Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization pyrifenox_Z CONF19 gas EM64L-G16RevC.01 24-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 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-2894696/Gau-18527.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894696/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/gas/CONF19/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_Z CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 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 1.7273 1.7252 1.3567 1.4096 1.2679 1.3229 1.3251 1.5033 1.5046 1.0907 1.0929 1.4822 1.3888 1.3904 1.388 1.3921 1.3858 1.3835 1.0818 1.3853 1.0834 1.0863 1.3842 1.0806 1.3858 1.0806 1.3861 1.0812 1.0844 1.0883 1.0927 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 109.8588 113.2574 117.7587 110.5009 108.5412 109.6152 110.6711 110.0875 107.3553 117.6483 124.4886 117.7858 121.4616 120.5486 117.963 122.268 120.4989 117.1801 119.5108 118.6583 121.8309 121.4467 119.0953 119.456 119.2209 120.2379 120.5411 124.2079 116.2748 119.5173 118.6342 120.5303 120.8349 119.0482 120.5483 120.4034 119.175 119.7492 121.0757 118.4291 121.1478 120.4231 123.2023 116.3655 120.4322 106.0367 111.922 111.8588 109.0409 109.0369 108.8515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 179.4573 -179.7175 61.4932 -60.9678 178.4034 1.6786 0.2463 -179.7538 0.0106 179.9364 -110.9323 66.0165 10.5953 -172.4559 127.5663 -55.4849 -92.5391 84.7388 147.2014 -35.5207 28.6826 -154.0396 -101.9455 79.9773 81.3339 -96.7434 2.2556 -177.7412 -179.6191 0.384 177.7087 -1.7772 -0.4344 -179.9204 177.6555 -2.2063 0.292 -179.5697 -177.8115 2.1886 -0.3989 179.6012 179.8706 0.1591 -0.1326 -179.844 0.2336 -179.8 179.7178 -0.3158 -0.0665 179.9348 179.7949 -0.2038 179.8158 -0.0814 -0.4736 179.6292 -179.865 0.0317 0.1686 -179.9348 -0.0956 179.9815 179.9031 -0.0197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1619.7599210038 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= 1.29D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.01D-07 NBFU= 504 Berny optimization. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00338 0.00538 0.01558 0.01595 0.01772 0.01821 0.01903 0.02209 0.02244 0.02264 0.02269 0.02278 0.02282 0.02287 0.02288 0.02295 0.02300 0.02305 0.02377 0.02474 0.02596 0.02860 0.04674 0.05291 0.06678 0.09741 0.10279 0.10795 0.13078 0.14456 0.15985 0.15990 0.15999 0.16001 0.16012 0.16038 0.16054 0.16105 0.16461 0.19631 0.21487 0.22012 0.22428 0.23402 0.23685 0.24058 0.24635 0.24850 0.24898 0.24989 0.25119 0.26170 0.26916 0.28670 0.30547 0.32741 0.33043 0.33334 0.34511 0.34522 0.34735 0.34804 0.34922 0.35100 0.35328 0.35594 0.35609 0.35794 0.35876 0.35941 0.36394 0.41630 0.43379 0.43494 0.44391 0.46176 0.47476 0.47588 0.48123 0.48284 0.49246 0.51243 0.54242 0.59617 0.61316 0.86631 -1.19085849e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.32477 3.31792 2.63572 2.69904 2.41439 2.52301 2.52724 2.86233 2.86181 2.06273 2.06682 2.81704 2.63741 2.64328 2.63593 2.64374 2.63137 2.62460 2.04638 2.62952 2.05061 2.05513 2.62569 2.04281 2.63051 2.04441 2.63324 2.04780 2.05258 2.06001 2.06719 2.06694 1.90885 1.96803 2.04889 1.93984 1.88682 1.90043 1.93676 1.91584 1.88276 2.04454 2.17093 2.06578 2.13873 2.08698 2.05659 2.12938 2.10505 2.04770 2.09701 2.05836 2.12776 2.12186 2.07189 2.08940 2.08071 2.09680 2.10566 2.16856 2.02736 2.08726 2.06772 2.10453 2.11094 2.07413 2.10998 2.09907 2.07727 2.08763 2.11828 2.06881 2.11391 2.10046 2.15169 2.02782 2.10367 1.83762 1.93562 1.93484 1.92004 1.91900 1.91552 3.11086 3.13705 1.06089 -1.07162 3.12248 0.04896 0.00177 -3.13735 -0.00223 3.14005 -2.03626 1.04150 0.09330 -3.11213 2.13441 -1.07102 -1.62891 1.46211 2.55400 -0.63816 0.47453 -2.71763 -1.89520 1.29251 1.31523 -1.78024 0.06181 -3.09213 -3.12513 0.00411 3.09048 -0.04283 -0.00715 -3.14046 3.09514 -0.04120 0.00254 -3.13380 -3.09529 0.04375 -0.00197 3.13707 3.13215 -0.00618 0.00265 -3.13568 0.00334 -3.13531 3.13656 -0.00209 -0.00300 3.14043 3.13331 -0.00644 3.13526 -0.00669 -0.00960 3.13163 -3.13818 0.00378 0.00049 -3.14074 0.00292 -3.13939 -3.14051 0.00037 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00027 0.00028 0.00027 0.00028 0.00029 0.00030 0.00003 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 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-0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00011 -0.00010 -0.00010 -0.00008 -0.00010 -0.00009 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00007 0.00004 0.00005 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -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 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00010 -0.00007 -0.00009 -0.00006 -0.00011 -0.00008 0.00028 0.00030 0.00027 0.00029 0.00028 0.00029 0.00008 0.00009 0.00005 0.00006 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 3.32476 3.31791 2.63575 2.69902 2.41439 2.52301 2.52724 2.86235 2.86180 2.06273 2.06683 2.81705 2.63741 2.64328 2.63594 2.64375 2.63138 2.62460 2.04638 2.62952 2.05061 2.05513 2.62569 2.04282 2.63052 2.04441 2.63325 2.04780 2.05258 2.06001 2.06720 2.06694 1.90885 1.96801 2.04889 1.93987 1.88682 1.90041 1.93676 1.91584 1.88275 2.04454 2.17094 2.06578 2.13872 2.08698 2.05660 2.12937 2.10506 2.04770 2.09701 2.05837 2.12774 2.12186 2.07189 2.08940 2.08071 2.09680 2.10566 2.16856 2.02736 2.08726 2.06773 2.10452 2.11093 2.07414 2.10998 2.09907 2.07728 2.08764 2.11826 2.06881 2.11391 2.10047 2.15169 2.02783 2.10366 1.83762 1.93563 1.93486 1.92003 1.91900 1.91551 3.11086 3.13704 1.06089 -1.07163 3.12251 0.04896 0.00177 -3.13736 -0.00224 3.14005 -2.03637 1.04142 0.09321 -3.11218 2.13429 -1.07110 -1.62863 1.46241 2.55427 -0.63788 0.47481 -2.71734 -1.89512 1.29260 1.31528 -1.78019 0.06181 -3.09213 -3.12515 0.00410 3.09048 -0.04283 -0.00715 -3.14045 3.09515 -0.04119 0.00253 -3.13381 -3.09530 0.04374 -0.00196 3.13708 3.13217 -0.00617 0.00265 -3.13569 0.00334 -3.13532 3.13656 -0.00209 -0.00301 3.14043 3.13331 -0.00644 3.13526 -0.00669 -0.00960 3.13163 -3.13818 0.00378 0.00050 -3.14073 0.00292 -3.13939 -3.14050 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000815 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.351355e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 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 1.7594 1.7558 1.3948 1.4283 1.2776 1.3351 1.3374 1.5147 1.5144 1.0915 1.0937 1.4907 1.3957 1.3988 1.3949 1.399 1.3925 1.3889 1.0829 1.3915 1.0851 1.0875 1.3895 1.081 1.392 1.0819 1.3934 1.0836 1.0862 1.0901 1.0939 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.3689 112.7598 117.3928 111.1447 108.107 108.8868 110.9683 109.7695 107.8742 117.1435 124.3853 118.3604 122.5402 119.5752 117.834 122.0045 120.6106 117.3247 120.1496 117.9352 121.9115 121.5738 118.7105 119.7141 119.2158 120.1379 120.6456 124.2494 116.159 119.5914 118.4715 120.5806 120.9477 118.8391 120.893 120.2677 119.019 119.6127 121.3683 118.5341 121.1181 120.3477 123.2829 116.1858 120.5313 105.2878 110.9029 110.8584 110.0101 109.9508 109.7511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 178.2389 179.7395 60.7845 -61.3993 178.9049 2.8051 0.1012 -179.7572 -0.1279 179.9114 -116.6693 59.6734 5.3457 -178.3116 122.2925 -61.3649 -93.3298 83.7727 146.3335 -36.564 27.1886 -155.7089 -108.5869 74.0554 75.3572 -102.0005 3.5417 -177.1661 -179.057 0.2353 177.0713 -2.4537 -0.4099 -179.9349 177.3384 -2.3606 0.1453 -179.5537 -177.3472 2.5067 -0.1128 179.7411 179.4593 -0.3542 0.152 -179.6615 0.1913 -179.6401 