Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization pyrifenox_E CONF4 water EM64L-G16RevC.01 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873776/Gau-15393.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873776/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF4/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 pyrifenox_E CONF4 water 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 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7262 1.7279 1.3633 1.4156 1.2718 1.3259 1.3295 1.5048 1.5047 1.0881 1.0919 1.4821 1.3922 1.3917 1.3879 1.3906 1.387 1.3837 1.0823 1.3857 1.0832 1.0851 1.3842 1.0809 1.3854 1.0806 1.3844 1.081 1.0835 1.0918 1.0882 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 110.1846 113.4978 117.522 108.0025 111.6354 108.9624 110.8045 110.0138 107.4102 127.3628 116.2236 116.3375 122.5134 119.505 117.9122 122.1399 120.2346 117.4814 120.4537 117.9483 121.5857 121.7401 119.2489 119.0098 119.0276 120.5089 120.4635 124.1309 116.2938 119.5753 118.6755 120.5099 120.8138 118.6596 120.3452 120.995 119.0118 119.5742 121.4131 118.5438 121.1907 120.2656 123.2897 116.5203 120.1889 111.785 106.096 111.9432 108.8349 109.176 108.8882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 177.7091 -60.9669 -179.4686 61.8787 -1.3043 -177.9942 0.7689 -179.3063 -0.7868 179.6071 -104.4959 72.1907 17.5545 -165.759 136.0208 -47.2927 -90.6539 84.8715 146.7855 -37.6891 28.1623 -156.3123 72.6945 -110.3989 -104.3701 72.5364 -0.6544 178.0463 -177.6077 1.0929 -178.4367 1.9661 -1.3886 179.0142 175.5199 -4.4745 -0.1227 179.8829 -176.055 4.0226 -0.3254 179.7522 178.5621 -1.1101 -0.1699 -179.8421 0.7471 -179.3789 -179.6547 0.2192 0.1014 -179.9079 -179.9042 0.0865 179.8368 -0.5115 -0.492 179.1596 179.88 0.2302 0.0068 -179.6429 0.3684 179.9607 -179.6224 -0.0301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 506 A 814 525 1644.5499544263 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= 506 RedAO= T EigKep= 1.10D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.22D-07 NBFU= 504 Berny optimization. local minimum Step number 17 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00432 0.00771 0.01366 0.01614 0.01718 0.01859 0.01983 0.02174 0.02217 0.02256 0.02266 0.02268 0.02277 0.02287 0.02288 0.02292 0.02296 0.02325 0.02394 0.02556 0.03038 0.03749 0.04650 0.05588 0.06665 0.09424 0.10331 0.10776 0.12650 0.14396 0.15528 0.15840 0.15997 0.15999 0.16001 0.16013 0.16027 0.16061 0.16070 0.16881 0.20170 0.21971 0.22361 0.22796 0.23504 0.23899 0.24424 0.24929 0.24993 0.25171 0.26408 0.26754 0.27801 0.28824 0.31878 0.32152 0.32861 0.34069 0.34579 0.34664 0.34939 0.35124 0.35217 0.35478 0.35539 0.35658 0.35744 0.35767 0.35893 0.35924 0.36072 0.41246 0.43432 0.43635 0.44622 0.45622 0.47077 0.47791 0.47928 0.48147 0.49207 0.49550 0.52098 0.54720 0.59316 0.86550 -7.43344128e-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 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 3.32699 3.32930 2.65427 2.71184 2.41649 2.53065 2.53675 2.86070 2.86130 2.05614 2.06604 2.81963 2.64307 2.64378 2.63597 2.63947 2.63158 2.62615 2.04796 2.62974 2.04927 2.05206 2.62460 2.04355 2.62809 2.04448 2.62896 2.04720 2.05030 2.06586 2.06016 2.06604 1.91151 1.97544 2.04582 1.91352 1.92532 1.88186 1.93335 1.91502 1.89393 2.21741 2.02381 2.04177 2.14391 2.08093 2.05674 2.12910 2.09900 2.05326 2.10582 2.05042 2.12673 2.12369 2.07478 2.08471 2.07768 2.09747 2.10799 2.16618 2.03212 2.08488 2.06367 2.10661 2.11288 2.06810 2.10686 2.10822 2.07292 2.08300 2.12725 2.07161 2.11455 2.09702 2.15177 2.03179 2.09961 1.93315 1.83750 1.93434 1.91753 1.92238 1.91732 -3.12982 -1.06306 -3.13487 1.07613 0.00341 -3.11587 0.01036 -3.12871 -0.01112 3.13353 -1.94302 1.17605 0.19064 -2.97347 2.25603 -0.90808 -1.54819 1.52697 2.60613 -0.60190 0.51546 -2.69257 1.33011 -1.87366 -1.79149 1.28792 -0.02039 3.09833 -3.10062 0.01810 -3.10433 0.03897 -0.02182 3.12148 3.07441 -0.05770 -0.00240 -3.13451 -3.08176 0.05724 -0.00377 3.13523 3.11380 -0.02002 -0.00561 -3.13943 0.01292 -3.13222 -3.13039 0.00765 0.00165 -3.13840 3.13370 -0.00635 -3.14031 -0.00393 -0.00652 3.12986 3.13671 0.00036 -0.00133 -3.13768 0.00537 -3.13940 -3.13775 0.00066 -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 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-0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 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 -0.00006 -0.00004 -0.00004 -0.00004 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00006 0.00004 0.00005 0.00002 0.00004 0.00002 0.00011 0.00011 0.00013 0.00012 0.00013 0.00013 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 3.32699 3.32931 2.65426 2.71185 2.41649 2.53065 2.53674 2.86071 2.86130 2.05614 2.06605 2.81963 2.64307 2.64378 2.63597 2.63947 2.63158 2.62616 2.04796 2.62974 2.04927 2.05206 2.62460 2.04355 2.62809 2.04448 2.62896 2.04720 2.05030 2.06586 2.06016 2.06604 1.91151 1.97543 2.04582 1.91352 1.92531 1.88187 1.93335 1.91504 1.89392 2.21740 2.02381 2.04177 2.14391 2.08093 2.05674 2.12910 2.09900 2.05326 2.10581 2.05042 2.12674 2.12369 2.07478 2.08471 2.07768 2.09747 2.10799 2.16618 2.03212 2.08488 2.06366 2.10661 2.11289 2.06810 2.10686 2.10822 2.07292 2.08300 2.12725 2.07161 2.11455 2.09702 2.15177 2.03180 2.09961 1.93314 1.83750 1.93434 1.91753 1.92238 1.91732 -3.12988 -1.06310 -3.13491 1.07609 0.00340 -3.11585 0.01036 -3.12873 -0.01112 3.13352 -1.94296 1.17609 0.19069 -2.97345 2.25607 -0.90807 -1.54807 1.52707 2.60626 -0.60178 0.51559 -2.69245 1.33010 -1.87368 -1.79148 1.28793 -0.02040 3.09831 -3.10063 0.01808 -3.10432 0.03897 -0.02180 3.12149 3.07440 -0.05771 -0.00241 -3.13452 -3.08174 0.05727 -0.00377 3.13525 3.11381 -0.02002 -0.00560 -3.13942 0.01292 -3.13223 -3.13039 0.00766 0.00165 -3.13839 3.13370 -0.00634 -3.14031 -0.00393 -0.00651 3.12987 3.13671 0.00035 -0.00133 -3.13769 0.00537 -3.13939 -3.13775 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000552 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.944354e-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 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7606 1.7618 1.4046 1.435 1.2788 1.3392 1.3424 1.5138 1.5141 1.0881 1.0933 1.4921 1.3987 1.399 1.3949 1.3967 1.3926 1.3897 1.0837 1.3916 1.0844 1.0859 1.3889 1.0814 1.3907 1.0819 1.3912 1.0833 1.085 1.0932 1.0902 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5217 113.1843 117.2166 109.6368 110.3125 107.8225 110.7731 109.7228 108.5143 127.048 115.9555 116.985 122.8369 119.2287 117.8425 121.9882 120.264 117.6432 120.6544 117.4803 121.8529 121.6785 118.8762 119.4452 119.0425 120.1761 120.7791 124.1127 116.432 119.4551 118.2394 120.6997 121.0594 118.4936 120.7142 120.7919 118.7695 119.3473 121.8825 118.6944 121.155 120.1505 123.2875 116.4133 120.299 110.7612 105.2809 110.8297 109.8663 110.144 109.8544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 -179.3252 -60.9089 -179.6149 61.6576 0.1953 -178.526 0.5934 -179.262 -0.6372 179.5381 -111.3271 67.3827 10.9229 -170.3673 129.261 -52.0292 -88.7046 87.4887 149.3204 -34.4863 29.5336 -154.2731 76.2097 -107.3526 -102.645 73.7926 -1.1681 177.5212 -177.6524 1.0369 -177.8651 2.2326 -1.2499 178.8478 176.1509 -3.3059 -0.1377 -179.5944 -176.5716 3.2797 -0.2162 179.6352 178.4078 -1.1472 -0.3212 -179.8762 0.74 -179.4632 -179.3583 0.4386 0.0945 -179.8169 179.5479 -0.3636 -179.9268 -0.2253 -0.3734 179.328 179.7203 0.0206 -0.0763 -179.7761 0.3076 -179.8743 -179.7801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0356031857 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.348738 0.000000 4.226824 8.006752 0.000000 3.287656 6.677030 1.363345 0.000000 3.985027 8.341834 4.794870 4.864675 0.000000 3.936757 6.761533 2.729212 