540130 -0.003931031 -0.002445789 -0.002938456 0.003383273 -0.003323658 -0.003027019 0.003288298 -0.000025227 -0.003632657 -0.004207235 -0.002254357 -0.004527203 -0.000631058 -0.000928692 0.000479815 0.000295675 -0.000872216 0.000390324 -0.000728968 0.001707213 -0.001859665 0.000080486 0.001469619 -0.000357205 0.000369257 0.001678286 -0.000553856 0.000523123 -0.000368872 0.000022483 0.001120202 0.000532177 -0.000075546 -0.001060371 -0.000583165 -0.001382676 -0.000161989 0.013869164 0.005160707 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2403.57614749813 -2403.57614844911 -0.000000950979 -2403.57614845450 -0.000000005382 -2403.57614845802 -0.000000003522 -2403.57614845912 -0.000000001103 -2403.57614845925 -0.000000000125 -2403.57614845920 0.000000000042 -2403.57614845918 0.000000000025 -2403.57614845917 0.000000000008 -2403.57614846 9 2.396623397978e+03 -1.020423106921e+04 3.141165394044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245989759 LenY= 4245627957 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) PT169976.600S 2023-01-24T17:57:08.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H 0.488803 0.504871 0.515138 -0.143397 -0.071371 -0.058465 -0.243077 -0.013221 0.047403 -0.886279 -0.844133 0.072102 -0.731178 0.303267 0.685302 -1.643366 -0.071878 0.808593 0.213590 0.161204 -0.090727 -0.101526 -0.415141 0.208220 0.213904 0.341823 0.162058 0.151469 0.148211 0.147820 0.139981 -0.00000 -101.58982 -101.56710 -101.56705 -24.73898 -24.73719 -24.73356 -19.10439 -14.36124 -14.35479 -10.45862 -10.29313 -10.28297 -10.27189 -10.26335 -10.26333 -10.25815 -10.24581 -10.24512 -10.23937 -10.22204 -10.20899 -10.20663 -10.20656 -9.50434 -9.48174 -9.48169 -7.26910 -7.25914 -7.25866 -7.24644 -7.24639 -7.23652 -7.23647 -7.23613 -7.23607 -1.34352 -1.25755 -1.25230 -1.05922 -1.00706 -0.94743 -0.92532 -0.91634 -0.88864 -0.86868 -0.84310 -0.81113 -0.78948 -0.76657 -0.75333 -0.72407 -0.68654 -0.67141 -0.64868 -0.62509 -0.62434 -0.62144 -0.60733 -0.60458 -0.57268 -0.55240 -0.53548 -0.51715 -0.50724 -0.49945 -0.49768 -0.49635 -0.49023 -0.48384 -0.47231 -0.46457 -0.46078 -0.45541 -0.45470 -0.44445 -0.44014 -0.43900 -0.43101 -0.42546 -0.41601 -0.40623 -0.40190 -0.39117 -0.38543 -0.37734 -0.35591 -0.33763 -0.33474 -0.33310 -0.32610 -0.31297 -0.29730 -0.28964 -0.27641 -0.26730 -0.26586 -0.08325 -0.07273 -0.04631 -0.04487 -0.01649 -0.01495 -0.01033 -0.00076 -0.00014 0.01168 0.01492 0.01747 0.02160 0.02854 0.03207 0.03585 0.03911 0.04854 0.05030 0.05128 0.05698 0.05793 0.05931 0.06997 0.07179 0.07519 0.08312 0.08402 0.08685 0.09310 0.09687 0.09863 0.09968 0.10121 0.10282 0.10822 0.10928 0.11783 0.11825 0.12009 0.12146 0.12355 0.13466 0.13598 0.14306 0.14441 0.14936 0.15154 0.15358 0.15577 0.15970 0.16242 0.16407 0.16670 0.17032 0.17249 0.17341 0.17567 0.17625 0.18113 0.18635 0.19002 0.19186 0.19506 0.19699 0.19908 0.20165 0.20307 0.20651 0.21365 0.21625 0.22116 0.22365 0.22658 0.23013 0.23433 0.23698 0.23885 0.24171 0.24460 0.24760 0.25363 0.25808 0.25889 0.26014 0.26481 0.27013 0.27172 0.27446 0.27781 0.27950 0.28291 0.28474 0.28907 0.29237 0.30254 0.30556 0.30617 0.30750 0.31392 0.31774 0.32705 0.33018 0.33355 0.33798 0.34348 0.34678 0.35067 0.35527 0.36487 0.37475 0.38070 0.38496 0.39168 0.39890 0.39963 0.40890 0.41563 0.42427 0.43004 0.43241 0.44507 0.44564 0.45251 0.45616 0.45945 0.46592 0.46955 0.47037 0.47932 0.48345 0.49068 0.49436 0.49930 0.50599 0.50840 0.51620 0.51879 0.52957 0.53220 0.54458 0.54661 0.55142 0.55849 0.56855 0.57623 0.57768 0.58306 0.58558 0.59273 0.59801 0.60244 0.61370 0.61440 0.61821 0.62831 0.63425 0.65016 0.65459 0.65614 0.65927 0.66419 0.66868 0.67222 0.68144 0.69419 0.69719 0.70277 0.70754 0.72243 0.72540 0.73344 0.74724 0.75604 0.77489 0.77925 0.79282 0.80720 0.81378 0.81762 0.81841 0.82435 0.83866 0.84005 0.84166 0.84449 0.84919 0.85469 0.85694 0.86121 0.87180 0.88196 0.88498 0.88915 0.89449 0.90265 0.90651 0.91049 0.91901 0.92354 0.93075 0.93544 0.95060 0.95649 0.96699 0.97367 0.97628 0.98370 1.00148 1.00416 1.01920 1.02529 1.03393 1.03713 1.04578 1.05004 1.05621 1.07362 1.07690 1.08297 1.10224 1.11631 1.15669 1.16865 1.18340 1.19178 1.19879 1.21916 1.22936 1.23316 1.26151 1.26508 1.26781 1.27202 1.28395 1.29692 1.30788 1.31733 1.32137 1.32994 1.33190 1.35394 1.37218 1.38211 1.38605 1.39197 1.40443 1.40852 1.41864 1.43060 1.43919 1.45217 1.46240 1.46532 1.47179 1.47868 1.48469 1.49704 1.50568 1.52420 1.52601 1.53613 1.54889 1.55975 1.56487 1.57207 1.58713 1.59727 1.60246 1.60425 1.61063 1.63065 1.64557 1.65043 1.67321 1.68433 1.68659 1.70562 1.72141 1.73857 1.74456 1.75278 1.76449 1.78441 1.80490 1.81073 1.83266 1.84578 1.86396 1.87353 1.88606 1.88769 1.89722 1.90161 1.91411 1.92066 1.92614 1.95095 1.95129 1.95434 1.96605 1.98612 1.99383 1.99797 2.01658 2.02477 2.04727 2.05754 2.07214 2.09213 2.09791 2.11566 2.14560 2.16071 2.16175 2.18498 2.21467 2.23196 2.25185 2.27216 2.27249 2.28169 2.29362 2.30033 2.31347 2.31405 2.33610 2.35310 2.36122 2.39741 2.40536 2.45522 2.45644 2.47116 2.48152 2.48958 2.52205 2.53070 2.54396 2.55766 2.56146 2.57274 2.57668 2.58325 2.60141 2.63963 2.64150 2.67780 2.69119 2.69916 2.70567 2.72224 2.72511 2.73064 2.74766 2.75180 2.76560 2.77084 2.78307 2.78944 2.79315 2.83223 2.83560 2.85156 2.85784 2.87836 2.89201 2.89291 2.89870 2.94257 2.94740 2.97291 2.97880 2.99622 3.02135 3.03196 3.05013 3.07206 3.12716 3.14366 3.17664 3.20053 3.21632 3.22539 3.23889 3.27860 3.34322 3.34420 3.37025 3.37454 3.44461 3.45378 3.49550 3.53142 3.61859 3.64516 3.67965 3.69367 3.70216 3.70605 3.72021 3.72773 3.73327 3.74531 3.75570 3.76044 3.76281 3.79449 3.89561 3.90548 3.90730 3.91353 3.92888 3.95289 3.96438 3.99703 4.01894 4.08451 4.09525 4.15129 4.15403 4.18444 4.24221 4.40199 4.46205 4.68065 4.81525 4.87358 4.88892 4.91350 4.99383 5.13860 5.23442 5.27928 5.79401 6.29217 6.31979 6.33960 6.35014 6.36648 6.39056 6.44484 6.70795 6.73063 9.78138 9.79941 9.82391 23.45117 23.47162 23.59321 23.85023 23.86115 23.86594 23.87546 23.93049 23.94703 24.00830 24.03859 24.06387 24.07321 24.14554 25.82537 25.86295 25.91191 26.16336 26.22682 26.23593 26.60115 26.65121 26.74366 35.61021 35.64236 50.03804 66.72768 66.74319 66.79731 215.77724 215.79451 215.82580 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 Cl Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H 0.509649 0.507936 0.509658 -0.093092 -0.125594 -0.063326 -0.236901 -0.031184 0.057284 -0.923374 -0.811332 0.053922 -0.612888 0.269685 0.901658 -1.807995 -0.367533 0.780330 -0.029409 -0.046859 0.137677 0.144184 -0.261937 0.214022 0.213232 0.344516 0.168595 0.154441 0.151122 0.151003 0.142513 -0.00000 2.10522703e-01 -1.10409733e+00 6.35084750e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5351 -2.8063 0.1614 2.8615 -149.2503 -154.8939 -153.2100 25.0424 -0.1350 -0.0195 3.2011 -2.4425 -0.7586 25.0424 -0.1350 -0.0195 -46.4812 -32.8258 0.8999 28.2596 -55.0629 2.6248 22.9127 -3.7301 -0.1320 -1.3869 -11925.8470 -2219.4128 -1567.6000 530.1942 -10.7631 -40.5720 4.6080 5.4195 -1.8825 -2354.2697 -2291.8313 -625.7186 -6.9906 -2.5172 -22.9607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2403.5761485 2.298E-9 2.989E-6 -10.1919873,11.4557156,-1.2637284,14.7097092,-2.6423352,3.0961125 C01 [X(C14H8Cl3F3N2O1)] 0.5666483 -0.948189 0.2173277 -0.000000037 -0.000001198 0.000000475 0.000000252 -0.000001102 -0.000001091 -0.000000986 0.000000198 0.000001627 -0.000000226 -0.000006909 -0.000006316 0.000003437 -0.000000519 0.000002317 0.000006984 0.000002658 -0.000006103 -0.000002745 0.000003302 -0.000000256 -0.000003656 0.000000164 -0.000001007 0.000005771 -0.000004567 0.000001718 0.000000070 0.000000169 0.000002324 0.000002305 0.000006980 -0.000004799 -0.000005812 -0.000000573 0.000000685 0.000001449 0.000001625 -0.000004113 -0.000000604 -0.000001387 -0.000002226 0.000003402 -0.000003057 0.000002548 0.000004634 -0.000003238 0.000002685 -0.000007844 -0.000000509 0.000003164 -0.000009116 0.000003712 0.000010876 0.000000440 0.000002675 0.000002536 0.000001340 0.000001221 -0.000001936 -0.000000046 -0.000001012 -0.000001213 -0.000000673 0.000000202 0.000000822 0.000000267 0.000000413 0.000000000 -0.000000974 -0.000000142 0.000000428 0.000000238 0.000000013 0.000000604 0.000001112 0.000000167 -0.000000042 -0.000000389 0.000000369 -0.000000354 0.000001378 0.000000075 -0.000002195 0.000000136 -0.000000220 -0.000000122 -0.000000150 0.000000374 -0.000000447 0.000000042 0.000000115 -0.000000589 375.5168095999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;7;24;25;26;27;28;29;30;31/rA:31nCl0Cl0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3017,3.9322,.1241;-3.6271,-1.0405,1.9361;-2.3268,-1.2725,-3.3579;5.562,1.3362,2.0112;5.1996,-.788,1.6842;5.8161,.482,.0303;-3.1534,1.1186,-.8553;-1.1611,.1697,-.3214;1.4072,-.0472,.3233;-.4612,1.4278,-.2031;.9854,1.208,.1619;1.8663,2.2899,.3303;3.6051,.7377,.8272;-3.0522,-1.2678,-.7245;3.1896,2.0583,.6647;-2.474,.1297,-.6437;2.6803,-.284,.6457;5.0444,.4377,1.1434;-3.6396,-1.8738,.3892;-3.0701,-1.9754,-1.9294;-4.2349,-3.129,.3128;-3.6586,-3.2318,-2.0335;-4.2424,-3.8011,-.9058;-.9401,2.0631,.5513;-.5238,1.9906,-1.1419;-.6303,-.6744,-.1516;3.8764,2.8833,.8029;2.9676,-1.3215,.7694;-4.6827,-3.5661,1.1953;-3.6563,-3.7493,-2.9837;-4.7058,-4.7778,-.9768; Gaussian 16 GINC-CIBELES2-317 APULGAR Optimization fluopicolide CONF34 gas EM64L-G16RevC.01 87 C1[X(C14H8Cl3F3N2O)] 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 0 375.5168095999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;7;24;25;26;27;28;29;30;31/rA:31nCl0Cl0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3017,3.9322,.1241;-3.6271,-1.0405,1.9361;-2.3268,-1.2725,-3.3579;5.562,1.3362,2.0112;5.1996,-.788,1.6842;5.8161,.482,.0303;-3.1534,1.1186,-.8553;-1.1611,.1697,-.3214;1.4072,-.0472,.3233;-.4612,1.4278,-.2031;.9854,1.208,.1619;1.8663,2.2899,.3303;3.6051,.7377,.8272;-3.0522,-1.2678,-.7245;3.1896,2.0583,.6647;-2.474,.1297,-.6437;2.6803,-.284,.6457;5.0444,.4377,1.1434;-3.6396,-1.8738,.3892;-3.0701,-1.9754,-1.9294;-4.2349,-3.129,.3128;-3.6586,-3.2318,-2.0335;-4.2424,-3.8011,-.9058;-.9401,2.0631,.5513;-.5238,1.9906,-1.1419;-.6303,-.6744,-.1516;3.8764,2.8833,.8029;2.9676,-1.3215,.7694;-4.6827,-3.5661,1.1953;-3.6563,-3.7493,-2.9837;-4.7058,-4.7778,-.9768; Optimization fluopicolide CONF34 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 