Gaussian 16 GINC-BELVIS10 PAULAPLA Optimization pyrifenox_E CONF9 water EM64L-G16RevC.01 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873789/Gau-16438.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873789/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF9/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_E CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7267 1.7278 1.3627 1.4158 1.2717 1.3273 1.3282 1.5049 1.5054 1.0887 1.0915 1.4817 1.3918 1.3921 1.3894 1.39 1.3872 1.3834 1.0825 1.3844 1.0827 1.0854 1.3842 1.0811 1.3858 1.0807 1.3856 1.0812 1.0836 1.0919 1.092 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 110.166 113.3441 117.5476 108.8409 111.4637 108.7986 110.5269 109.8752 107.3056 126.9988 116.128 116.8282 122.6409 119.3807 117.9327 121.5867 120.9237 117.4243 120.3902 118.0171 121.5803 121.7369 119.2216 119.0405 119.0476 120.4474 120.5044 124.1447 116.1417 119.7099 118.667 120.4949 120.8377 118.6482 120.3271 121.0246 119.0251 119.5492 121.4246 118.5783 121.1738 120.2479 123.2542 116.5867 120.1588 111.8962 111.7937 106.1404 109.1782 108.8549 108.8614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 178.9083 59.6491 -63.1712 178.2631 -0.9113 -178.3792 -0.1787 -179.4815 0.0698 179.9014 -96.9894 80.463 25.1696 -157.378 143.3002 -39.2473 87.9892 -88.995 -34.7354 148.2805 -152.9717 30.0442 73.0387 -109.4705 -104.6953 72.7955 -0.2877 178.4048 -177.8129 0.8796 -178.8282 1.5568 -1.2197 179.1653 -177.7461 2.5126 -0.6608 179.598 177.5856 -3.135 0.4798 179.7592 178.6567 -1.1098 -0.0658 -179.8323 0.73 -179.3863 -179.6544 0.2293 0.5714 -179.4588 -179.6875 0.2823 179.9316 -0.4553 -0.3027 179.3104 179.7423 0.1312 -0.1405 -179.7516 -0.2745 179.8996 179.7554 -0.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1635.4378148559 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= 1.09D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.33D-07 NBFU= 504 Berny optimization. local minimum Step number 10 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00656 0.01066 0.01383 0.01592 0.01805 0.01865 0.02053 0.02218 0.02248 0.02258 0.02262 0.02274 0.02276 0.02286 0.02286 0.02296 0.02298 0.02316 0.02364 0.02454 0.02561 0.02852 0.03868 0.05615 0.06556 0.09366 0.10282 0.10780 0.13117 0.14612 0.15958 0.15999 0.16000 0.16000 0.16003 0.16011 0.16028 0.16040 0.16583 0.18775 0.19837 0.21980 0.22417 0.23081 0.23515 0.23881 0.24574 0.24924 0.24989 0.25059 0.25232 0.26697 0.27667 0.29752 0.32067 0.32359 0.32807 0.34576 0.34631 0.34811 0.34852 0.35015 0.35324 0.35461 0.35663 0.35700 0.35755 0.35862 0.35904 0.36057 0.38373 0.42666 0.43398 0.43558 0.44531 0.45815 0.47473 0.47920 0.47989 0.48330 0.48354 0.49780 0.50902 0.58717 0.59578 0.86029 -4.19469340e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.32748 3.32926 2.65441 2.71162 2.41657 2.53257 2.53485 2.86110 2.86181 2.05651 2.06533 2.81949 2.64326 2.64404 2.63721 2.63875 2.63184 2.62595 2.04799 2.62788 2.04937 2.05172 2.62448 2.04358 2.62817 2.04444 2.63074 2.04725 2.05033 2.06610 2.06587 2.06017 1.91175 1.97380 2.04598 1.91056 1.92602 1.88344 1.93067 1.91699 1.89550 2.21509 2.02415 2.04364 2.14518 2.08013 2.05641 2.11972 2.10838 2.05340 2.10659 2.04979 2.12658 2.12403 2.07466 2.08449 2.07773 2.09590 2.10953 2.16570 2.03127 2.08622 2.06401 2.10645 2.11270 2.06811 2.10683 2.10825 2.07314 2.08302 2.12701 2.07169 2.11508 2.09640 2.15183 2.03222 2.09913 1.93448 1.93316 1.83756 1.92226 1.91719 1.91757 -3.11687 1.07998 -1.05916 -3.13107 0.00367 -3.11039 -0.00037 3.13860 0.00777 -3.13700 -1.85814 1.25565 0.27068 -2.89872 2.33930 -0.83010 1.52210 -1.55558 -0.60393 2.60158 -2.69612 0.50939 1.32015 -1.88074 -1.79671 1.28558 -0.01573 3.10254 -3.09878 0.01949 -3.10836 0.03551 -0.02306 3.12081 -3.08067 0.05246 -0.00106 3.13208 3.07718 -0.06171 -0.00286 3.14143 3.11317 -0.02080 -0.00582 -3.13979 0.01283 -3.13228 -3.13104 0.00703 0.00779 -3.13929 -3.12528 0.01083 -3.14103 -0.00513 -0.00709 3.12882 3.13758 0.00170 -0.00049 -3.13636 -0.01160 3.13328 3.13541 -0.00289 0.00000 0.00000 -0.00004 0.00003 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00008 -0.00005 -0.00002 -0.00004 0.00002 0.00001 -0.00003 -0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00005 -0.00004 -0.00004 0.00011 -0.00005 0.00000 0.00000 -0.00001 -0.00000 -0.00011 0.00005 -0.00014 0.00002 -0.00017 -0.00000 0.00018 0.00013 0.00021 0.00016 0.00021 0.00016 0.00020 0.00018 0.00005 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00005 -0.00000 -0.00000 0.00005 0.00005 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 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 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00004 0.00003 -0.00007 0.00010 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00005 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 -0.00006 -0.00001 -0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00004 -0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00004 -0.00000 0.00000 -0.00005 0.00005 -0.00005 0.00009 -0.00004 0.00005 -0.00004 -0.00001 -0.00006 -0.00002 0.00008 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00004 -0.00010 0.00006 0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00007 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00036 -0.00035 -0.00036 -0.00013 0.00010 -0.00001 -0.00003 0.00004 -0.00006 0.00011 -0.00013 0.00018 -0.00006 0.00014 -0.00009 0.00008 0.00002 0.00005 -0.00001 0.00006 -0.00000 -0.00026 -0.00014 -0.00006 0.00006 -0.00008 0.00013 -0.00021 0.00001 -0.00007 -0.00009 0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00005 0.00004 0.00005 -0.00003 -0.00001 0.00016 0.00013 -0.00004 -0.00007 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00006 0.00005 0.00002 0.00002 -0.00001 -0.00003 0.00007 -0.00004 0.00006 0.00005 0.00005 -0.00009 0.00009 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00000 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00005 -0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00012 -0.00007 -0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00006 0.00008 -0.00006 0.00009 -0.00002 0.00004 -0.00003 -0.00000 -0.00005 -0.00001 0.00007 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00005 0.00003 -0.00008 0.00005 0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00004 0.00006 0.00002 -0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00003 -0.00004 -0.00000 0.00003 0.00002 0.00003 -0.00006 -0.00041 -0.00039 -0.00040 -0.00002 0.00005 -0.00001 -0.00002 0.00003 -0.00006 -0.00001 -0.00007 0.00003 -0.00004 -0.00002 -0.00009 0.00026 0.00015 0.00026 0.00015 0.00027 0.00016 -0.00007 0.00004 -0.00001 0.00010 -0.00012 0.00010 -0.00023 -0.00000 -0.00005 -0.00007 0.00005 0.00003 -0.00008 -0.00006 0.00003 0.00004 0.00009 0.00010 -0.00002 -0.00000 0.00018 0.00014 -0.00004 -0.00008 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 0.00004 0.00003 0.00007 0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00007 -0.00003 0.00007 3.32754 3.32931 2.65432 2.71172 2.41656 2.53255 2.53485 2.86111 2.86178 2.05650 2.06533 2.81943 2.64323 2.64402 2.63718 2.63873 2.63181 2.62595 2.04799 2.62787 2.04937 2.05172 2.62446 2.04356 2.62813 2.04443 2.63068 2.04724 2.05032 2.06607 2.06585 2.06016 1.91174 1.97383 2.04597 1.91069 1.92595 1.88339 1.93067 1.91697 1.89551 2.21507 2.02409 2.04372 2.14512 2.08022 2.05639 2.11975 2.10836 2.05339 2.10654 2.04978 2.12665 2.12403 2.07465 2.08450 2.07772 2.09591 2.10953 2.16572 2.03122 2.08625 2.06393 2.10650 2.11273 2.06808 2.10685 2.10825 2.07312 2.08299 2.12707 2.07170 2.11508 2.09639 2.15183 2.03219 2.09916 1.93445 1.93312 1.83755 1.92228 1.91721 1.91760 -3.11693 1.07957 -1.05955 -3.13147 0.00364 -3.11035 -0.00038 3.13857 0.00780 -3.13706 -1.85815 1.25557 0.27071 -2.89876 2.33927 -0.83019 1.52235 -1.55543 -0.60367 2.60173 -2.69585 0.50955 1.32008 -1.88071 -1.79672 1.28568 -0.01585 3.10264 -3.09901 0.01948 -3.10840 0.03544 -0.02301 3.12084 -3.08075 0.05240 -0.00103 3.13212 3.07727 -0.06161 -0.00288 3.14143 3.11335 -0.02066 -0.00586 -3.13987 0.01278 -3.13230 -3.13107 0.00703 0.00778 -3.13929 -3.12530 0.01082 -3.14104 -0.00509 -0.00706 3.12889 3.13763 0.00171 -0.00047 -3.13639 -0.01162 3.13336 3.13538 -0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001016 