2.490860 3.755851 0.000000 3.073065 5.989656 2.204254 1.271771 4.370788 1.504754 0.000000 2.711911 4.508407 3.571475 2.340856 4.994095 2.537635 1.482054 0.000000 3.510017 6.868029 3.587313 3.363033 2.400188 1.504694 2.434732 3.090648 0.000000 1.726240 3.972471 4.352027 3.111310 4.885746 3.518673 2.520501 1.392238 3.531616 0.000000 3.987759 3.975268 4.513125 3.343908 6.122867 3.216030 2.482931 1.391701 3.988066 2.385202 0.000000 3.682665 6.230718 4.857455 4.382787 2.778275 2.532292 3.286559 3.347122 1.387937 3.503207 4.022939 0.000000 3.662552 7.895707 3.606071 3.725997 1.325887 2.511025 3.211382 4.067664 1.390629 4.272838 5.168448 2.375196 0.000000 2.673552 2.687261 5.694290 4.404141 5.935380 4.708221 3.795836 2.425875 4.660451 1.386981 2.770699 4.294301 5.476826 0.000000 4.497574 2.695936 5.816494 4.570013 7.002410 4.483298 3.768675 2.424373 5.020464 2.772026 1.383709 4.735920 6.209830 2.415431 0.000000 3.960226 1.727895 6.295427 4.980243 6.904587 5.083829 4.261804 2.780530 5.285498 2.383698 2.381793 4.838914 6.323295 1.384153 1.385439 0.000000 3.982897 6.778148 5.819491 5.405314 2.388416 3.788643 4.444499 4.437212 2.390207 4.222428 5.208584 1.385724 2.702146 4.852886 5.745091 5.573475 0.000000 4.101352 7.820736 5.744351 5.561594 1.329514 4.221762 4.845352 5.118144 2.720690 4.834175 6.114064 2.381177 2.270399 5.634551 6.779990 6.553951 1.384370 0.000000 4.896688 8.833613 1.415571 2.279115 5.756238 4.140928 3.433142 4.616452 4.903150 5.224503 5.558093 6.163393 4.708146 6.513196 6.782788 7.177278 7.021700 6.798501 0.000000 4.705971 7.794131 2.379813 2.695461 4.003515 1.088143 2.157718 3.458757 2.147381 4.473019 4.098114 3.366104 2.694332 5.720546 5.427604 6.101682 4.507757 4.713929 3.750121 0.000000 4.609263 6.483840 3.607822 3.242598 4.519442 1.091920 2.127062 2.702910 2.140331 3.825671 2.890285 2.674927 3.376858 4.800515 4.085090 4.888505 4.043833 4.754887 5.004313 1.757090 0.000000 4.850225 4.826133 4.460626 3.492624 6.523722 3.147891 2.673139 2.140150 4.220096 3.368260 1.082336 4.410736 5.442688 3.853004 2.130419 3.360937 5.716036 6.614064 5.536666 3.843010 2.604519 0.000000 4.108340 5.572067 5.298075 4.659496 3.861450 2.760770 3.433645 3.173592 2.150845 3.460175 3.478901 1.083190 3.368938 4.014569 4.034897 4.263719 2.148375 3.370857 6.643385 3.702835 2.487203 3.830606 0.000000 4.068268 8.559884 2.976086 3.460534 2.051875 2.708552 3.284411 4.423506 2.144994 4.759329 5.559657 3.364356 1.085142 6.068261 6.721384 6.920073 3.786968 3.239062 3.934548 2.505938 3.705880 5.728074 4.277119 0.000000 2.808353 2.836391 6.426503 5.174830 6.198637 5.559067 4.666812 3.403636 5.299789 2.148103 3.851566 4.837790 5.947395 1.080913 3.395609 2.148734 5.120289 5.797510 7.149613 6.562193 5.735223 4.933848 4.665591 6.575627 0.000000 5.578127 2.853554 6.614971 5.421031 7.935548 5.218419 4.625817 3.400431 5.856332 3.852633 2.143180 5.524927 7.113537 3.396371 1.080618 2.151537 6.562344 7.675687 7.577722 6.103678 4.648613 2.454577 4.700940 7.620798 4.291042 0.000000 4.582630 6.628083 6.819474 6.300047 3.354440 4.680350 5.280882 5.034813 3.381139 4.688030 5.641621 2.154189 3.782382 5.033473 5.946577 5.655806 1.081050 2.143297 8.026828 5.465150 4.769531 6.204124 2.494768 4.866788 5.181977 6.687889 0.000000 4.767735 8.434968 6.707473 6.541305 2.056183 5.303997 5.879844 6.083080 3.803853 5.648061 7.083654 3.369552 3.238455 6.324913 7.651901 7.297825 2.144490 1.083462 7.678590 5.770234 5.827103 7.636174 4.277165 4.102299 6.330966 8.548859 2.474051 0.000000 4.458687 8.761267 2.084022 2.579856 5.627348 4.610353 3.757749 4.762487 5.112521 5.079809 5.856137 6.294370 4.758126 6.331954 6.973676 7.159931 6.992878 6.657494 1.091835 4.386372 5.555197 6.025087 6.853901 4.031361 6.823366 7.852510 7.974998 7.447152 0.000000 5.745393 9.840911 2.010534 3.192546 5.965875 4.611858 4.207553 5.516252 5.320386 6.166330 6.440299 6.660873 4.953643 7.492162 7.717959 8.161339 7.470747 7.122451 1.088223 3.992652 5.483634 6.326746 7.214046 4.022051 8.126527 8.489742 8.517931 7.969749 1.772994 0.000000 5.425711 8.811606 2.086106 2.589287 6.720851 4.662161 3.787462 4.808765 5.624859 5.505923 5.553009 6.824628 5.620427 6.691805 6.726138 7.208969 7.785304 7.691421 1.092074 4.319985 5.374368 5.446181 7.168711 4.919283 7.378281 7.428494 8.751069 8.604236 1.779901 1.773778 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4373125 0.2269772 0.1823334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.406324 0.000000 4.338543 8.102248 0.000000 3.377960 6.734078 1.404577 0.000000 4.039277 8.309809 5.035319 5.054432 0.000000 3.965122 6.821472 2.745027 2.501884 3.782537 0.000000 3.116439 6.040660 2.241040 1.278752 4.456767 1.513818 0.000000 2.750781 4.549873 3.619969 2.351953 5.030779 2.562772 1.492083 0.000000 3.555268 6.869977 3.708696 3.454753 2.417076 1.514135 2.474837 3.103475 0.000000 1.760567 4.008040 4.429222 3.155303 4.905844 3.538826 2.538856 1.398653 3.540951 0.000000 4.033478 4.013867 4.543837 3.336104 6.137467 3.253121 2.494434 1.399028 3.987767 2.396098 0.000000 3.771180 6.190283 4.972749 4.462115 2.797844 2.544806 3.314184 3.341902 1.394893 3.515354 3.977464 0.000000 3.692403 7.892825 3.807912 3.883934 1.339161 2.524921 3.282214 4.098160 1.396747 4.285218 5.189138 2.388414 0.000000 2.702132 2.718128 5.774617 4.448348 5.919563 4.736427 3.820094 2.439524 4.656651 1.392573 2.787589 4.280212 5.468467 0.000000 4.542437 2.727581 5.859989 4.575491 6.987573 4.521567 3.786381 2.435280 5.008433 2.782715 1.389701 4.672657 6.210721 2.429712 0.000000 3.993655 1.761791 6.355573 5.002301 6.871323 5.112602 4.278993 2.788089 5.266655 2.387155 2.389438 4.784456 6.306544 1.388876 1.390727 0.000000 4.091333 6.697577 5.987744 5.529208 2.405687 3.807725 4.493315 4.440291 2.401446 4.238844 5.161656 1.391597 2.718576 4.825449 5.665038 5.496653 0.000000 4.192742 7.749575 5.967338 5.734482 1.342389 4.247962 4.920399 5.140815 2.736721 4.853982 6.096967 2.393951 2.289043 5.607397 6.726934 6.491009 1.391184 0.000000 5.075927 8.934612 1.435045 2.319329 6.119772 4.175824 3.477230 4.668908 5.077466 5.332621 5.568613 6.335158 5.000703 6.620221 6.809685 7.242627 7.276082 7.137583 0.000000 4.684122 7.859493 2.330510 2.669034 4.016718 1.088062 2.149208 3.475911 2.155248 4.470695 4.151786 3.386605 2.692172 5.733984 5.482849 6.132799 4.530434 4.735568 3.722178 0.000000 4.673440 6.580793 3.570766 3.213724 4.537524 1.093303 2.121341 2.743430 2.145978 3.877017 2.940067 2.686103 3.382941 4.867488 4.147267 4.952301 4.058328 4.772902 4.968488 1.770501 0.000000 4.892893 4.868932 4.462070 3.459911 6.542085 3.183101 2.674729 2.143858 4.217620 3.377972 1.083731 4.355254 5.467854 3.871281 2.141606 3.373190 5.661155 6.595193 5.500183 3.913181 2.635461 0.000000 4.193171 5.529252 5.354465 4.680195 3.882264 2.764660 3.424854 3.141469 2.154628 3.463192 3.396319 1.084429 3.380465 4.001096 3.943310 4.199349 2.158013 3.386251 6.734120 3.723854 2.497808 3.730952 0.000000 4.063757 8.576610 3.195805 3.626219 2.065712 2.718820 3.357227 4.460401 2.149828 4.767529 5.601406 3.376870 1.085901 6.063361 6.745834 6.919224 3.804236 3.260133 4.252344 2.491844 3.707703 5.780925 4.286469 0.000000 2.828702 2.862242 6.516857 5.229506 6.174826 5.583992 4.692483 3.418005 5.296748 2.155540 3.868951 4.837619 5.931541 1.081400 3.410293 2.155962 5.106514 5.771640 7.281645 6.564861 5.802919 4.952613 4.675388 6.556739 0.000000 5.624183 2.872741 6.653577 5.422589 7.914091 5.264831 4.647519 3.415202 5.843679 3.864605 2.153513 5.449404 7.114614 3.408688 1.081893 2.155250 6.461842 7.606406 7.586712 6.178886 4.715531 2.475085 4.594491 7.652146 4.302851 0.000000 4.706636 6.515014 6.978666 6.412584 3.373283 4.700107 5.322212 5.029933 3.394207 4.705788 5.574221 2.161028 