35 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "/home/apulgar/almacen/pesticidas/B/fluopicolide/gaussian/gas/CONF34/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 1 2 3 4 5 6 7 8 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 17 19 20 21 21 22 22 23 12 19 20 18 18 18 16 10 16 26 11 17 11 24 25 12 15 15 17 18 16 19 20 27 28 21 22 23 29 23 30 31 1.7489 1.7571 1.7571 1.3521 1.3486 1.3552 1.2184 1.4445 1.3525 1.0115 1.334 1.3345 1.508 1.0964 1.0963 1.4053 1.3844 1.3939 1.39 1.5039 1.5145 1.3974 1.3974 1.0823 1.0836 1.3913 1.3913 1.3916 1.0819 1.3916 1.0819 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 16 11 8 8 8 11 11 24 9 9 10 1 1 11 15 15 17 16 16 19 12 12 13 7 7 8 9 9 13 4 4 4 5 5 6 2 2 14 3 3 14 19 19 23 20 20 23 21 21 22 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 26 26 17 11 24 25 24 25 25 10 12 12 11 15 15 17 18 18 19 20 20 13 27 27 8 14 14 13 28 28 5 6 13 6 13 13 14 21 21 14 22 22 23 29 29 23 30 30 22 31 31 121.0405 117.3135 121.6458 119.8551 110.9561 110.4493 110.4402 109.6903 109.6885 105.4732 118.0167 120.7774 121.2058 120.4273 119.6176 119.9549 118.8709 119.9169 121.1739 121.2058 121.2079 117.529 118.1371 120.6491 121.212 123.9652 121.7905 114.2443 122.4044 116.7642 120.83 107.6112 106.7119 111.6402 107.0678 112.0671 111.4513 119.5352 118.641 121.8234 119.5351 118.6441 121.8204 119.0851 119.7861 121.1287 119.0876 119.7845 121.1278 120.6512 119.6742 119.6745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 16 26 26 26 10 10 26 26 17 17 11 11 8 8 24 24 25 25 9 9 10 10 1 1 11 11 17 17 18 18 15 15 18 18 15 15 15 17 17 17 19 19 20 20 16 16 20 20 16 16 19 19 2 2 14 14 3 3 14 14 19 19 29 29 20 20 30 30 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 10 10 10 16 16 16 16 11 11 17 17 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 24 25 11 24 25 7 14 7 14 10 12 13 28 9 12 9 12 9 12 1 15 1 15 13 27 13 27 12 27 12 27 9 28 9 28 4 5 6 4 5 6 7 8 7 8 2 21 2 21 3 22 3 22 23 29 23 29 23 30 23 30 22 31 22 31 21 31 21 31 -179.9393 58.1989 -58.0859 0.2008 -121.661 122.0542 0.0599 -179.9421 179.9136 -0.0884 179.9606 -0.1346 0.1206 179.6954 -0.1888 179.9068 122.1154 -57.7889 -122.4804 57.6153 -179.7029 0.137 0.1988 -179.9613 179.7218 0.2101 -0.1194 -179.6311 0.1029 179.6118 177.8777 -2.6134 -0.1052 -179.663 -177.851 2.5913 39.1742 159.9755 -80.0533 -143.1033 -22.302 97.6692 -88.6652 91.3368 88.5142 -91.4839 -3.5566 176.6834 179.1638 -0.5962 3.562 -176.6844 -179.1584 0.5951 -179.5889 0.4272 0.1732 -179.8107 179.5846 -0.4281 -0.1711 179.8162 0.2757 -179.8261 -179.7406 0.1576 -0.2767 179.8251 179.7361 -0.162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00091 0.00149 0.00284 0.00792 0.01323 0.01378 0.01578 0.01649 0.01734 0.01753 0.01863 0.01993 0.02292 0.02332 0.02348 0.02565 0.02740 0.02794 0.03006 0.03057 0.03080 0.03647 0.04672 0.05059 0.05268 0.08730 0.11098 0.11397 0.11599 0.11890 0.12058 0.12158 0.12941 0.13111 0.13473 0.15637 0.15886 0.16285 0.16662 0.16856 0.18161 0.18900 0.18953 0.19605 0.20480 0.20524 0.21559 0.21730 0.22480 0.22626 0.23089 0.24372 0.24992 0.25421 0.25666 0.25776 0.26326 0.31018 0.31538 0.31541 0.32062 0.32909 0.33443 0.34971 0.35741 0.35772 0.36200 0.36231 0.36251 0.37244 0.38699 0.40900 0.42415 0.42492 0.44271 0.45063 0.45576 0.46405 0.46471 0.46611 0.47648 0.50344 0.50469 0.50618 0.55400 0.81733 Angle between quadratic step and forces= 81.86 degrees. 1 2 0.00034967 0.00000007 0.00000003 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 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 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 3.30488 3.32046 3.32034 2.55506 2.54854 2.56093 2.30242 2.72973 2.55589 1.91148 2.52096 2.52176 2.84974 2.07190 2.07178 2.65564 2.61616 2.63410 2.62665 2.84191 2.86206 2.64071 2.64073 2.04531 2.04778 2.62911 2.62911 2.62978 2.04452 2.62979 2.04452 2.04749 2.11256 2.04751 2.12312 2.09187 1.93655 1.92770 1.92755 1.91446 1.91442 1.84085 2.05978 2.10796 2.11544 2.10185 2.08772 2.09361 2.07469 2.09294 2.11488 2.11544 2.11548 2.05127 2.06188 2.10572 2.11555 2.16360 2.12565 1.99394 2.13636 2.03792 2.10888 1.87817 1.86247 1.94849 1.86869 1.95594 1.94519 2.08628 2.07068 2.12622 2.08628 2.07073 2.12617 2.07843 2.09066 2.11410 2.07847 2.09063 2.11408 2.10576 2.08871 2.08871 -3.14053 1.01576 -1.01379 0.00351 -2.12339 2.13025 0.00104 -3.14058 3.14009 -0.00154 3.14091 -0.00235 0.00211 3.13628 -0.00330 3.13997 2.13132 -1.00861 -2.13769 1.00558 -3.13641 0.00239 0.00347 -3.14092 3.13674 0.00367 -0.00208 -3.13515 0.00180 3.13482 3.10455 -0.04561 -0.00184 -3.13571 -3.10408 0.04523 0.68372 2.79210 -1.39719 -2.49762 -0.38924 1.70465 -1.54750 1.59413 1.54486 -1.59669 -0.06207 3.08371 3.12700 -0.01041 0.06217 -3.08372 -3.12690 0.01039 -3.13442 0.00746 0.00302 -3.13829 3.13434 -0.00747 -0.00299 3.13839 0.00481 -3.13856 -3.13707 0.00275 -0.00483 3.13854 3.13699 -0.00283 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00038 -0.00039 -0.00039 -0.00012 -0.00013 -0.00013 0.00013 0.00014 -0.00014 -0.00013 0.00004 0.00001 -0.00001 0.00004 0.00005 0.00009 0.00004 0.00007 0.00004 0.00008 -0.00001 -0.00000 -0.00005 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00004 0.00005 0.00002 -0.00004 -0.00003 -0.00009 0.00011 0.00012 0.00014 0.00016 0.00018 0.00019 -0.00007 -0.00008 -0.00006 -0.00007 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00038 -0.00039 -0.00039 -0.00012 -0.00013 -0.00013 0.00013 0.00014 -0.00014 -0.00013 0.00004 0.00001 -0.00001 0.00004 0.00005 0.00009 0.00004 0.00007 0.00004 0.00008 -0.00001 -0.00000 -0.00005 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00004 0.00005 0.00002 -0.00004 -0.00003 -0.00009 0.00011 0.00012 0.00014 0.00016 0.00018 0.00019 -0.00007 -0.00008 -0.00006 -0.00007 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 3.30488 3.32045 3.32033 2.55504 2.54854 2.56097 2.30243 2.72973 2.55588 1.91148 2.52098 2.52174 2.84974 2.07190 2.07178 2.65563 2.61617 2.63410 2.62666 2.84191 2.86206 2.64071 2.64073 2.04531 2.04778 2.62911 2.62911 2.62978 2.04452 2.62979 2.04452 2.04749 2.11256 2.04750 2.12313 2.09187 1.93655 1.92769 1.92756 1.91447 1.91441 1.84085 2.05978 2.10796 2.11544 2.10185 2.08772 2.09361 2.07469 2.09293 2.11490 2.11542 2.11549 2.05127 2.06188 2.10571 2.11556 2.16360 2.12564 1.99394 2.13636 2.03793 2.10887 1.87816 1.86245 1.94850 1.86869 1.95596 1.94519 2.08629 2.07068 2.12621 2.08628 2.07074 2.12616 2.07843 2.09066 2.11410 2.07847 2.09063 2.11408 2.10576 2.08871 2.08871 -3.14092 1.01537 -1.01418 0.00338 -2.12351 2.13012 0.00118 -3.14044 3.13995 -0.00167 3.14095 -0.00234 0.00209 3.13631 -0.00325 3.14005 2.13135 -1.00853 -2.13765 1.00565 -3.13642 0.00239 0.00342 -3.14096 3.13675 0.00367 -0.00208 -3.13516 0.00178 3.13482 3.10459 -0.04556 -0.00182 -3.13575 -3.10412 0.04514 0.68383 2.79222 -1.39706 -2.49746 -0.38907 1.70484 -1.54757 1.59405 1.54480 -1.59677 -0.06207 3.08371 3.12700 -0.01041 0.06216 -3.08373 -3.12690 0.01039 -3.13442 0.00746 0.00302 -3.13829 3.13434 -0.00747 -0.00299 3.13839 0.00481 -3.13856 -3.13707 0.00275 -0.00483 3.13854 3.13699 -0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001564 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.251823e-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 1 2 3 4 5 6 7 8 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 17 19 20 21 21 22 22 23 12 19 20 18 18 18 16 10 16 26 11 17 11 24 25 12 15 15 17 18 16 19 20 27 28 21 22 23 29 23 30 31 1.7489 1.7571 1.7571 1.3521 1.3486 1.3552 1.2184 1.4445 1.3525 1.0115 1.334 1.3345 1.508 1.0964 1.0963 1.4053 1.3844 1.3939 1.39 1.5039 1.5145 1.3974 1.3974 1.0823 1.0836 1.3913 1.3913 1.3916 1.0819 1.3916 1.0819 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 16 11 8 8 8 11 11 24 9 9 10 1 1 11 15 15 17 16 16 19 12 12 13 7 7 8 9 9 13 4 4 4 5 5 6 2 2 14 3 3 14 19 19 23 20 20 23 21 21 22 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 26 26 17 11 24 25 24 25 25 10 12 12 11 15 15 17 18 18 19 20 20 13 27 27 8 14 14 13 28 28 5 6 13 6 13 13 14 21 21 14 22 22 23 29 29 23 30 30 22 31 31 121.0405 117.3135 121.6458 119.8551 110.9561 110.4493 110.4402 109.6903 109.6885 105.4732 118.0167 120.7774 121.2058 120.4273 119.6176 119.9549 118.8709 119.9169 121.1739 121.2058 121.2079 117.529 118.1371 120.6491 121.212 123.9652 121.7905 114.2443 122.4044 116.7642 120.83 107.6112 106.7119 111.6402 107.0678 112.0671 111.4513 119.5352 118.641 121.8234 119.5351 118.6441 121.8204 119.0851 119.7861 121.1287 119.0876 119.7845 121.1278 120.6512 119.6742 119.6745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 26 26 26 10 10 26 26 17 17 11 11 8 8 24 24 25 25 9 9 10 10 1 1 11 11 17 17 18 18 15 15 18 18 15 15 15 17 17 17 19 19 20 20 16 16 20 20 16 16 19 19 2 2 14 14 3 3 14 14 19 19 29 29 20 20 30 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 10 10 10 16 16 16 16 11 11 17 17 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 24 25 11 24 25 7 14 7 14 10 12 13 28 9 12 9 12 9 12 1 15 1 15 13 27 13 27 12 27 12 27 9 28 9 28 4 5 6 4 5 6 7 8 7 8 2 21 2 21 3 22 3 22 23 29 23 29 23 30 23 30 22 31 22 31 21 31 21 -179.9393 58.1989 -58.0859 0.2008 -121.661 122.0542 0.0599 -179.9421 179.9136 -0.0884 179.9606 -0.1346 0.1206 179.6954 -0.1888 179.9068 122.1154 -57.7889 -122.4804 57.6153 -179.7029 0.137 0.1988 -179.9613 179.7218 0.2101 -0.1194 -179.6311 0.1029 179.6118 177.8777 -2.6134 -0.1052 -179.663 -177.851 2.5913 39.1742 159.9755 -80.0533 -143.1033 -22.302 97.6692 -88.6652 91.3368 88.5142 -91.4839 -3.5566 176.6834 179.1638 -0.5962 3.562 -176.6844 -179.1584 0.5951 -179.5889 0.4272 0.1732 -179.8107 179.5846 -0.4281 -0.1711 179.8162 0.2757 -179.8261 -179.7406 0.1576 -0.2767 179.8251 179.7361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 578 A 578 943 601 96 96 2262.9011688995 31 31 31 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 -0.0350401689 0.000000 7.232117 0.000000 7.237344 5.456231 0.000000 5.333907 9.491710 9.892655 0.000000 6.317242 8.833853 9.072096 2.179523 0.000000 5.682654 9.753071 8.992391 2.172202 2.174437 0.000000 5.359460 3.560604 3.558604 9.177298 8.936282 9.035562 0.000000 4.518854 3.555542 3.557966 7.211161 6.737744 6.992940 2.270484 0.000000 3.985854 5.378794 5.384677 4.693090 4.096680 4.450153 4.852617 2.656815 0.000000 3.080075 4.548758 4.552453 6.417933 6.365187 6.352377 2.787343 1.444511 2.437975 0.000000 2.742771 5.429358 5.432543 