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.078032e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 1.7608 1.7618 1.4047 1.4349 1.2788 1.3402 1.3414 1.514 1.5144 1.0883 1.0929 1.492 1.3988 1.3992 1.3955 1.3964 1.3927 1.3896 1.0838 1.3906 1.0845 1.0857 1.3888 1.0814 1.3908 1.0819 1.3921 1.0834 1.085 1.0933 1.0932 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.5349 113.0906 117.2263 109.4672 110.353 107.913 110.6194 109.8357 108.6041 126.9152 115.9752 117.0921 122.9098 119.1828 117.8238 121.4508 120.8014 117.6509 120.6988 117.4441 121.8443 121.6982 118.8694 119.4323 119.045 120.0861 120.8671 124.0854 116.3829 119.5314 118.2593 120.6906 121.0487 118.4937 120.7122 120.7937 118.7824 119.3483 121.8685 118.699 121.1853 120.1149 123.2905 116.4377 120.2715 110.8377 110.7621 105.2843 110.1372 109.8467 109.8689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -178.5837 61.8785 -60.6855 -179.397 0.21 -178.2123 -0.0214 179.8284 0.4452 -179.7367 -106.4637 71.9432 15.5086 -166.0845 134.0319 -47.5612 87.2097 -89.1282 -34.6027 149.0595 -154.4763 29.1859 75.6392 -107.7586 -102.944 73.6583 -0.9013 177.7623 -177.5471 1.1165 -178.0958 2.0343 -1.321 178.8091 -176.5094 3.0059 -0.0605 179.4548 176.3094 -3.536 -0.1638 179.9908 178.3717 -1.1918 -0.3334 -179.897 0.7352 -179.4666 -179.3956 0.4026 0.4462 -179.8679 -179.0651 0.6208 -179.968 -0.2938 -0.4061 179.2681 179.77 0.0976 -0.028 -179.7004 -0.6648 179.5238 179.6459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0349440321 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.350608 0.000000 4.238506 8.001170 0.000000 3.296701 6.671418 1.362741 0.000000 3.978344 7.065808 5.698122 5.352165 0.000000 3.943330 6.775331 2.717900 2.487088 3.764236 0.000000 3.074047 5.989098 2.201779 1.271737 4.436666 1.504917 0.000000 2.711112 4.508128 3.568630 2.339310 4.533653 2.544193 1.481695 0.000000 3.562634 7.060467 3.467614 3.318375 2.401020 1.505445 2.448354 3.198210 0.000000 1.726673 3.972747 4.354978 3.113573 4.339049 3.528894 2.521365 1.391832 3.654773 0.000000 3.987943 3.974866 4.502401 3.335058 5.375367 3.224732 2.481397 1.392108 4.127358 2.385460 0.000000 3.911958 8.190312 3.466231 3.716241 2.778193 2.527414 3.271843 4.240020 1.389364 4.522593 5.334670 0.000000 3.595586 6.466459 4.730074 4.315632 1.327282 2.519772 3.272929 3.438000 1.390014 3.569818 4.211364 2.375170 0.000000 2.675102 2.687416 5.695001 4.403649 5.050269 4.721199 3.796463 2.425685 4.818984 1.387244 2.770912 5.763211 4.431664 0.000000 4.498488 2.695819 5.805951 4.560843 5.978316 4.494965 3.767335 2.424442 5.191826 2.772424 1.383424 6.428137 4.972242 2.415895 0.000000 3.961472 1.727829 6.290064 4.974826 5.819850 5.097066 4.261320 2.780310 5.464449 2.383855 2.381696 6.592813 5.051167 1.384194 1.385774 0.000000 4.261342 8.690576 4.720356 4.903195 2.387963 3.786044 4.457063 5.189914 2.390563 5.163655 6.322403 1.384424 2.701899 6.264097 7.261500 7.218979 0.000000 4.264678 8.142156 5.670229 5.571848 1.328168 4.225619 4.892449 5.267631 2.721873 5.044824 6.291561 2.381577 2.270747 5.910212 7.019651 6.835991 1.385639 0.000000 4.928763 8.826970 1.415820 2.278573 6.896125 4.130910 3.431859 4.615092 4.784290 5.235875 5.540397 4.564762 6.027918 6.520196 6.765241 7.171142 5.679233 6.727656 0.000000 4.777464 7.770570 2.406726 2.704969 4.506514 1.088671 2.156147 3.444271 2.144981 4.495572 4.039696 2.700881 3.361174 5.731687 5.375603 6.080397 4.056310 4.753038 3.773039 0.000000 4.533683 6.419114 3.649859 3.264493 3.973186 1.091506 2.124809 2.660322 2.138934 3.755971 2.871463 3.376534 2.658751 4.725566 4.049752 4.827479 4.506252 4.696541 5.046435 1.756003 0.000000 4.849786 4.826185 4.444314 3.480225 5.862748 3.152459 2.670226 2.140328 4.335514 3.368333 1.082465 5.549301 4.598965 3.853352 2.130600 3.361259 6.666919 6.750507 5.507736 3.748894 2.628863 0.000000 4.389628 8.830099 2.869614 3.495866 3.860852 2.749209 3.376904 4.601374 2.151053 5.027374 5.700999 1.082670 3.368046 6.356663 6.907245 7.169811 2.147201 3.371114 3.822111 2.535527 3.728911 5.798521 0.000000 3.879418 5.698778 5.180497 4.566318 2.051683 2.724692 3.371967 3.170321 2.146132 3.376925 3.622732 3.365847 1.085450 3.998373 4.214803 4.366975 3.786942 3.238267 6.517413 3.681166 2.452890 4.018982 4.278105 0.000000 2.810248 2.837150 6.430063 5.176156 5.315817 5.572796 4.667865 3.403445 5.453759 2.148300 3.851932 6.258806 4.947225 1.081054 3.396355 2.149138 6.560251 6.098059 7.163335 6.590166 5.652212 4.934355 6.899628 4.604251 0.000000 5.579179 2.853839 6.600945 5.409389 6.817833 5.229807 4.623992 3.400552 6.032124 3.853148 2.142832 7.319879 5.791037 3.397079 1.080736 2.152246 8.186722 7.918785 7.552247 6.032847 4.628173 2.454624 7.782780 4.938811 4.292143 0.000000 4.942566 9.650341 5.173555 5.538531 3.353925 4.675748 5.282797 6.107200 3.381662 6.037722 7.294760 2.152968 3.782290 7.158206 8.259444 8.182173 1.081204 2.144381 5.935857 4.788052 5.469740 7.627854 2.493678 4.866874 7.385812 9.204818 0.000000 4.948739 8.756415 6.664376 6.573233 2.055821 5.308355 5.933234 6.227065 3.805175 5.857316 7.249404 3.369548 3.239552 6.600586 7.879525 7.573957 2.145416 1.083583 7.647486 5.823629 5.751298 7.760628 4.276990 4.101904 6.642182 8.778678 2.474680 0.000000 5.431139 8.767838 2.085640 2.571012 7.673842 4.639761 3.767819 4.781146 5.515777 5.487475 5.506407 5.487853 6.709592 6.665340 6.675348 7.167889 6.656148 7.631079 1.091920 4.305625 5.414773 5.391692 4.805685 7.061800 7.357926 7.369203 6.979475 8.579796 0.000000 4.516058 8.789578 2.084473 2.596637 6.870574 4.615062 3.775297 4.787812 5.008853 5.119914 5.867742 4.656377 6.151123 6.370600 6.988338 7.186887 5.582882 6.606588 1.092002 4.438881 5.592454 6.023969 3.988536 6.707797 6.868741 7.859893 5.750494 7.440881 1.779935 0.000000 5.793603 9.835241 2.011257 3.192127 7.327653 4.600771 4.206234 5.515057 5.182702 6.184700 6.416814 4.762884 6.511373 7.505699 7.695685 8.156170 5.843689 7.024525 1.088143 4.019501 5.530302 6.286218 3.845065 7.087325 8.150714 8.455814 5.958443 7.915721 1.773220 1.773359 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4503157 0.2167686 0.1765230 0 0 0 0 0 0 0 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 5.406148 0.000000 4.333357 8.100698 0.000000 3.374879 6.732441 1.404655 0.000000 4.054941 6.767922 5.924473 5.486624 0.000000 3.971577 6.827259 2.740274 2.500681 3.788019 0.000000 3.119393 6.041074 2.239934 1.278793 4.469901 1.514031 0.000000 2.751699 4.550248 3.619284 2.352171 4.443628 2.564357 1.492008 0.000000 3.560776 6.961750 3.632680 3.417291 2.417327 1.514407 2.472647 3.147662 0.000000 1.760829 4.008371 4.425591 3.152558 4.243703 3.543633 2.539756 1.398755 3.588158 0.000000 4.034133 4.013786 4.546237 3.338719 5.190098 3.253251 2.493901 1.399167 4.052984 2.396069 0.000000 3.762570 8.019533 3.704483 3.842686 2.797943 2.538980 3.291858 4.160269 1.395549 4.373650 5.259175 0.000000 3.713748 6.300239 4.901106 4.421369 1.340179 2.531592 3.301361 3.376988 1.396366 3.534653 4.062712 2.388747 0.000000 2.701965 2.718234 5.771260 4.445572 4.858291 4.742153 3.820800 2.439628 4.724591 1.392707 2.787261 5.579294 4.335731 0.000000 4.542800 2.727607 5.861279 4.576635 5.715323 4.523745 3.786108 2.435542 5.090175 2.782876 1.389595 6.305490 4.781953 2.429530 0.000000 3.993729 1.761768 6.354432 5.001239 5.549735 5.117515 4.279407 2.788489 5.349762 2.387466 2.389383 6.419032 4.880599 1.388815 1.390767 0.000000 4.088986 8.406634 4.993194 5.047976 2.405676 3.803548 4.478162 5.080608 2.401196 4.971223 6.194594 1.390615 2.718801 6.002196 7.061672 6.956857 0.000000 4.198908 7.801123 5.933642 5.718575 1.341385 4.248676 4.919342 5.154926 2.736676 4.875994 6.118986 2.393972 2.289172 5.644092 6.761446 6.532602 1.392125 0.000000 5.077403 8.933223 1.434930 2.319488 7.211444 4.170949 3.476521 4.669475 4.999950 5.332358 5.569980 4.887962 6.260042 6.619361 6.810133 7.242056 6.072325 7.105357 0.000000 4.729603 7.852756 2.342957 2.674853 4.535732 1.088257 2.150049 3.471561 2.153716 4.487418 4.123209 2.711712 3.376047 5.745087 5.458574 6.126456 4.076633 4.781027 3.730582 0.000000 4.636717 6.538575 3.606884 3.234231 3.995840 1.092927 2.122421 2.716772 2.147364 3.837657 2.918950 3.393119 2.665327 4.822919 4.117099 4.912004 