3.801140 5.001604 5.838705 5.558417 1.083332 2.150108 8.271038 5.491949 4.786356 6.125003 2.507011 4.886452 5.171892 6.549777 0.000000 4.863673 8.340899 6.947862 6.727023 2.067596 5.331778 5.958769 6.105995 3.821391 5.668359 7.061843 3.383736 3.258558 6.291085 7.588043 7.223000 2.153038 1.084970 8.053133 5.793290 5.846325 7.612605 4.294840 4.126253 6.297846 8.464029 2.482694 0.000000 4.652730 8.858376 2.089651 2.595080 6.053259 4.654658 3.791934 4.805568 5.318042 5.188063 5.856445 6.515117 5.088822 6.439064 6.991538 7.220406 7.313466 7.069210 1.093204 4.354726 5.543847 5.978689 6.990246 4.365857 6.962018 7.850609 8.291517 7.904699 0.000000 5.907997 9.940294 2.018045 3.232106 6.342707 4.643738 4.250140 5.567650 5.494893 6.266810 6.455305 6.835567 5.252242 7.593366 7.747397 8.224916 7.731879 7.472981 1.090191 3.964142 5.441858 6.298749 7.309059 4.353452 8.250993 8.503370 8.770309 8.360595 1.787071 0.000000 5.603290 8.875715 2.090564 2.602100 7.033363 4.643575 3.790879 4.820830 5.736776 5.590668 5.505294 6.919460 5.861283 6.775191 6.698747 7.236546 7.965120 7.968628 1.093300 4.259099 5.265338 5.337564 7.171614 5.197783 7.496179 7.374580 8.914460 8.920331 1.792654 1.787019 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117685 0.2279546 0.1791020 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= 520 519 520 520 520 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1622.3660148649 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 -0.0344184843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1629.2284300671 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 -0.0351453599 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1625.3607333922 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 -0.0347622911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.6824505955 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 -0.0350002561 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.3620354466 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 -0.0349327939 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.5245808148 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 -0.0349472824 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.5724616471 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 -0.0349514004 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.6429834335 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 -0.0349585147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.5314349202 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 -0.0349479220 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.7492576093 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 -0.0349643563 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.8681346313 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 -0.0349742195 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.9401595093 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 -0.0349780372 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.1635782977 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 -0.0349922591 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.2410162589 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 -0.0349941371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.1684623716 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 -0.0349897608 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.1593239367 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 -0.0349884056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 506 RedAO= T EigKep= 1.13D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.23D-07 NBFU= 504 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= 520 519 519 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.63979667874 -1645.82208727423 -0.182290595484 -1646.03265116347 -0.210563889244 -1646.04571932684 -0.013068163367 -1646.05457636459 -0.008857037752 -1646.05506720358 -0.000490838992 -1646.05510577455 -0.000038570970 -1646.05510971274 -0.000003938184 -1646.05511009410 -0.000000381369 -1646.05511011479 -0.000000020683 -1646.05511011928 -0.000000004489 -1646.05511011959 -0.000000000313 -1646.05511011964 -0.000000000047 -1646.05511011964 -0.000000000003 -1646.05511011973 -0.000000000090 -1646.05511012 15 1.641338660661e+03 -7.165610934767e+03 2.233695395828e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. -7.43131887e-01 -3.82370791e-01 -1.70830862e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 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 1 1 1 1 0.007093061 0.008758951 0.011543687 -0.014922495 -0.002257452 0.002763694 0.015834682 0.008004035 -0.008532679 -0.011110462 -0.009690235 0.009438088 0.009204661 0.006101490 0.006817113 0.003348227 -0.000468490 -0.006057609 -0.008115528 0.002195708 -0.006509238 0.001081858 -0.001625040 -0.000764436 0.000338165 -0.000175874 -0.001911501 -0.004231637 -0.003904930 -0.004163702 0.000669154 -0.002427987 -0.004542267 -0.004732459 -0.001032218 -0.003420954 0.007098245 -0.007177996 -0.002163238 -0.002541778 0.001621938 0.004274429 -0.001325049 -0.002616965 -0.003930381 0.007574183 0.001530228 -0.001221924 -0.004233775 0.001550358 -0.000680718 -0.006719321 0.008021772 0.002201270 0.010496278 -0.005979010 0.007132393 0.001267550 -0.000825341 0.001676353 -0.001406569 -0.000497106 0.000552577 0.001095079 0.000031970 -0.000792600 -0.000389373 -0.001183300 -0.000300272 0.000457638 -0.001020153 -0.000262294 -0.000256976 0.000175653 0.000502372 -0.001069798 -0.000506465 -0.000315620 -0.001424617 0.000747488 -0.000067635 -0.000405568 0.001217661 0.000711345 -0.001879667 0.001578215 0.000963942 0.001041796 0.001128508 -0.001391035 -0.001835507 -0.001275413 -0.001549159 0.015834682 0.004895632 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05855101363 -1646.05855183629 -0.000000822658 -1646.05855183460 0.000000001682 -1646.05855185015 -0.000000015542 -1646.05855185059 -0.000000000441 -1646.05855185089 -0.000000000300 -1646.05855185098 -0.000000000090 -1646.05855185090 0.000000000082 -1646.05855185082 0.000000000076 -1646.05855185 9 1.640796896614e+03 -7.132369556537e+03 2.217382187133e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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) PT85421.300S Mon Nov 22 11:35:31 2021 -7.80170189e-01 -4.88418580e-01 -1.81842681e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0585519 2.05E-9 2.193E-6 0.2540191,-4.4826602,4.2286411,-11.9735356,1.2398388,1.4868401 C01 [X(C14H12Cl2N2O1)] -0.6229081 -0.8493773 -1.7448318 -0.000001189 -0.000001396 -0.000002018 0.000000041 0.000002796 -0.000002947 0.000004910 -0.000002144 0.000002113 -0.000010056 -0.000002147 0.000000470 0.000004518 -0.000000881 0.000001730 0.000003330 0.000001261 0.000003148 0.000005448 -0.000001874 -0.000000736 -0.000003747 0.000003442 0.000001704 -0.000001354 0.000001175 0.000000195 -0.000000762 0.000001385 0.000000178 -0.000000046 0.000000227 -0.000000084 0.000003231 -0.000001650 -0.000000979 -0.000000651 -0.000001537 0.000002899 -0.000000163 0.000000279 -0.000003417 0.000000446 0.000001746 -0.000001764 -0.000003217 0.000002367 -0.000001098 0.000002444 0.000000693 0.000001033 0.000000143 -0.000000005 -0.000001942 -0.000002842 0.000001496 -0.000000988 -0.000000545 -0.000000656 0.000000426 -0.000000234 -0.000001078 -0.000001171 -0.000000313 0.000000914 -0.000000840 0.000001307 0.000001118 -0.000000109 0.000001332 -0.000001566 0.000001068 -0.000001504 0.000001669 -0.000001231 -0.000000866 0.000002102 -0.000002174 0.000002282 0.000000918 -0.000000057 0.000002376 -0.000000432 0.000000932 -0.000002111 -0.000002891 0.000001653 -0.000000261 -0.000002969 0.000002849 -0.000001945 -0.000002366 0.000001155 