Gaussian 16 GINC-DEPAZ23 PAULAPLA Optimization difenoconazole_RR CONF82 gas EM64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508517/Gau-911.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508517/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF82/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF82 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7318 1.7265 1.3999 1.4213 1.393 1.4077 1.3575 1.3657 1.3362 1.435 1.3421 1.3095 1.3079 1.351 1.5342 1.5258 1.5235 1.511 1.0971 1.0897 1.0889 1.0895 1.0989 1.393 1.3924 1.0891 1.0909 1.0906 1.3868 1.3819 1.0811 1.3876 1.0815 1.3867 1.0815 1.0787 1.0787 1.3858 1.389 1.3857 1.0819 1.3845 1.0825 1.3853 1.0811 1.3868 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.9459 107.1187 120.5078 121.781 109.6582 128.3419 102.6432 102.5436 106.7829 110.169 110.6763 107.8966 111.0989 110.1289 102.4616 110.5861 108.7845 114.5121 110.2256 109.9449 111.5658 109.2168 108.2794 109.823 109.8404 108.0337 102.9711 108.7477 111.4999 113.5502 111.2623 108.7253 123.7463 119.4303 116.8036 111.1992 110.2406 111.1145 107.576 108.2652 108.3227 121.7298 116.2052 122.0521 122.3441 118.8888 118.764 119.4252 119.4898 121.0832 119.4022 120.6988 119.8983 122.9575 117.0453 119.9438 110.1957 123.053 126.7497 114.9554 121.7755 123.2677 117.786 121.8133 120.3277 119.9385 119.748 120.3115 119.7322 120.5785 119.6888 119.6619 120.0787 120.258 119.8144 119.9902 120.1936 119.7821 119.6967 120.521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -8.055 -124.9732 112.9891 -11.9325 -134.4042 104.7562 26.7078 145.1214 -94.067 -33.3155 -154.057 86.0708 -28.7742 153.8912 131.4118 -51.6861 -175.6332 -0.5883 94.1688 -144.2353 -26.822 -79.8784 41.7176 159.1309 0.6586 -179.7721 175.2869 -5.1438 0.3497 -179.2255 -0.4078 -179.9573 0.0288 179.5969 53.8196 -67.4245 173.896 -62.4033 176.3526 57.6731 176.1806 54.9365 -63.743 46.4552 -135.2166 164.9069 -16.7649 -75.6059 102.7222 27.1628 144.5613 -92.3881 146.9339 -95.6676 27.383 -88.4871 28.9113 151.962 -60.9242 179.852 59.7485 -176.0497 64.7265 -55.377 59.2228 -60.001 179.8955 1.0635 179.7053 -177.3051 1.3367 179.6672 0.3243 -1.8902 178.7669 178.844 -0.6707 0.1316 -179.3831 0.9569 -179.3434 -179.6995 0.0002 -178.3893 -1.1289 1.1174 178.3778 178.0217 0.6025 -1.6805 -179.0996 176.7416 -2.7483 -0.2086 -179.6985 -177.1847 2.5531 -0.3599 179.3778 0.6685 -179.7615 -179.8445 -0.2745 0.4638 179.9721 -179.2763 0.232 179.6083 -0.5659 0.0392 179.8649 179.8241 -0.0018 0.3167 -179.5091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2712.8813922793 44 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= 712 RedAO= T EigKep= 1.51D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.86D-07 NBFU= 709 Berny optimization. local minimum Step number 17 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00325 0.00443 0.00594 0.00852 0.01076 0.01533 0.01536 0.02071 0.02167 0.02232 0.02252 0.02254 0.02259 