4.530162 4.724521 5.005057 1.771351 0.000000 4.893787 4.868751 4.467219 3.464860 5.686394 3.180010 2.673692 2.143925 4.274319 3.377971 1.083751 5.517244 4.442347 3.870973 2.141389 3.373083 6.587566 6.611434 5.502588 3.864697 2.634538 0.000000 4.171911 8.693563 3.099440 3.601649 3.882388 2.752776 3.384541 4.528499 2.154307 4.867585 5.663968 1.084481 3.380151 6.177347 6.828950 7.024862 2.158092 3.386983 4.141081 2.536737 3.739820 5.818783 0.000000 4.098928 5.606872 5.294898 4.639100 2.065926 2.731176 3.396171 3.146147 2.150158 3.436573 3.468484 3.377600 1.085724 4.009198 4.037594 4.262855 3.804282 3.259555 6.674518 3.690940 2.450837 3.818657 4.286518 0.000000 2.828002 2.862280 6.512180 5.225691 5.138218 5.590684 4.693432 3.418088 5.360605 2.155579 3.868636 6.049688 4.878389 1.081416 3.410107 2.155809 6.262641 5.811864 7.280310 6.585335 5.755107 4.952318 6.682432 4.664199 0.000000 5.624513 2.872814 6.656050 5.424561 6.521406 5.265891 4.646907 3.415380 5.929627 3.864744 2.153378 7.208592 5.574378 3.408539 1.081872 2.155289 7.988901 7.642956 7.587400 6.143983 4.690867 2.474732 7.729458 4.713938 4.302705 0.000000 4.700188 9.332185 5.464438 5.687090 3.372868 4.694467 5.301276 5.989655 3.394295 5.814853 7.170778 2.160477 3.801368 6.858949 8.055126 7.896926 1.083357 2.150600 6.373550 4.810061 5.496611 7.564861 2.508000 4.886486 7.032038 9.007880 0.000000 4.868797 8.340910 6.941600 6.724166 2.066992 5.332643 5.957885 6.101425 3.821372 5.668358 7.053770 3.383414 3.259034 6.292373 7.581314 7.221005 2.153606 1.084986 8.055700 5.854345 5.781861 7.601881 4.295361 4.125948 6.302831 8.455240 2.482625 0.000000 5.609803 8.877236 2.090588 2.604180 7.910431 4.633469 3.788342 4.822568 5.671065 5.593846 5.506694 5.760541 6.864116 6.778117 6.700174 7.238550 6.994412 7.941427 1.093334 4.241758 5.302555 5.338163 5.092375 7.132422 7.499636 7.375578 7.374427 8.921895 0.000000 4.657498 8.854460 2.089569 2.593504 7.250999 4.656611 3.793908 4.806507 5.246982 5.188494 5.856543 4.993264 6.434645 6.437650 6.989932 7.218064 6.017043 7.045470 1.093213 4.383909 5.572858 5.979537 4.284493 6.920706 6.960346 7.848606 6.226407 7.919363 1.792616 0.000000 5.905472 9.938821 2.017995 3.232249 7.655462 4.637746 4.249082 5.567577 5.401459 6.264694 6.457423 5.109670 6.745618 7.591068 7.748581 8.224112 6.272787 7.428655 1.090197 3.975166 5.484374 6.302918 4.204916 7.240403 8.247558 8.505489 6.450883 8.357992 1.786967 1.787112 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175538 0.2249071 0.1777913 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 519 520 520 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1618.7110619774 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 -0.0342048739 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.7030948413 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 -0.0348048287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.2578265555 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 -0.0347312953 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.2601361807 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 -0.0348726111 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.1200287150 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 -0.0348828178 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.6091225940 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 -0.0348519114 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.6569627578 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 -0.0348679391 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.4006222187 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 -0.0348472718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.4188346073 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 -0.0348500677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.09D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.36D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 519 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.64006280329 -1645.82280060328 -0.182737799991 -1646.03325721983 -0.210456616556 -1646.04612880583 -0.012871585996 -1646.05449509850 -0.008366292666 -1646.05500677921 -0.000511680714 -1646.05504435466 -0.000037575449 -1646.05504853647 -0.000004181814 -1646.05504888947 -0.000000353001 -1646.05504890626 -0.000000016787 -1646.05504891048 -0.000000004223 -1646.05504891061 -0.000000000122 -1646.05504891065 -0.000000000047 -1646.05504891061 0.000000000048 -1646.05504891064 -0.000000000037 -1646.05504891 15 1.641332730342e+03 -7.147601302363e+03 2.224803255464e+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. -1.10579151e+00 1.38000034e+00 -8.86156071e-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 0.005259587 0.009638185 0.011908491 -0.014935857 -0.003329400 0.001396981 0.016385030 0.008674106 -0.007064560 -0.011474933 -0.010066909 0.008859937 -0.011716346 0.005215591 -0.001648583 0.002890174 -0.000623013 -0.006129315 -0.007909897 0.001701428 -0.007381580 0.001242149 -0.001395046 -0.000603202 0.001212971 -0.000570695 -0.001220766 -0.003496433 -0.004158870 -0.004650203 0.001391930 -0.002349572 -0.004341403 0.005470990 -0.000959351 0.000718339 -0.003586406 -0.007798004 -0.006487064 -0.003017107 0.001560689 0.004022556 -0.000801920 -0.002790717 -0.003846056 0.007568652 0.002006302 -0.000519016 0.003358109 0.002129682 0.002467301 0.003281628 0.008549096 0.005814220 0.010142101 -0.005220448 0.008060336 0.001276571 -0.000658693 0.001869284 -0.001255906 -0.000515144 0.000469343 0.001088870 0.000098331 -0.000647952 0.000768372 -0.001082232 -0.000095650 0.000020838 -0.001177370 -0.000144849 -0.000299576 0.000154674 0.000354796 -0.001034128 -0.000515862 -0.000332624 0.000979924 0.000857816 0.000786003 -0.000246004 0.001220404 0.000618895 -0.001573301 -0.001365982 -0.001639591 -0.002095797 0.001495322 0.000713914 0.001105714 0.001275682 -0.001307982 0.016385030 0.004922000 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05861078863 -1646.05861597597 -0.000005187339 -1646.05861599609 -0.000000020113 -1646.05861603639 -0.000000040304 -1646.05861603992 -0.000000003527 -1646.05861604037 -0.000000000448 -1646.05861604045 -0.000000000087 -1646.05861604038 0.000000000071 -1646.05861604051 -0.000000000126 -1646.05861604 9 1.640795466555e+03 -7.129145571849e+03 2.215900024184e+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) PT54157.600S Mon Nov 22 14:00:24 2021 -1.18252515e+00 1.25460687e+00 -8.31638295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.058616 4.454E-9 1.281E-5 2.3437051,-3.5956684,1.2519632,3.9685105,1.7585751,8.6501909 C01 [X(C14H12Cl2N2O1)] 1.6438546 -0.6679123 -0.7180959 0.000004075 -0.000003788 0.000003979 -0.000002395 -0.000003318 -0.000002601 -0.000056873 0.000007814 -0.000004930 0.000021212 0.000018517 -0.000014998 0.000017164 -0.000015130 -0.000003343 -0.000003957 0.000010617 0.000010596 -0.000001476 -0.000007663 0.000003336 0.000014762 0.000003816 -0.000001411 0.000007431 0.000007140 0.000007854 -0.000014075 -0.000018251 -0.000039604 -0.000006230 0.000000715 0.000016200 -0.000011447 0.000000420 -0.000007499 0.000007814 0.000016275 0.000007359 -0.000009510 0.000010014 0.000022148 -0.000019122 0.000000980 0.000007239 0.000043473 -0.000001854 -0.000017070 -0.000020303 -0.000002918 -0.000009664 0.000010520 -0.000015478 0.000005738 0.000027798 -0.000024172 0.000024304 -0.000001833 -0.000002749 0.000000967 0.000002526 0.000001446 0.000001998 0.000001943 0.000000413 -0.000000179 -0.000002526 0.000004029 0.000001317 -0.000004884 0.000003173 0.000000870 0.000001714 -0.000005164 -0.000006784 0.000003491 0.000001929 0.000001468 -0.000003700 0.000000179 0.000000126 -0.000002769 -0.000000275 -0.000003835 -0.000001283 0.000013042 0.000002184 0.000000859 0.000003699 -0.000008336 -0.000002398 -0.000003458 0.000002572 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-BELVIS10 PAULAPLA Optimization pyrifenox_E CONF9 water EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_E CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF9/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 1.7608 1.7618 1.4047 1.4349 1.2788 1.3402 1.3414 1.514 1.5144 1.0883 1.0929 1.492 1.3988 1.3992 1.3955 1.3964 1.3927 1.3896 