179.7117 -0.1198 -0.1721 179.9337 179.5253 -0.3689 179.6372 -0.3835 -0.55 179.4293 -179.8044 0.2165 0.0282 -179.951 0.1672 -179.8738 -179.9378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0332818620 0 0 0 0 0 0 0 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 5.360060 0.000000 3.991112 6.422472 0.000000 3.709358 6.809780 1.356661 0.000000 7.010444 8.174165 5.854668 4.931958 0.000000 3.520752 6.790988 3.591823 2.374139 3.757497 0.000000 3.023241 5.988611 2.192387 1.267914 4.432517 1.503309 0.000000 2.697381 4.507058 2.643264 2.435749 4.989700 2.556238 1.482215 0.000000 4.679843 6.819669 4.441787 3.351943 2.399726 1.504559 2.471419 3.099707 0.000000 1.727310 3.970024 3.470846 3.400577 6.166672 3.339645 2.504929 1.388839 4.074632 0.000000 3.977633 3.977258 3.190543 3.246576 4.744562 3.453559 2.495030 1.390411 3.431577 2.381819 0.000000 4.923693 6.226814 5.359017 4.436592 2.773404 2.533756 3.345269 3.403983 1.387965 4.131868 3.491793 0.000000 5.892888 7.767391 4.790449 3.736251 1.322926 2.515457 3.256675 4.052319 1.392071 5.222294 4.116614 2.372652 0.000000 2.683273 2.687159 4.504999 4.659162 6.980522 4.585283 3.785617 2.424753 5.068280 1.385786 2.772161 4.813764 6.208790 0.000000 4.491054 2.696220 4.286295 4.542437 5.741836 4.665441 3.774188 2.419566 4.555994 2.763803 1.383463 4.265139 5.295956 2.411837 0.000000 3.966936 1.725224 4.828534 5.107351 6.780374 5.116533 4.263527 2.781846 5.253167 2.382232 2.386688 4.856566 6.223197 1.384237 1.385821 0.000000 6.250901 6.723696 6.356564 5.510407 2.385112 3.791640 4.522713 4.496865 2.392260 5.297354 4.215981 1.385329 2.700302 5.789856 4.802614 5.555327 0.000000 7.143516 7.691668 6.528566 5.670608 1.325106 4.225222 4.925515 5.151592 2.722798 6.178880 4.764907 2.380909 2.266929 6.783874 5.505275 6.471764 1.386102 0.000000 5.119942 7.667859 1.409579 2.264219 6.653095 4.636487 3.414783 4.050655 5.501713 4.821311 4.514929 6.561758 5.609210 5.830694 5.573760 6.143440 7.504694 7.499401 0.000000 4.116913 7.823485 3.797406 2.448220 3.992640 1.090662 2.119487 3.454615 2.147504 4.224391 4.371749 3.369265 2.688345 5.540084 5.650544 6.128531 4.505818 4.705560 4.560716 0.000000 2.966337 6.646796 4.237847 3.126634 4.513756 1.092936 2.134848 2.794481 2.141904 3.118952 3.859970 2.680787 3.375782 4.310842 4.876324 5.047855 4.044940 4.752461 5.345000 1.759320 0.000000 4.833577 4.830517 3.229136 3.220174 4.053294 3.541722 2.690478 2.136867 3.240900 3.363065 1.081756 3.471854 3.560061 3.853910 2.134493 3.366973 3.970627 4.212389 4.390815 4.331818 4.198221 0.000000 4.324621 5.652812 5.543058 4.696473 3.856807 2.757707 3.474339 3.249537 2.148200 3.613730 3.510176 1.083411 3.365977 4.165483 4.070284 4.357822 2.149018 3.371832 6.838613 3.709519 2.496178 3.808287 0.000000 6.119623 8.411781 4.496153 3.411869 2.049998 2.714007 3.306294 4.381127 2.146619 5.598097 4.565689 3.363405 1.086292 6.705847 5.856165 6.798447 3.786242 3.235621 5.074023 2.498554 3.705496 3.949407 4.275514 0.000000 2.824340 2.838703 5.324870 5.493988 7.945284 5.359112 4.650838 3.401339 5.939481 2.146951 3.852709 5.624806 7.150881 1.080566 3.393052 2.148740 6.622933 7.701193 6.587914 6.272508 4.916534 4.934462 4.847721 7.649977 0.000000 5.571599 2.845576 5.000444 5.323613 5.929486 5.484341 4.639023 3.397937 5.152193 3.844360 2.145040 4.774005 5.702347 3.389916 1.080557 2.145644 5.027437 5.603349 6.187502 6.449727 5.782100 2.464663 4.700924 6.294310 4.284940 0.000000 6.741220 6.605760 7.194701 6.424606 3.352277 4.682245 5.362092 5.111818 3.382489 5.734872 4.732877 2.153539 3.780769 6.004293 5.039119 5.670843 1.081232 2.146664 8.404039 5.463689 4.770157 4.604472 2.495150 4.866287 6.752049 5.159894 0.000000 8.179057 8.285485 7.468226 6.672498 2.051379 5.308400 5.966734 6.121738 3.806811 7.144290 5.590660 3.371957 3.234125 7.646372 6.195812 7.205870 2.149404 1.084414 8.398354 5.760248 5.825180 4.976802 4.281899 4.096474 8.560658 6.132619 2.482895 0.000000 5.572376 7.568732 2.004682 3.178791 7.454008 5.534511 4.190096 4.517254 6.349607 5.163870 4.815829 7.303667 6.483803 5.977202 5.672811 6.191273 8.207205 8.231851 1.088256 5.568293 6.191715 4.744821 7.526681 6.012055 6.686248 6.204481 9.048338 9.091024 0.000000 5.931544 8.281196 2.081074 2.571392 6.240847 4.803770 3.758408 4.550204 5.462531 5.526796 4.838733 6.607092 5.295666 6.558384 5.979437 6.739395 7.413246 7.207267 1.092662 4.615845 5.665216 4.468878 7.047935 4.629859 7.399356 6.477088 8.365919 8.039872 1.775974 0.000000 5.074919 8.312227 2.080147 2.566319 7.199768 4.807339 3.749143 4.553785 5.877845 5.146698 5.263310 7.002804 6.055480 6.248847 6.343577 6.764545 8.049238 8.087539 1.092444 4.556850 5.404426 5.242721 7.220646 5.448743 6.896154 7.055374 8.970601 9.034924 1.775751 1.777282 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3500599 0.2368972 0.1806730 0 0 0 0 0 0 0 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 5.411049 0.000000 4.193753 6.461249 0.000000 3.863839 6.865733 1.394761 0.000000 6.894481 7.938431 5.989510 5.051811 0.000000 3.511364 6.853531 3.637140 2.385872 3.784951 0.000000 3.093697 6.037888 2.226323 1.277638 4.468752 1.514681 0.000000 2.740421 4.548592 2.660417 2.450683 4.930095 2.581012 1.490714 0.000000 4.555518 6.769786 4.536249 3.423312 2.417065 1.514403 2.498513 3.084232 0.000000 1.759391 4.006641 3.569540 3.473626 6.011371 3.336926 2.531457 1.395655 3.965030 0.000000 4.025773 4.013288 3.115436 3.211273 4.703240 3.513432 2.497415 1.398762 3.492843 2.393196 0.000000 4.660557 6.181267 5.464068 4.513226 2.793998 2.545226 3.380723 3.407772 1.394874 3.957327 3.660248 0.000000 5.824250 7.615204 4.902192 3.833405 1.335119 2.531461 3.281293 3.999529 1.399009 5.107431 4.073012 2.386305 0.000000 2.707362 2.716646 4.584607 4.724606 6.765387 4.597518 3.814374 2.437497 4.954041 1.392461 2.785366 4.637215 6.056942 0.000000 4.537159 2.726862 4.232771 4.528265 5.612265 4.723024 3.786129 2.433086 4.573150 2.778100 1.388878 4.376247 5.195924 2.425251 0.000000 3.999234 1.755768 4.841183 5.132859 6.571295 5.150067 4.282367 2.792841 5.188979 2.390441 2.394108 4.802763 6.073440 1.389454 1.392007 0.000000 5.966555 6.563530 6.483669 5.611346 2.403238 3.809900 4.562229 4.475152 2.403467 5.083468 4.350277 1.391485 2.716399 5.535327 4.854655 5.413578 0.000000 6.931288 7.442521 6.668179 5.789917 1.337360 4.250254 4.965156 5.101008 2.737958 5.976878 4.797750 2.393813 2.283437 6.518812 5.436201 6.258608 1.393448 0.000000 5.355308 7.726569 1.428270 2.303621 6.870083 4.687923 3.458260 4.085651 5.632007 4.943093 4.456873 6.702299 5.785324 5.938462 5.532534 6.177260 7.688600 7.716671 0.000000 4.207608 7.888163 3.829203 2.440941 4.030874 1.091548 2.124485 3.475920 2.160551 4.267720 4.384258 3.381885 2.714397 5.587955 5.673182 6.162680 4.528715 4.740074 4.592861 0.000000 2.883405 6.788529 4.251720 3.103373 4.540613 1.093716 2.136113 2.851427 2.147113 3.131788 3.985118 2.678792 3.392811 4.365588 5.015651 5.153308 4.051704 4.771192 5.348073 1.766505 0.000000 4.880698 4.869679 3.080226 3.131935 4.132820 3.616007 2.677701 2.141141 3.399012 3.373082 1.082896 3.794749 3.595572 3.868252 2.143044 3.377844 4.304311 4.427528 4.249252 4.324001 4.334874 0.000000 3.986342 5.719417 5.629640 4.749686 3.879121 2.764398 3.507998 3.295958 2.154793 3.447874 3.765223 1.085137 3.380002 4.030712 4.302499 4.405600 2.157100 3.386624 6.943256 3.713298 2.484496 4.186474 0.000000 6.142440 8.263488 4.598490 3.504857 2.060462 2.731138 3.324914 4.324241 2.154662 5.529224 4.461057 3.378064 1.087526 6.595409 5.711287 