4.937745 4.905152 4.886695 4.262951 2.432881 1.334036 1.508018 0.000000 1.748869 6.621733 6.623849 4.170474 4.734643 4.354188 5.289204 3.752993 2.381836 2.538700 1.405305 0.000000 4.000642 7.529646 7.532775 2.364206 2.367356 2.364071 6.975230 4.935390 2.387628 4.251160 2.743472 2.383198 0.000000 6.834981 2.731481 2.731434 9.405788 8.609512 9.070668 2.392185 2.409444 4.740660 3.775138 4.818468 6.161321 7.123852 0.000000 2.714451 7.595107 7.596440 2.821789 3.630464 3.128170 6.589982 4.844319 2.779710 3.805114 2.415437 1.384410 1.393908 7.207844 0.000000 5.413395 3.058456 3.058484 8.548753 8.071241 8.324855 1.218389 1.352518 4.003763 2.435318 3.712047 4.945076 6.284000 1.514536 6.124383 0.000000 4.466444 6.482290 6.486649 3.576818 2.771131 3.286098 6.184899 3.987125 1.334456 3.676901 2.309293 2.717901 1.389965 5.975518 2.397073 5.329212 0.000000 5.220973 8.832218 8.804611 1.352081 1.348629 1.355188 8.465439 6.381658 3.759949 5.753697 4.246459 3.767230 1.503874 8.482526 2.509105 7.734046 2.521450 0.000000 7.628694 1.757112 4.015691 9.879465 8.999272 9.751293 3.277216 3.290019 5.367576 4.621041 5.562366 6.903291 7.713448 1.397403 7.885140 2.537645 6.521833 9.017995 0.000000 7.630881 4.015754 1.757050 10.050310 9.102544 9.425681 3.276259 3.291205 5.370210 4.622660 5.563764 6.904211 7.714834 1.397415 7.885740 2.537682 6.523785 9.006214 2.389689 0.000000 8.974960 2.714138 4.534415 10.899565 9.816814 10.683614 4.536108 4.553237 6.428853 5.938963 6.788479 8.160232 8.756753 2.436937 9.063911 3.825498 7.484936 9.975803 1.391263 2.777515 0.000000 8.976832 4.534421 2.714129 11.056476 9.912675 10.383658 4.535400 4.554084 6.431057 5.940223 6.789621 8.161005 8.757968 2.436914 9.064423 3.825505 7.486635 9.965007 2.777459 1.391265 2.418231 0.000000 9.570830 4.009451 4.009445 11.446620 10.243869 10.972328 5.039005 5.059940 6.893420 6.490926 7.318483 8.714572 9.229620 2.804746 9.593355 4.318140 7.918336 10.412059 2.398862 2.398898 1.391621 1.391625 0.000000 2.949871 4.332386 5.322673 6.703507 6.863533 6.958263 2.787372 2.096516 3.164746 1.096403 2.142521 2.824261 4.742566 4.145335 4.131298 2.742104 4.315705 6.229551 4.776311 5.196240 6.153894 6.489071 6.885966 0.000000 2.950483 5.318926 4.336906 6.885289 6.961622 6.621468 2.785180 2.096354 3.166743 1.096338 2.142449 2.823077 4.742890 4.145336 4.130147 2.741206 4.316886 6.216058 5.194786 4.778389 6.488266 6.155894 6.886646 1.745116 0.000000 5.002985 3.670553 3.676415 6.860349 6.113122 6.551763 3.174371 1.011510 2.184087 2.109663 2.500467 3.905460 4.570619 2.558506 4.767148 2.070757 3.427550 5.925904 3.284345 3.287271 4.385594 4.387787 4.836490 2.843287 2.845029 0.000000 2.861787 8.542918 8.547632 2.587457 4.000748 3.182150 7.435183 5.831233 3.862003 4.684525 3.402235 2.148423 2.162872 8.220088 1.082329 7.071237 3.389282 2.731542 8.904560 8.906576 10.108419 10.110201 10.654305 4.892283 4.892948 5.820533 0.000000 5.549173 6.702924 6.713138 3.916208 2.470534 3.451492 6.786786 4.523158 2.063354 4.501184 3.270547 3.801038 2.156416 6.202559 3.388697 5.806303 1.083639 2.747422 6.641067 6.645645 7.439765 7.443875 7.806213 5.174293 5.178072 3.769786 4.302081 0.000000 9.653264 2.835831 5.616276 11.386480 10.277015 11.312315 5.337644 5.353395 7.087309 6.687004 7.482480 8.827863 9.345907 3.409763 9.689622 4.681794 8.080121 10.519068 2.145140 3.859337 1.081911 3.403845 2.159590 6.790432 7.323608 5.157333 10.724125 7.984126 0.000000 9.656364 5.616283 2.835837 11.652783 10.439575 10.803352 5.336598 5.354675 7.090843 6.688997 7.484312 8.829124 9.347905 3.409741 9.690455 4.681816 8.082889 10.500790 3.859282 2.145126 3.403840 1.081912 2.159585 7.325142 6.793389 5.160636 10.727098 7.990905 4.307120 0.000000 10.638015 4.859691 4.859688 12.318169 11.005318 11.806334 6.098597 6.121538 7.838228 7.558151 8.337690 9.739336 10.136408 3.888225 10.571895 5.401437 8.796705 11.258995 3.381724 3.381753 2.145570 2.145577 1.083484 7.957033 7.957848 5.841993 11.641079 8.595108 2.487375 2.487370 0.000000 C14H8Cl3F3N2O 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 0 375.5168095999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;7;24;25;26;27;28;29;30;31/rA:31nCl0Cl0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6981,3.1882,-.0504;-3.2348,.1188,2.7215;-3.2113,-.0151,-2.7331;5.9956,-.9232,.7702;4.8208,-2.7373,.4883;5.5117,-1.6049,-1.2347;-2.5777,2.2448,-.0582;-1.0088,.6042,-.0083;1.3739,-.5703,.035;.1123,1.515,-.0243;1.4189,.7625,-.0001;2.6498,1.4404,-.0121;3.7595,-.6679,.0462;-3.335,-.0237,-.0045;3.834,.7236,.0099;-2.2808,1.0635,-.0266;2.5082,-1.2729,.0565;5.0203,-1.4873,.0228;-3.8652,-.4937,1.2;-3.8549,-.5523,-1.1889;-4.8817,-1.443,1.2332;-4.8714,-1.5023,-1.1842;-5.3819,-1.9408,.0338;.0633,2.1979,.8321;.0718,2.1564,-.9125;-.8023,-.3856,.0193;4.7883,1.2343,.007;2.4133,-2.3519,.09;-5.2701,-1.7816,2.1846;-5.2516,-1.8872,-2.1212;-6.1755,-2.6783,.0485; 0.3231906 0.0856194 0.0818366 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= 578 RedAO= T EigKep= 1.06D-06 NBF= 578 NBsUse= 575 1.00D-06 EigRej= 9.23D-07 NBFU= 575 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= 580 580 580 580 580 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -2403.57614845935 -2403.57614846 1 2.396623398435e+03 -1.020423106967e+04 3.141165394050e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245989759 LenY= 4245627957 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9610 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 730000000 NMat= 93 IRICut= 232 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.88% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.79D-14 1.04D-09 XBig12= 2.39D+02 6.74D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.79D-14 1.04D-09 XBig12= 6.69D+01 1.76D+00. 93 vectors produced by pass 2 Test12= 4.79D-14 1.04D-09 XBig12= 6.04D-01 7.73D-02. 93 vectors produced by pass 3 Test12= 4.79D-14 1.04D-09 XBig12= 3.34D-03 4.62D-03. 93 vectors produced by pass 4 Test12= 4.79D-14 1.04D-09 XBig12= 1.54D-05 3.26D-04. 93 vectors produced by pass 5 Test12= 4.79D-14 1.04D-09 XBig12= 3.46D-08 1.33D-05. 67 vectors produced by pass 6 Test12= 4.79D-14 1.04D-09 XBig12= 5.39D-11 7.18D-07. 6 vectors produced by pass 7 Test12= 4.79D-14 1.04D-09 XBig12= 7.95D-14 3.26D-08. 2 vectors produced by pass 8 Test12= 4.79D-14 1.04D-09 XBig12= 1.33D-16 1.50D-09. 1 vectors produced by pass 9 Test12= 4.79D-14 1.04D-09 XBig12= 3.34D-17 1.13D-09. 1 vectors produced by pass 10 Test12= 4.79D-14 1.04D-09 XBig12= 7.03D-17 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 635 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.187 20.262 214.832 -0.570 -0.264 191.144 335.315 30.715 357.330 -0.731 -1.120 307.430 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67325.500S 2023-01-24T18:43:55.000 -101.58982 -101.56710 -101.56705 -24.73898 -24.73719 -24.73356 -19.10439 -14.36124 -14.35479 -10.45862 -10.29313 -10.28297 -10.27189 -10.26335 -10.26333 -10.25815 -10.24581 -10.24512 -10.23937 -10.22204 -10.20899 -10.20663 -10.20656 -9.50434 -9.48174 -9.48169 -7.26910 -7.25914 -7.25866 -7.24644 -7.24639 -7.23652 -7.23647 -7.23613 -7.23607 -1.34352 -1.25755 -1.25230 -1.05922 -1.00706 -0.94743 -0.92532 -0.91634 -0.88864 -0.86868 -0.84310 -0.81113 -0.78948 -0.76657 -0.75333 -0.72407 -0.68654 -0.67141 -0.64868 -0.62509 -0.62434 -0.62144 -0.60733 -0.60458 -0.57268 -0.55240 -0.53548 -0.51715 -0.50724 -0.49945 -0.49768 -0.49635 -0.49023 -0.48384 -0.47231 -0.46457 -0.46078 -0.45541 -0.45470 -0.44445 -0.44014 -0.43900 -0.43101 -0.42546 -0.41601 -0.40623 -0.40190 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0.35527 0.36487 0.37475 0.38070 0.38496 0.39168 0.39890 0.39963 0.40890 0.41563 0.42427 0.43004 0.43241 0.44507 0.44564 0.45251 0.45616 0.45945 0.46592 0.46955 0.47037 0.47932 0.48345 0.49068 0.49436 0.49930 0.50599 0.50840 0.51620 0.51879 0.52957 0.53220 0.54458 0.54661 0.55142 0.55849 0.56855 0.57623 0.57768 0.58306 0.58558 0.59273 0.59801 0.60244 0.61370 0.61440 0.61821 0.62831 0.63425 0.65016 0.65459 0.65614 0.65927 0.66419 0.66868 0.67222 0.68144 0.69419 0.69719 0.70277 0.70754 0.72243 0.72540 0.73344 0.74724 0.75604 0.77489 0.77925 0.79282 0.80720 0.81378 0.81762 0.81841 0.82435 0.83866 0.84005 0.84166 0.84449 0.84919 0.85469 0.85694 0.86121 0.87180 0.88196 0.88498 0.88915 0.89449 0.90265 0.90651 0.91049 0.91901 0.92354 0.93075 0.93544 0.95060 0.95649 0.96699 0.97367 0.97628 0.98370 1.00148 1.00416 1.01920 1.02529 1.03393 1.03713 1.04578 1.05004 1.05621 1.07362 1.07690 1.08297 1.10224 1.11631 1.15669 1.16865 1.18340 1.19178 1.19879 1.21916 1.22936 1.23316 1.26151 1.26508 1.26781 1.27202 1.28395 1.29692 1.30788 1.31733 1.32137 1.32994 1.33190 1.35394 1.37218 1.38211 1.38605 1.39197 1.40443 1.40852 1.41864 1.43060 1.43919 1.45217 1.46240 1.46532 1.47179 1.47868 1.48469 1.49704 1.50568 1.52420 1.52601 1.53613 1.54889 1.55975 1.56487 1.57207 1.58713 1.59727 1.60246 1.60425 1.61063 1.63065 1.64557 1.65043 1.67321 1.68433 1.68659 1.70562 1.72141 1.73857 1.74456 1.75278 1.76449 1.78441 1.80490 1.81073 1.83266 1.84578 1.86396 1.87353 1.88606 1.88769 1.89722 1.90161 1.91411 1.92066 1.92614 1.95095 1.95129 1.95434 1.96605 1.98612 1.99383 1.99797 2.01658 2.02477 2.04727 2.05754 2.07214 2.09213 2.09791 2.11566 2.14560 2.16071 2.16175 2.18498 2.21467 2.23196 2.25185 2.27216 2.27249 2.28169 2.29362 2.30033 2.31347 2.31405 2.33610 2.35310 2.36122 2.39741 2.40536 2.45522 2.45644 2.47116 2.48152 2.48959 2.52205 2.53070 2.54396 2.55766 2.56146 2.57274 2.57668 2.58325 2.60141 2.63963 2.64150 2.67780 2.69119 2.69916 2.70567 2.72224 2.72511 2.73064 2.74766 2.75180 2.76560 2.77084 2.78307 2.78944 2.79315 2.83223 2.83560 2.85156 2.85784 2.87836 2.89201 2.89291 2.89870 2.94257 2.94740 2.97291 2.97880 2.99622 3.02135 3.03196 3.05013 3.07206 3.12716 3.14366 3.17664 3.20053 3.21632 3.22539 3.23889 3.27860 3.34322 3.34420 3.37025 3.37454 3.44461 3.45378 3.49550 3.53142 3.61859 3.64516 3.67965 3.69367 3.70216 3.70605 3.72021 3.72773 3.73327 3.74531 3.75570 3.76044 3.76281 3.79449 3.89561 3.90548 3.90730 3.91353 3.92888 3.95289 3.96438 3.99703 4.01894 4.08451 4.09525 4.15129 4.15403 4.18444 4.24221 4.40199 4.46205 4.68065 4.81525 4.87358 4.88892 4.91350 4.99383 5.13860 5.23442 5.27928 5.79401 6.29217 6.31979 6.33960 6.35014 6.36648 6.39056 6.44484 6.70795 6.73063 9.78138 9.79941 9.82391 23.45117 23.47162 23.59321 23.85023 23.86115 