1.0838 1.3906 1.0845 1.0857 1.3888 1.0814 1.3908 1.0819 1.3921 1.0834 1.085 1.0933 1.0932 1.0902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.5349 113.0906 117.2263 109.4672 110.353 107.913 110.6194 109.8357 108.6041 126.9152 115.9752 117.0921 122.9098 119.1828 117.8238 121.4508 120.8014 117.6509 120.6988 117.4441 121.8443 121.6982 118.8694 119.4323 119.045 120.0861 120.8671 124.0854 116.3829 119.5314 118.2593 120.6906 121.0487 118.4937 120.7122 120.7937 118.7824 119.3483 121.8685 118.699 121.1853 120.1149 123.2905 116.4377 120.2715 110.8377 110.7621 105.2843 110.1372 109.8467 109.8689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -178.5837 61.8785 -60.6855 -179.397 0.21 -178.2123 -0.0214 179.8284 0.4452 -179.7367 -106.4637 71.9432 15.5086 -166.0845 134.0319 -47.5612 87.2097 -89.1282 -34.6027 149.0595 -154.4763 29.1859 75.6392 -107.7586 -102.944 73.6583 -0.9013 177.7623 -177.5471 1.1165 -178.0958 2.0343 -1.321 178.8091 -176.5094 3.0059 -0.0605 179.4548 176.3094 -3.536 -0.1638 179.9908 178.3717 -1.1918 -0.3334 -179.897 0.7352 -179.4666 -179.3956 0.4026 0.4462 -179.8679 -179.0651 0.6208 -179.968 -0.2938 -0.4061 179.2681 179.77 0.0976 -0.028 -179.7004 -0.6648 179.5238 179.6459 -0.1656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00280 0.00456 0.00494 0.00835 0.01308 0.01505 0.01575 0.01699 0.01710 0.01752 0.01900 0.02088 0.02286 0.02435 0.02474 0.02642 0.02744 0.02786 0.02947 0.03020 0.03504 0.03661 0.03826 0.04945 0.05340 0.05740 0.07944 0.08321 0.08360 0.10798 0.11246 0.11847 0.11874 0.12339 0.12469 0.12809 0.12975 0.13304 0.15317 0.15369 0.17340 0.17774 0.17818 0.18144 0.18294 0.18616 0.19008 0.19461 0.19636 0.20573 0.20744 0.22690 0.22793 0.24163 0.25012 0.25414 0.27904 0.28812 0.29728 0.31814 0.32908 0.33168 0.33675 0.33998 0.34115 0.34454 0.35061 0.35254 0.35427 0.35768 0.35872 0.35975 0.36329 0.36433 0.37924 0.41729 0.41907 0.43164 0.43897 0.46366 0.46746 0.47362 0.48941 0.49233 0.50560 0.53596 0.92605 Angle between quadratic step and forces= 71.52 degrees. 1 2 0.00032304 0.00000014 0.00000013 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 3.32748 3.32926 2.65441 2.71162 2.41657 2.53257 2.53485 2.86110 2.86181 2.05651 2.06533 2.81949 2.64326 2.64404 2.63721 2.63875 2.63184 2.62595 2.04799 2.62788 2.04937 2.05172 2.62448 2.04358 2.62817 2.04444 2.63074 2.04725 2.05033 2.06610 2.06587 2.06017 1.91175 1.97380 2.04598 1.91056 1.92602 1.88344 1.93067 1.91699 1.89550 2.21509 2.02415 2.04364 2.14518 2.08013 2.05641 2.11972 2.10838 2.05340 2.10659 2.04979 2.12658 2.12403 2.07466 2.08449 2.07773 2.09590 2.10953 2.16570 2.03127 2.08622 2.06401 2.10645 2.11270 2.06811 2.10683 2.10825 2.07314 2.08302 2.12701 2.07169 2.11508 2.09640 2.15183 2.03222 2.09913 1.93448 1.93316 1.83756 1.92226 1.91719 1.91757 -3.11687 1.07998 -1.05916 -3.13107 0.00367 -3.11039 -0.00037 3.13860 0.00777 -3.13700 -1.85814 1.25565 0.27068 -2.89872 2.33930 -0.83010 1.52210 -1.55558 -0.60393 2.60158 -2.69612 0.50939 1.32015 -1.88074 -1.79671 1.28558 -0.01573 3.10254 -3.09878 0.01949 -3.10836 0.03551 -0.02306 3.12081 -3.08067 0.05246 -0.00106 3.13208 3.07718 -0.06171 -0.00286 3.14143 3.11317 -0.02080 -0.00582 -3.13979 0.01283 -3.13228 -3.13104 0.00703 0.00779 -3.13929 -3.12528 0.01083 -3.14103 -0.00513 -0.00709 3.12882 3.13758 0.00170 -0.00049 -3.13636 -0.01160 3.13328 3.13541 -0.00289 0.00000 0.00000 -0.00004 0.00003 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00017 0.00013 -0.00001 -0.00006 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00005 -0.00003 -0.00002 -0.00004 -0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00006 -0.00001 -0.00006 -0.00000 -0.00000 -0.00005 -0.00003 -0.00002 0.00003 0.00005 0.00001 0.00008 -0.00004 -0.00001 0.00003 -0.00003 -0.00003 -0.00002 -0.00004 0.00006 -0.00004 0.00009 -0.00004 0.00006 -0.00004 -0.00001 -0.00005 -0.00004 0.00009 0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00002 0.00001 -0.00004 0.00003 -0.00011 0.00007 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00005 0.00008 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00005 -0.00007 0.00001 0.00005 0.00002 0.00003 -0.00025 -0.00092 -0.00090 -0.00091 -0.00008 -0.00003 -0.00001 -0.00003 0.00004 -0.00005 -0.00000 -0.00006 0.00006 0.00000 -0.00001 -0.00007 0.00013 0.00007 0.00011 0.00004 0.00015 0.00008 -0.00003 0.00007 0.00002 0.00012 -0.00007 0.00010 -0.00018 -0.00001 -0.00005 -0.00008 0.00004 0.00002 -0.00002 -0.00002 0.00005 0.00004 0.00004 0.00006 -0.00003 -0.00001 0.00014 0.00011 -0.00003 -0.00006 -0.00004 -0.00002 -0.00002 -0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00003 0.00003 0.00006 0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00007 -0.00003 0.00006 0.00006 0.00005 -0.00017 0.00013 -0.00001 -0.00006 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00005 -0.00003 -0.00002 -0.00004 -0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00006 -0.00001 -0.00006 -0.00000 -0.00000 -0.00005 -0.00003 -0.00002 0.00003 0.00005 0.00001 0.00008 -0.00004 -0.00001 0.00003 -0.00003 -0.00003 -0.00002 -0.00004 0.00006 -0.00004 0.00009 -0.00004 0.00006 -0.00004 -0.00001 -0.00005 -0.00004 0.00009 0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00002 0.00001 -0.00004 0.00003 -0.00011 0.00007 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00005 0.00008 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00005 -0.00007 0.00001 0.00005 0.00002 0.00003 -0.00025 -0.00092 -0.00090 -0.00091 -0.00008 -0.00003 -0.00001 -0.00003 0.00004 -0.00005 -0.00000 -0.00006 0.00006 0.00000 -0.00001 -0.00007 0.00013 0.00007 0.00011 0.00004 0.00015 0.00008 -0.00003 0.00007 0.00002 0.00012 -0.00007 0.00010 -0.00018 -0.00001 -0.00005 -0.00008 0.00004 0.00002 -0.00002 -0.00002 0.00005 0.00004 0.00004 0.00006 -0.00003 -0.00001 0.00014 0.00011 -0.00003 -0.00006 -0.00004 -0.00002 -0.00002 -0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00003 0.00003 0.00006 0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00007 -0.00003 0.00006 3.32754 3.32931 2.65424 2.71176 2.41656 2.53251 2.53483 2.86109 2.86178 2.05650 2.06533 2.81944 2.64323 2.64402 2.63716 2.63875 2.63181 2.62596 2.04799 2.62788 2.04937 2.05173 2.62447 2.04355 2.62810 2.04443 2.63067 2.04724 2.05032 2.06605 2.06585 2.06015 1.91178 1.97385 2.04600 1.91065 1.92598 1.88342 1.93070 1.91697 1.89547 2.21507 2.02411 2.04370 2.14514 2.08023 2.05637 2.11977 2.10834 2.05338 2.10654 2.04975 2.12668 2.12404 2.07465 2.08449 2.07773 2.09592 2.10950 2.16571 2.03123 2.08625 2.06391 2.10652 2.11273 2.06808 2.10684 2.10826 2.07311 2.08297 2.12709 2.07170 2.11508 2.09639 2.15181 2.03221 2.09916 1.93443 1.93309 1.83757 1.92231 1.91721 1.91761 -3.11712 1.07907 -1.06006 -3.13198 0.00358 -3.11042 -0.00039 3.13856 0.00781 -3.13704 -1.85814 1.25559 0.27074 -2.89872 2.33929 -0.83017 1.52223 -1.55551 -0.60382 2.60162 -2.69597 0.50947 1.32012 -1.88067 -1.79669 1.28570 -0.01581 3.10264 -3.09896 0.01948 -3.10841 0.03543 -0.02301 3.12083 -3.08069 0.05244 -0.00101 3.13212 3.07722 -0.06166 -0.00289 3.14142 3.11331 -0.02069 -0.00585 -3.13985 0.01279 -3.13231 -3.13106 0.00703 0.00776 -3.13930 -3.12530 0.01082 -3.14104 -0.00510 -0.00706 3.12888 3.13762 0.00171 -0.00047 -3.13638 -0.01162 3.13335 3.13538 -0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001699 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.632255e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 1.7608 1.7618 1.4047 1.4349 1.2788 1.3402 1.3414 1.514 1.5144 1.0883 1.0929 1.492 1.3988 1.3992 1.3955 1.3964 1.3927 1.3896 1.0838 1.3906 1.0845 1.0857 1.3888 1.0814 1.3908 1.0819 1.3921 1.0834 1.085 1.0933 1.0932 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.5349 113.0906 117.2263 109.4672 110.353 107.913 110.6194 109.8357 108.6041 126.9152 115.9752 117.0921 122.9098 119.1828 117.8238 121.4508 120.8014 117.6509 120.6988 117.4441 121.8443 121.6982 118.8694 119.4323 119.045 120.0861 120.8671 124.0854 116.3829 119.5314 118.2593 120.6906 121.0487 118.4937 120.7122 120.7937 118.7824 119.3483 121.8685 118.699 121.1853 120.1149 123.2905 116.4377 120.2715 110.8377 110.7621 105.2843 110.1372 109.8467 109.8689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -178.5837 61.8785 -60.6855 -179.397 0.21 -178.2123 -0.0214 179.8284 0.4452 -179.7367 -106.4637 71.9432 15.5086 -166.0845 134.0319 -47.5612 87.2097 -89.1282 -34.6027 149.0595 -154.4763 29.1859 75.6392 -107.7586 -102.944 73.6583 -0.9013 177.7623 -177.5471 1.1165 -178.0958 2.0343 -1.321 178.8091 -176.5094 3.0059 -0.0605 179.4548 176.3094 -3.536 -0.1638 179.9908 178.3717 -1.1918 -0.3334 -179.897 0.7352 -179.4666 -179.3956 0.4026 0.4462 -179.8679 -179.0651 0.6208 -179.968 -0.2938 -0.4061 179.2681 179.77 0.0976 -0.028 -179.7004 -0.6648 179.5238 179.6459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1626.4188346073 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 -0.0348500677 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.406148 0.000000 4.333357 8.100698 0.000000 3.374879 6.732441 1.404655 0.000000 4.054941 6.767922 5.924473 5.486624 0.000000 3.971577 6.827259 2.740274 2.500681 3.788019 0.000000 3.119393 6.041074 2.239934 1.278793 4.469901 1.514031 0.000000 2.751699 4.550248 3.619284 2.352171 4.443628 2.564357 1.492008 0.000000 3.560776 6.961750 3.632680 3.417291 2.417327 1.514407 2.472647 3.147662 0.000000 1.760829 4.008371 4.425591 3.152558 4.243703 3.543633 2.539756 1.398755 3.588158 0.000000 4.034133 4.013786 4.546237 3.338719 5.190098 3.253251 2.493901 1.399167 4.052984 2.396069 0.000000 3.762570 8.019533 3.704483 3.842686 2.797943 2.538980 3.291858 4.160269 1.395549 4.373650 5.259175 0.000000 3.713748 6.300239 4.901106 4.421369 1.340179 2.531592 3.301361 3.376988 1.396366 3.534653 4.062712 2.388747 0.000000 2.701965 2.718234 5.771260 4.445572 4.858291 4.742153 3.820800 2.439628 4.724591 1.392707 2.787261 5.579294 4.335731 0.000000 4.542800 2.727607 5.861279 4.576635 5.715323 4.523745 3.786108 2.435542 5.090175 2.782876 1.389595 6.305490 4.781953 2.429530 0.000000 3.993729 1.761768 6.354432 5.001239 5.549735 5.117515 4.279407 2.788489 5.349762 2.387466 2.389383 6.419032 4.880599 1.388815 1.390767 0.000000 4.088986 8.406634 4.993194 5.047976 2.405676 3.803548 4.478162 5.080608 2.401196 4.971223 6.194594 1.390615 2.718801 6.002196 7.061672 6.956857 0.000000 4.198908 7.801123 5.933642 5.718575 1.341385 4.248676 4.919342 5.154926 2.736676 4.875994 6.118986 2.393972 2.289172 5.644092 6.761446 6.532602 1.392125 0.000000 5.077403 8.933223 1.434930 2.319488 7.211444 4.170949 3.476521 4.669475 4.999950 5.332358 5.569980 4.887962 6.260042 6.619361 6.810133 7.242056 6.072325 7.105357 0.000000 4.729603 7.852756 2.342957 2.674853 4.535732 1.088257 2.150049 3.471561 2.153716 4.487418 4.123209 2.711712 3.376047 5.745087 5.458574 6.126456 4.076633 4.781027 3.730582 0.000000 4.636717 6.538575 3.606884 3.234231 3.995840 1.092927 2.122421 2.716772 2.147364 3.837657 2.918950 3.393119 2.665327 4.822919 4.117099 4.912004 4.530162 4.724521 5.005057 1.771351 0.000000 4.893787 4.868751 4.467219 3.464860 5.686394 3.180010 2.673692 2.143925 4.274319 3.377971 1.083751 5.517244 4.442347 3.870973 2.141389 3.373083 6.587566 6.611434 5.502588 3.864697 2.634538 0.000000 4.171911 8.693563 3.099440 3.601649 3.882388 2.752776 3.384541 4.528499 2.154307 4.867585 5.663968 1.084481 3.380151 6.177347 6.828950 7.024862 2.158092 3.386983 4.141081 2.536737 3.739820 5.818783 0.000000 4.098928 5.606872 5.294898 4.639100 2.065926 2.731176 3.396171 3.146147 2.150158 3.436573 3.468484 3.377600 1.085724 4.009198 4.037594 4.262855 3.804282 3.259555 6.674518 3.690940 2.450837 3.818657 4.286518 0.000000 2.828002 2.862280 6.512180 5.225691 5.138218 5.590684 4.693432 3.418088 5.360605 2.155579 3.868636 6.049688 4.878389 1.081416 3.410107 2.155809 6.262641 5.811864 7.280310 6.585335 5.755107 4.952318 6.682432 4.664199 0.000000 5.624513 2.872814 6.656050 5.424561 6.521406 5.265891 4.646907 3.415380 5.929627 3.864744 2.153378 7.208592 5.574378 3.408539 1.081872 2.155289 7.988901 7.642956 7.587400 6.143983 4.690867 2.474732 7.729458 4.713938 4.302705 0.000000 4.700188 9.332185 5.464438 5.687090 3.372868 4.694467 5.301276 5.989655 3.394295 5.814853 7.170778 2.160477 3.801368 6.858949 8.055126 7.896926 1.083357 2.150600 6.373550 4.810061 5.496611 7.564861 2.508000 4.886486 7.032038 9.007880 0.000000 4.868797 8.340910 6.941600 6.724166 2.066992 5.332643 5.957885 6.101425 3.821372 5.668358 7.053770 3.383414 3.259034 6.292373 7.581314 7.221005 2.153606 1.084986 8.055700 5.854345 5.781861 7.601881 4.295361 4.125948 6.302831 8.455240 2.482625 0.000000 5.609803 8.877236 2.090588 2.604180 7.910431 4.633469 3.788342 4.822568 5.671065 5.593846 5.506694 5.760541 6.864116 6.778117 6.700174 7.238550 6.994412 7.941427 1.093334 4.241758 5.302555 5.338163 5.092375 7.132422 7.499636 7.375578 7.374427 8.921895 0.000000 4.657498 8.854460 2.089569 2.593504 7.250999 4.656611 3.793908 4.806507 5.246982 5.188494 5.856543 4.993264 6.434645 6.437650 6.989932 7.218064 6.017043 7.045470 1.093213 4.383909 5.572858 5.979537 4.284493 6.920706 6.960346 7.848606 6.226407 7.919363 1.792616 0.000000 5.905472 9.938821 2.017995 3.232249 7.655462 4.637746 4.249082 5.567577 5.401459 6.264694 6.457423 5.109670 6.745618 7.591068 7.748581 8.224112 6.272787 7.428655 1.090197 3.975166 5.484374 6.302918 4.204916 7.240403 8.247558 8.505489 6.450883 8.357992 1.786967 1.787112 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175538 0.2249071 0.1777913 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= 1.09D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.36D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 519 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05861604051 -1646.05861604 1 1.640795465434e+03 -7.129145572885e+03 2.215900026342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9554 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.62D+02 4.40D+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= 3.89D+01 7.71D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.46D-01 4.63D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.89D-03 3.91D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 6.29D-06 3.10D-04. 88 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.43D-08 1.32D-05. 49 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 2.34D-11 4.24D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.95D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 605 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.625 -33.729 284.679 -39.562 -31.396 259.492 365.242 -37.030 298.376 -45.674 -37.477 287.280 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53470S Mon Nov 22 14:37:39 2021 -1.18252388e+00 1.25460626e+00 -8.31638055e-01 3.47624640e+02 -3.37288278e+01 2.84679211e+02 -3.95623762e+01 -3.13960254e+01 2.59491772e+02 -0.0019 -0.0012 -0.0007 5.7667 8.6474 10.0958 21.4685 35.3674 45.1439 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 21.3072 35.2667 45.1336 49.3717 63.3795 87.3079 102.2002 148.9667 170.3097 179.5552 193.0787 207.1310 246.2020 291.4838 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0.109658e+01 0.040041 0.092199 24 0.108423e+01 0.035122 0.080872 25 0.107524e+01 0.031504 0.072540 26 0.106283e+01 0.026466 0.060940 0.100000e+01 0.000000 0.000000 0.198174e+09 8.297047 19.104657 0.671669e+07 6.827155 15.720105 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.058616 5.958E-9 1.281E-5 0.2323321 0.2497493 -1645.8088668 -1645.8079226 -1645.8743969 2.3437046,-3.595668,1.2519634,3.968508,1.7585747,8.6501865 C01 [X(C14H12Cl2N2O1)] 1.6438532 -0.6679123 -0.7180957 -0.2835231 -0.2581177 -0.2468118 -0.2682919 -0.4013194 -0.4051913 -0.2875863 -0.4032568 -0.5836733 -1.1742995 -0.2198791 0.0576104 -0.1889767 -0.1431347 -0.0164581 0.0971461 -0.0089934 -0.1353248 -2.1859548 0.6283782 -0.6370185 -0.2647767 -0.4497711 0.0373695 0.0477373 0.0671314 -0.4857649 1.0908298 -0.3665444 0.387199 0.4869682 -0.5250012 0.2433275 -0.2383881 0.3847241 -0.3907936 -0.6821431 0.1213461 -0.0716951 0.0905695 -0.523482 0.0071601 -0.0645544 -0.0252463 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0.123004 -0.1201812 0.1210594 0.2190536 -0.1531885 0.2929168 0.1428019 0.0804673 -0.2660005 -0.0155911 0.0530834 0.0661398 -0.0759011 0.3175383 -0.3352953 -0.0391323 -0.0003959 0.278951 0.1777454 0.1338107 0.01842 0.0658165 0.7271516 -0.3031974 0.295126 -0.434751 0.6390842 -0.2175348 0.4733873 -0.2462166 0.6826065 -0.0544669 -0.0063981 