6.651492 3.803593 3.253487 5.246902 2.530315 3.727936 3.857035 4.290227 0.000000 2.836098 2.862481 5.435120 5.579071 7.692105 5.359624 4.683695 3.414404 5.790591 2.153865 3.866352 5.372802 6.977589 1.081010 3.406555 2.154994 6.278811 7.368249 6.734510 6.328543 4.946700 4.949236 4.611525 7.539503 0.000000 5.618912 2.866697 4.915000 5.293236 5.823362 5.555883 4.651041 3.414602 5.209845 3.859935 2.154606 4.969814 5.619181 3.402379 1.081853 2.150862 5.183419 5.599253 6.103896 6.469169 5.944110 2.481133 5.026553 6.136217 4.296862 0.000000 6.396064 6.448700 7.323534 6.524583 3.371996 4.701127 5.404229 5.102964 3.395725 5.500925 4.915948 2.160806 3.799310 5.723652 5.150047 5.542408 1.083649 2.154495 8.588374 5.485739 4.775206 4.998413 2.504656 4.886103 6.351962 5.407303 0.000000 7.948781 7.976066 7.615064 6.799038 2.061635 5.335217 6.007243 6.064180 3.823727 6.924570 5.612551 3.386569 3.252014 7.347044 6.102366 6.955060 2.158530 1.086177 8.634154 5.797710 5.845794 5.188463 4.298747 4.116226 8.182632 6.104834 2.492747 0.000000 5.819971 7.618265 2.012297 3.217017 7.646377 5.583652 4.230202 4.547221 6.467369 5.290851 4.739675 7.436686 6.636707 6.090598 5.610589 6.218230 8.379801 8.430282 1.090109 5.600207 6.199653 4.579071 7.631179 6.156489 6.846633 6.089190 9.225008 9.307691 0.000000 6.131715 8.321873 2.086020 2.581980 6.490841 4.834811 3.782020 4.570119 5.598746 5.621215 4.772817 6.770157 5.485771 6.640862 5.927393 6.755643 7.635429 7.467335 1.093911 4.606939 5.652269 4.320724 7.172765 4.803006 7.515982 6.384908 8.595059 8.327572 1.789156 0.000000 5.295092 8.361378 2.085373 2.586152 7.417231 4.834400 3.767620 4.564102 5.983034 5.246650 5.194364 7.094662 6.233767 6.339457 6.293451 6.784632 8.188933 8.282967 1.093776 4.588336 5.362699 5.100842 7.259297 5.652502 7.029566 6.968428 9.099238 9.251104 1.788397 1.789319 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3309147 0.2421360 0.1845953 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= 521 521 521 521 521 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 1605.2854922991 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 -0.0328780989 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1607.6121792991 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 -0.0330486446 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1609.2471521848 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 -0.0331470872 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.0511468942 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 -0.0331626742 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.7420482858 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 -0.0331933155 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.9957588674 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 -0.0332098662 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1611.0198476298 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 -0.0332159442 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.9805259079 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 -0.0332163022 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.9504035886 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 -0.0332168720 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.9314022666 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 -0.0332173510 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.9224828483 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 -0.0332177474 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.9150049070 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 -0.0332180449 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.9098408749 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 -0.0332183805 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= 1.39D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.84D-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= 521 520 520 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.61068508507 -1645.77740757614 -0.166722491070 -1646.00326707120 -0.225859495054 -1646.02521880884 -0.021951737644 -1646.04119802972 -0.015979220879 -1646.04224971007 -0.001051680347 -1646.04236293864 -0.000113228570 -1646.04237591796 -0.000012979320 -1646.04237653682 -0.000000618861 -1646.04237665490 -0.000000118081 -1646.04237665965 -0.000000004753 -1646.04237666103 -0.000000001383 -1646.04237666119 -0.000000000156 -1646.04237666112 0.000000000072 -1646.04237666119 -0.000000000069 -1646.04237666122 -0.000000000037 -1646.04237666 16 1.641378057402e+03 -7.115396741657e+03 2.208249668452e+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. -3.39230752e-01 -7.25428629e-02 1.07517887e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 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 0.003393082 -0.006442056 -0.012993981 -0.013498917 0.005203981 0.000713072 -0.017193869 -0.005563941 0.006756247 0.018416449 0.001821874 -0.004674867 0.008454564 -0.000750576 0.009671477 0.003929774 -0.000918939 -0.004196827 -0.001570094 0.007735410 -0.004282278 0.000784189 -0.001230346 0.001570774 0.000291146 -0.000169712 -0.002103289 -0.001905484 0.003026366 0.003987232 0.002664509 0.000897145 0.004836950 -0.003607492 0.001102515 -0.004210087 0.002750504 -0.008738126 -0.001766737 -0.003287286 -0.000645745 -0.004009700 -0.000351444 0.001767215 0.005113222 0.005760454 -0.002081977 -0.000395180 -0.002991187 0.004027073 -0.001438810 -0.002271754 0.009098074 0.002712256 0.002555855 -0.012331268 0.005673944 0.000596083 -0.000779061 0.000391804 -0.001214540 0.000093335 -0.000499470 0.000955330 -0.000174521 0.000546217 -0.000808132 -0.000143322 -0.000993909 0.000492618 -0.001066829 0.000080961 -0.000297534 -0.000024783 -0.000458109 -0.000761082 0.000606871 0.000692358 -0.000843469 0.001497414 -0.000284679 0.000257768 0.001307788 0.000926676 -0.001937488 0.000039142 0.000381354 0.000961540 0.002268267 0.000683768 0.000275908 0.000568732 -0.002430388 0.018416449 0.004724038 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.04559909062 -1646.04559992013 -0.000000829513 -1646.04559991113 0.000000009005 -1646.04559993599 -0.000000024866 -1646.04559993719 -0.000000001193 -1646.04559993752 -0.000000000332 -1646.04559993759 -0.000000000070 -1646.04559993767 -0.000000000080 -1646.04559993759 0.000000000080 -1646.04559994 9 1.640832621930e+03 -7.097294484923e+03 2.199539640561e+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) PT66458.100S Wed Nov 24 14:22:55 2021 -2.84448955e-01 1.83953481e-02 1.36344639e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0455999 5.69E-9 3.192E-6 -8.0680711,7.222987,0.8450841,-3.4115419,-3.9438088,-4.4447941 C01 [X(C14H12Cl2N2O1)] -0.2451767 -0.0552168 -0.1915175 0.000000654 -0.000000021 -0.000001128 -0.000000265 -0.000000160 -0.000000665 -0.000001815 -0.000007968 0.000002872 0.000007628 -0.000006152 0.000001897 0.000004442 0.000001680 0.000007272 0.000003510 0.000004831 0.000003457 -0.000002679 0.000002834 -0.000005425 -0.000004558 0.000003357 0.000007830 -0.000000717 -0.000002814 -0.000004019 0.000000212 -0.000002003 -0.000009352 0.000001276 0.000000415 -0.000000599 -0.000001925 0.000001451 -0.000000313 0.000001436 -0.000004029 -0.000000212 0.000004923 -0.000000703 0.000006543 0.000005076 -0.000001733 0.000001459 -0.000008476 0.000002698 -0.000003194 -0.000003094 0.000001084 -0.000003239 0.000000614 0.000001614 0.000002529 -0.000004710 0.000008782 -0.000003649 0.000000262 -0.000000688 0.000001596 -0.000001839 -0.000000403 -0.000001247 0.000000231 -0.000000243 -0.000000217 -0.000000286 -0.000000344 -0.000000318 -0.000000358 0.000000500 -0.000000061 -0.000000750 -0.000000127 -0.000002395 -0.000000963 0.000000203 0.000000858 -0.000000480 0.000000395 -0.000000290 -0.000000599 -0.000000103 0.000000302 -0.000000828 0.000000071 -0.000000203 0.000002328 -0.000000487 0.000001555 0.000001750 -0.000001936 -0.000001646 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-DEPAZ09 PAULAPLA Optimization pyrifenox_Z CONF19 gas 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_Z CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 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_Z/gas/CONF19/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 1.7594 1.7558 1.3948 1.4283 1.2776 1.3351 1.3374 1.5147 1.5144 1.0915 1.0937 1.4907 1.3957 1.3988 1.3949 1.399 1.3925 1.3889 1.0829 1.3915 1.0851 1.0875 1.3895 1.081 1.392 1.0819 1.3934 1.0836 1.0862 1.0901 1.0939 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.3689 112.7598 117.3928 111.1447 108.107 108.8868 110.9683 109.7695 107.8742 117.1435 124.3853 118.3604 122.5402 119.5752 117.834 122.0045 120.6106 117.3247 120.1496 117.9352 121.9115 121.5738 118.7105 119.7141 119.2158 120.1379 120.6456 124.2494 116.159 119.5914 118.4715 120.5806 120.9477 118.8391 120.893 120.2677 119.019 119.6127 121.3683 118.5341 121.1181 120.3477 123.2829 116.1858 120.5313 105.2878 110.9029 110.8584 110.0101 109.9508 109.7511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 178.2389 179.7395 60.7845 -61.3993 178.9049 2.8051 0.1012 -179.7572 -0.1279 179.9114 -116.6693 59.6734 5.3457 -178.3116 122.2925 -61.3649 -93.3298 83.7727 146.3335 -36.564 27.1886 -155.7089 -108.5869 74.0554 75.3572 -102.0005 3.5417 -177.1661 -179.057 0.2353 177.0713 -2.4537 -0.4099 -179.9349 177.3384 -2.3606 0.1453 -179.5537 -177.3472 2.5067 -0.1128 179.7411 179.4593 -0.3542 0.152 -179.6615 0.1913 -179.6401 179.7117 -0.1198 -0.1721 179.9337 179.5253 -0.3689 179.6372 -0.3835 -0.55 179.4293 -179.8044 0.2165 0.0282 -179.951 0.1672 -179.8738 -179.9378 0.0213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00240 0.00341 0.00362 0.01436 0.01467 0.01635 0.01659 0.01686 0.01748 0.01884 0.01983 0.02176 0.02406 0.02433 0.02472 0.02706 0.02787 0.02977 0.03007 0.03246 0.03438 0.03829 0.04667 0.05193 0.05885 0.08175 0.08463 0.08484 0.11004 0.11276 0.11651 0.11833 0.12031 0.12291 0.12970 0.12985 0.13186 0.15628 0.16008 0.17143 0.17515 0.17621 0.18268 0.18444 0.18486 0.18681 0.19289 0.19594 0.19999 0.20871 0.22095 0.22370 0.23150 0.25156 0.25734 0.27531 0.28290 0.29458 0.31165 0.31932 0.32557 0.32888 0.33604 0.33803 0.34191 0.34211 0.34630 0.34914 0.35429 0.35765 0.35942 0.36230 0.36484 0.37006 0.41529 0.41673 0.43328 0.43382 0.46282 0.46382 0.46898 0.47289 0.49635 0.50693 0.54475 0.72037 Angle between quadratic step and forces= 80.67 degrees. 1 2 0.00036079 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.32477 3.31792 2.63572 2.69904 2.41439 2.52301 2.52724 2.86233 2.86181 2.06273 2.06682 2.81704 2.63741 2.64328 2.63593 2.64374 2.63137 2.62460 2.04638 2.62952 2.05061 2.05513 2.62569 2.04281 2.63051 2.04441 2.63324 2.04780 2.05258 2.06001 2.06719 2.06694 1.90885 1.96803 2.04889 1.93984 1.88682 1.90043 1.93676 1.91584 1.88276 2.04454 2.17093 2.06578 2.13873 2.08698 2.05659 2.12938 2.10505 2.04770 2.09701 2.05836 2.12776 2.12186 2.07189 2.08940 2.08071 2.09680 2.10566 2.16856 2.02736 2.08726 2.06772 2.10453 2.11094 2.07413 2.10998 2.09907 2.07727 2.08763 2.11828 2.06881 2.11391 2.10046 2.15169 2.02782 2.10367 1.83762 1.93562 1.93484 1.92004 1.91900 1.91552 3.11086 3.13705 1.06089 -1.07162 3.12248 0.04896 0.00177 -3.13735 -0.00223 3.14005 -2.03626 1.04150 0.09330 -3.11213 2.13441 -1.07102 -1.62891 1.46211 2.55400 -0.63816 0.47453 -2.71763 -1.89520 1.29251 1.31523 -1.78024 0.06181 -3.09213 -3.12513 0.00411 3.09048 -0.04283 -0.00715 -3.14046 3.09514 -0.04120 0.00254 -3.13380 -3.09529 0.04375 -0.00197 3.13707 3.13215 -0.00618 0.00265 -3.13568 0.00334 -3.13531 3.13656 -0.00209 -0.00300 3.14043 3.13331 -0.00644 3.13526 -0.00669 -0.00960 3.13163 -3.13818 0.00378 0.00049 -3.14074 0.00292 -3.13939 -3.14051 0.00037 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 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-0.00000 -0.00001 -0.00000 -0.00000 -0.00032 -0.00025 -0.00029 -0.00022 -0.00032 -0.00025 0.00046 0.00048 0.00044 0.00046 0.00043 0.00045 0.00017 0.00018 0.00009 0.00010 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 3.32476 3.31791 2.63574 2.69901 2.41440 2.52303 2.52725 2.86235 2.86179 2.06273 2.06684 2.81705 2.63742 2.64327 2.63594 2.64375 2.63137 2.62460 2.04638 2.62952 2.05061 2.05512 2.62569 2.04282 2.63053 2.04441 2.63325 2.04780 2.05258 2.06001 2.06720 2.06695 1.90885 1.96801 2.04888 1.93990 1.88680 1.90038 1.93677 1.91584 1.88276 2.04454 2.17093 2.06579 2.13871 2.08699 2.05661 2.12937 2.10507 2.04770 2.09701 2.05837 2.12773 2.12186 2.07189 2.08941 2.08071 2.09680 2.10567 2.16857 2.02735 2.08726 2.06774 2.10451 2.11093 2.07414 2.10998 2.09906 2.07728 2.08765 2.11826 2.06881 2.11391 2.10047 2.15170 2.02782 2.10366 1.83762 1.93563 1.93486 1.92003 1.91900 1.91550 3.11085 3.13704 1.06088 -1.07163 3.12256 0.04897 0.00177 -3.13737 -0.00224 3.14005 -2.03658 1.04125 0.09301 -3.11234 2.13409 -1.07127 -1.62845 1.46259 2.55444 -0.63770 0.47496 -2.71718 -1.89503 1.29269 1.31532 -1.78014 0.06179 -3.09214 -3.12517 0.00409 3.09048 -0.04282 -0.00714 -3.14044 3.09516 -0.04118 0.00253 -3.13381 -3.09531 0.04375 -0.00196 3.13709 3.13218 -0.00617 0.00266 -3.13568 0.00333 -3.13532 3.13655 -0.00210 -0.00300 3.14043 3.13331 -0.00644 3.13526 -0.00669 -0.00959 3.13164 -3.13818 0.00378 0.00049 -3.14074 0.00292 -3.13939 -3.14050 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001259 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.435439e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 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 1.7594 1.7558 1.3948 1.4283 1.2776 1.3351 1.3374 1.5147 1.5144 1.0915 1.0937 1.4907 1.3957 1.3988 1.3949 1.399 1.3925 1.3889 1.0829 1.3915 1.0851 1.0875 1.3895 1.081 1.392 1.0819 1.3934 1.0836 1.0862 1.0901 1.0939 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.3689 112.7598 117.3928 111.1447 108.107 108.8868 110.9683 109.7695 107.8742 117.1435 124.3853 118.3604 122.5402 119.5752 117.834 122.0045 120.6106 117.3247 120.1496 117.9352 121.9115 121.5738 118.7105 119.7141 119.2158 120.1379 120.6456 124.2494 116.159 119.5914 118.4715 120.5806 120.9477 118.8391 120.893 120.2677 119.019 119.6127 121.3683 118.5341 121.1181 120.3477 123.2829 116.1858 120.5313 105.2878 110.9029 110.8584 110.0101 109.9508 109.7511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 178.2389 179.7395 60.7845 -61.3993 178.9049 2.8051 0.1012 -179.7572 -0.1279 179.9114 -116.6693 59.6734 5.3457 -178.3116 122.2925 -61.3649 -93.3298 83.7727 146.3335 -36.564 27.1886 -155.7089 -108.5869 74.0554 75.3572 -102.0005 3.5417 -177.1661 -179.057 0.2353 177.0713 -2.4537 -0.4099 -179.9349 177.3384 -2.3606 0.1453 -179.5537 -177.3472 2.5067 -0.1128 179.7411 179.4593 -0.3542 0.152 -179.6615 0.1913 -179.6401 179.7117 -0.1198 -0.1721 179.9337 179.5253 -0.3689 179.6372 -0.3835 -0.55 179.4293 -179.8044 0.2165 0.0282 -179.951 0.1672 -179.8738 -179.9378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1610.9098408749 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 -0.0332183805 0.000000 5.411049 0.000000 4.193753 6.461249 0.000000 3.863839 6.865733 1.394761 