0.02262 0.02265 0.02271 0.02276 0.02277 0.02279 0.02281 0.02282 0.02283 0.02292 0.02308 0.02413 0.02587 0.02602 0.03080 0.03622 0.04051 0.04182 0.04442 0.04597 0.05200 0.05506 0.05785 0.05833 0.05845 0.06837 0.08503 0.08964 0.09479 0.10708 0.10797 0.11109 0.12810 0.14721 0.15130 0.15806 0.15945 0.15965 0.15999 0.16000 0.16001 0.16002 0.16003 0.16009 0.16016 0.16035 0.16144 0.19231 0.20654 0.21581 0.22014 0.22484 0.23020 0.23368 0.23449 0.23810 0.24541 0.24700 0.24853 0.25002 0.25065 0.26390 0.27064 0.27490 0.29511 0.30175 0.31178 0.32273 0.32694 0.33831 0.33904 0.34718 0.34784 0.34862 0.34908 0.34934 0.34978 0.35512 0.35708 0.35775 0.35812 0.35828 0.35856 0.35870 0.35956 0.36150 0.36969 0.37868 0.39004 0.40739 0.41112 0.42472 0.43365 0.43509 0.43579 0.43831 0.45402 0.47497 0.47744 0.47932 0.48056 0.48171 0.48303 0.48405 0.51129 0.51977 0.52910 0.54182 0.54644 0.57018 0.62282 0.67245 -4.64186669e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33476 3.32252 2.68647 2.72751 2.68126 2.69817 2.59880 2.61662 2.56880 2.73659 2.55606 2.49841 2.49532 2.57775 2.92411 2.89323 2.87891 2.86067 2.07185 2.05692 2.05784 2.05911 2.07517 2.64626 2.64458 2.06251 2.06668 2.06461 2.63079 2.62275 2.04451 2.63259 2.04264 2.63095 2.04567 2.03812 2.03956 2.62747 2.63402 2.63245 2.04613 2.62898 2.04652 2.62924 2.04511 2.63247 2.04522 1.89944 1.88294 2.09722 2.13204 1.91105 2.23422 1.78826 1.79168 1.86391 1.94265 1.91521 1.86685 1.94253 1.93138 1.77018 1.90636 1.90022 2.02785 1.91666 1.93309 1.95127 1.89348 1.89241 1.91739 1.89800 1.91089 1.79251 1.88406 1.93192 1.98850 1.94002 1.92218 2.16367 2.07814 2.04128 1.92574 1.92259 1.92789 1.88848 1.89526 1.90312 2.13047 2.02326 2.12942 2.13307 2.05880 2.09127 2.08124 2.09332 2.10863 2.08189 2.11958 2.08171 2.14476 2.03803 2.09920 1.92606 2.13979 2.21725 2.00768 2.12369 2.15178 2.05436 2.11861 2.10827 2.08970 2.08073 2.11275 2.08759 2.09213 2.10346 2.08309 2.10376 2.09632 2.08460 2.10301 2.09554 2.08602 2.08412 2.11305 0.14324 -1.88852 2.25079 -0.45963 -2.60956 1.56075 0.26678 2.34835 -1.82323 -0.54265 -2.64880 1.52947 -0.45627 2.73785 2.24071 -0.96730 -3.04363 -0.00959 1.59478 -2.57133 -0.49744 -1.41803 0.69904 2.77294 0.00902 -3.11916 3.03501 -0.09317 0.00742 -3.12507 -0.00412 3.12331 -0.00228 3.13005 0.81098 -1.29220 2.89991 -1.21898 2.96103 0.86995 2.94555 0.84237 -1.24871 0.90063 -2.25662 2.95994 -0.19731 -1.24990 1.87604 0.60112 2.63382 -1.46532 2.66548 -1.58501 0.59904 -1.40712 0.62559 2.80963 -1.07334 3.12591 1.02241 -3.06141 1.13784 -0.96567 1.01941 -1.06452 3.11516 0.01111 -3.13925 -3.11513 0.01769 3.13388 0.00239 -0.02228 3.12942 3.13437 -0.00571 0.00103 -3.13905 0.00796 -3.13458 3.13926 -0.00327 -3.10350 -0.01621 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-0.00003 0.00002 -0.00001 -0.00003 0.00007 -0.00005 0.00001 0.00000 -0.00006 0.00001 0.00001 0.00008 -0.00004 0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00009 -0.00010 -0.00000 -0.00007 -0.00008 -0.00012 0.00023 0.00020 0.00018 -0.00027 -0.00034 -0.00035 0.00040 0.00034 -0.00058 -0.00056 0.00040 0.00014 -0.00031 -0.00039 -0.00036 -0.00000 -0.00008 -0.00005 -0.00020 -0.00006 -0.00047 -0.00033 -0.00003 -0.00004 0.00017 0.00002 -0.00008 -0.00008 0.00000 0.00007 0.00009 0.00000 0.00007 0.00009 -0.00005 0.00001 0.00003 -0.00005 -0.00010 -0.00000 -0.00005 0.00003 -0.00001 0.00021 0.00022 0.00025 0.00021 0.00022 0.00026 0.00024 0.00024 0.00028 -0.00031 -0.00032 -0.00030 -0.00028 -0.00029 -0.00027 -0.00028 -0.00029 -0.00027 -0.00004 -0.00004 0.00000 0.00001 0.00004 0.00006 -0.00000 0.00002 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00000 0.00005 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 3.33474 3.32248 2.68650 2.72750 2.68118 2.69816 2.59879 2.61663 2.56884 2.73657 2.55609 2.49840 2.49532 2.57779 2.92412 2.89328 2.87893 2.86066 2.07186 2.05692 2.05784 2.05911 2.07518 2.64626 2.64458 2.06251 2.06668 2.06462 2.63080 2.62276 2.04451 2.63260 2.04265 2.63095 2.04568 2.03812 2.03956 2.62747 2.63403 2.63245 2.04613 2.62898 2.04652 2.62925 2.04511 2.63250 2.04522 1.89940 1.88290 2.09716 2.13206 1.91105 2.23418 1.78826 1.79168 1.86392 1.94261 1.91521 1.86687 1.94259 1.93133 1.77014 1.90638 1.90022 2.02787 1.91663 1.93311 1.95127 1.89346 1.89247 1.91734 1.89801 1.91090 1.79246 1.88406 1.93192 1.98858 1.93998 1.92218 2.16367 2.07812 2.04130 1.92576 1.92258 1.92788 1.88848 1.89527 1.90312 2.13046 2.02329 2.12940 2.13307 2.05880 2.09127 2.08125 2.09331 2.10862 2.08188 2.11959 2.08172 2.14475 2.03804 2.09920 1.92606 2.13980 2.21723 2.00768 2.12370 2.15177 2.05442 2.11855 2.10828 2.08970 2.08074 2.11274 2.08759 2.09212 2.10347 2.08311 2.10375 2.09631 2.08461 2.10301 2.09553 2.08603 2.08413 2.11302 0.14315 -1.88861 2.25078 -0.45970 -2.60964 1.56063 0.26702 2.34855 -1.82305 -0.54293 -2.64913 1.52912 -0.45587 2.73820 2.24013 -0.96786 -3.04324 -0.00945 1.59447 -2.57172 -0.49779 -1.41803 0.69896 2.77289 0.00882 -3.11922 3.03454 -0.09350 0.00739 -3.12511 -0.00396 3.12333 -0.00237 3.12997 0.81098 -1.29213 2.90000 -1.21897 2.96110 0.87004 2.94549 0.84238 -1.24868 0.90057 -2.25672 2.95993 -0.19735 -1.24987 1.87602 0.60133 2.63404 -1.46506 2.66569 -1.58478 0.59930 -1.40688 0.62583 2.80991 -1.07365 3.12560 1.02211 -3.06169 1.13755 -0.96594 1.01913 -1.06481 3.11489 0.01107 -3.13929 -3.11513 0.01770 3.13392 0.00245 -0.02228 3.12944 3.13435 -0.00576 0.00101 -3.13909 0.00796 -3.13458 3.13925 -0.00329 -3.10353 -0.01619 0.03656 3.12390 3.10241 0.01185 -0.03826 -3.12882 3.07844 -0.05916 0.00284 -3.13477 -3.08348 0.06110 -0.01032 3.13426 0.00589 -3.14067 -3.13977 -0.00314 0.00894 -3.14128 -3.13566 -0.00269 3.13522 -0.00723 -0.00142 3.13931 3.14051 -0.00023 0.00751 -3.13323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001690 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.230054e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7647 