23.86594 23.87546 23.93049 23.94703 24.00830 24.03859 24.06387 24.07321 24.14554 25.82537 25.86295 25.91191 26.16336 26.22682 26.23593 26.60115 26.65121 26.74366 35.61021 35.64236 50.03804 66.72768 66.74319 66.79731 215.77724 215.79451 215.82580 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 Cl Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H 0.509649 0.507936 0.509658 -0.093092 -0.125594 -0.063326 -0.236901 -0.031184 0.057284 -0.923374 -0.811332 0.053922 -0.612888 0.269685 0.901657 -1.807995 -0.367533 0.780330 -0.029409 -0.046859 0.137677 0.144184 -0.261937 0.214022 0.213232 0.344516 0.168595 0.154441 0.151122 0.151003 0.142513 -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 Cl Cl Cl F F F O N N C C C C C C C C C C C C C C 0.509649 0.507936 0.509658 -0.093092 -0.125594 -0.063326 -0.236901 0.313332 0.057284 -0.496121 -0.811332 0.053922 -0.612888 0.269685 1.070252 -1.807995 -0.213092 0.780330 -0.029409 -0.046859 0.288799 0.295186 -0.119424 -0.00000 2.10522536e-01 -1.10409761e+00 6.35083844e-02 2.53186519e+02 2.02624375e+01 2.14832296e+02 -5.69556904e-01 -2.63536762e-01 1.91144153e+02 -0.0021 0.0004 0.0014 1.1029 1.6797 2.8191 6.8464 10.5388 24.4154 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8440 10.5308 24.4150 32.8344 35.8290 67.0266 83.1989 111.7132 113.0454 144.8272 152.9066 183.3111 197.1991 210.7465 213.0014 234.3998 245.6572 296.8577 324.4557 368.4463 381.0729 392.1128 392.9955 436.8875 446.8016 458.5026 463.9874 507.4645 516.0231 527.0440 547.2267 576.6702 595.7655 638.8213 643.8172 696.3710 720.3879 730.1981 739.8256 754.5346 764.3799 783.2170 798.1523 875.3653 907.5965 924.0478 931.2109 954.5661 987.3638 1000.4440 1068.1851 1077.3020 1098.4105 1104.0048 1114.6584 1116.4729 1147.5567 1182.4102 1187.0123 1223.2740 1235.3058 1258.1650 1263.5058 1277.3017 1299.3984 1305.3768 1324.7766 1387.2110 1423.6788 1459.4420 1461.1788 1477.9279 1503.2670 1528.8900 1589.9257 1595.5131 1619.6498 1638.0558 1742.2041 3020.2639 3037.3513 3180.7257 3188.0628 3203.5701 3206.4392 3208.4979 3584.2947 16.8182 18.2116 13.6735 7.2544 8.6396 12.9739 8.6954 16.6091 5.0043 14.9183 5.8831 13.4703 4.6486 14.3662 4.4504 9.3885 5.9461 13.9912 12.0738 8.7041 4.3752 6.0388 7.0044 10.3012 7.0911 9.2606 5.5073 6.8551 7.5338 4.9493 1.2361 6.1374 5.1870 6.8346 8.8534 8.0924 10.3114 3.0182 4.5859 6.8345 6.7848 1.4261 8.8382 9.4106 1.3567 5.0178 1.5739 1.3891 1.3042 1.9033 6.4217 4.4327 4.3040 3.6149 6.1813 6.1297 9.3886 1.4402 2.3029 1.5584 1.8885 2.0810 1.0740 3.0299 5.5879 7.6691 2.6222 1.8194 2.9113 2.1422 2.9134 1.5710 1.9066 2.4195 7.7191 6.2137 6.7897 5.8999 10.9110 1.0588 1.1022 1.0883 1.0923 1.0922 1.0932 1.0966 1.0786 0.0005 0.0012 0.0048 0.0046 0.0065 0.0343 0.0355 0.1221 0.0377 0.1844 0.0810 0.2667 0.1065 0.3759 0.1190 0.3039 0.2114 0.7264 0.7489 0.6962 0.3743 0.5470 0.6374 1.1584 0.8340 1.1470 0.6986 1.0401 1.1820 0.8100 0.2181 1.2025 1.0847 1.6433 2.1621 2.3121 3.1528 0.9481 1.4789 2.2925 2.3356 0.5154 3.3173 4.2486 0.6584 2.5243 0.8041 0.7457 0.7491 1.1224 4.3171 3.0310 3.0595 2.5959 4.5249 4.5018 7.2845 1.1863 1.9118 1.3740 1.6979 1.9409 1.0102 2.9125 5.5588 7.6996 2.7115 2.0628 3.4767 2.6883 3.6649 2.0218 2.5385 3.3322 11.4966 9.3197 10.4940 9.3273 19.5125 5.6903 5.9908 6.4873 6.5408 6.6044 6.6222 6.6510 8.1639 0.0175 0.0361 0.4419 1.2778 3.4442 0.7962 0.5305 1.4063 0.2838 0.9112 0.7856 0.2030 0.1054 0.9966 3.4082 7.9322 1.8079 0.6538 4.9553 13.7309 5.3055 0.1976 3.7111 5.3886 17.9241 8.9766 1.3016 0.8832 0.2715 0.5501 28.9900 3.1487 6.6565 1.6322 8.3101 3.5855 27.6148 9.5253 6.7422 31.4291 6.3732 45.1148 58.5095 39.7037 0.0010 27.6547 24.0506 0.9862 0.4277 3.6005 126.6091 8.7294 13.8340 125.4986 157.8856 106.3607 163.6999 11.8653 5.0494 20.6752 4.4259 24.5147 0.1394 49.0797 148.9219 4.3402 346.2490 28.9825 47.9038 74.7644 11.0628 38.7101 67.2320 517.7240 4.3897 45.8867 51.3700 48.2373 320.0055 24.5306 3.0765 3.9684 2.8153 0.3183 1.3280 2.1062 125.5568 0.00 0.00 0.10 -0.33 0.21 0.04 0.33 -0.21 0.05 0.04 -0.02 -0.20 0.02 -0.01 -0.17 -0.07 0.02 -0.19 0.00 0.00 0.04 -0.00 0.00 0.17 0.00 0.00 0.05 -0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 0.05 0.00 -0.00 -0.07 0.00 0.00 0.04 0.00 -0.00 -0.03 0.00 0.00 0.08 0.00 -0.00 -0.02 -0.00 -0.00 -0.16 -0.15 0.09 0.01 0.15 -0.09 0.02 -0.15 0.09 -0.04 0.15 -0.10 -0.04 0.00 -0.00 -0.06 0.04 -0.03 0.19 -0.04 0.03 0.19 -0.00 0.00 0.15 0.00 -0.00 -0.06 0.00 -0.00 -0.05 -0.26 0.17 -0.06 0.26 -0.17 -0.05 0.00 -0.00 -0.10 -0.00 0.02 0.04 0.00 -0.09 -0.01 0.01 0.08 -0.02 0.19 0.23 -0.46 0.08 0.16 0.48 -0.34 -0.46 -0.09 -0.00 0.00 0.03 0.00 0.01 0.03 0.01 0.01 0.05 -0.00 0.01 0.05 0.00 0.02 0.04 -0.00 0.02 0.03 0.01 0.02 0.03 0.01 -0.00 -0.02 0.00 0.02 0.02 0.00 0.00 0.02 0.01 0.02 0.04 -0.01 -0.00 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oldchk=/home/apulgar/almacen/pesticidas/B/fluopicolide/gaussian/gas/CONF34/opt- #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 fluopicolide CONF34 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 35 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 601 A 578 A 578 943 601 96 96 2262.9011688995 31 31 31 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 -0.0350401689 0.000000 7.232117 0.000000 7.237344 5.456231 0.000000 5.333907 9.491710 9.892655 0.000000 6.317242 8.833853 9.072096 2.179523 0.000000 5.682654 9.753071 8.992391 2.172202 2.174437 0.000000 5.359460 3.560604 3.558604 9.177298 8.936282 9.035562 0.000000 4.518854 3.555542 3.557966 7.211161 6.737744 6.992940 2.270484 0.000000 3.985854 5.378794 5.384677 4.693090 4.096680 4.450153 4.852617 2.656815 0.000000 3.080075 4.548758 4.552453 6.417933 6.365187 6.352377 2.787343 1.444511 2.437975 0.000000 2.742771 5.429358 5.432543 4.937745 4.905152 4.886695 4.262951 2.432881 1.334036 1.508018 0.000000 1.748869 6.621733 6.623849 4.170474 4.734643 4.354188 5.289204 3.752993 2.381836 2.538700 1.405305 0.000000 4.000642 7.529646 7.532775 2.364206 2.367356 2.364071 6.975230 4.935390 2.387628 4.251160 2.743472 2.383198 0.000000 6.834981 2.731481 2.731434 9.405788 8.609512 9.070668 2.392185 2.409444 4.740660 3.775138 4.818468 6.161321 7.123852 0.000000 2.714451 7.595107 7.596440 2.821789 3.630464 3.128170 6.589982 4.844319 2.779710 3.805114 2.415437 1.384410 1.393908 7.207844 0.000000 5.413395 3.058456 3.058484 8.548753 8.071241 8.324855 1.218389 1.352518 4.003763 2.435318 3.712047 4.945076 6.284000 1.514536 6.124383 0.000000 4.466444 6.482290 6.486649 3.576818 2.771131 3.286098 6.184899 3.987125 1.334456 3.676901 2.309293 2.717901 1.389965 5.975518 2.397073 5.329212 0.000000 5.220973 8.832218 8.804611 1.352081 1.348629 1.355188 8.465439 6.381658 3.759949 5.753697 4.246459 3.767230 1.503874 8.482526 2.509105 7.734046 2.521450 0.000000 7.628694 1.757112 4.015691 9.879465 8.999272 9.751293 3.277216 3.290019 5.367576 4.621041 5.562366 6.903291 7.713448 1.397403 7.885140 2.537645 6.521833 9.017995 0.000000 7.630881 4.015754 1.757050 10.050310 9.102544 9.425681 3.276259 3.291205 5.370210 4.622660 5.563764 6.904211 7.714834 1.397415 7.885740 2.537682 6.523785 9.006214 2.389689 0.000000 8.974960 2.714138 4.534415 10.899565 9.816814 10.683614 4.536108 4.553237 6.428853 5.938963 6.788479 8.160232 8.756753 2.436937 9.063911 3.825498 7.484936 9.975803 1.391263 2.777515 0.000000 8.976832 4.534421 2.714129 11.056476 9.912675 10.383658 4.535400 4.554084 6.431057 5.940223 6.789621 8.161005 8.757968 2.436914 9.064423 3.825505 7.486635 9.965007 2.777459 1.391265 2.418231 0.000000 9.570830 4.009451 4.009445 11.446620 10.243869 10.972328 5.039005 5.059940 6.893420 6.490926 7.318483 8.714572 9.229620 2.804746 9.593355 4.318140 7.918336 10.412059 2.398862 2.398898 1.391621 1.391625 0.000000 2.949871 4.332386 5.322673 6.703507 6.863533 6.958263 2.787372 2.096516 3.164746 1.096403 2.142521 2.824261 4.742566 4.145335 4.131298 2.742104 4.315705 6.229551 4.776311 5.196240 6.153894 6.489071 6.885966 0.000000 2.950483 5.318926 4.336906 6.885289 6.961622 6.621468 2.785180 2.096354 3.166743 1.096338 2.142449 2.823077 4.742890 4.145336 4.130147 2.741206 4.316886 6.216058 5.194786 4.778389 6.488266 6.155894 6.886646 1.745116 0.000000 5.002985 3.670553 3.676415 6.860349 6.113122 6.551763 3.174371 1.011510 2.184087 2.109663 2.500467 3.905460 4.570619 2.558506 4.767148 2.070757 3.427550 5.925904 3.284345 3.287271 4.385594 4.387787 4.836490 2.843287 2.845029 0.000000 2.861787 8.542918 8.547632 2.587457 4.000748 3.182150 7.435183 5.831233 3.862003 4.684525 3.402235 2.148423 2.162872 8.220088 1.082329 7.071237 3.389282 2.731542 8.904560 8.906576 10.108419 10.110201 10.654305 4.892283 4.892948 5.820533 0.000000 5.549173 6.702924 6.713138 3.916208 2.470534 3.451492 6.786786 4.523158 2.063354 4.501184 3.270547 3.801038 2.156416 6.202559 3.388697 5.806303 1.083639 2.747422 6.641067 6.645645 7.439765 7.443875 7.806213 5.174293 5.178072 3.769786 4.302081 0.000000 9.653264 2.835831 5.616276 11.386480 10.277015 11.312315 5.337644 5.353395 7.087309 6.687004 7.482480 8.827863 9.345907 3.409763 9.689622 4.681794 8.080121 10.519068 2.145140 3.859337 1.081911 3.403845 2.159590 6.790432 7.323608 5.157333 10.724125 7.984126 0.000000 9.656364 5.616283 2.835837 11.652783 10.439575 10.803352 5.336598 5.354675 7.090843 6.688997 7.484312 8.829124 9.347905 3.409741 9.690455 4.681816 8.082889 10.500790 3.859282 2.145126 3.403840 1.081912 2.159585 7.325142 6.793389 5.160636 10.727098 7.990905 4.307120 0.000000 10.638015 4.859691 4.859688 12.318169 11.005318 11.806334 6.098597 6.121538 7.838228 7.558151 8.337690 9.739336 10.136408 3.888225 10.571895 5.401437 8.796705 11.258995 3.381724 3.381753 2.145570 2.145577 1.083484 7.957033 7.957848 5.841993 11.641079 8.595108 2.487375 2.487370 0.000000 C14H8Cl3F3N2O 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 0 375.5168095999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;7;24;25;26;27;28;29;30;31/rA:31nCl0Cl0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6981,3.1882,-.0504;-3.2348,.1188,2.7215;-3.2113,-.0151,-2.7331;5.9956,-.9232,.7702;4.8208,-2.7373,.4883;5.5117,-1.6049,-1.2347;-2.5777,2.2448,-.0582;-1.0088,.6042,-.0083;1.3739,-.5703,.035;.1123,1.515,-.0243;1.4189,.7625,-.0001;2.6498,1.4404,-.0121;3.7595,-.6679,.0462;-3.335,-.0237,-.0045;3.834,.7236,.0099;-2.2808,1.0635,-.0266;2.5082,-1.2729,.0565;5.0203,-1.4873,.0228;-3.8652,-.4937,1.2;-3.8549,-.5523,-1.1889;-4.8817,-1.443,1.2332;-4.8714,-1.5023,-1.1842;-5.3819,-1.9408,.0338;.0633,2.1979,.8321;.0718,2.1564,-.9125;-.8023,-.3856,.0193;4.7883,1.2343,.007;2.4133,-2.3519,.09;-5.2701,-1.7816,2.1846;-5.2516,-1.8872,-2.1212;-6.1755,-2.6783,.0485; 