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization pyrifenox_E CONF4 water EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_E CONF4 water 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 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 14.2400000 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF4/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 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7606 1.7618 1.4046 1.435 1.2788 1.3392 1.3424 1.5138 1.5141 1.0881 1.0933 1.4921 1.3987 1.399 1.3949 1.3967 1.3926 1.3897 1.0837 1.3916 1.0844 1.0859 1.3889 1.0814 1.3907 1.0819 1.3912 1.0833 1.085 1.0932 1.0902 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5217 113.1843 117.2166 109.6368 110.3125 107.8225 110.7731 109.7228 108.5143 127.048 115.9555 116.985 122.8369 119.2287 117.8425 121.9882 120.264 117.6432 120.6544 117.4803 121.8529 121.6785 118.8762 119.4452 119.0425 120.1761 120.7791 124.1127 116.432 119.4551 118.2394 120.6997 121.0594 118.4936 120.7142 120.7919 118.7695 119.3473 121.8825 118.6944 121.155 120.1505 123.2875 116.4133 120.299 110.7612 105.2809 110.8297 109.8663 110.144 109.8544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 -179.3252 -60.9089 -179.6149 61.6576 0.1953 -178.526 0.5934 -179.262 -0.6372 179.5381 -111.3271 67.3827 10.9229 -170.3673 129.261 -52.0292 -88.7046 87.4887 149.3204 -34.4863 29.5336 -154.2731 76.2097 -107.3526 -102.645 73.7926 -1.1681 177.5212 -177.6524 1.0369 -177.8651 2.2326 -1.2499 178.8478 176.1509 -3.3059 -0.1377 -179.5944 -176.5716 3.2797 -0.2162 179.6352 178.4078 -1.1472 -0.3212 -179.8762 0.74 -179.4632 -179.3583 0.4386 0.0945 -179.8169 179.5479 -0.3636 -179.9268 -0.2253 -0.3734 179.328 179.7203 0.0206 -0.0763 -179.7761 0.3076 -179.8743 -179.7801 0.0381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00397 0.00492 0.00730 0.01230 0.01492 0.01546 0.01687 0.01695 0.01756 0.01888 0.02078 0.02274 0.02430 0.02469 0.02637 0.02735 0.02775 0.02954 0.03017 0.03521 0.03649 0.03843 0.04899 0.05291 0.05671 0.07965 0.08319 0.08362 0.10822 0.11276 0.11831 0.11898 0.12343 0.12368 0.12810 0.13008 0.13315 0.15327 0.15365 0.17335 0.17668 0.17793 0.17995 0.18288 0.18619 0.19114 0.19472 0.19638 0.20520 0.20641 0.22666 0.22790 0.24002 0.25034 0.25441 0.27922 0.28762 0.29644 0.31671 0.32866 0.33175 0.33585 0.34051 0.34112 0.34416 0.35126 0.35147 0.35413 0.35761 0.35874 0.35986 0.36333 0.36443 0.37980 0.41796 0.41809 0.43191 0.43879 0.46371 0.46755 0.47322 0.48874 0.49370 0.50556 0.53602 0.92816 Angle between quadratic step and forces= 74.14 degrees. 1 2 0.00015416 0.00000001 0.00000001 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 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 3.32699 3.32930 2.65427 2.71184 2.41649 2.53065 2.53675 2.86070 2.86130 2.05614 2.06604 2.81963 2.64307 2.64378 2.63597 2.63947 2.63158 2.62615 2.04796 2.62974 2.04927 2.05206 2.62460 2.04355 2.62809 2.04448 2.62896 2.04720 2.05030 2.06586 2.06016 2.06604 1.91151 1.97544 2.04582 1.91352 1.92532 1.88186 1.93335 1.91502 1.89393 2.21741 2.02381 2.04177 2.14391 2.08093 2.05674 2.12910 2.09900 2.05326 2.10582 2.05042 2.12673 2.12369 2.07478 2.08471 2.07768 2.09747 2.10799 2.16618 2.03212 2.08488 2.06367 2.10661 2.11288 2.06810 2.10686 2.10822 2.07292 2.08300 2.12725 2.07161 2.11455 2.09702 2.15177 2.03179 2.09961 1.93315 1.83750 1.93434 1.91753 1.92238 1.91732 -3.12982 -1.06306 -3.13487 1.07613 0.00341 -3.11587 0.01036 -3.12871 -0.01112 3.13353 -1.94302 1.17605 0.19064 -2.97347 2.25603 -0.90808 -1.54819 1.52697 2.60613 -0.60190 0.51546 -2.69257 1.33011 -1.87366 -1.79149 1.28792 -0.02039 3.09833 -3.10062 0.01810 -3.10433 0.03897 -0.02182 3.12148 3.07441 -0.05770 -0.00240 -3.13451 -3.08176 0.05724 -0.00377 3.13523 3.11380 -0.02002 -0.00561 -3.13943 0.01292 -3.13222 -3.13039 0.00765 0.00165 -3.13840 3.13370 -0.00635 -3.14031 -0.00393 -0.00652 3.12986 3.13671 0.00036 -0.00133 -3.13768 0.00537 -3.13940 -3.13775 0.00066 -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 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -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 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 -0.00001 -0.00000 0.00007 0.00015 0.00015 0.00015 0.00004 0.00004 0.00002 -0.00000 0.00000 -0.00001 -0.00013 -0.00012 -0.00010 -0.00010 -0.00012 -0.00011 0.00004 0.00003 0.00001 0.00001 0.00002 0.00001 0.00007 0.00007 0.00007 0.00006 -0.00004 -0.00003 -0.00003 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 3.32698 3.32930 2.65430 2.71183 2.41649 2.53065 2.53675 2.86070 2.86130 2.05613 2.06605 2.81964 2.64307 2.64378 2.63596 2.63947 2.63158 2.62615 2.04796 2.62974 2.04927 2.05206 2.62459 2.04355 2.62809 2.04448 2.62895 2.04720 2.05030 2.06586 2.06016 2.06604 1.91152 1.97543 2.04581 1.91353 1.92533 1.88184 1.93336 1.91503 1.89393 2.21743 2.02380 2.04176 2.14391 2.08093 2.05674 2.12910 2.09899 2.05327 2.10581 2.05043 2.12673 2.12369 2.07478 2.08471 2.07768 2.09748 2.10799 2.16618 2.03212 2.08488 2.06367 2.10660 2.11288 2.06810 2.10686 2.10821 2.07292 2.08301 2.12725 2.07161 2.11455 2.09702 2.15178 2.03179 2.09961 1.93315 1.83751 1.93435 1.91752 1.92237 1.91732 -3.12975 -1.06291 -3.13472 1.07628 0.00345 -3.11583 0.01038 -3.12871 -0.01112 3.13352 -1.94315 1.17593 0.19054 -2.97357 2.25591 -0.90819 -1.54815 1.52700 2.60615 -0.60189 0.51548 -2.69256 1.33018 -1.87359 -1.79143 1.28799 -0.02042 3.09830 -3.10065 0.01808 -3.10431 0.03898 -0.02180 3.12149 3.07441 -0.05769 -0.00240 -3.13450 -3.08177 0.05724 -0.00380 3.13522 3.11382 -0.02001 -0.00560 -3.13943 0.01291 -3.13223 -3.13038 0.00766 0.00166 -3.13838 3.13371 -0.00634 -3.14031 -0.00392 -0.00652 3.12987 3.13671 0.00035 -0.00133 -3.13769 0.00535 -3.13940 -3.13777 0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000784 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.751962e-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 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7606 1.7618 1.4046 1.435 1.2788 1.3392 1.3424 1.5138 1.5141 1.0881 1.0933 1.4921 1.3987 1.399 1.3949 1.3967 1.3926 1.3897 1.0837 1.3916 1.0844 1.0859 1.3889 1.0814 1.3907 1.0819 1.3912 1.0833 1.085 1.0932 1.0902 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5217 113.1843 117.2166 109.6368 110.3125 107.8225 110.7731 109.7228 108.5143 127.048 115.9555 116.985 122.8369 119.2287 117.8425 121.9882 120.264 117.6432 120.6544 117.4803 121.8529 121.6785 118.8762 119.4452 119.0425 120.1761 120.7791 124.1127 116.432 119.4551 118.2394 120.6997 121.0594 118.4936 120.7142 120.7919 118.7695 119.3473 121.8825 118.6944 121.155 120.1505 123.2875 116.4133 120.299 110.7612 105.2809 110.8297 109.8663 110.144 109.8544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 -179.3252 -60.9089 -179.6149 61.6576 0.1953 -178.526 0.5934 -179.262 -0.6372 179.5381 -111.3271 67.3827 10.9229 -170.3673 129.261 -52.0292 -88.7046 87.4887 149.3204 -34.4863 29.5336 -154.2731 76.2097 -107.3526 -102.645 73.7926 -1.1681 177.5212 -177.6524 1.0369 -177.8651 2.2326 -1.2499 178.8478 176.1509 -3.3059 -0.1377 -179.5944 -176.5716 3.2797 -0.2162 179.6352 178.4078 -1.1472 -0.3212 -179.8762 0.74 -179.4632 -179.3583 0.4386 0.0945 -179.8169 179.5479 -0.3636 -179.9268 -0.2253 -0.3734 179.328 179.7203 0.0206 -0.0763 -179.7761 0.3076 -179.8743 -179.7801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 525 A 506 A 506 814 525 76 76 1628.1593239367 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 -0.0349884056 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.406324 0.000000 4.338543 8.102248 0.000000 3.377960 6.734078 1.404577 0.000000 4.039277 8.309809 5.035319 5.054432 0.000000 3.965122 6.821472 2.745027 2.501884 3.782537 0.000000 3.116439 6.040660 2.241040 1.278752 4.456767 