0.000000 6.894481 7.938431 5.989510 5.051811 0.000000 3.511364 6.853531 3.637140 2.385872 3.784951 0.000000 3.093697 6.037888 2.226323 1.277638 4.468752 1.514681 0.000000 2.740421 4.548592 2.660417 2.450683 4.930095 2.581012 1.490714 0.000000 4.555518 6.769786 4.536249 3.423312 2.417065 1.514403 2.498513 3.084232 0.000000 1.759391 4.006641 3.569540 3.473626 6.011371 3.336926 2.531457 1.395655 3.965030 0.000000 4.025773 4.013288 3.115436 3.211273 4.703240 3.513432 2.497415 1.398762 3.492843 2.393196 0.000000 4.660557 6.181267 5.464068 4.513226 2.793998 2.545226 3.380723 3.407772 1.394874 3.957327 3.660248 0.000000 5.824250 7.615204 4.902192 3.833405 1.335119 2.531461 3.281293 3.999529 1.399009 5.107431 4.073012 2.386305 0.000000 2.707362 2.716646 4.584607 4.724606 6.765387 4.597518 3.814374 2.437497 4.954041 1.392461 2.785366 4.637215 6.056942 0.000000 4.537159 2.726862 4.232771 4.528265 5.612265 4.723024 3.786129 2.433086 4.573150 2.778100 1.388878 4.376247 5.195924 2.425251 0.000000 3.999234 1.755768 4.841183 5.132859 6.571295 5.150067 4.282367 2.792841 5.188979 2.390441 2.394108 4.802763 6.073440 1.389454 1.392007 0.000000 5.966555 6.563530 6.483669 5.611346 2.403238 3.809900 4.562229 4.475152 2.403467 5.083468 4.350277 1.391485 2.716399 5.535327 4.854655 5.413578 0.000000 6.931288 7.442521 6.668179 5.789917 1.337360 4.250254 4.965156 5.101008 2.737958 5.976878 4.797750 2.393813 2.283437 6.518812 5.436201 6.258608 1.393448 0.000000 5.355308 7.726569 1.428270 2.303621 6.870083 4.687923 3.458260 4.085651 5.632007 4.943093 4.456873 6.702299 5.785324 5.938462 5.532534 6.177260 7.688600 7.716671 0.000000 4.207608 7.888163 3.829203 2.440941 4.030874 1.091548 2.124485 3.475920 2.160551 4.267720 4.384258 3.381885 2.714397 5.587955 5.673182 6.162680 4.528715 4.740074 4.592861 0.000000 2.883405 6.788529 4.251720 3.103373 4.540613 1.093716 2.136113 2.851427 2.147113 3.131788 3.985118 2.678792 3.392811 4.365588 5.015651 5.153308 4.051704 4.771192 5.348073 1.766505 0.000000 4.880698 4.869679 3.080226 3.131935 4.132820 3.616007 2.677701 2.141141 3.399012 3.373082 1.082896 3.794749 3.595572 3.868252 2.143044 3.377844 4.304311 4.427528 4.249252 4.324001 4.334874 0.000000 3.986342 5.719417 5.629640 4.749686 3.879121 2.764398 3.507998 3.295958 2.154793 3.447874 3.765223 1.085137 3.380002 4.030712 4.302499 4.405600 2.157100 3.386624 6.943256 3.713298 2.484496 4.186474 0.000000 6.142440 8.263488 4.598490 3.504857 2.060462 2.731138 3.324914 4.324241 2.154662 5.529224 4.461057 3.378064 1.087526 6.595409 5.711287 6.651492 3.803593 3.253487 5.246902 2.530315 3.727936 3.857035 4.290227 0.000000 2.836098 2.862481 5.435120 5.579071 7.692105 5.359624 4.683695 3.414404 5.790591 2.153865 3.866352 5.372802 6.977589 1.081010 3.406555 2.154994 6.278811 7.368249 6.734510 6.328543 4.946700 4.949236 4.611525 7.539503 0.000000 5.618912 2.866697 4.915000 5.293236 5.823362 5.555883 4.651041 3.414602 5.209845 3.859935 2.154606 4.969814 5.619181 3.402379 1.081853 2.150862 5.183419 5.599253 6.103896 6.469169 5.944110 2.481133 5.026553 6.136217 4.296862 0.000000 6.396064 6.448700 7.323534 6.524583 3.371996 4.701127 5.404229 5.102964 3.395725 5.500925 4.915948 2.160806 3.799310 5.723652 5.150047 5.542408 1.083649 2.154495 8.588374 5.485739 4.775206 4.998413 2.504656 4.886103 6.351962 5.407303 0.000000 7.948781 7.976066 7.615064 6.799038 2.061635 5.335217 6.007243 6.064180 3.823727 6.924570 5.612551 3.386569 3.252014 7.347044 6.102366 6.955060 2.158530 1.086177 8.634154 5.797710 5.845794 5.188463 4.298747 4.116226 8.182632 6.104834 2.492747 0.000000 5.819971 7.618265 2.012297 3.217017 7.646377 5.583652 4.230202 4.547221 6.467369 5.290851 4.739675 7.436686 6.636707 6.090598 5.610589 6.218230 8.379801 8.430282 1.090109 5.600207 6.199653 4.579071 7.631179 6.156489 6.846633 6.089190 9.225008 9.307691 0.000000 6.131715 8.321873 2.086020 2.581980 6.490841 4.834811 3.782020 4.570119 5.598746 5.621215 4.772817 6.770157 5.485771 6.640862 5.927393 6.755643 7.635429 7.467335 1.093911 4.606939 5.652269 4.320724 7.172765 4.803006 7.515982 6.384908 8.595059 8.327572 1.789156 0.000000 5.295092 8.361378 2.085373 2.586152 7.417231 4.834400 3.767620 4.564102 5.983034 5.246650 5.194364 7.094662 6.233767 6.339457 6.293451 6.784632 8.188933 8.282967 1.093776 4.588336 5.362699 5.100842 7.259297 5.652502 7.029566 6.968428 9.099238 9.251104 1.788397 1.789319 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3309147 0.2421360 0.1845953 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= 1.39D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.84D-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= 521 520 520 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04559993746 -1646.04559994 1 1.640832622411e+03 -7.097294485328e+03 2.199539640485e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.91% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 2.31D+02 5.09D+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= 4.96D+01 1.07D+00. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 4.64D-01 5.42D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 3.17D-03 4.61D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 1.04D-05 3.88D-04. 90 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 2.05D-08 1.39D-05. 47 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 3.24D-11 4.77D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 4.63D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 605 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.084 17.847 226.296 -12.953 7.532 180.336 305.337 40.384 338.038 -36.060 20.814 307.555 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48880.500S Wed Nov 24 14:56:58 2021 -2.84449236e-01 1.83943456e-02 1.36345221e-01 2.11083868e+02 1.78474281e+01 2.26295564e+02 -1.29532045e+01 7.53241694e+00 1.80335983e+02 -3.3297 -1.7131 0.0006 0.0018 0.0020 3.3978 15.6552 23.0615 27.7085 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 15.6506 23.0555 27.7055 35.1579 63.1507 86.3887 123.1870 136.2082 165.0984 170.8620 174.9376 203.8721 243.1899 300.4118 323.8179 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0.112234e+01 0.050123 0.115412 23 0.110968e+01 0.045197 0.104070 24 0.107133e+01 0.029923 0.068899 25 0.106374e+01 0.026834 0.061786 0.100000e+01 0.000000 0.000000 0.198174e+09 8.297047 19.104657 0.713625e+07 6.853470 15.780698 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0455999 7.424E-9 3.195E-6 0.2314289 0.2490077 -1645.7965922 -1645.795648 -1645.8637715 -8.0680746,7.2229923,0.8450823,-3.4115434,-3.9438141,-4.4447952 C01 [X(C14H12Cl2N2O1)] -0.2451771 -0.0552158 -0.191518 -0.1610689 0.0641952 0.1599631 0.0716399 -0.1395437 -0.2171161 0.1743741 -0.2255788 -0.6161716 -0.7949593 0.2843637 0.0620029 0.3118924 -0.1788111 -0.0323062 0.0546195 -0.0281069 -0.0876354 -0.3837015 -0.7957526 0.3045927 0.1334156 -1.3079689 0.3739188 -0.0116151 0.710149 -0.4413151 -0.3080244 0.8884524 -0.3761208 0.1119834 0.304178 -0.2301338 -0.0900568 -0.4465842 0.0099517 -0.374166 -0.0121434 -0.083764 -0.0202328 -0.3659474 -0.02282 -0.1148098 -0.0631294 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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 24-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 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_Z/gas/CONF19/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_Z CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 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 1610.9098408749 