0.078626 -0.0669798 0.020778 -0.0000978 0.0681689 -0.0128076 0.0860526 0.074772 -0.0436685 -0.0923872 0.0348864 0.0232678 -0.0291473 -0.1040513 -0.0320638 -0.0127223 0.0606302 0.0098124 0.0659448 0.0118378 0.1431828 -0.0682718 0.0642134 -0.0699462 0.0487461 -0.0260345 0.0663698 -0.0440679 0.0802045 0.1124978 0.0007608 -0.0521601 0.0001794 0.14207 0.0277759 -0.0831082 -0.0868077 -0.0548647 0.0242131 -0.0862496 -0.0802328 -0.0973124 0.0592829 0.1022911 -0.0012218 0.027984 -0.0020481 0.1665636 -0.0564884 0.0352309 -0.0517031 0.1091691 0.0718869 -0.0589413 -0.0534698 -0.0563679 0.1377746 -0.0767721 -0.0370866 -0.0739215 0.1001772 0.0583577 -0.0644229 -0.088493 -0.0601615 0.0492057 -0.0902654 -0.08417 -0.1075124 0.1001236 0.087166 0.0805151 0.0147366 0.0485666 -0.0841268 -0.0998674 -0.0046575 -0.0857297 0.1065313 0.060776 -0.0445758 -0.0446599 0.1094036 -0.2024328 0.0182154 -0.0926089 -0.0568936 0.0250996 0.0452829 0.0474206 0.0812092 0.0991072 0.0343048 -0.0488865 -0.0831157 0.0199146 -0.1901772 -0.1348947 -0.0144743 -0.0060027 -0.0366958 0.0608672 0.0538087 0.0060593 0.0624592 0.0671833 360.2934152|4.4213782|277.4781718|25.33117|44.3962259|254.0240364 0.000004083 -0.000003781 0.000003982 -0.000002400 -0.000003320 -0.000002605 -0.000056873 0.000007819 -0.000004936 0.000021199 0.000018510 -0.000014994 0.000017189 -0.000015149 -0.000003340 -0.000003956 0.000010624 0.000010596 -0.000001435 -0.000007661 0.000003327 0.000014714 0.000003828 -0.000001370 0.000007411 0.000007140 0.000007848 -0.000014140 -0.000018268 -0.000039627 -0.000006250 0.000000701 0.000016187 -0.000011440 0.000000415 -0.000007502 0.000007801 0.000016302 0.000007373 -0.000009495 0.000010000 0.000022126 -0.000019156 0.000000993 0.000007273 0.000043566 -0.000001831 -0.000017065 -0.000020312 -0.000002907 -0.000009661 0.000010506 -0.000015492 0.000005725 0.000027808 -0.000024177 0.000024311 -0.000001830 -0.000002751 0.000000966 0.000002526 0.000001445 0.000001998 0.000001949 0.000000410 -0.000000185 -0.000002520 0.000004027 0.000001319 -0.000004877 0.000003176 0.000000874 0.000001724 -0.000005170 -0.000006796 0.000003495 0.000001930 0.000001468 -0.000003696 0.000000180 0.000000129 -0.000002765 -0.000000277 -0.000003835 -0.000001284 0.000013043 0.000002182 0.000000858 0.000003701 -0.000008338 -0.000002399 -0.000003457 0.000002571 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF9/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_E CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.4188346073 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 -0.0348500677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.406148 0.000000 4.333357 8.100698 0.000000 3.374879 6.732441 1.404655 0.000000 4.054941 6.767922 5.924473 5.486624 0.000000 3.971577 6.827259 2.740274 2.500681 3.788019 0.000000 3.119393 6.041074 2.239934 1.278793 4.469901 1.514031 0.000000 2.751699 4.550248 3.619284 2.352171 4.443628 2.564357 1.492008 0.000000 3.560776 6.961750 3.632680 3.417291 2.417327 1.514407 2.472647 3.147662 0.000000 1.760829 4.008371 4.425591 3.152558 4.243703 3.543633 2.539756 1.398755 3.588158 0.000000 4.034133 4.013786 4.546237 3.338719 5.190098 3.253251 2.493901 1.399167 4.052984 2.396069 0.000000 3.762570 8.019533 3.704483 3.842686 2.797943 2.538980 3.291858 4.160269 1.395549 4.373650 5.259175 0.000000 3.713748 6.300239 4.901106 4.421369 1.340179 2.531592 3.301361 3.376988 1.396366 3.534653 4.062712 2.388747 0.000000 2.701965 2.718234 5.771260 4.445572 4.858291 4.742153 3.820800 2.439628 4.724591 1.392707 2.787261 5.579294 4.335731 0.000000 4.542800 2.727607 5.861279 4.576635 5.715323 4.523745 3.786108 2.435542 5.090175 2.782876 1.389595 6.305490 4.781953 2.429530 0.000000 3.993729 1.761768 6.354432 5.001239 5.549735 5.117515 4.279407 2.788489 5.349762 2.387466 2.389383 6.419032 4.880599 1.388815 1.390767 0.000000 4.088986 8.406634 4.993194 5.047976 2.405676 3.803548 4.478162 5.080608 2.401196 4.971223 6.194594 1.390615 2.718801 6.002196 7.061672 6.956857 0.000000 4.198908 7.801123 5.933642 5.718575 1.341385 4.248676 4.919342 5.154926 2.736676 4.875994 6.118986 2.393972 2.289172 5.644092 6.761446 6.532602 1.392125 0.000000 5.077403 8.933223 1.434930 2.319488 7.211444 4.170949 3.476521 4.669475 4.999950 5.332358 5.569980 4.887962 6.260042 6.619361 6.810133 7.242056 6.072325 7.105357 0.000000 4.729603 7.852756 2.342957 2.674853 4.535732 1.088257 2.150049 3.471561 2.153716 4.487418 4.123209 2.711712 3.376047 5.745087 5.458574 6.126456 4.076633 4.781027 3.730582 0.000000 4.636717 6.538575 3.606884 3.234231 3.995840 1.092927 2.122421 2.716772 2.147364 3.837657 2.918950 3.393119 2.665327 4.822919 4.117099 4.912004 4.530162 4.724521 5.005057 1.771351 0.000000 4.893787 4.868751 4.467219 3.464860 5.686394 3.180010 2.673692 2.143925 4.274319 3.377971 1.083751 5.517244 4.442347 3.870973 2.141389 3.373083 6.587566 6.611434 5.502588 3.864697 2.634538 0.000000 4.171911 8.693563 3.099440 3.601649 3.882388 2.752776 3.384541 4.528499 2.154307 4.867585 5.663968 1.084481 3.380151 6.177347 6.828950 7.024862 2.158092 3.386983 4.141081 2.536737 3.739820 5.818783 0.000000 4.098928 5.606872 5.294898 4.639100 2.065926 2.731176 3.396171 3.146147 2.150158 3.436573 3.468484 3.377600 1.085724 4.009198 4.037594 4.262855 3.804282 3.259555 6.674518 3.690940 2.450837 3.818657 4.286518 0.000000 2.828002 2.862280 6.512180 5.225691 5.138218 5.590684 4.693432 3.418088 5.360605 2.155579 3.868636 6.049688 4.878389 1.081416 3.410107 2.155809 6.262641 5.811864 7.280310 6.585335 5.755107 4.952318 6.682432 4.664199 0.000000 5.624513 2.872814 6.656050 5.424561 6.521406 5.265891 4.646907 3.415380 5.929627 3.864744 2.153378 7.208592 5.574378 3.408539 1.081872 2.155289 7.988901 7.642956 7.587400 6.143983 4.690867 2.474732 7.729458 4.713938 4.302705 0.000000 4.700188 9.332185 5.464438 5.687090 3.372868 4.694467 5.301276 5.989655 3.394295 5.814853 7.170778 2.160477 3.801368 6.858949 8.055126 7.896926 1.083357 2.150600 6.373550 4.810061 5.496611 7.564861 2.508000 4.886486 7.032038 9.007880 0.000000 4.868797 8.340910 6.941600 6.724166 2.066992 5.332643 5.957885 6.101425 3.821372 5.668358 7.053770 3.383414 3.259034 6.292373 7.581314 7.221005 2.153606 1.084986 8.055700 5.854345 5.781861 7.601881 4.295361 4.125948 6.302831 8.455240 2.482625 0.000000 5.609803 8.877236 2.090588 2.604180 7.910431 4.633469 3.788342 4.822568 5.671065 5.593846 5.506694 5.760541 6.864116 6.778117 6.700174 7.238550 6.994412 7.941427 1.093334 4.241758 5.302555 5.338163 5.092375 7.132422 7.499636 7.375578 7.374427 8.921895 0.000000 4.657498 8.854460 2.089569 2.593504 7.250999 4.656611 3.793908 4.806507 5.246982 5.188494 5.856543 4.993264 6.434645 6.437650 6.989932 7.218064 6.017043 7.045470 1.093213 4.383909 5.572858 5.979537 4.284493 6.920706 6.960346 7.848606 6.226407 7.919363 1.792616 0.000000 5.905472 9.938821 2.017995 3.232249 7.655462 4.637746 4.249082 5.567577 5.401459 6.264694 6.457423 5.109670 6.745618 7.591068 7.748581 8.224112 6.272787 7.428655 1.090197 3.975166 5.484374 6.302918 4.204916 7.240403 8.247558 8.505489 6.450883 8.357992 1.786967 1.787112 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175538 0.2249071 0.1777913 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= 1.09D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.36D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05861604036 -1646.05861604047 -0.000000000111 -1646.05861604 2 1.640795466007e+03 -7.129145573140e+03 2.215900026023e+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. PT977.200S Mon Nov 22 14:38:25 2021 GINC-BELVIS10 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.058616 RMSD=5.059e-09 Dipole=1.643854,-0.6679123,-0.7180958 Quadrupole=2.3437051,-3.5956683,1.2519632,3.9685095,1.7585751,8.6501893 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.0434029041 0.5274385338 1.9659012655 0 -4.5324719763 -1.8074613475 0.0625000376 0 3.5316158423 -1.0384558298 0.0830315834 0 2.1822287417 -1.3724783891 0.284624727 0 -0.2919094492 3.3771642304 -0.9080949896 0 1.7672287235 0.2650703529 -1.5591802984 0 1.3880208315 -0.7445444028 -0.4965566555 0 -0.0662999546 -1.020143409 -0.3092505063 0 1.395748641 1.6559897692 -1.0893143014 0 -0.8089566378 -0.4936679478 