1.513818 0.000000 2.750781 4.549873 3.619969 2.351953 5.030779 2.562772 1.492083 0.000000 3.555268 6.869977 3.708696 3.454753 2.417076 1.514135 2.474837 3.103475 0.000000 1.760567 4.008040 4.429222 3.155303 4.905844 3.538826 2.538856 1.398653 3.540951 0.000000 4.033478 4.013867 4.543837 3.336104 6.137467 3.253121 2.494434 1.399028 3.987767 2.396098 0.000000 3.771180 6.190283 4.972749 4.462115 2.797844 2.544806 3.314184 3.341902 1.394893 3.515354 3.977464 0.000000 3.692403 7.892825 3.807912 3.883934 1.339161 2.524921 3.282214 4.098160 1.396747 4.285218 5.189138 2.388414 0.000000 2.702132 2.718128 5.774617 4.448348 5.919563 4.736427 3.820094 2.439524 4.656651 1.392573 2.787589 4.280212 5.468467 0.000000 4.542437 2.727581 5.859989 4.575491 6.987573 4.521567 3.786381 2.435280 5.008433 2.782715 1.389701 4.672657 6.210721 2.429712 0.000000 3.993655 1.761791 6.355573 5.002301 6.871323 5.112602 4.278993 2.788089 5.266655 2.387155 2.389438 4.784456 6.306544 1.388876 1.390727 0.000000 4.091333 6.697577 5.987744 5.529208 2.405687 3.807725 4.493315 4.440291 2.401446 4.238844 5.161656 1.391597 2.718576 4.825449 5.665038 5.496653 0.000000 4.192742 7.749575 5.967338 5.734482 1.342389 4.247962 4.920399 5.140815 2.736721 4.853982 6.096967 2.393951 2.289043 5.607397 6.726934 6.491009 1.391184 0.000000 5.075927 8.934612 1.435045 2.319329 6.119772 4.175824 3.477230 4.668908 5.077466 5.332621 5.568613 6.335158 5.000703 6.620221 6.809685 7.242627 7.276082 7.137583 0.000000 4.684122 7.859493 2.330510 2.669034 4.016718 1.088062 2.149208 3.475911 2.155248 4.470695 4.151786 3.386605 2.692172 5.733984 5.482849 6.132799 4.530434 4.735568 3.722178 0.000000 4.673440 6.580793 3.570766 3.213724 4.537524 1.093303 2.121341 2.743430 2.145978 3.877017 2.940067 2.686103 3.382941 4.867488 4.147267 4.952301 4.058328 4.772902 4.968488 1.770501 0.000000 4.892893 4.868932 4.462070 3.459911 6.542085 3.183101 2.674729 2.143858 4.217620 3.377972 1.083731 4.355254 5.467854 3.871281 2.141606 3.373190 5.661155 6.595193 5.500183 3.913181 2.635461 0.000000 4.193171 5.529252 5.354465 4.680195 3.882264 2.764660 3.424854 3.141469 2.154628 3.463192 3.396319 1.084429 3.380465 4.001096 3.943310 4.199349 2.158013 3.386251 6.734120 3.723854 2.497808 3.730952 0.000000 4.063757 8.576610 3.195805 3.626219 2.065712 2.718820 3.357227 4.460401 2.149828 4.767529 5.601406 3.376870 1.085901 6.063361 6.745834 6.919224 3.804236 3.260133 4.252344 2.491844 3.707703 5.780925 4.286469 0.000000 2.828702 2.862242 6.516857 5.229506 6.174826 5.583992 4.692483 3.418005 5.296748 2.155540 3.868951 4.837619 5.931541 1.081400 3.410293 2.155962 5.106514 5.771640 7.281645 6.564861 5.802919 4.952613 4.675388 6.556739 0.000000 5.624183 2.872741 6.653577 5.422589 7.914091 5.264831 4.647519 3.415202 5.843679 3.864605 2.153513 5.449404 7.114614 3.408688 1.081893 2.155250 6.461842 7.606406 7.586712 6.178886 4.715531 2.475085 4.594491 7.652146 4.302851 0.000000 4.706636 6.515014 6.978666 6.412584 3.373283 4.700107 5.322212 5.029933 3.394207 4.705788 5.574221 2.161028 3.801140 5.001604 5.838705 5.558417 1.083332 2.150108 8.271038 5.491949 4.786356 6.125003 2.507011 4.886452 5.171892 6.549777 0.000000 4.863673 8.340899 6.947862 6.727023 2.067596 5.331778 5.958769 6.105995 3.821391 5.668359 7.061843 3.383736 3.258558 6.291085 7.588043 7.223000 2.153038 1.084970 8.053133 5.793290 5.846325 7.612605 4.294840 4.126253 6.297846 8.464029 2.482694 0.000000 4.652730 8.858376 2.089651 2.595080 6.053259 4.654658 3.791934 4.805568 5.318042 5.188063 5.856445 6.515117 5.088822 6.439064 6.991538 7.220406 7.313466 7.069210 1.093204 4.354726 5.543847 5.978689 6.990246 4.365857 6.962018 7.850609 8.291517 7.904699 0.000000 5.907997 9.940294 2.018045 3.232106 6.342707 4.643738 4.250140 5.567650 5.494893 6.266810 6.455305 6.835567 5.252242 7.593366 7.747397 8.224916 7.731879 7.472981 1.090191 3.964142 5.441858 6.298749 7.309059 4.353452 8.250993 8.503370 8.770309 8.360595 1.787071 0.000000 5.603290 8.875715 2.090564 2.602100 7.033363 4.643575 3.790879 4.820830 5.736776 5.590668 5.505294 6.919460 5.861283 6.775191 6.698747 7.236546 7.965120 7.968628 1.093300 4.259099 5.265338 5.337564 7.171614 5.197783 7.496179 7.374580 8.914460 8.920331 1.792654 1.787019 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117685 0.2279546 0.1791020 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= 506 RedAO= T EigKep= 1.13D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.23D-07 NBFU= 504 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= 520 519 519 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05855185100 -1646.05855185099 0.000000000011 -1646.05855185 2 1.640796896560e+03 -7.132369555506e+03 2.217382186156e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 9554 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= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.61D+02 5.05D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 4.11D+01 8.56D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.69D-01 4.94D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 2.30D-03 3.76D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 7.81D-06 2.81D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.81D-08 1.27D-05. 47 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 2.88D-11 4.51D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 3.56D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 604 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.094 -37.730 286.084 36.684 30.655 259.733 364.636 -39.378 298.014 43.604 37.358 288.697 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52669S Mon Nov 22 12:12:10 2021 -7.80170060e-01 -4.88418724e-01 -1.81842675e+00 3.46094286e+02 -3.77297164e+01 2.86084480e+02 3.66836171e+01 3.06553639e+01 2.59733209e+02 -9.6375 -3.4408 0.0017 0.0019 0.0025 6.5000 13.8572 34.6966 41.0223 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 11.9921 34.6687 41.0060 48.4807 61.3378 86.1175 101.8771 148.9863 170.1985 179.0048 193.7177 206.9119 248.0714 291.4356 321.4563 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0.035015 0.080626 25 0.107441e+01 0.031172 0.071776 26 0.106306e+01 0.026558 0.061153 0.100000e+01 0.000000 0.000000 0.198174e+09 8.297047 19.104657 0.669371e+07 6.825667 15.716679 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0585519 1.116E-9 2.193E-6 0.2322718 0.2497373 -1645.8088145 -1645.8078703 -1645.8750677 0.2540195,-4.4826607,4.2286412,-11.9735351,1.2398388,1.4868403 C01 [X(C14H12Cl2N2O1)] -0.6229079 -0.8493774 -1.7448317 -0.3620451 -0.2848446 -0.2979621 -0.2862256 -0.3406116 -0.3568263 -0.3405211 -0.3530667 -0.5649587 -1.1664793 -0.1785745 0.1422673 -0.1502847 -0.127146 -0.005805 0.1820997 0.0033832 -0.1579537 -2.2165284 0.7318206 -0.4471305 -0.1896826 -0.4682826 0.0820548 0.20436 0.000281 -0.443409 1.1115823 -0.4205043 0.2421024 0.4526405 -0.5589659 0.1856638 -0.3564122 0.4252827 -0.3714998 -0.5890549 -0.107591 -0.1110509 -0.0836823 -0.5577825 -0.0759748 -0.0904285 -0.1153004 -0.4855181 -0.1280962 0.0247485 0.0014769 0.1427096 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0.000001746 -0.000001764 -0.000003218 0.000002366 -0.000001098 0.000002442 0.000000696 0.000001033 0.000000143 -0.000000007 -0.000001943 -0.000002842 0.000001497 -0.000000988 -0.000000546 -0.000000655 0.000000426 -0.000000234 -0.000001078 -0.000001172 -0.000000313 0.000000914 -0.000000840 0.000001306 0.000001118 -0.000000109 0.000001328 -0.000001564 0.000001067 -0.000001505 0.000001670 -0.000001231 -0.000000866 0.000002102 -0.000002174 0.000002281 0.000000918 -0.000000056 0.000002375 -0.000000431 0.000000933 -0.000002111 -0.000002891 0.000001653 -0.000000261 -0.000002969 0.000002849 -0.000001945 -0.000002367 0.000001156 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF4/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_E CONF4 water 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 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 14.2400000 14.2400000 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 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 525 A 506 A 506 814 525 76 76 1628.1593239367 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 -0.0349884056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.406324 0.000000 4.338543 8.102248 0.000000 3.377960 6.734078 1.404577 0.000000 4.039277 8.309809 5.035319 5.054432 0.000000 3.965122 6.821472 2.745027 2.501884 3.782537 0.000000 3.116439 6.040660 2.241040 1.278752 4.456767 1.513818 0.000000 2.750781 4.549873 3.619969 2.351953 5.030779 2.562772 1.492083 0.000000 3.555268 6.869977 3.708696 3.454753 2.417076 1.514135 2.474837 3.103475 0.000000 1.760567 4.008040 4.429222 3.155303 4.905844 3.538826 2.538856 1.398653 3.540951 0.000000 4.033478 4.013867 4.543837 3.336104 6.137467 3.253121 2.494434 1.399028 3.987767 2.396098 0.000000 3.771180 6.190283 4.972749 4.462115 2.797844 2.544806 3.314184 3.341902 1.394893 3.515354 3.977464 0.000000 3.692403 7.892825 3.807912 3.883934 1.339161 2.524921 3.282214 4.098160 1.396747 4.285218 5.189138 2.388414 0.000000 2.702132 2.718128 5.774617 4.448348 5.919563 4.736427 3.820094 2.439524 4.656651 1.392573 2.787589 4.280212 5.468467 0.000000 4.542437 2.727581 5.859989 4.575491 6.987573 4.521567 3.786381 2.435280 5.008433 2.782715 1.389701 4.672657 6.210721 2.429712 0.000000 3.993655 1.761791 6.355573 5.002301 6.871323 5.112602 4.278993 2.788089 5.266655 2.387155 2.389438 4.784456 6.306544 1.388876 1.390727 0.000000 4.091333 6.697577 5.987744 5.529208 2.405687 3.807725 4.493315 4.440291 2.401446 4.238844 5.161656 1.391597 2.718576 4.825449 5.665038 5.496653 0.000000 4.192742 7.749575 5.967338 5.734482 1.342389 4.247962 4.920399 5.140815 2.736721 4.853982 6.096967 2.393951 2.289043 5.607397 6.726934 6.491009 1.391184 0.000000 5.075927 8.934612 1.435045 2.319329 6.119772 4.175824 3.477230 4.668908 5.077466 5.332621 5.568613 6.335158 5.000703 6.620221 6.809685 7.242627 7.276082 7.137583 0.000000 4.684122 7.859493 2.330510 2.669034 4.016718 1.088062 2.149208 3.475911 2.155248 4.470695 4.151786 3.386605 2.692172 5.733984 5.482849 6.132799 4.530434 4.735568 3.722178 0.000000 4.673440 6.580793 3.570766 3.213724 4.537524 1.093303 2.121341 2.743430 2.145978 3.877017 2.940067 2.686103 3.382941 4.867488 4.147267 4.952301 4.058328 4.772902 4.968488 1.770501 0.000000 4.892893 4.868932 4.462070 3.459911 6.542085 3.183101 2.674729 2.143858 4.217620 3.377972 1.083731 4.355254 5.467854 3.871281 2.141606 3.373190 5.661155 6.595193 5.500183 3.913181 2.635461 0.000000 4.193171 5.529252 5.354465 4.680195 3.882264 2.764660 3.424854 3.141469 2.154628 3.463192 3.396319 1.084429 3.380465 4.001096 3.943310 4.199349 2.158013 3.386251 6.734120 3.723854 2.497808 3.730952 0.000000 4.063757 8.576610 3.195805 3.626219 2.065712 2.718820 3.357227 4.460401 2.149828 4.767529 5.601406 3.376870 1.085901 6.063361 6.745834 6.919224 3.804236 3.260133 4.252344 2.491844 3.707703 5.780925 4.286469 0.000000 2.828702 2.862242 6.516857 5.229506 6.174826 5.583992 4.692483 3.418005 5.296748 2.155540 3.868951 4.837619 5.931541 1.081400 3.410293 2.155962 5.106514 5.771640 7.281645 6.564861 5.802919 4.952613 4.675388 6.556739 0.000000 5.624183 2.872741 6.653577 5.422589 7.914091 5.264831 4.647519 3.415202 5.843679 3.864605 2.153513 5.449404 7.114614 3.408688 1.081893 2.155250 6.461842 7.606406 7.586712 6.178886 4.715531 2.475085 4.594491 7.652146 4.302851 0.000000 4.706636 6.515014 6.978666 6.412584 3.373283 4.700107 5.322212 5.029933 3.394207 4.705788 5.574221 2.161028 3.801140 5.001604 5.838705 5.558417 1.083332 2.150108 8.271038 5.491949 4.786356 6.125003 2.507011 4.886452 5.171892 6.549777 0.000000 4.863673 8.340899 6.947862 6.727023 2.067596 5.331778 5.958769 6.105995 3.821391 5.668359 7.061843 3.383736 3.258558 6.291085 7.588043 7.223000 2.153038 1.084970 8.053133 5.793290 5.846325 7.612605 4.294840 4.126253 6.297846 8.464029 2.482694 0.000000 4.652730 8.858376 2.089651 2.595080 6.053259 4.654658 3.791934 4.805568 5.318042 5.188063 5.856445 6.515117 5.088822 6.439064 6.991538 7.220406 7.313466 7.069210 1.093204 4.354726 5.543847 5.978689 6.990246 4.365857 6.962018 7.850609 8.291517 7.904699 0.000000 5.907997 9.940294 2.018045 3.232106 6.342707 4.643738 4.250140 5.567650 5.494893 6.266810 6.455305 6.835567 5.252242 7.593366 7.747397 8.224916 7.731879 7.472981 1.090191 3.964142 5.441858 6.298749 7.309059 4.353452 8.250993 8.503370 8.770309 8.360595 1.787071 0.000000 5.603290 8.875715 2.090564 2.602100 7.033363 4.643575 3.790879 4.820830 5.736776 5.590668 5.505294 6.919460 5.861283 6.775191 6.698747 7.236546 7.965120 7.968628 1.093300 4.259099 5.265338 5.337564 7.171614 5.197783 7.496179 7.374580 8.914460 8.920331 1.792654 1.787019 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117685 0.2279546 0.1791020 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= 506 RedAO= T EigKep= 1.13D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.23D-07 NBFU= 504 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= 520 519 519 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05855185081 -1646.05855185087 -0.000000000064 -1646.05855185 2 1.640796896575e+03 -7.132369555978e+03 2.217382186612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. PT930.800S Mon Nov 22 12:12:54 2021 GINC-CIBELES2-305 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0585519 RMSD=1.851e-10 Dipole=-0.6229079,-0.8493774,-1.7448317 Quadrupole=0.2540195,-4.4826607,4.2286412,-11.9735351,1.2398388,1.4868403 PG=C01 [X(C14H12Cl2N2O1)] 0 0.1785065807 0.400266005 2.0116725361 0 -4.5682182084 -1.6512526797 0.43426512 0 3.492412822 -1.2266241754 -0.267409095 0 2.1532426246 -1.5105262394 0.0470092089 0 1.9166394048 3.5372483861 0.1531803049 0 1.640243099 0.2349018834 -1.6704700073 0 1.3193546587 -0.8104637857 -0.6236240548 0 -0.1223441743 -1.038040332 -0.3137436814 0 1.2686912961 1.6072723875 -1.1497450584 0 -0.7409540803 -0.5299528458 0.8331645958 0 -0.9189351388 -1.7257758165 -1.2355584806 0 -0.0063627581 2.1445093802 -1.3267762581 0 2.1853883372 2.3475034375 -0.3996612356 0 -2.0998801624 -0.7119038661 1.0770341491 0 -2.2767041519 -1.9279073863 -1.0190500795 0 -2.8472593318 -1.4145380358 0.1407082326 0 -0.3058843262 3.3766157768 -0.7534155818 0 0.6810491437 4.0313105848 -0.0235315394 0 4.3565144789 -2.0634276822 0.5151777406 0 2.6952545939 0.1945854953 -1.9335359235 0 1.0510028471 0.0068502364 -2.5627144162 0 -0.4605342716 -2.1101213789 -2.1392293585 0 -0.7524130658 1.6014622013 -1.8964214755 0 3.1846245094 1.9541923129 -0.2383698314 0 -2.5594568773 -0.3091756984 1.9692366751 0 -2.8763601101 -2.4695623173 -1.7384354861 0 -1.2859473351 3.8241068747 -0.8667147112 0 0.4751326151 4.9921806234 0.4363466521 0 4.2124397811 -1.8782066008 1.5828999569 0 5.368973507 -1.7831211547 0.2238521304 0 4.1840673417 -3.1192042196 0.2895600382 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF4/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 pyrifenox_E CONF4 water 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 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 14.2400000 14.2400000 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 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 525 A 506 A 506 814 525 76 76 1628.1593239367 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 -0.0349884056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.406324 0.000000 4.338543 8.102248 0.000000 