0.3231906 0.0856194 0.0818366 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= 578 RedAO= T EigKep= 1.06D-06 NBF= 578 NBsUse= 575 1.00D-06 EigRej= 9.23D-07 NBFU= 575 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= 580 580 580 580 580 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -2403.57614845946 -2403.57614846 1 2.396623397755e+03 -1.020423106901e+04 3.141165394060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245989759 LenY= 4245627957 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. PT508.100S 2023-01-24T18:44:17.000 -101.58982 -101.56710 -101.56705 -24.73898 -24.73719 -24.73356 -19.10439 -14.36124 -14.35479 -10.45862 -10.29313 -10.28297 -10.27189 -10.26335 -10.26333 -10.25815 -10.24581 -10.24512 -10.23937 -10.22204 -10.20899 -10.20663 -10.20656 -9.50434 -9.48174 -9.48169 -7.26910 -7.25914 -7.25866 -7.24644 -7.24639 -7.23652 -7.23647 -7.23613 -7.23607 -1.34352 -1.25755 -1.25230 -1.05922 -1.00706 -0.94743 -0.92532 -0.91634 -0.88864 -0.86868 -0.84310 -0.81113 -0.78948 -0.76657 -0.75333 -0.72407 -0.68654 -0.67141 -0.64868 -0.62509 -0.62434 -0.62144 -0.60733 -0.60458 -0.57268 -0.55240 -0.53548 -0.51715 -0.50724 -0.49945 -0.49768 -0.49635 -0.49023 -0.48384 -0.47231 -0.46457 -0.46078 -0.45541 -0.45470 -0.44445 -0.44014 -0.43900 -0.43101 -0.42546 -0.41601 -0.40623 -0.40190 -0.39117 -0.38543 -0.37734 -0.35591 -0.33763 -0.33474 -0.33310 -0.32610 -0.31297 -0.29730 -0.28964 -0.27641 -0.26730 -0.26586 -0.08325 -0.07273 -0.04631 -0.04487 -0.01649 -0.01495 -0.01033 -0.00076 -0.00014 0.01168 0.01492 0.01747 0.02160 0.02854 0.03207 0.03585 0.03911 0.04854 0.05030 0.05128 0.05698 0.05793 0.05931 0.06997 0.07179 0.07519 0.08312 0.08402 0.08685 0.09310 0.09687 0.09863 0.09968 0.10121 0.10282 0.10822 0.10928 0.11783 0.11825 0.12009 0.12146 0.12355 0.13466 0.13598 0.14306 0.14441 0.14936 0.15154 0.15358 0.15577 0.15970 0.16242 0.16407 0.16670 0.17032 0.17249 0.17341 0.17567 0.17625 0.18113 0.18635 0.19002 0.19186 0.19506 0.19699 0.19908 0.20165 0.20307 0.20651 0.21365 0.21625 0.22116 0.22365 0.22658 0.23013 0.23433 0.23698 0.23885 0.24171 0.24460 0.24760 0.25363 0.25808 0.25889 0.26014 0.26481 0.27013 0.27172 0.27446 0.27781 0.27950 0.28291 0.28474 0.28907 0.29237 0.30254 0.30556 0.30617 0.30750 0.31392 0.31774 0.32705 0.33018 0.33355 0.33798 0.34348 0.34678 0.35067 0.35527 0.36487 0.37475 0.38070 0.38496 0.39168 0.39890 0.39963 0.40890 0.41563 0.42427 0.43004 0.43241 0.44507 0.44564 0.45251 0.45616 0.45945 0.46592 0.46955 0.47037 0.47932 0.48345 0.49068 0.49436 0.49930 0.50599 0.50840 0.51620 0.51879 0.52957 0.53220 0.54458 0.54661 0.55142 0.55849 0.56855 0.57623 0.57768 0.58306 0.58558 0.59273 0.59801 0.60244 0.61370 0.61440 0.61821 0.62831 0.63425 0.65016 0.65459 0.65614 0.65927 0.66419 0.66868 0.67222 0.68144 0.69419 0.69719 0.70277 0.70754 0.72243 0.72540 0.73344 0.74724 0.75604 0.77489 0.77925 0.79282 0.80720 0.81378 0.81762 0.81841 0.82435 0.83866 0.84005 0.84166 0.84449 0.84919 0.85469 0.85694 0.86121 0.87180 0.88196 0.88498 0.88915 0.89449 0.90265 0.90651 0.91049 0.91901 0.92354 0.93075 0.93544 0.95060 0.95649 0.96699 0.97367 0.97628 0.98370 1.00148 1.00416 1.01920 1.02529 1.03393 1.03713 1.04578 1.05004 1.05621 1.07362 1.07690 1.08297 1.10224 1.11631 1.15669 1.16865 1.18340 1.19178 1.19879 1.21916 1.22936 1.23316 1.26151 1.26508 1.26781 1.27202 1.28395 1.29692 1.30788 1.31733 1.32137 1.32994 1.33190 1.35394 1.37218 1.38211 1.38605 1.39197 1.40443 1.40852 1.41864 1.43060 1.43919 1.45217 1.46240 1.46532 1.47179 1.47868 1.48469 1.49704 1.50568 1.52420 1.52601 1.53613 1.54889 1.55975 1.56487 1.57207 1.58713 1.59727 1.60246 1.60425 1.61063 1.63065 1.64557 1.65043 1.67321 1.68433 1.68659 1.70562 1.72141 1.73857 1.74456 1.75278 1.76449 1.78441 1.80490 1.81073 1.83266 1.84578 1.86396 1.87353 1.88606 1.88769 1.89722 1.90161 1.91411 1.92066 1.92614 1.95095 1.95129 1.95434 1.96605 1.98612 1.99383 1.99797 2.01658 2.02477 2.04727 2.05754 2.07214 2.09213 2.09791 2.11566 2.14560 2.16071 2.16175 2.18498 2.21467 2.23196 2.25185 2.27216 2.27249 2.28169 2.29362 2.30032 2.31347 2.31405 2.33610 2.35310 2.36122 2.39741 2.40536 2.45522 2.45644 2.47116 2.48152 2.48958 2.52205 2.53070 2.54396 2.55766 2.56146 2.57274 2.57668 2.58325 2.60141 2.63963 2.64150 2.67780 2.69119 2.69916 2.70567 2.72224 2.72511 2.73064 2.74766 2.75180 2.76560 2.77084 2.78307 2.78944 2.79315 2.83223 2.83560 2.85156 2.85784 2.87836 2.89201 2.89291 2.89870 2.94257 2.94740 2.97291 2.97880 2.99622 3.02135 3.03196 3.05013 3.07206 3.12716 3.14366 3.17664 3.20053 3.21632 3.22539 3.23889 3.27860 3.34322 3.34420 3.37025 3.37454 3.44461 3.45378 3.49550 3.53142 3.61859 3.64516 3.67965 3.69367 3.70216 3.70605 3.72021 3.72773 3.73327 3.74531 3.75570 3.76044 3.76281 3.79449 3.89561 3.90548 3.90730 3.91353 3.92888 3.95289 3.96438 3.99703 4.01894 4.08451 4.09525 4.15129 4.15403 4.18444 4.24221 4.40199 4.46205 4.68065 4.81525 4.87358 4.88892 4.91350 4.99383 5.13860 5.23442 5.27928 5.79401 6.29217 6.31979 6.33960 6.35014 6.36648 6.39056 6.44484 6.70795 6.73063 9.78138 9.79941 9.82391 23.45117 23.47162 23.59321 23.85023 23.86115 23.86594 23.87546 23.93049 23.94703 24.00830 24.03859 24.06387 24.07321 24.14554 25.82537 25.86295 25.91191 26.16336 26.22682 26.23593 26.60115 26.65121 26.74366 35.61021 35.64236 50.03804 66.72768 66.74319 66.79731 215.77724 215.79451 215.82580 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 Cl Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H 0.509649 0.507936 0.509658 -0.093092 -0.125594 -0.063326 -0.236901 -0.031184 0.057284 -0.923374 -0.811332 0.053922 -0.612888 0.269685 0.901658 -1.807995 -0.367533 0.780330 -0.029409 -0.046859 0.137677 0.144184 -0.261937 0.214022 0.213232 0.344516 0.168595 0.154441 0.151122 0.151003 0.142513 -0.00000 0.5351 -2.8063 0.1614 2.8615 -149.2503 -154.8939 -153.2100 25.0425 -0.1350 -0.0195 3.2012 -2.4425 -0.7586 25.0425 -0.1350 -0.0195 -46.4812 -32.8258 0.8999 28.2596 -55.0629 2.6248 22.9127 -3.7301 -0.1320 -1.3869 -11925.8468 -2219.4128 -1567.6000 530.1942 -10.7632 -40.5720 4.6080 5.4195 -1.8825 -2354.2697 -2291.8313 -625.7186 -6.9906 -2.5172 -22.9607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-317 APULGAR 2023-01-24T00:00:00.000 0 Wavefunction fluopicolide CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2403.5761485 RMSD=2.269e-09 Dipole=0.5666484,-0.9481887,0.2173277 Quadrupole=-10.1919863,11.4557162,-1.2637298,14.7097115,-2.6423352,3.0961129 PG=C01 [X(C14H8Cl3F3N2O1)] 0 1.3016958717 3.932228272 0.1240879605 0 -3.6270667175 -1.0404507226 1.9360689515 0 -2.3267605211 -1.2725204223 -3.3578711215 0 5.5619721295 1.3362012953 2.0112161079 0 5.1995832367 -0.787955451 1.6841792799 0 5.8160545877 0.4819639183 0.0302616484 0 -3.1534355718 1.1186290135 -0.8553376087 0 -1.1610549537 0.1697235895 -0.3213949885 0 1.4072071346 -0.0472460703 0.3232889699 0 -0.4611751811 1.4278114401 -0.2030924269 0 0.9853931757 1.2080192229 0.1619417799 0 1.866335706 2.2899091213 0.3302746564 0 3.6050985143 0.7376847353 0.8272001999 0 -3.0521766194 -1.2678296179 -0.7245303356 0 3.1896204096 2.0582742098 0.6647204114 0 -2.4739892625 0.1296648776 -0.6437366395 0 2.6802984286 -0.2839876234 0.6457239628 0 5.0444254334 0.437739763 1.1434406867 0 -3.6395811341 -1.8738423261 0.3892196048 0 -3.0701316308 -1.9754483354 -1.9294042435 0 -4.2348530847 -3.1289991958 0.3127679072 0 -3.6585844264 -3.2318311396 -2.0335444892 0 -4.2423512814 -3.8010545035 -0.9057944927 0 -0.9401172754 2.0631334966 0.5512817439 0 -0.5238223698 1.9905502556 -1.1418986188 0 -0.630284291 -0.6744319386 -0.1515821498 0 3.8763505941 2.8833426446 0.8029248668 0 2.9675515749 -1.3215190381 0.7693654313 0 -4.6827281016 -3.5660805451 1.1953207702 0 -3.6562781585 -3.7492809874 -2.9836888444 0 -4.7058222516 -4.7778295643 -0.9768125984 Gaussian 16 24-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H8Cl3F3N2O)] 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 0 375.5168095999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;7;24;25;26;27;28;29;30;31/rA:31nCl0Cl0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3017,3.9322,.1241;-3.6271,-1.0405,1.9361;-2.3268,-1.2725,-3.3579;5.562,1.3362,2.0112;5.1996,-.788,1.6842;5.8161,.482,.0303;-3.1534,1.1186,-.8553;-1.1611,.1697,-.3214;1.4072,-.0472,.3233;-.4612,1.4278,-.2031;.9854,1.208,.1619;1.8663,2.2899,.3303;3.6051,.7377,.8272;-3.0522,-1.2678,-.7245;3.1896,2.0583,.6647;-2.474,.1297,-.6437;2.6803,-.284,.6457;5.0444,.4377,1.1434;-3.6396,-1.8738,.3892;-3.0701,-1.9754,-1.9294;-4.2349,-3.129,.3128;-3.6586,-3.2318,-2.0335;-4.2424,-3.8011,-.9058;-.9401,2.0631,.5513;-.5238,1.9906,-1.1419;-.6303,-.6744,-.1516;3.8764,2.8833,.8029;2.9676,-1.3215,.7694;-4.6827,-3.5661,1.1953;-3.6563,-3.7493,-2.9837;-4.7058,-4.7778,-.9768; oldchk=/home/apulgar/almacen/pesticidas/B/fluopicolide/gaussian/gas/CONF34/opt- #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 fluopicolide CONF34 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 35 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 601 A 578 A 578 943 601 96 96 2262.9011688995 31 31 31 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 -0.0350401689 0.000000 7.232117 0.000000 7.237344 5.456231 0.000000 5.333907 9.491710 9.892655 0.000000 6.317242 8.833853 9.072096 2.179523 0.000000 5.682654 9.753071 8.992391 2.172202 2.174437 0.000000 5.359460 3.560604 3.558604 9.177298 8.936282 9.035562 0.000000 4.518854 3.555542 3.557966 7.211161 6.737744 6.992940 2.270484 0.000000 3.985854 5.378794 5.384677 4.693090 4.096680 4.450153 4.852617 2.656815 0.000000 3.080075 4.548758 4.552453 6.417933 6.365187 6.352377 2.787343 1.444511 2.437975 0.000000 2.742771 5.429358 5.432543 4.937745 4.905152 4.886695 4.262951 2.432881 1.334036 1.508018 0.000000 1.748869 6.621733 6.623849 4.170474 4.734643 4.354188 5.289204 3.752993 2.381836 2.538700 1.405305 0.000000 4.000642 7.529646 7.532775 2.364206 2.367356 2.364071 6.975230 4.935390 2.387628 4.251160 2.743472 2.383198 0.000000 6.834981 2.731481 2.731434 9.405788 8.609512 9.070668 2.392185 2.409444 4.740660 3.775138 4.818468 6.161321 7.123852 0.000000 2.714451 7.595107 7.596440 