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 -0.0332183805 0.000000 5.411049 0.000000 4.193753 6.461249 0.000000 3.863839 6.865733 1.394761 0.000000 6.894481 7.938431 5.989510 5.051811 0.000000 3.511364 6.853531 3.637140 2.385872 3.784951 0.000000 3.093697 6.037888 2.226323 1.277638 4.468752 1.514681 0.000000 2.740421 4.548592 2.660417 2.450683 4.930095 2.581012 1.490714 0.000000 4.555518 6.769786 4.536249 3.423312 2.417065 1.514403 2.498513 3.084232 0.000000 1.759391 4.006641 3.569540 3.473626 6.011371 3.336926 2.531457 1.395655 3.965030 0.000000 4.025773 4.013288 3.115436 3.211273 4.703240 3.513432 2.497415 1.398762 3.492843 2.393196 0.000000 4.660557 6.181267 5.464068 4.513226 2.793998 2.545226 3.380723 3.407772 1.394874 3.957327 3.660248 0.000000 5.824250 7.615204 4.902192 3.833405 1.335119 2.531461 3.281293 3.999529 1.399009 5.107431 4.073012 2.386305 0.000000 2.707362 2.716646 4.584607 4.724606 6.765387 4.597518 3.814374 2.437497 4.954041 1.392461 2.785366 4.637215 6.056942 0.000000 4.537159 2.726862 4.232771 4.528265 5.612265 4.723024 3.786129 2.433086 4.573150 2.778100 1.388878 4.376247 5.195924 2.425251 0.000000 3.999234 1.755768 4.841183 5.132859 6.571295 5.150067 4.282367 2.792841 5.188979 2.390441 2.394108 4.802763 6.073440 1.389454 1.392007 0.000000 5.966555 6.563530 6.483669 5.611346 2.403238 3.809900 4.562229 4.475152 2.403467 5.083468 4.350277 1.391485 2.716399 5.535327 4.854655 5.413578 0.000000 6.931288 7.442521 6.668179 5.789917 1.337360 4.250254 4.965156 5.101008 2.737958 5.976878 4.797750 2.393813 2.283437 6.518812 5.436201 6.258608 1.393448 0.000000 5.355308 7.726569 1.428270 2.303621 6.870083 4.687923 3.458260 4.085651 5.632007 4.943093 4.456873 6.702299 5.785324 5.938462 5.532534 6.177260 7.688600 7.716671 0.000000 4.207608 7.888163 3.829203 2.440941 4.030874 1.091548 2.124485 3.475920 2.160551 4.267720 4.384258 3.381885 2.714397 5.587955 5.673182 6.162680 4.528715 4.740074 4.592861 0.000000 2.883405 6.788529 4.251720 3.103373 4.540613 1.093716 2.136113 2.851427 2.147113 3.131788 3.985118 2.678792 3.392811 4.365588 5.015651 5.153308 4.051704 4.771192 5.348073 1.766505 0.000000 4.880698 4.869679 3.080226 3.131935 4.132820 3.616007 2.677701 2.141141 3.399012 3.373082 1.082896 3.794749 3.595572 3.868252 2.143044 3.377844 4.304311 4.427528 4.249252 4.324001 4.334874 0.000000 3.986342 5.719417 5.629640 4.749686 3.879121 2.764398 3.507998 3.295958 2.154793 3.447874 3.765223 1.085137 3.380002 4.030712 4.302499 4.405600 2.157100 3.386624 6.943256 3.713298 2.484496 4.186474 0.000000 6.142440 8.263488 4.598490 3.504857 2.060462 2.731138 3.324914 4.324241 2.154662 5.529224 4.461057 3.378064 1.087526 6.595409 5.711287 6.651492 3.803593 3.253487 5.246902 2.530315 3.727936 3.857035 4.290227 0.000000 2.836098 2.862481 5.435120 5.579071 7.692105 5.359624 4.683695 3.414404 5.790591 2.153865 3.866352 5.372802 6.977589 1.081010 3.406555 2.154994 6.278811 7.368249 6.734510 6.328543 4.946700 4.949236 4.611525 7.539503 0.000000 5.618912 2.866697 4.915000 5.293236 5.823362 5.555883 4.651041 3.414602 5.209845 3.859935 2.154606 4.969814 5.619181 3.402379 1.081853 2.150862 5.183419 5.599253 6.103896 6.469169 5.944110 2.481133 5.026553 6.136217 4.296862 0.000000 6.396064 6.448700 7.323534 6.524583 3.371996 4.701127 5.404229 5.102964 3.395725 5.500925 4.915948 2.160806 3.799310 5.723652 5.150047 5.542408 1.083649 2.154495 8.588374 5.485739 4.775206 4.998413 2.504656 4.886103 6.351962 5.407303 0.000000 7.948781 7.976066 7.615064 6.799038 2.061635 5.335217 6.007243 6.064180 3.823727 6.924570 5.612551 3.386569 3.252014 7.347044 6.102366 6.955060 2.158530 1.086177 8.634154 5.797710 5.845794 5.188463 4.298747 4.116226 8.182632 6.104834 2.492747 0.000000 5.819971 7.618265 2.012297 3.217017 7.646377 5.583652 4.230202 4.547221 6.467369 5.290851 4.739675 7.436686 6.636707 6.090598 5.610589 6.218230 8.379801 8.430282 1.090109 5.600207 6.199653 4.579071 7.631179 6.156489 6.846633 6.089190 9.225008 9.307691 0.000000 6.131715 8.321873 2.086020 2.581980 6.490841 4.834811 3.782020 4.570119 5.598746 5.621215 4.772817 6.770157 5.485771 6.640862 5.927393 6.755643 7.635429 7.467335 1.093911 4.606939 5.652269 4.320724 7.172765 4.803006 7.515982 6.384908 8.595059 8.327572 1.789156 0.000000 5.295092 8.361378 2.085373 2.586152 7.417231 4.834400 3.767620 4.564102 5.983034 5.246650 5.194364 7.094662 6.233767 6.339457 6.293451 6.784632 8.188933 8.282967 1.093776 4.588336 5.362699 5.100842 7.259297 5.652502 7.029566 6.968428 9.099238 9.251104 1.788397 1.789319 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3309147 0.2421360 0.1845953 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= 1.39D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.84D-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= 521 520 520 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04559993763 -1646.04559993750 0.000000000126 -1646.04559994 2 1.640832622085e+03 -7.097294483551e+03 2.199539639034e+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. PT730.600S Wed Nov 24 14:57:29 2021 GINC-DEPAZ09 PAULAPLA 24-Nov-2021 0 Wavefunction pyrifenox_Z CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0455999 RMSD=7.100e-09 Dipole=-0.2451769,-0.0552165,-0.1915176 Quadrupole=-8.0680724,7.222989,0.8450834,-3.4115424,-3.9438106,-4.4447946 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5124901205 -1.1736881764 -2.6948865779 0 -4.3775208689 1.1388188553 0.3039963944 0 0.5591245879 -2.9818880132 0.9341099107 0 1.595705504 -2.2458038681 0.3604914154 0 3.3184356827 2.2444476566 1.9066585645 0 2.2539287881 -0.2369777079 -0.7457383631 0 1.2020367764 -1.1293849778 -0.1201251372 0 -0.1960179461 -0.6199760991 -0.0297118605 0 2.3856306146 1.0669583257 0.0130908723 0 -1.044723763 -0.55604825 -1.135815184 0 -0.6758741343 -0.1332231206 1.190674743 0 1.6747203444 2.2100603227 -0.3524207762 0 3.1899972423 1.1486427753 1.154821699 0 -2.3286606717 -0.0242038343 -1.0486724872 0 -1.9503327398 0.4062165514 1.3079030317 0 -2.7645892177 0.4563237579 0.1800022331 0 1.7970916494 3.36162117 0.4190467445 0 2.6278626953 3.32851087 1.5372691192 0 1.0698076584 -4.2281511673 1.4094904992 0 3.1998522803 -0.7816294734 -0.7535558195 0 1.9746091857 -0.0344226689 -1.7836052673 0 -0.0287954681 -0.1749210945 2.0579776064 0 1.031218984 2.1953434582 -1.2260412461 0 3.7570473788 0.2778835031 1.4756721773 0 -2.9700629705 0.0097404474 -1.9181739894 0 -2.3081953549 0.784829507 2.2560554116 0 1.2598081255 4.2671259874 0.162759165 0 2.7456169347 4.2081900714 2.1634303758 0 0.2129618077 -4.7426325059 1.844762992 0 1.8382016447 -4.0697919014 2.1718127443 0 1.4817377408 -4.8195194592 0.5867247118 Gaussian 16 24-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 geom=checkguess=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_Z/gas/CONF19/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_Z CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 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 1610.9098408749 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 -0.0332183805 0.000000 5.411049 0.000000 4.193753 6.461249 0.000000 3.863839 6.865733 1.394761 0.000000 6.894481 7.938431 5.989510 5.051811 0.000000 3.511364 6.853531 3.637140 2.385872 3.784951 0.000000 3.093697 6.037888 2.226323 1.277638 4.468752 1.514681 0.000000 2.740421 4.548592 2.660417 2.450683 4.930095 2.581012 1.490714 0.000000 4.555518 6.769786 4.536249 3.423312 2.417065 1.514403 2.498513 3.084232 0.000000 1.759391 4.006641 