1.7582 1.4216 1.4433 1.4189 1.4278 1.3752 1.3847 1.3594 1.4481 1.3526 1.3221 1.3205 1.3641 1.5474 1.531 1.5235 1.5138 1.0964 1.0885 1.089 1.0896 1.0981 1.4003 1.3995 1.0914 1.0936 1.0925 1.3922 1.3879 1.0819 1.3931 1.0809 1.3922 1.0825 1.0785 1.0793 1.3904 1.3939 1.393 1.0828 1.3912 1.083 1.3913 1.0822 1.393 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.8297 107.8847 120.1619 122.157 109.4952 128.0117 102.4597 102.6556 106.7945 111.3058 109.7332 106.9624 111.2989 110.6601 101.4238 109.2266 108.8745 116.1874 109.8163 110.7579 111.7997 108.4885 108.4268 109.8584 108.7472 109.4861 102.7035 107.9484 110.6907 113.9329 111.1548 110.1326 123.9691 119.0686 116.9566 110.3367 110.1564 110.46 108.2019 108.5904 109.0406 122.067 115.9243 122.007 122.2157 117.9606 119.8212 119.2461 119.9383 120.8155 119.2835 121.4431 119.2734 122.8856 116.7703 120.2754 110.355 122.6008 127.0391 115.0313 121.6785 123.2879 117.7062 121.3873 120.7952 119.7313 119.2168 121.0515 119.6101 119.8704 120.5192 119.3525 120.5368 120.1101 119.4388 120.4938 120.0655 119.5201 119.4112 121.0686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 8.2068 -108.204 128.9605 -26.3348 -149.5165 89.4246 15.2856 134.5507 -104.4635 -31.0917 -151.7648 87.6322 -26.1424 156.8674 128.3835 -55.4222 -174.3873 -0.5494 91.3742 -147.3266 -28.501 -81.247 40.0523 158.8779 0.5167 -178.7148 173.8935 -5.338 0.4253 -179.0534 -0.2363 178.9527 -0.1308 179.3385 46.4657 -74.0377 166.1526 -69.8423 169.6543 49.8446 168.7673 48.264 -71.5458 51.6021 -129.2947 169.5919 -11.3049 -71.6142 107.4889 34.4416 150.907 -83.9564 152.7205 -90.8141 34.3225 -80.6219 35.8435 160.9801 -61.4977 179.1016 58.5796 -175.406 65.1933 -55.3286 58.4082 -60.9925 178.4855 0.6365 -179.8657 -178.484 1.0138 179.558 0.137 -1.2764 179.3025 179.586 -0.3274 0.0592 -179.8542 0.4559 -179.5982 179.8665 -0.1876 -177.8173 -0.929 2.0952 178.9835 177.7532 0.6799 -2.1938 -179.2672 176.381 -3.3909 0.163 -179.6089 -176.6692 3.5015 -0.5918 179.579 0.3374 -179.9473 -179.8951 -0.1797 0.5127 -179.982 -179.6592 -0.1539 179.6351 -0.4143 -0.0816 179.8691 179.9376 -0.0131 0.4303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0516053753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.109724 0.000000 2.935075 10.298447 0.000000 4.514241 11.186789 2.241976 0.000000 5.063266 5.853371 6.359474 6.279660 0.000000 4.432328 12.290264 2.812663 2.845725 7.793283 0.000000 5.706403 13.400694 3.808417 3.129131 8.591455 1.336162 0.000000 5.891323 13.953149 4.053110 4.469232 9.828895 2.173411 2.243380 0.000000 3.158049 10.287264 1.399913 1.393027 5.687824 2.455916 3.296338 4.293139 0.000000 4.241949 11.070279 1.421347 2.294687 7.147221 3.504668 4.136596 4.290832 2.310309 0.000000 3.458686 11.016074 2.407224 2.368114 6.382920 1.434974 2.421596 3.567884 1.534240 3.448382 0.000000 4.928723 11.253405 2.296949 1.407697 6.738944 3.768547 4.061908 4.917968 2.253122 1.523544 