2.821789 3.630464 3.128170 6.589982 4.844319 2.779710 3.805114 2.415437 1.384410 1.393908 7.207844 0.000000 5.413395 3.058456 3.058484 8.548753 8.071241 8.324855 1.218389 1.352518 4.003763 2.435318 3.712047 4.945076 6.284000 1.514536 6.124383 0.000000 4.466444 6.482290 6.486649 3.576818 2.771131 3.286098 6.184899 3.987125 1.334456 3.676901 2.309293 2.717901 1.389965 5.975518 2.397073 5.329212 0.000000 5.220973 8.832218 8.804611 1.352081 1.348629 1.355188 8.465439 6.381658 3.759949 5.753697 4.246459 3.767230 1.503874 8.482526 2.509105 7.734046 2.521450 0.000000 7.628694 1.757112 4.015691 9.879465 8.999272 9.751293 3.277216 3.290019 5.367576 4.621041 5.562366 6.903291 7.713448 1.397403 7.885140 2.537645 6.521833 9.017995 0.000000 7.630881 4.015754 1.757050 10.050310 9.102544 9.425681 3.276259 3.291205 5.370210 4.622660 5.563764 6.904211 7.714834 1.397415 7.885740 2.537682 6.523785 9.006214 2.389689 0.000000 8.974960 2.714138 4.534415 10.899565 9.816814 10.683614 4.536108 4.553237 6.428853 5.938963 6.788479 8.160232 8.756753 2.436937 9.063911 3.825498 7.484936 9.975803 1.391263 2.777515 0.000000 8.976832 4.534421 2.714129 11.056476 9.912675 10.383658 4.535400 4.554084 6.431057 5.940223 6.789621 8.161005 8.757968 2.436914 9.064423 3.825505 7.486635 9.965007 2.777459 1.391265 2.418231 0.000000 9.570830 4.009451 4.009445 11.446620 10.243869 10.972328 5.039005 5.059940 6.893420 6.490926 7.318483 8.714572 9.229620 2.804746 9.593355 4.318140 7.918336 10.412059 2.398862 2.398898 1.391621 1.391625 0.000000 2.949871 4.332386 5.322673 6.703507 6.863533 6.958263 2.787372 2.096516 3.164746 1.096403 2.142521 2.824261 4.742566 4.145335 4.131298 2.742104 4.315705 6.229551 4.776311 5.196240 6.153894 6.489071 6.885966 0.000000 2.950483 5.318926 4.336906 6.885289 6.961622 6.621468 2.785180 2.096354 3.166743 1.096338 2.142449 2.823077 4.742890 4.145336 4.130147 2.741206 4.316886 6.216058 5.194786 4.778389 6.488266 6.155894 6.886646 1.745116 0.000000 5.002985 3.670553 3.676415 6.860349 6.113122 6.551763 3.174371 1.011510 2.184087 2.109663 2.500467 3.905460 4.570619 2.558506 4.767148 2.070757 3.427550 5.925904 3.284345 3.287271 4.385594 4.387787 4.836490 2.843287 2.845029 0.000000 2.861787 8.542918 8.547632 2.587457 4.000748 3.182150 7.435183 5.831233 3.862003 4.684525 3.402235 2.148423 2.162872 8.220088 1.082329 7.071237 3.389282 2.731542 8.904560 8.906576 10.108419 10.110201 10.654305 4.892283 4.892948 5.820533 0.000000 5.549173 6.702924 6.713138 3.916208 2.470534 3.451492 6.786786 4.523158 2.063354 4.501184 3.270547 3.801038 2.156416 6.202559 3.388697 5.806303 1.083639 2.747422 6.641067 6.645645 7.439765 7.443875 7.806213 5.174293 5.178072 3.769786 4.302081 0.000000 9.653264 2.835831 5.616276 11.386480 10.277015 11.312315 5.337644 5.353395 7.087309 6.687004 7.482480 8.827863 9.345907 3.409763 9.689622 4.681794 8.080121 10.519068 2.145140 3.859337 1.081911 3.403845 2.159590 6.790432 7.323608 5.157333 10.724125 7.984126 0.000000 9.656364 5.616283 2.835837 11.652783 10.439575 10.803352 5.336598 5.354675 7.090843 6.688997 7.484312 8.829124 9.347905 3.409741 9.690455 4.681816 8.082889 10.500790 3.859282 2.145126 3.403840 1.081912 2.159585 7.325142 6.793389 5.160636 10.727098 7.990905 4.307120 0.000000 10.638015 4.859691 4.859688 12.318169 11.005318 11.806334 6.098597 6.121538 7.838228 7.558151 8.337690 9.739336 10.136408 3.888225 10.571895 5.401437 8.796705 11.258995 3.381724 3.381753 2.145570 2.145577 1.083484 7.957033 7.957848 5.841993 11.641079 8.595108 2.487375 2.487370 0.000000 C14H8Cl3F3N2O 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 0 375.5168095999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;7;24;25;26;27;28;29;30;31/rA:31nCl0Cl0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6981,3.1882,-.0504;-3.2348,.1188,2.7215;-3.2113,-.0151,-2.7331;5.9956,-.9232,.7702;4.8208,-2.7373,.4883;5.5117,-1.6049,-1.2347;-2.5777,2.2448,-.0582;-1.0088,.6042,-.0083;1.3739,-.5703,.035;.1123,1.515,-.0243;1.4189,.7625,-.0001;2.6498,1.4404,-.0121;3.7595,-.6679,.0462;-3.335,-.0237,-.0045;3.834,.7236,.0099;-2.2808,1.0635,-.0266;2.5082,-1.2729,.0565;5.0203,-1.4873,.0228;-3.8652,-.4937,1.2;-3.8549,-.5523,-1.1889;-4.8817,-1.443,1.2332;-4.8714,-1.5023,-1.1842;-5.3819,-1.9408,.0338;.0633,2.1979,.8321;.0718,2.1564,-.9125;-.8023,-.3856,.0193;4.7883,1.2343,.007;2.4133,-2.3519,.09;-5.2701,-1.7816,2.1846;-5.2516,-1.8872,-2.1212;-6.1755,-2.6783,.0485; 0.3231906 0.0856194 0.0818366 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= 578 RedAO= T EigKep= 1.06D-06 NBF= 578 NBsUse= 575 1.00D-06 EigRej= 9.23D-07 NBFU= 575 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= 580 580 580 580 580 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -2403.57614845946 -2403.57614846 1 2.396623397755e+03 -1.020423106901e+04 3.141165394060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245989759 LenY= 4245627957 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 4.4876 276.28 0.0001 0.000 95 97 0.69453 -2403.41123285 2 Singlet-A 4.5356 273.36 0.0248 0.000 94 97 0.35336 96 97 0.60977 3 Singlet-A 4.6097 268.96 0.0488 0.000 94 97 0.60449 96 97 -0.35757 4 Singlet-A 4.7710 259.87 0.0000 0.000 91 98 -0.12729 95 98 0.68812 5 Singlet-A 4.8256 256.93 0.0003 0.000 94 98 0.32319 96 98 0.62521 6 Singlet-A 4.9035 252.85 0.0008 0.000 94 98 0.61623 96 98 -0.32980 7 Singlet-A 4.9616 249.89 0.0013 0.000 93 100 0.15994 95 100 0.44702 96 99 0.51965 8 Singlet-A 4.9993 248.00 0.0020 0.000 91 97 0.66961 93 97 0.18112 95 97 0.11548 9 Singlet-A 5.0986 243.18 0.0440 0.000 89 98 0.25845 92 97 0.65026 10 Singlet-A 5.1339 241.50 0.0001 0.000 91 97 -0.18962 93 97 0.67678 PT26304.300S 2023-01-24T19:02:35.000 -101.58982 -101.56710 -101.56705 -24.73898 -24.73719 -24.73356 -19.10439 -14.36124 -14.35479 -10.45862 -10.29313 -10.28297 -10.27189 -10.26335 -10.26333 -10.25815 -10.24581 -10.24512 -10.23937 -10.22204 -10.20899 -10.20663 -10.20656 -9.50434 -9.48174 -9.48169 -7.26910 -7.25914 -7.25866 -7.24644 -7.24639 -7.23652 -7.23647 -7.23613 -7.23607 -1.34352 -1.25755 -1.25230 -1.05922 -1.00706 -0.94743 -0.92532 -0.91634 -0.88864 -0.86868 -0.84310 -0.81113 -0.78948 -0.76657 -0.75333 -0.72407 -0.68654 -0.67141 -0.64868 -0.62509 -0.62434 -0.62144 -0.60733 -0.60458 -0.57268 -0.55240 -0.53548 -0.51715 -0.50724 -0.49945 -0.49768 -0.49635 -0.49023 -0.48384 -0.47231 -0.46457 -0.46078 -0.45541 -0.45470 -0.44445 -0.44014 -0.43900 -0.43101 -0.42546 -0.41601 -0.40623 -0.40190 -0.39117 -0.38543 -0.37734 -0.35591 -0.33763 -0.33474 -0.33310 -0.32610 -0.31297 -0.29730 -0.28964 -0.27641 -0.26730 -0.26586 -0.08325 -0.07273 -0.04631 -0.04487 -0.01649 -0.01495 -0.01033 -0.00076 -0.00014 0.01168 0.01492 0.01747 0.02160 0.02854 0.03207 0.03585 0.03911 0.04854 0.05030 0.05128 0.05698 0.05793 0.05931 0.06997 0.07179 0.07519 0.08312 0.08402 0.08685 0.09310 0.09687 0.09863 0.09968 0.10121 0.10282 0.10822 0.10928 0.11783 0.11825 0.12009 0.12146 0.12355 0.13466 0.13598 0.14306 0.14441 0.14936 0.15154 0.15358 0.15577 0.15970 0.16242 0.16407 0.16670 0.17032 0.17249 0.17341 0.17567 0.17625 0.18113 0.18635 0.19002 0.19186 0.19506 0.19699 0.19908 0.20165 0.20307 0.20651 0.21365 0.21625 0.22116 0.22365 0.22658 0.23013 0.23433 0.23698 0.23885 0.24171 0.24460 0.24760 0.25363 0.25808 0.25889 0.26014 0.26481 0.27013 0.27172 0.27446 0.27781 0.27950 0.28291 0.28474 0.28907 0.29237 0.30254 0.30556 0.30617 0.30750 0.31392 0.31774 0.32705 0.33018 0.33355 0.33798 0.34348 0.34678 0.35067 0.35527 0.36487 0.37475 0.38070 0.38496 0.39168 0.39890 0.39963 0.40890 0.41563 0.42427 0.43004 0.43241 0.44507 0.44564 0.45251 0.45616 0.45945 0.46592 0.46955 0.47037 0.47932 0.48345 0.49068 0.49436 0.49930 0.50599 0.50840 0.51620 0.51879 0.52957 0.53220 0.54458 0.54661 0.55142 0.55849 0.56855 0.57623 0.57768 0.58306 0.58558 0.59273 0.59801 0.60244 0.61370 0.61440 0.61821 0.62831 0.63425 0.65016 0.65459 0.65614 0.65927 0.66419 0.66868 0.67222 0.68144 0.69419 0.69719 0.70277 0.70754 0.72243 0.72540 0.73344 0.74724 0.75604 0.77489 0.77925 0.79282 0.80720 0.81378 0.81762 0.81841 0.82435 0.83866 0.84005 0.84166 0.84449 0.84919 0.85469 0.85694 0.86121 0.87180 0.88196 0.88498 0.88915 0.89449 0.90265 0.90651 0.91049 0.91901 0.92354 0.93075 0.93544 0.95060 0.95649 0.96699 0.97367 0.97628 0.98370 1.00148 1.00416 1.01920 1.02529 1.03393 1.03713 1.04578 1.05004 1.05621 1.07362 1.07690 1.08297 1.10224 1.11631 1.15669 1.16865 1.18340 1.19178 1.19879 1.21916 1.22936 1.23316 1.26151 1.26508 1.26781 1.27202 1.28395 1.29692 1.30788 1.31733 1.32137 1.32994 1.33190 1.35394 1.37218 1.38211 1.38605 1.39197 1.40443 1.40852 1.41864 1.43060 1.43919 1.45217 1.46240 1.46532 1.47179 1.47868 1.48469 1.49704 1.50568 1.52420 1.52601 1.53613 1.54889 1.55975 1.56487 1.57207 1.58713 1.59727 1.60246 1.60425 1.61063 1.63065 1.64557 1.65043 1.67321 1.68433 1.68659 1.70562 1.72141 1.73857 1.74456 1.75278 1.76449 1.78441 1.80490 1.81073 1.83266 1.84578 1.86396 1.87353 1.88606 1.88769 1.89722 1.90161 1.91411 1.92066 1.92614 1.95095 1.95129 1.95434 1.96605 1.98612 1.99383 1.99797 2.01658 2.02477 2.04727 2.05754 2.07214 2.09213 2.09791 2.11566 2.14560 2.16071 2.16175 2.18498 2.21467 2.23196 2.25185 2.27216 2.27249 2.28169 2.29362 2.30032 2.31347 2.31405 2.33610 2.35310 2.36122 2.39741 2.40536 2.45522 2.45644 2.47116 2.48152 2.48958 2.52205 2.53070 2.54396 2.55766 2.56146 2.57274 2.57668 2.58325 2.60141 2.63963 2.64150 2.67780 2.69119 2.69916 2.70567 2.72224 2.72511 2.73064 2.74766 2.75180 2.76560 2.77084 2.78307 2.78944 2.79315 2.83223 2.83560 2.85156 2.85784 2.87836 2.89201 2.89291 2.89870 2.94257 2.94740 2.97291 2.97880 2.99622 3.02135 3.03196 3.05013 3.07206 3.12716 3.14366 3.17664 3.20053 3.21632 3.22539 3.23889 3.27860 3.34322 3.34420 3.37025 3.37454 3.44461 3.45378 3.49550 3.53142 3.61859 3.64516 3.67965 3.69367 3.70216 3.70605 3.72021 3.72773 3.73327 3.74531 3.75570 3.76044 3.76281 3.79449 3.89561 3.90548 3.90730 3.91353 3.92888 3.95289 3.96438 3.99703 4.01894 4.08451 4.09525 4.15129 4.15403 4.18444 4.24221 4.40199 4.46205 4.68065 4.81525 4.87358 4.88892 4.91350 4.99383 5.13860 5.23442 5.27928 5.79401 6.29217 6.31979 6.33960 6.35014 6.36648 6.39056 6.44484 6.70795 6.73063 9.78138 9.79941 9.82391 23.45117 23.47162 23.59321 23.85023 23.86115 23.86594 23.87546 23.93049 23.94703 24.00830 24.03859 24.06387 24.07321 24.14554 25.82537 25.86295 25.91191 26.16336 26.22682 