3.569540 3.473626 6.011371 3.336926 2.531457 1.395655 3.965030 0.000000 4.025773 4.013288 3.115436 3.211273 4.703240 3.513432 2.497415 1.398762 3.492843 2.393196 0.000000 4.660557 6.181267 5.464068 4.513226 2.793998 2.545226 3.380723 3.407772 1.394874 3.957327 3.660248 0.000000 5.824250 7.615204 4.902192 3.833405 1.335119 2.531461 3.281293 3.999529 1.399009 5.107431 4.073012 2.386305 0.000000 2.707362 2.716646 4.584607 4.724606 6.765387 4.597518 3.814374 2.437497 4.954041 1.392461 2.785366 4.637215 6.056942 0.000000 4.537159 2.726862 4.232771 4.528265 5.612265 4.723024 3.786129 2.433086 4.573150 2.778100 1.388878 4.376247 5.195924 2.425251 0.000000 3.999234 1.755768 4.841183 5.132859 6.571295 5.150067 4.282367 2.792841 5.188979 2.390441 2.394108 4.802763 6.073440 1.389454 1.392007 0.000000 5.966555 6.563530 6.483669 5.611346 2.403238 3.809900 4.562229 4.475152 2.403467 5.083468 4.350277 1.391485 2.716399 5.535327 4.854655 5.413578 0.000000 6.931288 7.442521 6.668179 5.789917 1.337360 4.250254 4.965156 5.101008 2.737958 5.976878 4.797750 2.393813 2.283437 6.518812 5.436201 6.258608 1.393448 0.000000 5.355308 7.726569 1.428270 2.303621 6.870083 4.687923 3.458260 4.085651 5.632007 4.943093 4.456873 6.702299 5.785324 5.938462 5.532534 6.177260 7.688600 7.716671 0.000000 4.207608 7.888163 3.829203 2.440941 4.030874 1.091548 2.124485 3.475920 2.160551 4.267720 4.384258 3.381885 2.714397 5.587955 5.673182 6.162680 4.528715 4.740074 4.592861 0.000000 2.883405 6.788529 4.251720 3.103373 4.540613 1.093716 2.136113 2.851427 2.147113 3.131788 3.985118 2.678792 3.392811 4.365588 5.015651 5.153308 4.051704 4.771192 5.348073 1.766505 0.000000 4.880698 4.869679 3.080226 3.131935 4.132820 3.616007 2.677701 2.141141 3.399012 3.373082 1.082896 3.794749 3.595572 3.868252 2.143044 3.377844 4.304311 4.427528 4.249252 4.324001 4.334874 0.000000 3.986342 5.719417 5.629640 4.749686 3.879121 2.764398 3.507998 3.295958 2.154793 3.447874 3.765223 1.085137 3.380002 4.030712 4.302499 4.405600 2.157100 3.386624 6.943256 3.713298 2.484496 4.186474 0.000000 6.142440 8.263488 4.598490 3.504857 2.060462 2.731138 3.324914 4.324241 2.154662 5.529224 4.461057 3.378064 1.087526 6.595409 5.711287 6.651492 3.803593 3.253487 5.246902 2.530315 3.727936 3.857035 4.290227 0.000000 2.836098 2.862481 5.435120 5.579071 7.692105 5.359624 4.683695 3.414404 5.790591 2.153865 3.866352 5.372802 6.977589 1.081010 3.406555 2.154994 6.278811 7.368249 6.734510 6.328543 4.946700 4.949236 4.611525 7.539503 0.000000 5.618912 2.866697 4.915000 5.293236 5.823362 5.555883 4.651041 3.414602 5.209845 3.859935 2.154606 4.969814 5.619181 3.402379 1.081853 2.150862 5.183419 5.599253 6.103896 6.469169 5.944110 2.481133 5.026553 6.136217 4.296862 0.000000 6.396064 6.448700 7.323534 6.524583 3.371996 4.701127 5.404229 5.102964 3.395725 5.500925 4.915948 2.160806 3.799310 5.723652 5.150047 5.542408 1.083649 2.154495 8.588374 5.485739 4.775206 4.998413 2.504656 4.886103 6.351962 5.407303 0.000000 7.948781 7.976066 7.615064 6.799038 2.061635 5.335217 6.007243 6.064180 3.823727 6.924570 5.612551 3.386569 3.252014 7.347044 6.102366 6.955060 2.158530 1.086177 8.634154 5.797710 5.845794 5.188463 4.298747 4.116226 8.182632 6.104834 2.492747 0.000000 5.819971 7.618265 2.012297 3.217017 7.646377 5.583652 4.230202 4.547221 6.467369 5.290851 4.739675 7.436686 6.636707 6.090598 5.610589 6.218230 8.379801 8.430282 1.090109 5.600207 6.199653 4.579071 7.631179 6.156489 6.846633 6.089190 9.225008 9.307691 0.000000 6.131715 8.321873 2.086020 2.581980 6.490841 4.834811 3.782020 4.570119 5.598746 5.621215 4.772817 6.770157 5.485771 6.640862 5.927393 6.755643 7.635429 7.467335 1.093911 4.606939 5.652269 4.320724 7.172765 4.803006 7.515982 6.384908 8.595059 8.327572 1.789156 0.000000 5.295092 8.361378 2.085373 2.586152 7.417231 4.834400 3.767620 4.564102 5.983034 5.246650 5.194364 7.094662 6.233767 6.339457 6.293451 6.784632 8.188933 8.282967 1.093776 4.588336 5.362699 5.100842 7.259297 5.652502 7.029566 6.968428 9.099238 9.251104 1.788397 1.789319 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3309147 0.2421360 0.1845953 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= 1.39D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.84D-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= 521 520 520 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04559993763 -1646.04559993734 0.000000000281 -1646.04559994 2 1.640832622085e+03 -7.097294483551e+03 2.199539639034e+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 4.7086 263.31 0.0095 0.000 73 78 -0.15620 73 79 0.10449 74 78 0.23399 74 79 -0.14671 75 78 0.40509 75 79 -0.24730 76 78 0.32219 76 79 -0.17381 -1645.87256230 2 Singlet-A 4.8987 253.10 0.0280 0.000 73 80 0.10803 74 78 -0.13474 74 80 -0.13126 75 77 0.21768 75 80 -0.17687 76 77 0.55313 76 79 -0.13051 3 Singlet-A 4.9128 252.37 0.0074 0.000 72 77 0.26525 73 77 -0.16920 74 79 0.11320 75 78 -0.19360 75 79 -0.12285 76 77 0.24331 76 78 0.32601 76 79 0.37652 4 Singlet-A 4.9826 248.84 0.0060 0.000 73 77 0.18832 73 80 -0.11735 74 77 -0.24558 74 80 0.19267 75 77 -0.17412 75 78 0.11248 75 79 0.14369 75 80 0.35250 76 77 0.22263 76 78 0.10963 76 80 0.29082 5 Singlet-A 5.1419 241.13 0.1023 0.000 70 80 0.10221 74 78 -0.16816 75 77 0.17136 75 78 -0.24516 75 79 0.19651 76 77 -0.17026 76 78 0.46586 76 79 -0.22497 6 Singlet-A 5.1711 239.76 0.0038 0.000 72 77 -0.16393 72 79 0.12411 73 77 0.12211 74 78 -0.17070 74 79 -0.24629 75 78 0.24276 75 79 0.18617 76 78 0.10123 76 79 0.44615 7 Singlet-A 5.2728 235.14 0.0567 0.000 70 80 -0.11701 74 77 -0.31235 74 78 0.40598 74 79 -0.16643 75 77 0.28959 75 78 -0.14862 76 80 0.10566 8 Singlet-A 5.3377 232.28 0.0065 0.000 71 77 0.13656 72 77 0.18000 73 77 0.29191 74 77 0.44826 74 78 0.15114 75 77 0.24757 75 80 0.11514 76 80 0.16248 9 Singlet-A 5.3781 230.54 0.0206 0.000 70 80 -0.13153 73 78 0.39673 74 78 0.18920 74 79 -0.13328 75 77 -0.34474 75 79 0.14654 76 78 0.12914 76 79 -0.13713 76 80 -0.20233 10 Singlet-A 5.4605 227.06 0.0181 0.000 72 77 0.10803 73 77 0.40696 73 78 -0.30615 73 79 0.13908 74 79 -0.22057 75 77 -0.20333 75 78 -0.22997 76 80 -0.13087 PT23683S Wed Nov 24 15:13:58 2021 GINC-DEPAZ09 PAULAPLA 24-Nov-2021 0 Electronic spectrum pyrifenox_ZCONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0455999 RMSD=7.097e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5124901205 -1.1736881764 -2.6948865779 0 -4.3775208689 1.1388188553 0.3039963944 0 0.5591245879 -2.9818880132 0.9341099107 0 1.595705504 -2.2458038681 0.3604914154 0 3.3184356827 2.2444476566 1.9066585645 0 2.2539287881 -0.2369777079 -0.7457383631 0 1.2020367764 -1.1293849778 -0.1201251372 0 -0.1960179461 -0.6199760991 -0.0297118605 0 2.3856306146 1.0669583257 0.0130908723 0 -1.044723763 -0.55604825 -1.135815184 0 -0.6758741343 -0.1332231206 1.190674743 0 1.6747203444 2.2100603227 -0.3524207762 0 3.1899972423 1.1486427753 1.154821699 0 -2.3286606717 -0.0242038343 -1.0486724872 0 -1.9503327398 0.4062165514 1.3079030317 0 -2.7645892177 0.4563237579 0.1800022331 0 1.7970916494 3.36162117 0.4190467445 0 2.6278626953 3.32851087 1.5372691192 0 1.0698076584 -4.2281511673 1.4094904992 0 3.1998522803 -0.7816294734 -0.7535558195 0 1.9746091857 -0.0344226689 -1.7836052673 0 -0.0287954681 -0.1749210945 2.0579776064 0 1.031218984 2.1953434582 -1.2260412461 0 3.7570473788 0.2778835031 1.4756721773 0 -2.9700629705 0.0097404474 -1.9181739894 0 -2.3081953549 0.784829507 2.2560554116 0 1.2598081255 4.2671259874 0.162759165 0 2.7456169347 