0.7527286311 0 -0.7455117105 -1.7805722664 -1.2674192309 0 2.270659848 2.4217153564 -0.3174650096 0 0.1308095363 2.1855894546 -1.3525487976 0 -2.1757881028 -0.728115835 0.8809448943 0 -2.1076216304 -2.0359594162 -1.1653968046 0 -2.8035745526 -1.5028756675 -0.0857191405 0 1.8503991738 3.6627375585 0.1484258778 0 0.564416525 4.094019095 -0.1650340481 0 4.3543150721 -1.8076375169 0.9721597401 0 2.8321282599 0.2052249224 -1.7753072639 0 1.2125910091 0.020358602 -2.4685656444 0 -0.1902252406 -2.1802815929 -2.1078992356 0 3.2597384707 2.0446459966 -0.0815799055 0 -0.5741768796 1.6157453126 -1.9501013337 0 -2.7321848875 -0.3103908322 1.7088270284 0 -2.6151756714 -2.6332558254 -1.911100434 0 2.5017969336 4.2866463172 0.7484938771 0 0.2075039334 5.0545146983 0.191694551 0 4.251670347 -2.8771281441 0.7695912946 0 4.1015591919 -1.5960528359 2.0144945365 0 5.3762446669 -1.4883966433 0.766554342 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF9/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_E CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.4188346073 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 -0.0348500677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.406148 0.000000 4.333357 8.100698 0.000000 3.374879 6.732441 1.404655 0.000000 4.054941 6.767922 5.924473 5.486624 0.000000 3.971577 6.827259 2.740274 2.500681 3.788019 0.000000 3.119393 6.041074 2.239934 1.278793 4.469901 1.514031 0.000000 2.751699 4.550248 3.619284 2.352171 4.443628 2.564357 1.492008 0.000000 3.560776 6.961750 3.632680 3.417291 2.417327 1.514407 2.472647 3.147662 0.000000 1.760829 4.008371 4.425591 3.152558 4.243703 3.543633 2.539756 1.398755 3.588158 0.000000 4.034133 4.013786 4.546237 3.338719 5.190098 3.253251 2.493901 1.399167 4.052984 2.396069 0.000000 3.762570 8.019533 3.704483 3.842686 2.797943 2.538980 3.291858 4.160269 1.395549 4.373650 5.259175 0.000000 3.713748 6.300239 4.901106 4.421369 1.340179 2.531592 3.301361 3.376988 1.396366 3.534653 4.062712 2.388747 0.000000 2.701965 2.718234 5.771260 4.445572 4.858291 4.742153 3.820800 2.439628 4.724591 1.392707 2.787261 5.579294 4.335731 0.000000 4.542800 2.727607 5.861279 4.576635 5.715323 4.523745 3.786108 2.435542 5.090175 2.782876 1.389595 6.305490 4.781953 2.429530 0.000000 3.993729 1.761768 6.354432 5.001239 5.549735 5.117515 4.279407 2.788489 5.349762 2.387466 2.389383 6.419032 4.880599 1.388815 1.390767 0.000000 4.088986 8.406634 4.993194 5.047976 2.405676 3.803548 4.478162 5.080608 2.401196 4.971223 6.194594 1.390615 2.718801 6.002196 7.061672 6.956857 0.000000 4.198908 7.801123 5.933642 5.718575 1.341385 4.248676 4.919342 5.154926 2.736676 4.875994 6.118986 2.393972 2.289172 5.644092 6.761446 6.532602 1.392125 0.000000 5.077403 8.933223 1.434930 2.319488 7.211444 4.170949 3.476521 4.669475 4.999950 5.332358 5.569980 4.887962 6.260042 6.619361 6.810133 7.242056 6.072325 7.105357 0.000000 4.729603 7.852756 2.342957 2.674853 4.535732 1.088257 2.150049 3.471561 2.153716 4.487418 4.123209 2.711712 3.376047 5.745087 5.458574 6.126456 4.076633 4.781027 3.730582 0.000000 4.636717 6.538575 3.606884 3.234231 3.995840 1.092927 2.122421 2.716772 2.147364 3.837657 2.918950 3.393119 2.665327 4.822919 4.117099 4.912004 4.530162 4.724521 5.005057 1.771351 0.000000 4.893787 4.868751 4.467219 3.464860 5.686394 3.180010 2.673692 2.143925 4.274319 3.377971 1.083751 5.517244 4.442347 3.870973 2.141389 3.373083 6.587566 6.611434 5.502588 3.864697 2.634538 0.000000 4.171911 8.693563 3.099440 3.601649 3.882388 2.752776 3.384541 4.528499 2.154307 4.867585 5.663968 1.084481 3.380151 6.177347 6.828950 7.024862 2.158092 3.386983 4.141081 2.536737 3.739820 5.818783 0.000000 4.098928 5.606872 5.294898 4.639100 2.065926 2.731176 3.396171 3.146147 2.150158 3.436573 3.468484 3.377600 1.085724 4.009198 4.037594 4.262855 3.804282 3.259555 6.674518 3.690940 2.450837 3.818657 4.286518 0.000000 2.828002 2.862280 6.512180 5.225691 5.138218 5.590684 4.693432 3.418088 5.360605 2.155579 3.868636 6.049688 4.878389 1.081416 3.410107 2.155809 6.262641 5.811864 7.280310 6.585335 5.755107 4.952318 6.682432 4.664199 0.000000 5.624513 2.872814 6.656050 5.424561 6.521406 5.265891 4.646907 3.415380 5.929627 3.864744 2.153378 7.208592 5.574378 3.408539 1.081872 2.155289 7.988901 7.642956 7.587400 6.143983 4.690867 2.474732 7.729458 4.713938 4.302705 0.000000 4.700188 9.332185 5.464438 5.687090 3.372868 4.694467 5.301276 5.989655 3.394295 5.814853 7.170778 2.160477 3.801368 6.858949 8.055126 7.896926 1.083357 2.150600 6.373550 4.810061 5.496611 7.564861 2.508000 4.886486 7.032038 9.007880 0.000000 4.868797 8.340910 6.941600 6.724166 2.066992 5.332643 5.957885 6.101425 3.821372 5.668358 7.053770 3.383414 3.259034 6.292373 7.581314 7.221005 2.153606 1.084986 8.055700 5.854345 5.781861 7.601881 4.295361 4.125948 6.302831 8.455240 2.482625 0.000000 5.609803 8.877236 2.090588 2.604180 7.910431 4.633469 3.788342 4.822568 5.671065 5.593846 5.506694 5.760541 6.864116 6.778117 6.700174 7.238550 6.994412 7.941427 1.093334 4.241758 5.302555 5.338163 5.092375 7.132422 7.499636 7.375578 7.374427 8.921895 0.000000 4.657498 8.854460 2.089569 2.593504 7.250999 4.656611 3.793908 4.806507 5.246982 5.188494 5.856543 4.993264 6.434645 6.437650 6.989932 7.218064 6.017043 7.045470 1.093213 4.383909 5.572858 5.979537 4.284493 6.920706 6.960346 7.848606 6.226407 7.919363 1.792616 0.000000 5.905472 9.938821 2.017995 3.232249 7.655462 4.637746 4.249082 5.567577 5.401459 6.264694 6.457423 5.109670 6.745618 7.591068 7.748581 8.224112 6.272787 7.428655 1.090197 3.975166 5.484374 6.302918 4.204916 7.240403 8.247558 8.505489 6.450883 8.357992 1.786967 1.787112 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175538 0.2249071 0.1777913 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= 1.09D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.36D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05861604036 -1646.05861604048 -0.000000000127 -1646.05861604 2 1.640795466007e+03 -7.129145573140e+03 2.215900026023e+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 4.8736 254.40 0.0484 0.000 72 78 0.15518 73 77 0.22520 73 79 -0.11571 74 78 0.12679 76 77 0.55349 76 78 -0.14151 76 79 0.16607 -1645.87951588 2 Singlet-A 4.9315 251.41 0.0108 0.000 72 77 0.18647 72 79 -0.16275 73 77 -0.18239 73 78 0.33678 73 79 0.18792 74 77 0.32738 74 78 -0.14150 74 79 -0.11083 75 77 0.19356 76 79 0.23898 3 Singlet-A 4.9831 248.81 0.0489 0.000 72 78 0.11775 73 77 0.21147 73 79 -0.10939 74 78 0.11039 74 79 0.13138 75 77 0.38202 76 77 -0.35981 76 78 -0.26464 76 79 0.12094 4 Singlet-A 5.1550 240.51 0.1077 0.000 74 77 -0.25684 75 77 0.46379 75 79 -0.15009 76 77 0.12288 76 78 0.34257 5 Singlet-A 5.2034 238.27 0.0026 0.000 71 77 0.10076 73 77 0.19390 74 77 0.15949 75 77 -0.16412 75 78 -0.19501 76 77 -0.14866 76 78 0.39112 76 79 0.27902 76 80 0.19893 6 Singlet-A 5.2194 237.55 0.0241 0.000 72 77 -0.11074 72 78 -0.11282 72 80 -0.13857 73 80 0.29777 74 77 0.10715 74 80 -0.18114 76 78 -0.15419 76 79 -0.31605 76 80 0.40154 7 Singlet-A 5.2516 236.09 0.0009 0.000 72 80 -0.18243 73 78 0.10114 73 80 0.32006 73 82 -0.10702 74 77 -0.28560 74 78 -0.15397 74 80 -0.28702 75 78 0.13940 76 79 0.23399 76 80 -0.17188 8 Singlet-A 5.3494 231.77 0.0267 0.000 71 80 -0.11237 72 78 0.15396 73 77 0.10768 73 79 -0.10747 74 77 0.20725 74 78 -0.12137 75 79 0.33973 75 80 0.14792 76 78 0.24863 76 79 -0.31194 76 80 -0.21371 9 Singlet-A 5.3576 231.42 0.0399 0.000 71 80 -0.12671 72 77 -0.10308 75 78 0.49739 75 80 0.23063 76 78 0.11947 76 79 0.13347 76 80 0.29507 10 Singlet-A 5.4753 226.44 0.0593 0.000 72 77 0.22392 73 79 0.12199 73 80 -0.12048 74 77 -0.31367 75 79 0.44472 76 80 0.27320 PT26174.600S Mon Nov 22 14:56:42 2021 GINC-BELVIS10 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.058616 RMSD=5.059e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.0434029041 0.5274385338 1.9659012655 0 -4.5324719763 -1.8074613475 0.0625000376 0 3.5316158423 -1.0384558298 0.0830315834 0 2.1822287417 -1.3724783891 0.284624727 0 -0.2919094492 3.3771642304 -0.9080949896 0 1.7672287235 0.2650703529 -1.5591802984 0 1.3880208315 -0.7445444028 -0.4965566555 0 -0.0662999546 -1.020143409 -0.3092505063 0 1.395748641 1.6559897692 -1.0893143014 0 -0.8089566378 -0.4936679478 0.7527286311 0 -0.7455117105 -1.7805722664 -1.2674192309 0 2.270659848 2.4217153564 -0.3174650096 0 0.1308095363 2.1855894546 -1.3525487976 0 -2.1757881028 -0.728115835 0.8809448943 0 -2.1076216304 -2.0359594162 -1.1653968046 0 -2.8035745526 -1.5028756675 -0.0857191405 0 1.8503991738 3.6627375585 0.1484258778 0 0.564416525 4.094019095 -0.1650340481 0 4.3543150721 -1.8076375169 0.9721597401 0 2.8321282599 0.2052249224 -1.7753072639 0 1.2125910091 0.020358602 -2.4685656444 0 -0.1902252406 -2.1802815929 -2.1078992356 0 3.2597384707 2.0446459966 -0.0815799055 0 -0.5741768796 1.6157453126 -1.9501013337 0 -2.7321848875 -0.3103908322 1.7088270284 0 -2.6151756714 -2.6332558254 -1.911100434 0 2.5017969336 4.2866463172 0.7484938771 0 0.2075039334 5.0545146983 0.191694551 0 4.251670347 -2.8771281441 0.7695912946 0 4.1015591919 -1.5960528359 2.0144945365 0 5.3762446669 -1.4883966433 0.766554342 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF9/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_E CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1626.4188346073 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 -0.0348500677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.406148 0.000000 4.333357 8.100698 0.000000 3.374879 6.732441 1.404655 0.000000 4.054941 6.767922 5.924473 5.486624 0.000000 3.971577 6.827259 2.740274 2.500681 3.788019 0.000000 3.119393 6.041074 2.239934 1.278793 4.469901 1.514031 0.000000 2.751699 4.550248 3.619284 2.352171 4.443628 2.564357 1.492008 0.000000 3.560776 6.961750 3.632680 3.417291 2.417327 1.514407 2.472647 3.147662 0.000000 1.760829 4.008371 4.425591 3.152558 4.243703 3.543633 2.539756 1.398755 3.588158 0.000000 4.034133 4.013786 4.546237 3.338719 5.190098 3.253251 2.493901 1.399167 4.052984 2.396069 0.000000 3.762570 8.019533 3.704483 3.842686 2.797943 2.538980 3.291858 4.160269 1.395549 4.373650 5.259175 0.000000 3.713748 6.300239 4.901106 4.421369 1.340179 2.531592 3.301361 3.376988 1.396366 3.534653 4.062712 2.388747 0.000000 2.701965 2.718234 5.771260 4.445572 4.858291 4.742153 3.820800 2.439628 4.724591 1.392707 2.787261 5.579294 4.335731 0.000000 4.542800 2.727607 5.861279 4.576635 5.715323 4.523745 3.786108 2.435542 5.090175 2.782876 1.389595 6.305490 4.781953 2.429530 0.000000 3.993729 1.761768 6.354432 5.001239 5.549735 5.117515 4.279407 2.788489 5.349762 2.387466 2.389383 6.419032 4.880599 1.388815 1.390767 0.000000 4.088986 8.406634 4.993194 5.047976 2.405676 3.803548 4.478162 5.080608 2.401196 4.971223 6.194594 1.390615 2.718801 6.002196 7.061672 6.956857 0.000000 4.198908 7.801123 5.933642 5.718575 1.341385 4.248676 4.919342 5.154926 2.736676 4.875994 6.118986 2.393972 2.289172 5.644092 6.761446 6.532602 1.392125 0.000000 5.077403 8.933223 1.434930 2.319488 7.211444 4.170949 3.476521 4.669475 4.999950 5.332358 5.569980 4.887962 6.260042 6.619361 6.810133 7.242056 6.072325 7.105357 0.000000 4.729603 7.852756 2.342957 2.674853 4.535732 1.088257 2.150049 3.471561 2.153716 4.487418 4.123209 2.711712 3.376047 5.745087 5.458574 6.126456 4.076633 4.781027 3.730582 0.000000 4.636717 6.538575 3.606884 3.234231 3.995840 1.092927 2.122421 2.716772 2.147364 3.837657 2.918950 3.393119 2.665327 4.822919 4.117099 4.912004 4.530162 4.724521 5.005057 1.771351 0.000000 4.893787 4.868751 4.467219 3.464860 5.686394 3.180010 2.673692 2.143925 4.274319 3.377971 1.083751 5.517244 4.442347 3.870973 2.141389 3.373083 6.587566 6.611434 5.502588 3.864697 2.634538 0.000000 4.171911 8.693563 3.099440 3.601649 3.882388 2.752776 3.384541 4.528499 2.154307 4.867585 5.663968 1.084481 3.380151 6.177347 6.828950 7.024862 2.158092 3.386983 4.141081 2.536737 3.739820 5.818783 0.000000 4.098928 5.606872 5.294898 4.639100 2.065926 2.731176 3.396171 3.146147 2.150158 3.436573 3.468484 3.377600 1.085724 4.009198 4.037594 4.262855 3.804282 3.259555 6.674518 3.690940 2.450837 3.818657 4.286518 0.000000 2.828002 2.862280 6.512180 5.225691 5.138218 5.590684 4.693432 3.418088 5.360605 2.155579 3.868636 6.049688 4.878389 1.081416 3.410107 2.155809 6.262641 5.811864 7.280310 6.585335 5.755107 4.952318 6.682432 4.664199 0.000000 5.624513 2.872814 6.656050 5.424561 6.521406 5.265891 4.646907 3.415380 5.929627 3.864744 2.153378 7.208592 5.574378 3.408539 1.081872 2.155289 7.988901 7.642956 7.587400 6.143983 4.690867 2.474732 7.729458 4.713938 4.302705 0.000000 4.700188 9.332185 5.464438 5.687090 3.372868 4.694467 5.301276 5.989655 3.394295 5.814853 7.170778 2.160477 3.801368 6.858949 8.055126 7.896926 1.083357 2.150600 6.373550 4.810061 5.496611 7.564861 2.508000 4.886486 7.032038 9.007880 0.000000 4.868797 8.340910 6.941600 6.724166 2.066992 5.332643 5.957885 6.101425 3.821372 5.668358 7.053770 3.383414 3.259034 6.292373 7.581314 7.221005 2.153606 1.084986 8.055700 5.854345 5.781861 7.601881 4.295361 4.125948 6.302831 8.455240 2.482625 0.000000 5.609803 8.877236 2.090588 2.604180 7.910431 4.633469 3.788342 4.822568 5.671065 5.593846 5.506694 5.760541 6.864116 6.778117 6.700174 7.238550 6.994412 7.941427 1.093334 4.241758 5.302555 5.338163 5.092375 7.132422 7.499636 7.375578 7.374427 8.921895 0.000000 4.657498 8.854460 2.089569 2.593504 7.250999 4.656611 3.793908 4.806507 5.246982 5.188494 5.856543 4.993264 6.434645 6.437650 6.989932 7.218064 6.017043 7.045470 1.093213 4.383909 5.572858 5.979537 4.284493 6.920706 6.960346 7.848606 6.226407 7.919363 1.792616 0.000000 5.905472 9.938821 2.017995 3.232249 7.655462 4.637746 4.249082 5.567577 5.401459 6.264694 6.457423 5.109670 6.745618 7.591068 7.748581 8.224112 6.272787 7.428655 1.090197 3.975166 5.484374 6.302918 4.204916 7.240403 8.247558 8.505489 6.450883 8.357992 1.786967 1.787112 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175538 0.2249071 0.1777913 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 865 RedAO= T EigKep= 1.21D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.01D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 965 965 965 965 965 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06213092805 -1646.11801977736 -0.055888849311 -1646.11797359197 0.000046185386 -1646.11836176066 -0.000388168685 -1646.11839621903 -0.000034458371 -1646.11839910980 -0.000002890772 -1646.11839936509 -0.000000255292 -1646.11839938736 -0.000000022269 -1646.11839939190 -0.000000004542 -1646.11839939240 -0.000000000497 -1646.11839939230 0.000000000095 -1646.11839939241 -0.000000000106 -1646.11839939 12 1.640529134088e+03 -7.129238772391e+03 2.216199773841e+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. PT24326.200S Mon Nov 22 15:13:40 2021 GINC-BELVIS10 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF9water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1183994 RMSD=6.185e-09 Dipole=1.6321484,-0.6429837,-0.736047 Quadrupole=2.2607303,-3.5484051,1.2876748,3.9625933,1.5696872,8.4244593 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.0434029041 0.5274385338 1.9659012655 0 -4.5324719763 -1.8074613475 0.0625000376 0 3.5316158423 -1.0384558298 0.0830315834 0 2.1822287417 -1.3724783891 0.284624727 0 -0.2919094492 3.3771642304 -0.9080949896 0 1.7672287235 0.2650703529 -1.5591802984 0 1.3880208315 -0.7445444028 -0.4965566555 0 -0.0662999546 -1.020143409 -0.3092505063 0 1.395748641 1.6559897692 -1.0893143014 0 -0.8089566378 -0.4936679478 0.7527286311 0 -0.7455117105 -1.7805722664 -1.2674192309 0 2.270659848 2.4217153564 -0.3174650096 0 0.1308095363 2.1855894546 -1.3525487976 0 -2.1757881028 -0.728115835 0.8809448943 0 -2.1076216304 -2.0359594162 -1.1653968046 0 -2.8035745526 -1.5028756675 -0.0857191405 0 1.8503991738 3.6627375585 0.1484258778 0 0.564416525 4.094019095 -0.1650340481 0 4.3543150721 -1.8076375169 0.9721597401 0 2.8321282599 0.2052249224 -1.7753072639 0 1.2125910091 0.020358602 -2.4685656444 0 -0.1902252406 -2.1802815929 -2.1078992356 0 3.2597384707 2.0446459966 -0.0815799055 0 -0.5741768796 1.6157453126 -1.9501013337 0 -2.7321848875 -0.3103908322 1.7088270284 0 -2.6151756714 -2.6332558254 -1.911100434 0 2.5017969336 4.2866463172 0.7484938771 0 0.2075039334 5.0545146983 0.191694551 0 4.251670347 -2.8771281441 0.7695912946 0 4.1015591919 -1.5960528359 2.0144945365 0 5.3762446669 -1.4883966433 0.766554342