26.23593 26.60115 26.65121 26.74366 35.61021 35.64236 50.03804 66.72768 66.74319 66.79731 215.77724 215.79451 215.82580 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 Cl Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H 0.509649 0.507936 0.509658 -0.093092 -0.125594 -0.063326 -0.236901 -0.031184 0.057284 -0.923374 -0.811332 0.053922 -0.612888 0.269685 0.901658 -1.807995 -0.367533 0.780330 -0.029409 -0.046859 0.137677 0.144184 -0.261937 0.214022 0.213232 0.344516 0.168595 0.154441 0.151122 0.151003 0.142513 -0.00000 0.5351 -2.8063 0.1614 2.8615 -149.2503 -154.8939 -153.2100 25.0425 -0.1350 -0.0195 3.2012 -2.4425 -0.7586 25.0425 -0.1350 -0.0195 -46.4812 -32.8258 0.8999 28.2596 -55.0629 2.6248 22.9127 -3.7301 -0.1320 -1.3869 -11925.8468 -2219.4128 -1567.6000 530.1942 -10.7632 -40.5720 4.6080 5.4195 -1.8825 -2354.2697 -2291.8313 -625.7186 -6.9906 -2.5172 -22.9607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-317 APULGAR 2023-01-24T00:00:00.000 0 Electronic spectrum fluopicolide CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2403.5761485 RMSD=2.688e-09 PG=C01 [X(C14H8Cl3F3N2O1)] 0 1.3016958717 3.932228272 0.1240879605 0 -3.6270667175 -1.0404507226 1.9360689515 0 -2.3267605211 -1.2725204223 -3.3578711215 0 5.5619721295 1.3362012953 2.0112161079 0 5.1995832367 -0.787955451 1.6841792799 0 5.8160545877 0.4819639183 0.0302616484 0 -3.1534355718 1.1186290135 -0.8553376087 0 -1.1610549537 0.1697235895 -0.3213949885 0 1.4072071346 -0.0472460703 0.3232889699 0 -0.4611751811 1.4278114401 -0.2030924269 0 0.9853931757 1.2080192229 0.1619417799 0 1.866335706 2.2899091213 0.3302746564 0 3.6050985143 0.7376847353 0.8272001999 0 -3.0521766194 -1.2678296179 -0.7245303356 0 3.1896204096 2.0582742098 0.6647204114 0 -2.4739892625 0.1296648776 -0.6437366395 0 2.6802984286 -0.2839876234 0.6457239628 0 5.0444254334 0.437739763 1.1434406867 0 -3.6395811341 -1.8738423261 0.3892196048 0 -3.0701316308 -1.9754483354 -1.9294042435 0 -4.2348530847 -3.1289991958 0.3127679072 0 -3.6585844264 -3.2318311396 -2.0335444892 0 -4.2423512814 -3.8010545035 -0.9057944927 0 -0.9401172754 2.0631334966 0.5512817439 0 -0.5238223698 1.9905502556 -1.1418986188 0 -0.630284291 -0.6744319386 -0.1515821498 0 3.8763505941 2.8833426446 0.8029248668 0 2.9675515749 -1.3215190381 0.7693654313 0 -4.6827281016 -3.5660805451 1.1953207702 0 -3.6562781585 -3.7492809874 -2.9836888444 0 -4.7058222516 -4.7778295643 -0.9768125984 Gaussian 16 24-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H8Cl3F3N2O)] 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 0 375.5168095999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;7;24;25;26;27;28;29;30;31/rA:31nCl0Cl0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3017,3.9322,.1241;-3.6271,-1.0405,1.9361;-2.3268,-1.2725,-3.3579;5.562,1.3362,2.0112;5.1996,-.788,1.6842;5.8161,.482,.0303;-3.1534,1.1186,-.8553;-1.1611,.1697,-.3214;1.4072,-.0472,.3233;-.4612,1.4278,-.2031;.9854,1.208,.1619;1.8663,2.2899,.3303;3.6051,.7377,.8272;-3.0522,-1.2678,-.7245;3.1896,2.0583,.6647;-2.474,.1297,-.6437;2.6803,-.284,.6457;5.0444,.4377,1.1434;-3.6396,-1.8738,.3892;-3.0701,-1.9754,-1.9294;-4.2349,-3.129,.3128;-3.6586,-3.2318,-2.0335;-4.2424,-3.8011,-.9058;-.9401,2.0631,.5513;-.5238,1.9906,-1.1419;-.6303,-.6744,-.1516;3.8764,2.8833,.8029;2.9676,-1.3215,.7694;-4.6827,-3.5661,1.1953;-3.6563,-3.7493,-2.9837;-4.7058,-4.7778,-.9768; oldchk=/home/apulgar/almacen/pesticidas/B/fluopicolide/gaussian/gas/CONF34/opt- #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 fluopicolide CONF34 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 35 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1131 A 993 A 993 1473 1131 96 96 2262.9011688995 31 31 31 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 -0.0350401689 0.000000 7.232117 0.000000 7.237344 5.456231 0.000000 5.333907 9.491710 9.892655 0.000000 6.317242 8.833853 9.072096 2.179523 0.000000 5.682654 9.753071 8.992391 2.172202 2.174437 0.000000 5.359460 3.560604 3.558604 9.177298 8.936282 9.035562 0.000000 4.518854 3.555542 3.557966 7.211161 6.737744 6.992940 2.270484 0.000000 3.985854 5.378794 5.384677 4.693090 4.096680 4.450153 4.852617 2.656815 0.000000 3.080075 4.548758 4.552453 6.417933 6.365187 6.352377 2.787343 1.444511 2.437975 0.000000 2.742771 5.429358 5.432543 4.937745 4.905152 4.886695 4.262951 2.432881 1.334036 1.508018 0.000000 1.748869 6.621733 6.623849 4.170474 4.734643 4.354188 5.289204 3.752993 2.381836 2.538700 1.405305 0.000000 4.000642 7.529646 7.532775 2.364206 2.367356 2.364071 6.975230 4.935390 2.387628 4.251160 2.743472 2.383198 0.000000 6.834981 2.731481 2.731434 9.405788 8.609512 9.070668 2.392185 2.409444 4.740660 3.775138 4.818468 6.161321 7.123852 0.000000 2.714451 7.595107 7.596440 2.821789 3.630464 3.128170 6.589982 4.844319 2.779710 3.805114 2.415437 1.384410 1.393908 7.207844 0.000000 5.413395 3.058456 3.058484 8.548753 8.071241 8.324855 1.218389 1.352518 4.003763 2.435318 3.712047 4.945076 6.284000 1.514536 6.124383 0.000000 4.466444 6.482290 6.486649 3.576818 2.771131 3.286098 6.184899 3.987125 1.334456 3.676901 2.309293 2.717901 1.389965 5.975518 2.397073 5.329212 0.000000 5.220973 8.832218 8.804611 1.352081 1.348629 1.355188 8.465439 6.381658 3.759949 5.753697 4.246459 3.767230 1.503874 8.482526 2.509105 7.734046 2.521450 0.000000 7.628694 1.757112 4.015691 9.879465 8.999272 9.751293 3.277216 3.290019 5.367576 4.621041 5.562366 6.903291 7.713448 1.397403 7.885140 2.537645 6.521833 9.017995 0.000000 7.630881 4.015754 1.757050 10.050310 9.102544 9.425681 3.276259 3.291205 5.370210 4.622660 5.563764 6.904211 7.714834 1.397415 7.885740 2.537682 6.523785 9.006214 2.389689 0.000000 8.974960 2.714138 4.534415 10.899565 9.816814 10.683614 4.536108 4.553237 6.428853 5.938963 6.788479 8.160232 8.756753 2.436937 9.063911 3.825498 7.484936 9.975803 1.391263 2.777515 0.000000 8.976832 4.534421 2.714129 11.056476 9.912675 10.383658 4.535400 4.554084 6.431057 5.940223 6.789621 8.161005 8.757968 2.436914 9.064423 3.825505 7.486635 9.965007 2.777459 1.391265 2.418231 0.000000 9.570830 4.009451 4.009445 11.446620 10.243869 10.972328 5.039005 5.059940 6.893420 6.490926 7.318483 8.714572 9.229620 2.804746 9.593355 4.318140 7.918336 10.412059 2.398862 2.398898 1.391621 1.391625 0.000000 2.949871 4.332386 5.322673 6.703507 6.863533 6.958263 2.787372 2.096516 3.164746 1.096403 2.142521 2.824261 4.742566 4.145335 4.131298 2.742104 4.315705 6.229551 4.776311 5.196240 6.153894 6.489071 6.885966 0.000000 2.950483 5.318926 4.336906 6.885289 6.961622 6.621468 2.785180 2.096354 3.166743 1.096338 2.142449 2.823077 4.742890 4.145336 4.130147 2.741206 4.316886 6.216058 5.194786 4.778389 6.488266 6.155894 6.886646 1.745116 0.000000 5.002985 3.670553 3.676415 6.860349 6.113122 6.551763 3.174371 1.011510 2.184087 2.109663 2.500467 3.905460 4.570619 2.558506 4.767148 2.070757 3.427550 5.925904 3.284345 3.287271 4.385594 4.387787 4.836490 2.843287 2.845029 0.000000 2.861787 8.542918 8.547632 2.587457 4.000748 3.182150 7.435183 5.831233 3.862003 4.684525 3.402235 2.148423 2.162872 8.220088 1.082329 7.071237 3.389282 2.731542 8.904560 8.906576 10.108419 10.110201 10.654305 4.892283 4.892948 5.820533 0.000000 5.549173 6.702924 6.713138 3.916208 2.470534 3.451492 6.786786 4.523158 2.063354 4.501184 3.270547 3.801038 2.156416 6.202559 3.388697 5.806303 1.083639 2.747422 6.641067 6.645645 7.439765 7.443875 7.806213 5.174293 5.178072 3.769786 4.302081 0.000000 9.653264 2.835831 5.616276 11.386480 10.277015 11.312315 5.337644 5.353395 7.087309 6.687004 7.482480 8.827863 9.345907 3.409763 9.689622 4.681794 8.080121 10.519068 2.145140 3.859337 1.081911 3.403845 2.159590 6.790432 7.323608 5.157333 10.724125 7.984126 0.000000 9.656364 5.616283 2.835837 11.652783 10.439575 10.803352 5.336598 5.354675 7.090843 6.688997 7.484312 8.829124 9.347905 3.409741 9.690455 4.681816 8.082889 10.500790 3.859282 2.145126 3.403840 1.081912 2.159585 7.325142 6.793389 5.160636 10.727098 7.990905 4.307120 0.000000 10.638015 4.859691 4.859688 12.318169 11.005318 11.806334 6.098597 6.121538 7.838228 7.558151 8.337690 9.739336 10.136408 3.888225 10.571895 5.401437 8.796705 11.258995 3.381724 3.381753 2.145570 2.145577 1.083484 7.957033 7.957848 5.841993 11.641079 8.595108 2.487375 2.487370 0.000000 C14H8Cl3F3N2O 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 0 375.5168095999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;7;24;25;26;27;28;29;30;31/rA:31nCl0Cl0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6981,3.1882,-.0504;-3.2348,.1188,2.7215;-3.2113,-.0151,-2.7331;5.9956,-.9232,.7702;4.8208,-2.7373,.4883;5.5117,-1.6049,-1.2347;-2.5777,2.2448,-.0582;-1.0088,.6042,-.0083;1.3739,-.5703,.035;.1123,1.515,-.0243;1.4189,.7625,-.0001;2.6498,1.4404,-.0121;3.7595,-.6679,.0462;-3.335,-.0237,-.0045;3.834,.7236,.0099;-2.2808,1.0635,-.0266;2.5082,-1.2729,.0565;5.0203,-1.4873,.0228;-3.8652,-.4937,1.2;-3.8549,-.5523,-1.1889;-4.8817,-1.443,1.2332;-4.8714,-1.5023,-1.1842;-5.3819,-1.9408,.0338;.0633,2.1979,.8321;.0718,2.1564,-.9125;-.8023,-.3856,.0193;4.7883,1.2343,.007;2.4133,-2.3519,.09;-5.2701,-1.7816,2.1846;-5.2516,-1.8872,-2.1212;-6.1755,-2.6783,.0485; 0.3231906 0.0856194 0.0818366 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= 993 RedAO= T EigKep= 1.30D-06 NBF= 993 NBsUse= 989 1.00D-06 EigRej= 6.71D-07 NBFU= 989 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= 1078 1078 1078 1078 1078 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -2403.57866609555 -2403.61999512884 -0.041329033291 -2403.66091423093 -0.040919102097 -2403.66198232944 -0.001068098506 -2403.66211067396 -0.000128344519 -2403.66212236166 -0.000011687701 -2403.66212433566 -0.000001973997 -2403.66212441622 -0.000000080559 -2403.66212445132 -0.000000035106 -2403.66212445246 -0.000000001135 -2403.66212445272 -0.000000000266 -2403.66212445278 -0.000000000053 -2403.66212445 12 2.396223290543e+03 -1.020450977557e+04 3.141758231845e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244137447 LenY= 4242857155 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. PT28882S 2023-01-24T19:22:39.000 -101.58658 -101.56497 -101.56492 -24.73650 -24.73479 -24.73135 -19.10299 -14.35849 -14.35318 -10.45296 -10.28991 -10.27930 -10.26843 -10.26107 -10.26105 -10.25443 -10.24205 -10.24113 -10.23668 -10.21992 -10.20689 -10.20453 -10.20445 -9.50127 -9.47978 -9.47973 -7.26527 -7.25649 -7.25596 -7.24374 -7.24369 -7.23497 -7.23492 -7.23455 -7.23450 -1.33707 -1.25243 -1.24747 -1.05514 -1.00251 -0.94465 -0.92198 -0.91167 -0.88521 -0.86438 -0.84045 -0.80767 -0.78651 -0.76315 -0.75107 -0.72062 -0.68297 -0.66760 -0.64593 -0.62282 -0.62060 -0.61766 -0.60472 -0.60057 -0.56997 -0.54859 -0.53267 -0.51473 -0.50471 -0.49718 -0.49528 -0.49434 -0.48698 -0.48159 -0.47012 -0.46270 -0.45843 -0.45300 -0.45186 -0.44276 -0.43789 -0.43713 -0.42928 -0.42409 -0.41292 -0.40423 -0.39976 -0.38959 -0.38340 -0.37691 -0.35382 -0.33721 -0.33375 -0.33088 -0.32522 -0.31087 -0.29522 -0.28850 -0.27582 -0.26645 -0.26503 -0.08168 -0.07126 -0.04658 -0.04572 -0.01796 -0.01607 -0.01124 -0.00089 -0.00040 0.01027 0.01434 0.01590 0.01947 0.02716 0.03114 0.03438 0.03807 0.04739 0.04891 0.04903 0.05515 0.05672 0.05922 0.06901 0.07018 0.07375 0.08167 0.08290 0.08447 0.09116 0.09401 0.09675 0.09738 0.09949 0.10214 0.10600 0.10912 0.11517 0.11631 0.11759 0.11974 0.12119 0.13089 0.13181 0.14028 0.14095 0.14644 0.14918 0.14929 0.15077 0.15531 0.15892 0.15997 0.16071 0.16641 0.16876 0.16971 0.17284 0.17376 0.17592 0.17914 0.18350 0.18554 0.18922 0.18981 0.19238 0.19281 0.19525 0.19823 0.20685 0.21016 0.21419 0.21594 0.21719 0.21964 0.22413 0.22531 0.22855 0.22927 0.23297 0.23792 0.24020 0.24131 0.24653 0.25039 0.25234 0.25761 0.26097 0.26278 0.26750 0.26842 0.26956 0.27084 0.27236 0.28147 0.28312 0.28901 0.29207 0.29356 0.29593 0.29791 0.30310 0.30585 0.31294 0.31487 0.32002 0.32287 0.32736 0.33182 0.33602 0.34222 0.34592 0.34727 0.35034 0.35197 0.35457 0.36099 0.36420 0.37001 0.37153 0.37564 0.37700 0.38089 0.38448 0.38720 0.38779 0.38986 0.39540 0.40176 0.40537 0.40637 0.41214 0.41397 0.41870 0.42109 0.42675 0.42959 0.43142 0.43207 0.43424 0.43705 0.43823 0.44280 0.44583 0.45527 0.45851 0.46294 0.46535 0.46721 0.47373 0.48089 0.48490 0.49123 0.49423 0.49904 0.50061 0.50740 0.51303 0.51987 0.52274 0.52531 0.53404 0.53534 0.53724 0.53924 0.54546 0.55020 0.55087 0.55297 0.55814 0.56080 0.56911 0.56996 0.58077 0.58217 0.58484 0.58729 0.59298 0.59475 0.60170 0.60795 0.60987 0.61121 0.61537 0.61770 0.62230 0.63111 0.63546 0.63909 0.64259 0.64508 0.64895 0.65423 0.65582 0.66167 0.66431 0.67101 0.67348 0.67871 0.69179 0.70105 0.70286 0.70548 0.70777 0.71372 0.71761 0.72613 0.72782 0.73090 0.73681 0.74446 0.74632 0.75345 0.75514 0.75977 0.76812 0.77210 0.78129 0.78350 0.78898 0.79230 0.79631 0.80293 0.81191 0.82552 0.83373 0.83664 0.84186 0.85138 0.85488 0.86880 0.87356 0.87487 0.88539 0.88622 0.88826 0.90118 0.91642 0.92085 0.93088 0.93199 0.93852 0.95231 0.95898 0.96827 0.97753 0.98153 0.98593 1.00166 1.00687 1.00818 1.02836 1.03338 1.03995 1.04629 1.04966 1.05867 1.06162 1.07268 1.07678 1.08263 1.08737 1.08933 1.09683 1.10321 1.10799 1.11142 1.11870 1.12486 1.13095 1.13358 1.14036 1.14207 1.14402 1.14981 1.15133 1.15585 1.15705 1.16038 1.16323 1.16780 1.16993 1.18013 1.18603 1.18897 1.19933 1.20257 1.20766 1.21490 1.21899 1.22413 1.22530 1.22655 1.23403 1.24041 1.24445 1.24868 1.25038 1.25087 1.25585 1.26231 1.26498 1.27066 1.27322 1.28617 1.28966 1.29403 1.30261 1.30507 1.30946 1.30997 1.31375 1.31673 1.32288 1.32603 1.32951 1.33332 1.34159 1.34730 1.34906 1.35049 1.35180 1.35437 1.36275 1.36875 1.37578 1.38329 1.38650 1.39598 1.39725 1.39946 1.40539 1.40976 1.41584 1.42456 1.42772 1.43130 1.43198 1.43564 1.44320 1.44943 1.45595 1.46426 1.46572 1.47163 1.47603 1.48299 1.49643 1.50943 1.51498 1.52073 1.52616 1.53080 1.53831 1.55163 1.55300 1.56293 1.56925 1.57479 1.59358 1.59744 1.60156 1.60949 1.61376 1.62303 1.63333 1.64093 1.64498 1.64864 1.65737 1.66582 1.66851 1.67150 1.68110 1.68839 1.69693 1.70149 1.72065 1.72758 1.73902 1.75616 1.76215 1.77966 1.78541 1.79293 1.80080 1.80724 1.81214 1.83385 1.84070 1.84785 1.86071 1.87201 1.87678 1.87968 1.89189 1.90071 1.90488 1.91526 1.92348 1.93551 1.94296 1.95595 1.96968 1.97517 1.98347 1.99483 2.00877 2.01265 2.01993 2.02163 2.04049 2.04874 2.06467 2.07343 2.08373 2.08905 2.10365 2.10919 2.12514 2.12768 2.13118 2.13983 2.14698 2.14837 2.15440 2.15771 2.16755 2.17322 2.18011 2.19764 2.20525 2.21026 2.21662 2.22907 2.23437 2.24267 2.24409 2.25136 2.26133 2.26898 2.27959 2.28281 2.30261 2.31768 2.32363 2.32880 2.33986 2.35121 2.35834 2.36285 2.37867 2.39759 2.41237 2.42331 2.43033 2.44555 2.45025 2.46349 2.47621 2.47812 2.48553 2.50384 2.52046 2.52496 2.52879 2.55070 2.55447 2.57541 2.59385 2.61511 2.62629 2.64115 2.64192 2.66031 2.66778 2.67512 2.68296 2.68696 2.70846 2.72769 2.73684 2.74733 2.75637 2.77064 2.77322 2.78376 2.79382 2.79734 2.79917 2.80596 2.80867 2.81718 2.82867 2.83973 2.84712 2.85776 2.86461 2.86656 2.87099 2.88056 2.88682 2.89943 2.90930 2.91229 2.93009 2.93353 2.93523 2.94626 2.95344 2.95729 2.96114 2.97864 2.98838 2.99784 3.01238 3.02850 3.04051 3.06750 3.07424 3.08820 3.09165 3.10755 3.11261 3.12568 3.13808 3.14233 3.14940 3.18519 3.19322 3.19645 3.19890 3.20119 3.20966 3.22206 3.22803 3.23431 3.24411 3.25600 3.26163 3.27876 3.29188 3.29963 3.31188 3.31452 3.33299 3.33447 3.33647 3.34310 3.35787 3.36830 3.38422 3.39248 3.40070 3.40790 3.41959 3.42192 3.42390 3.44768 3.45609 3.46045 3.48286 3.48457 3.50212 3.51273 3.51398 3.53009 3.53499 3.55249 3.56718 3.58167 3.58790 3.60261 3.60607 3.61070 3.62044 3.62415 3.63750 3.64840 3.67446 3.68262 3.68799 3.69689 3.70802 3.71983 3.75224 3.75359 3.77261 3.77431 3.77830 3.78304 3.81878 3.82545 3.85593 3.86946 3.89284 3.89819 3.90788 3.92452 3.95348 3.97635 3.99804 4.03941 4.06075 4.06622 4.06923 4.08435 4.11989 4.13511 4.14394 4.14992 4.15053 4.16835 4.17981 4.20793 4.21002 4.21808 4.24692 4.25247 4.25814 4.26456 4.27359 4.28347 4.30175 4.31108 4.31669 4.32820 4.33317 4.34041 4.34255 4.36390 4.39010 4.40930 4.42706 4.43132 4.43448 4.44362 4.45312 4.46964 4.48519 4.50278 4.54772 4.55628 4.56001 4.58555 4.61018 4.61030 4.62382 4.63275 4.64034 4.65778 4.67045 4.67498 4.67775 4.68567 4.70327 4.70757 4.71376 4.72701 4.74014 4.75298 4.76373 4.79315 4.81070 4.82550 4.84274 4.85346 4.89048 4.89731 4.91344 4.92010 4.92791 4.93224 4.96332 5.00293 5.00965 5.01991 5.11227 5.13295 5.14186 5.14562 5.15784 5.16760 5.17798 5.18316 5.19083 5.20484 5.20975 5.22462 5.22801 5.23672 5.25883 5.25915 5.27091 5.29207 5.30085 5.34130 5.39995 5.40030 5.46182 5.46235 5.52227 5.55330 5.57773 5.64204 5.65778 5.68416 5.72509 5.76297 5.79119 5.79800 5.80148 5.81414 5.86559 5.88046 5.91901 5.92729 5.96357 6.00630 6.08683 6.10600 6.15417 6.33281 6.35136 6.38357 6.45241 6.46615 6.50624 6.51319 6.51897 6.54430 6.57147 6.57621 6.58357 6.59609 6.60460 6.60716 6.64314 6.66639 6.69988 6.71096 6.72272 6.76688 6.77298 6.78094 6.81591 6.82854 6.83778 6.88677 6.91068 6.97078 7.04774 7.06532 7.06876 7.09039 7.09566 7.11434 7.13235 7.15302 7.17046 7.18316 7.22520 7.25907 7.25997 7.26557 7.27643 7.28038 7.29407 7.31288 7.32591 7.33345 7.33444 7.34964 7.38351 7.39163 7.40030 7.40779 7.41764 7.42714 7.45207 7.45727 7.47734 7.50838 7.51798 7.54174 7.55057 7.56449 7.58831 7.61401 7.61452 7.63190 7.65661 7.67295 7.68222 7.73876 7.82495 7.82791 7.83583 7.85711 7.87236 7.88014 7.92482 7.92989 7.94026 7.94558 7.94928 7.97523 8.07588 8.09489 8.11092 8.12296 8.14878 8.23042 8.24997 8.26494 8.29254 8.30634 8.34446 8.37642 8.40111 8.46467 8.58679 8.65202 8.78088 9.00111 9.07668 9.11255 9.34195 10.05508 10.06743 10.07463 10.35378 10.38066 10.53500 10.61317 10.69013 10.85738 11.12300 11.23283 11.39973 11.50499 14.42566 14.48161 14.70018 14.86945 15.11365 19.26972 19.27972 19.29412 19.32478 19.33139 19.33612 19.34986 19.35373 19.38327 19.42636 19.44043 19.44764 19.60917 19.83508 19.84704 23.94425 24.19916 24.41270 24.49956 24.88999 24.89452 24.93843 25.14537 25.21414 25.34095 25.35417 25.35745 25.63990 25.75831 26.03996 26.08742 26.27411 27.02824 27.11689 27.29247 28.32099 28.37888 28.45410 36.15111 36.31469 50.49256 66.94727 67.01355 67.03213 216.07025 216.07644 216.08625 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 Cl Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H -0.268593 -0.275746 -0.276058 -0.476368 -0.511142 -0.442099 -0.784421 -0.451638 -1.090784 -0.116532 -0.102073 0.886930 0.136998 -0.048870 0.074068 0.285571 0.066365 1.484857 0.831198 0.832212 -0.520948 -0.521913 -0.118200 0.198848 0.198032 0.251303 0.154999 0.168565 0.147599 0.147543 0.140299 -0.00000 0.6053 -2.7846 0.1599 2.8541 -148.1379 -154.2262 -152.5187 23.9927 -0.1110 -0.0216 3.4897 -2.5986 -0.8911 23.9927 -0.1110 -0.0216 -37.2624 -33.2101 0.7059 29.5809 -53.9548 2.6475 24.5657 -3.5697 -0.0034 -1.3013 -11849.9268 -2210.9018 -1565.5645 494.7270 -8.9536 -50.7057 3.9339 4.6774 -1.6738 -2345.1344 -2278.3699 -623.0043 -6.2566 -2.0718 -26.7218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-317 APULGAR 2023-01-24T00:00:00.000 0 Single Point fluopicolide CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2403.6621245 RMSD=7.467e-09 Dipole=0.5888585,-0.9301076,0.2214593 Quadrupole=-9.5417936,10.8516961,-1.3099025,14.2610893,-2.4417492,3.0084067 PG=C01 [X(C14H8Cl3F3N2O1)] 0 1.3016958717 3.932228272 0.1240879605 0 -3.6270667175 -1.0404507226 1.9360689515 0 -2.3267605211 -1.2725204223 -3.3578711215 0 5.5619721295 1.3362012953 2.0112161079 0 5.1995832367 -0.787955451 1.6841792799 0 5.8160545877 0.4819639183 0.0302616484 0 -3.1534355718 1.1186290135 -0.8553376087 0 -1.1610549537 0.1697235895 -0.3213949885 0 1.4072071346 -0.0472460703 0.3232889699 0 -0.4611751811 1.4278114401 -0.2030924269 0 0.9853931757 1.2080192229 0.1619417799 0 1.866335706 2.2899091213 0.3302746564 0 3.6050985143 0.7376847353 0.8272001999 0 -3.0521766194 -1.2678296179 -0.7245303356 0 3.1896204096 2.0582742098 0.6647204114 0 -2.4739892625 0.1296648776 -0.6437366395 0 2.6802984286 -0.2839876234 0.6457239628 0 5.0444254334 0.437739763 1.1434406867 0 -3.6395811341 -1.8738423261 0.3892196048 0 -3.0701316308 -1.9754483354 -1.9294042435 0 -4.2348530847 -3.1289991958 0.3127679072 0 -3.6585844264 -3.2318311396 -2.0335444892 0 -4.2423512814 -3.8010545035 -0.9057944927 0 -0.9401172754 2.0631334966 0.5512817439 0 -0.5238223698 1.9905502556 -1.1418986188 0 -0.630284291 -0.6744319386 -0.1515821498 0 3.8763505941 2.8833426446 0.8029248668 0 2.9675515749 -1.3215190381 0.7693654313 0 -4.6827281016 -3.5660805451 1.1953207702 0 -3.6562781585 -3.7492809874 -2.9836888444 0 -4.7058222516 -4.7778295643 -0.9768125984