3.377960 6.734078 1.404577 0.000000 4.039277 8.309809 5.035319 5.054432 0.000000 3.965122 6.821472 2.745027 2.501884 3.782537 0.000000 3.116439 6.040660 2.241040 1.278752 4.456767 1.513818 0.000000 2.750781 4.549873 3.619969 2.351953 5.030779 2.562772 1.492083 0.000000 3.555268 6.869977 3.708696 3.454753 2.417076 1.514135 2.474837 3.103475 0.000000 1.760567 4.008040 4.429222 3.155303 4.905844 3.538826 2.538856 1.398653 3.540951 0.000000 4.033478 4.013867 4.543837 3.336104 6.137467 3.253121 2.494434 1.399028 3.987767 2.396098 0.000000 3.771180 6.190283 4.972749 4.462115 2.797844 2.544806 3.314184 3.341902 1.394893 3.515354 3.977464 0.000000 3.692403 7.892825 3.807912 3.883934 1.339161 2.524921 3.282214 4.098160 1.396747 4.285218 5.189138 2.388414 0.000000 2.702132 2.718128 5.774617 4.448348 5.919563 4.736427 3.820094 2.439524 4.656651 1.392573 2.787589 4.280212 5.468467 0.000000 4.542437 2.727581 5.859989 4.575491 6.987573 4.521567 3.786381 2.435280 5.008433 2.782715 1.389701 4.672657 6.210721 2.429712 0.000000 3.993655 1.761791 6.355573 5.002301 6.871323 5.112602 4.278993 2.788089 5.266655 2.387155 2.389438 4.784456 6.306544 1.388876 1.390727 0.000000 4.091333 6.697577 5.987744 5.529208 2.405687 3.807725 4.493315 4.440291 2.401446 4.238844 5.161656 1.391597 2.718576 4.825449 5.665038 5.496653 0.000000 4.192742 7.749575 5.967338 5.734482 1.342389 4.247962 4.920399 5.140815 2.736721 4.853982 6.096967 2.393951 2.289043 5.607397 6.726934 6.491009 1.391184 0.000000 5.075927 8.934612 1.435045 2.319329 6.119772 4.175824 3.477230 4.668908 5.077466 5.332621 5.568613 6.335158 5.000703 6.620221 6.809685 7.242627 7.276082 7.137583 0.000000 4.684122 7.859493 2.330510 2.669034 4.016718 1.088062 2.149208 3.475911 2.155248 4.470695 4.151786 3.386605 2.692172 5.733984 5.482849 6.132799 4.530434 4.735568 3.722178 0.000000 4.673440 6.580793 3.570766 3.213724 4.537524 1.093303 2.121341 2.743430 2.145978 3.877017 2.940067 2.686103 3.382941 4.867488 4.147267 4.952301 4.058328 4.772902 4.968488 1.770501 0.000000 4.892893 4.868932 4.462070 3.459911 6.542085 3.183101 2.674729 2.143858 4.217620 3.377972 1.083731 4.355254 5.467854 3.871281 2.141606 3.373190 5.661155 6.595193 5.500183 3.913181 2.635461 0.000000 4.193171 5.529252 5.354465 4.680195 3.882264 2.764660 3.424854 3.141469 2.154628 3.463192 3.396319 1.084429 3.380465 4.001096 3.943310 4.199349 2.158013 3.386251 6.734120 3.723854 2.497808 3.730952 0.000000 4.063757 8.576610 3.195805 3.626219 2.065712 2.718820 3.357227 4.460401 2.149828 4.767529 5.601406 3.376870 1.085901 6.063361 6.745834 6.919224 3.804236 3.260133 4.252344 2.491844 3.707703 5.780925 4.286469 0.000000 2.828702 2.862242 6.516857 5.229506 6.174826 5.583992 4.692483 3.418005 5.296748 2.155540 3.868951 4.837619 5.931541 1.081400 3.410293 2.155962 5.106514 5.771640 7.281645 6.564861 5.802919 4.952613 4.675388 6.556739 0.000000 5.624183 2.872741 6.653577 5.422589 7.914091 5.264831 4.647519 3.415202 5.843679 3.864605 2.153513 5.449404 7.114614 3.408688 1.081893 2.155250 6.461842 7.606406 7.586712 6.178886 4.715531 2.475085 4.594491 7.652146 4.302851 0.000000 4.706636 6.515014 6.978666 6.412584 3.373283 4.700107 5.322212 5.029933 3.394207 4.705788 5.574221 2.161028 3.801140 5.001604 5.838705 5.558417 1.083332 2.150108 8.271038 5.491949 4.786356 6.125003 2.507011 4.886452 5.171892 6.549777 0.000000 4.863673 8.340899 6.947862 6.727023 2.067596 5.331778 5.958769 6.105995 3.821391 5.668359 7.061843 3.383736 3.258558 6.291085 7.588043 7.223000 2.153038 1.084970 8.053133 5.793290 5.846325 7.612605 4.294840 4.126253 6.297846 8.464029 2.482694 0.000000 4.652730 8.858376 2.089651 2.595080 6.053259 4.654658 3.791934 4.805568 5.318042 5.188063 5.856445 6.515117 5.088822 6.439064 6.991538 7.220406 7.313466 7.069210 1.093204 4.354726 5.543847 5.978689 6.990246 4.365857 6.962018 7.850609 8.291517 7.904699 0.000000 5.907997 9.940294 2.018045 3.232106 6.342707 4.643738 4.250140 5.567650 5.494893 6.266810 6.455305 6.835567 5.252242 7.593366 7.747397 8.224916 7.731879 7.472981 1.090191 3.964142 5.441858 6.298749 7.309059 4.353452 8.250993 8.503370 8.770309 8.360595 1.787071 0.000000 5.603290 8.875715 2.090564 2.602100 7.033363 4.643575 3.790879 4.820830 5.736776 5.590668 5.505294 6.919460 5.861283 6.775191 6.698747 7.236546 7.965120 7.968628 1.093300 4.259099 5.265338 5.337564 7.171614 5.197783 7.496179 7.374580 8.914460 8.920331 1.792654 1.787019 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117685 0.2279546 0.1791020 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= 506 RedAO= T EigKep= 1.13D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.23D-07 NBFU= 504 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= 520 519 519 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05855185081 -1646.05855185 1 1.640796896598e+03 -7.132369555982e+03 2.217382186594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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 4.8917 253.46 0.0361 0.000 72 77 -0.14097 72 79 -0.15345 73 77 0.10926 73 78 0.13033 73 79 0.11246 74 77 0.20082 76 77 0.48141 76 78 0.21197 76 79 -0.23362 -1645.87878379 2 Singlet-A 4.9180 252.10 0.0308 0.000 72 78 0.13726 73 78 0.45417 74 78 -0.29972 76 77 -0.17625 76 78 0.28855 76 79 0.13457 3 Singlet-A 4.9939 248.27 0.0668 0.000 74 77 -0.24442 74 78 -0.10924 75 77 -0.27655 76 77 0.43205 76 78 -0.16525 76 79 0.29923 4 Singlet-A 5.0712 244.49 0.0677 0.000 73 78 -0.20995 74 77 -0.16497 74 78 0.22318 75 78 -0.14636 76 78 0.53924 76 79 0.14772 5 Singlet-A 5.2065 238.13 0.0294 0.000 73 80 0.19212 74 77 -0.29428 75 77 0.49138 75 78 -0.23155 6 Singlet-A 5.2370 236.75 0.0214 0.000 72 80 0.10272 73 77 0.28808 73 80 0.33301 74 77 -0.13028 74 80 -0.24299 75 77 -0.20575 75 78 0.22256 76 79 -0.18973 76 80 0.16938 7 Singlet-A 5.2771 234.95 0.0383 0.000 71 77 -0.10565 71 80 -0.11868 72 77 -0.12855 73 78 -0.10103 74 77 -0.20146 75 77 0.18888 75 78 0.52757 76 79 0.10194 76 80 -0.14512 8 Singlet-A 5.3380 232.27 0.0214 0.000 72 79 -0.18592 73 77 0.16213 73 80 0.11751 74 77 0.25988 75 79 -0.26776 76 79 0.47287 76 80 0.10406 9 Singlet-A 5.4190 228.80 0.0078 0.000 72 77 -0.15305 72 78 0.13158 73 78 0.31374 74 77 -0.17537 74 78 0.43543 75 79 -0.11387 76 78 -0.13517 76 80 -0.23495 10 Singlet-A 5.4675 226.76 0.0605 0.000 72 77 0.21415 73 77 -0.21595 73 78 0.19318 74 78 0.31934 74 79 0.12234 75 77 0.14251 75 78 0.15544 75 79 0.14748 76 80 0.38721 PT21490.900S Mon Nov 22 12:27:55 2021 GINC-CIBELES2-305 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0585519 RMSD=2.349e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 0.1785065807 0.400266005 2.0116725361 0 -4.5682182084 -1.6512526797 0.43426512 0 3.492412822 -1.2266241754 -0.267409095 0 2.1532426246 -1.5105262394 0.0470092089 0 1.9166394048 3.5372483861 0.1531803049 0 1.640243099 0.2349018834 -1.6704700073 0 1.3193546587 -0.8104637857 -0.6236240548 0 -0.1223441743 -1.038040332 -0.3137436814 0 1.2686912961 1.6072723875 -1.1497450584 0 -0.7409540803 -0.5299528458 0.8331645958 0 -0.9189351388 -1.7257758165 -1.2355584806 0 -0.0063627581 2.1445093802 -1.3267762581 0 2.1853883372 2.3475034375 -0.3996612356 0 -2.0998801624 -0.7119038661 1.0770341491 0 -2.2767041519 -1.9279073863 -1.0190500795 0 -2.8472593318 -1.4145380358 0.1407082326 0 -0.3058843262 3.3766157768 -0.7534155818 0 0.6810491437 4.0313105848 -0.0235315394 0 4.3565144789 -2.0634276822 0.5151777406 0 2.6952545939 0.1945854953 -1.9335359235 0 1.0510028471 0.0068502364 -2.5627144162 0 -0.4605342716 -2.1101213789 -2.1392293585 0 -0.7524130658 1.6014622013 -1.8964214755 0 3.1846245094 1.9541923129 -0.2383698314 0 -2.5594568773 -0.3091756984 1.9692366751 0 -2.8763601101 -2.4695623173 -1.7384354861 0 -1.2859473351 3.8241068747 -0.8667147112 0 0.4751326151 4.9921806234 0.4363466521 0 4.2124397811 -1.8782066008 1.5828999569 0 5.368973507 -1.7831211547 0.2238521304 0 4.1840673417 -3.1192042196 0.2895600382 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF4/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_E CONF4 water 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 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 14.2400000 14.2400000 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 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 979 A 865 A 865 1268 979 76 76 1628.1593239367 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 -0.0349884056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.406324 0.000000 4.338543 8.102248 0.000000 3.377960 6.734078 1.404577 0.000000 4.039277 8.309809 5.035319 5.054432 0.000000 3.965122 6.821472 2.745027 2.501884 3.782537 0.000000 3.116439 6.040660 2.241040 1.278752 4.456767 1.513818 0.000000 2.750781 4.549873 3.619969 2.351953 5.030779 2.562772 1.492083 0.000000 3.555268 6.869977 3.708696 3.454753 2.417076 1.514135 2.474837 3.103475 0.000000 1.760567 4.008040 4.429222 3.155303 4.905844 3.538826 2.538856 1.398653 3.540951 0.000000 4.033478 4.013867 4.543837 3.336104 6.137467 3.253121 2.494434 1.399028 3.987767 2.396098 0.000000 3.771180 6.190283 4.972749 4.462115 2.797844 2.544806 3.314184 3.341902 1.394893 3.515354 3.977464 0.000000 3.692403 7.892825 3.807912 3.883934 1.339161 2.524921 3.282214 4.098160 1.396747 4.285218 5.189138 2.388414 0.000000 2.702132 2.718128 5.774617 4.448348 5.919563 4.736427 3.820094 2.439524 4.656651 1.392573 2.787589 4.280212 5.468467 0.000000 4.542437 2.727581 5.859989 4.575491 6.987573 4.521567 3.786381 2.435280 5.008433 2.782715 1.389701 4.672657 6.210721 2.429712 0.000000 3.993655 1.761791 6.355573 5.002301 6.871323 5.112602 4.278993 2.788089 5.266655 2.387155 2.389438 4.784456 6.306544 1.388876 1.390727 0.000000 4.091333 6.697577 5.987744 5.529208 2.405687 3.807725 4.493315 4.440291 2.401446 4.238844 5.161656 1.391597 2.718576 4.825449 5.665038 5.496653 0.000000 4.192742 7.749575 5.967338 5.734482 1.342389 4.247962 4.920399 5.140815 2.736721 4.853982 6.096967 2.393951 2.289043 5.607397 6.726934 6.491009 1.391184 0.000000 5.075927 8.934612 1.435045 2.319329 6.119772 4.175824 3.477230 4.668908 5.077466 5.332621 5.568613 6.335158 5.000703 6.620221 6.809685 7.242627 7.276082 7.137583 0.000000 4.684122 7.859493 2.330510 2.669034 4.016718 1.088062 2.149208 3.475911 2.155248 4.470695 4.151786 3.386605 2.692172 5.733984 5.482849 6.132799 4.530434 4.735568 3.722178 0.000000 4.673440 6.580793 3.570766 3.213724 4.537524 1.093303 2.121341 2.743430 2.145978 3.877017 2.940067 2.686103 3.382941 4.867488 4.147267 4.952301 4.058328 4.772902 4.968488 1.770501 0.000000 4.892893 4.868932 4.462070 3.459911 6.542085 3.183101 2.674729 2.143858 4.217620 3.377972 1.083731 4.355254 5.467854 3.871281 2.141606 3.373190 5.661155 6.595193 5.500183 3.913181 2.635461 0.000000 4.193171 5.529252 5.354465 4.680195 3.882264 2.764660 3.424854 3.141469 2.154628 3.463192 3.396319 1.084429 3.380465 4.001096 3.943310 4.199349 2.158013 3.386251 6.734120 3.723854 2.497808 3.730952 0.000000 4.063757 8.576610 3.195805 3.626219 2.065712 2.718820 3.357227 4.460401 2.149828 4.767529 5.601406 3.376870 1.085901 6.063361 6.745834 6.919224 3.804236 3.260133 4.252344 2.491844 3.707703 5.780925 4.286469 0.000000 2.828702 2.862242 6.516857 5.229506 6.174826 5.583992 4.692483 3.418005 5.296748 2.155540 3.868951 4.837619 5.931541 1.081400 3.410293 2.155962 5.106514 5.771640 7.281645 6.564861 5.802919 4.952613 4.675388 6.556739 0.000000 5.624183 2.872741 6.653577 5.422589 7.914091 5.264831 4.647519 3.415202 5.843679 3.864605 2.153513 5.449404 7.114614 3.408688 1.081893 2.155250 6.461842 7.606406 7.586712 6.178886 4.715531 2.475085 4.594491 7.652146 4.302851 0.000000 4.706636 6.515014 6.978666 6.412584 3.373283 4.700107 5.322212 5.029933 3.394207 4.705788 5.574221 2.161028 3.801140 5.001604 5.838705 5.558417 1.083332 2.150108 8.271038 5.491949 4.786356 6.125003 2.507011 4.886452 5.171892 6.549777 0.000000 4.863673 8.340899 6.947862 6.727023 2.067596 5.331778 5.958769 6.105995 3.821391 5.668359 7.061843 3.383736 3.258558 6.291085 7.588043 7.223000 2.153038 1.084970 8.053133 5.793290 5.846325 7.612605 4.294840 4.126253 6.297846 8.464029 2.482694 0.000000 4.652730 8.858376 2.089651 2.595080 6.053259 4.654658 3.791934 4.805568 5.318042 5.188063 5.856445 6.515117 5.088822 6.439064 6.991538 7.220406 7.313466 7.069210 1.093204 4.354726 5.543847 5.978689 6.990246 4.365857 6.962018 7.850609 8.291517 7.904699 0.000000 5.907997 9.940294 2.018045 3.232106 6.342707 4.643738 4.250140 5.567650 5.494893 6.266810 6.455305 6.835567 5.252242 7.593366 7.747397 8.224916 7.731879 7.472981 1.090191 3.964142 5.441858 6.298749 7.309059 4.353452 8.250993 8.503370 8.770309 8.360595 1.787071 0.000000 5.603290 8.875715 2.090564 2.602100 7.033363 4.643575 3.790879 4.820830 5.736776 5.590668 5.505294 6.919460 5.861283 6.775191 6.698747 7.236546 7.965120 7.968628 1.093300 4.259099 5.265338 5.337564 7.171614 5.197783 7.496179 7.374580 8.914460 8.920331 1.792654 1.787019 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117685 0.2279546 0.1791020 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= 865 RedAO= T EigKep= 1.21D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.01D-07 NBFU= 862 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= 965 965 965 965 965 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06207462138 -1646.11796010109 -0.055885479714 -1646.11791450138 0.000045599707 -1646.11830161355 -0.000387112165 -1646.11833596780 -0.000034354249 -1646.11833885083 -0.000002883031 -1646.11833910754 -0.000000256707 -1646.11833913011 -0.000000022572 -1646.11833913409 -0.000000003984 -1646.11833913444 -0.000000000347 -1646.11833913473 -0.000000000289 -1646.11833913468 0.000000000046 -1646.11833913 12 1.640530687351e+03 -7.132468507248e+03 2.217687559824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 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. PT23473.700S Mon Nov 22 12:44:16 2021 GINC-CIBELES2-305 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1183391 RMSD=5.578e-09 Dipole=-0.5863809,-0.8205557,-1.7413509 Quadrupole=0.1919809,-4.4186159,4.226635,-11.6026351,1.0763513,1.4204437 PG=C01 [X(C14H12Cl2N2O1)] 0 0.1785065807 0.400266005 2.0116725361 0 -4.5682182084 -1.6512526797 0.43426512 0 3.492412822 -1.2266241754 -0.267409095 0 2.1532426246 -1.5105262394 0.0470092089 0 1.9166394048 3.5372483861 0.1531803049 0 1.640243099 0.2349018834 -1.6704700073 0 1.3193546587 -0.8104637857 -0.6236240548 0 -0.1223441743 -1.038040332 -0.3137436814 0 1.2686912961 1.6072723875 -1.1497450584 0 -0.7409540803 -0.5299528458 0.8331645958 0 -0.9189351388 -1.7257758165 -1.2355584806 0 -0.0063627581 2.1445093802 -1.3267762581 0 2.1853883372 2.3475034375 -0.3996612356 0 -2.0998801624 -0.7119038661 1.0770341491 0 -2.2767041519 -1.9279073863 -1.0190500795 0 -2.8472593318 -1.4145380358 0.1407082326 0 -0.3058843262 3.3766157768 -0.7534155818 0 0.6810491437 4.0313105848 -0.0235315394 0 4.3565144789 -2.0634276822 0.5151777406 0 2.6952545939 0.1945854953 -1.9335359235 0 1.0510028471 0.0068502364 -2.5627144162 0 -0.4605342716 -2.1101213789 -2.1392293585 0 -0.7524130658 1.6014622013 -1.8964214755 0 3.1846245094 1.9541923129 -0.2383698314 0 -2.5594568773 -0.3091756984 1.9692366751 0 -2.8763601101 -2.4695623173 -1.7384354861 0 -1.2859473351 3.8241068747 -0.8667147112 0 0.4751326151 4.9921806234 0.4363466521 0 4.2124397811 -1.8782066008 1.5828999569 0 5.368973507 -1.7831211547 0.2238521304 0 4.1840673417 -3.1192042196 0.2895600382