4.2081900714 2.1634303758 0 0.2129618077 -4.7426325059 1.844762992 0 1.8382016447 -4.0697919014 2.1718127443 0 1.4817377408 -4.8195194592 0.5867247118 Gaussian 16 24-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 geom=checkguess=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_Z/gas/CONF19/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_Z CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 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 1610.9098408749 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 -0.0332183805 0.000000 5.411049 0.000000 4.193753 6.461249 0.000000 3.863839 6.865733 1.394761 0.000000 6.894481 7.938431 5.989510 5.051811 0.000000 3.511364 6.853531 3.637140 2.385872 3.784951 0.000000 3.093697 6.037888 2.226323 1.277638 4.468752 1.514681 0.000000 2.740421 4.548592 2.660417 2.450683 4.930095 2.581012 1.490714 0.000000 4.555518 6.769786 4.536249 3.423312 2.417065 1.514403 2.498513 3.084232 0.000000 1.759391 4.006641 3.569540 3.473626 6.011371 3.336926 2.531457 1.395655 3.965030 0.000000 4.025773 4.013288 3.115436 3.211273 4.703240 3.513432 2.497415 1.398762 3.492843 2.393196 0.000000 4.660557 6.181267 5.464068 4.513226 2.793998 2.545226 3.380723 3.407772 1.394874 3.957327 3.660248 0.000000 5.824250 7.615204 4.902192 3.833405 1.335119 2.531461 3.281293 3.999529 1.399009 5.107431 4.073012 2.386305 0.000000 2.707362 2.716646 4.584607 4.724606 6.765387 4.597518 3.814374 2.437497 4.954041 1.392461 2.785366 4.637215 6.056942 0.000000 4.537159 2.726862 4.232771 4.528265 5.612265 4.723024 3.786129 2.433086 4.573150 2.778100 1.388878 4.376247 5.195924 2.425251 0.000000 3.999234 1.755768 4.841183 5.132859 6.571295 5.150067 4.282367 2.792841 5.188979 2.390441 2.394108 4.802763 6.073440 1.389454 1.392007 0.000000 5.966555 6.563530 6.483669 5.611346 2.403238 3.809900 4.562229 4.475152 2.403467 5.083468 4.350277 1.391485 2.716399 5.535327 4.854655 5.413578 0.000000 6.931288 7.442521 6.668179 5.789917 1.337360 4.250254 4.965156 5.101008 2.737958 5.976878 4.797750 2.393813 2.283437 6.518812 5.436201 6.258608 1.393448 0.000000 5.355308 7.726569 1.428270 2.303621 6.870083 4.687923 3.458260 4.085651 5.632007 4.943093 4.456873 6.702299 5.785324 5.938462 5.532534 6.177260 7.688600 7.716671 0.000000 4.207608 7.888163 3.829203 2.440941 4.030874 1.091548 2.124485 3.475920 2.160551 4.267720 4.384258 3.381885 2.714397 5.587955 5.673182 6.162680 4.528715 4.740074 4.592861 0.000000 2.883405 6.788529 4.251720 3.103373 4.540613 1.093716 2.136113 2.851427 2.147113 3.131788 3.985118 2.678792 3.392811 4.365588 5.015651 5.153308 4.051704 4.771192 5.348073 1.766505 0.000000 4.880698 4.869679 3.080226 3.131935 4.132820 3.616007 2.677701 2.141141 3.399012 3.373082 1.082896 3.794749 3.595572 3.868252 2.143044 3.377844 4.304311 4.427528 4.249252 4.324001 4.334874 0.000000 3.986342 5.719417 5.629640 4.749686 3.879121 2.764398 3.507998 3.295958 2.154793 3.447874 3.765223 1.085137 3.380002 4.030712 4.302499 4.405600 2.157100 3.386624 6.943256 3.713298 2.484496 4.186474 0.000000 6.142440 8.263488 4.598490 3.504857 2.060462 2.731138 3.324914 4.324241 2.154662 5.529224 4.461057 3.378064 1.087526 6.595409 5.711287 6.651492 3.803593 3.253487 5.246902 2.530315 3.727936 3.857035 4.290227 0.000000 2.836098 2.862481 5.435120 5.579071 7.692105 5.359624 4.683695 3.414404 5.790591 2.153865 3.866352 5.372802 6.977589 1.081010 3.406555 2.154994 6.278811 7.368249 6.734510 6.328543 4.946700 4.949236 4.611525 7.539503 0.000000 5.618912 2.866697 4.915000 5.293236 5.823362 5.555883 4.651041 3.414602 5.209845 3.859935 2.154606 4.969814 5.619181 3.402379 1.081853 2.150862 5.183419 5.599253 6.103896 6.469169 5.944110 2.481133 5.026553 6.136217 4.296862 0.000000 6.396064 6.448700 7.323534 6.524583 3.371996 4.701127 5.404229 5.102964 3.395725 5.500925 4.915948 2.160806 3.799310 5.723652 5.150047 5.542408 1.083649 2.154495 8.588374 5.485739 4.775206 4.998413 2.504656 4.886103 6.351962 5.407303 0.000000 7.948781 7.976066 7.615064 6.799038 2.061635 5.335217 6.007243 6.064180 3.823727 6.924570 5.612551 3.386569 3.252014 7.347044 6.102366 6.955060 2.158530 1.086177 8.634154 5.797710 5.845794 5.188463 4.298747 4.116226 8.182632 6.104834 2.492747 0.000000 5.819971 7.618265 2.012297 3.217017 7.646377 5.583652 4.230202 4.547221 6.467369 5.290851 4.739675 7.436686 6.636707 6.090598 5.610589 6.218230 8.379801 8.430282 1.090109 5.600207 6.199653 4.579071 7.631179 6.156489 6.846633 6.089190 9.225008 9.307691 0.000000 6.131715 8.321873 2.086020 2.581980 6.490841 4.834811 3.782020 4.570119 5.598746 5.621215 4.772817 6.770157 5.485771 6.640862 5.927393 6.755643 7.635429 7.467335 1.093911 4.606939 5.652269 4.320724 7.172765 4.803006 7.515982 6.384908 8.595059 8.327572 1.789156 0.000000 5.295092 8.361378 2.085373 2.586152 7.417231 4.834400 3.767620 4.564102 5.983034 5.246650 5.194364 7.094662 6.233767 6.339457 6.293451 6.784632 8.188933 8.282967 1.093776 4.588336 5.362699 5.100842 7.259297 5.652502 7.029566 6.968428 9.099238 9.251104 1.788397 1.789319 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3309147 0.2421360 0.1845953 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= 1.12D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 7.56D-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= 973 973 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04901351991 -1646.10663856215 -0.057625042241 -1646.10649142171 0.000147140444 -1646.10702647891 -0.000535057196 -1646.10705334502 -0.000026866118 -1646.10705915345 -0.000005808424 -1646.10706027816 -0.000001124710 -1646.10706034136 -0.000000063206 -1646.10706036114 -0.000000019777 -1646.10706036167 -0.000000000528 -1646.10706036182 -0.000000000155 -1646.10706036203 -0.000000000201 -1646.10706036 12 1.640561096554e+03 -7.097399806126e+03 2.199855026716e+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. PT23025.900S Wed Nov 24 15:29:58 2021 GINC-DEPAZ09 PAULAPLA 24-Nov-2021 0 Single Point pyrifenox_Z CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1070604 RMSD=6.955e-09 Dipole=-0.2555973,-0.0518992,-0.1913192 Quadrupole=-7.7664463,6.9093412,0.8571051,-3.053986,-3.8841588,-4.2772893 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5124901205 -1.1736881764 -2.6948865779 0 -4.3775208689 1.1388188553 0.3039963944 0 0.5591245879 -2.9818880132 0.9341099107 0 1.595705504 -2.2458038681 0.3604914154 0 3.3184356827 2.2444476566 1.9066585645 0 2.2539287881 -0.2369777079 -0.7457383631 0 1.2020367764 -1.1293849778 -0.1201251372 0 -0.1960179461 -0.6199760991 -0.0297118605 0 2.3856306146 1.0669583257 0.0130908723 0 -1.044723763 -0.55604825 -1.135815184 0 -0.6758741343 -0.1332231206 1.190674743 0 1.6747203444 2.2100603227 -0.3524207762 0 3.1899972423 1.1486427753 1.154821699 0 -2.3286606717 -0.0242038343 -1.0486724872 0 -1.9503327398 0.4062165514 1.3079030317 0 -2.7645892177 0.4563237579 0.1800022331 0 1.7970916494 3.36162117 0.4190467445 0 2.6278626953 3.32851087 1.5372691192 0 1.0698076584 -4.2281511673 1.4094904992 0 3.1998522803 -0.7816294734 -0.7535558195 0 1.9746091857 -0.0344226689 -1.7836052673 0 -0.0287954681 -0.1749210945 2.0579776064 0 1.031218984 2.1953434582 -1.2260412461 0 3.7570473788 0.2778835031 1.4756721773 0 -2.9700629705 0.0097404474 -1.9181739894 0 -2.3081953549 0.784829507 2.2560554116 0 1.2598081255 4.2671259874 0.162759165 0 2.7456169347 4.2081900714 2.1634303758 0 0.2129618077 -4.7426325059 1.844762992 0 1.8382016447 -4.0697919014 2.1718127443 0 1.4817377408 -4.8195194592 0.5867247118