3.515312 0.000000 2.734360 8.928722 2.407539 2.408086 4.163864 3.786812 4.639719 5.739865 1.525809 3.344589 2.508623 3.108335 0.000000 4.553386 10.572042 2.411136 3.607763 7.321735 4.914385 5.626461 5.509901 3.499030 1.510983 4.756603 2.552339 4.100498 0.000000 1.731787 7.799848 2.961875 3.712598 3.659043 4.541390 5.603955 6.385427 2.574836 4.101044 3.253068 4.241841 1.392953 4.534612 0.000000 3.995732 8.962510 3.571311 2.737441 3.607724 4.695529 5.268211 6.718595 2.520894 4.172394 3.436854 3.435579 1.392445 4.883890 2.372444 0.000000 2.653949 6.598916 4.293284 4.824789 2.411973 5.855018 6.863650 7.754361 3.851432 5.316109 4.501385 5.307192 2.431855 5.559160 1.386817 2.757791 0.000000 4.490797 7.956194 4.734619 4.108245 2.340445 5.976138 6.588294 8.032058 3.812458 5.364886 4.638193 4.672569 2.430509 5.842264 2.761208 1.381876 2.401950 0.000000 3.956930 6.690647 5.023377 4.978637 1.357485 6.469656 7.289258 8.487358 4.332917 5.847031 5.074919 5.478571 2.807886 6.132693 2.395716 2.390432 1.387587 1.386732 0.000000 4.595950 12.669693 3.022791 3.770297 8.637783 1.342121 2.189332 1.307852 3.260897 3.617660 2.499985 4.336544 4.614416 4.838877 5.138474 5.706100 6.502723 6.963634 7.305249 0.000000 6.397221 14.309259 4.374097 4.079693 9.737994 2.065461 1.309519 1.350962 4.232538 4.512679 3.447669 4.710766 5.679984 5.905049 6.553024 6.424483 7.876366 7.766790 8.411529 2.074376 0.000000 5.318145 4.489391 6.994943 7.264236 1.365694 8.657026 9.572454 10.600887 6.542688 7.803064 7.268363 7.591957 5.034955 7.763545 4.232503 4.724905 2.865341 3.565012 2.364357 9.361579 10.652052 0.000000 6.154203 3.985031 8.130133 8.426892 2.355892 9.589985 10.521869 11.556230 7.635856 9.039531 8.182272 8.861099 6.135091 9.044852 5.243915 5.851877 3.860867 4.668778 3.473137 10.293885 11.618078 1.385834 0.000000 5.280604 3.985366 6.854080 7.377537 2.407150 8.887739 9.862288 10.686068 6.658924 7.527601 7.579428 7.457259 5.237928 7.225187 4.380408 5.088186 3.168368 4.101989 2.969334 9.454944 10.848591 1.388991 2.407027 0.000000 6.865543 2.697385 9.023516 9.540464 3.628283 10.637915 11.642986 12.517506 8.685403 9.921432 9.262313 9.873489 7.216865 9.766863 6.197867 7.056072 4.843948 5.919326 4.667403 11.233212 12.683781 2.399443 1.385663 2.778745 0.000000 6.084576 2.697485 7.885774 8.622464 3.659836 10.001725 11.043587 11.710659 7.833685 8.560345 8.726819 8.631183 6.465175 8.104876 5.478604 6.432855 4.304664 5.480681 4.301442 10.461251 11.975528 2.398664 2.775415 1.384496 2.407035 0.000000 6.826034 1.726491 8.906959 9.620456 4.127073 10.817945 11.874443 12.581225 8.765514 9.699738 9.499667 9.764618 7.351980 9.338824 6.290431 7.297719 5.019224 6.251220 4.993214 11.302306 12.841223 2.762901 2.395651 2.397791 1.385328 1.386829 0.000000 4.902805 12.069994 2.056209 2.791044 8.165955 3.288626 3.757597 3.530158 2.928985 1.097061 3.681317 2.163426 4.211289 2.148840 4.978218 5.070071 6.263982 6.331449 6.844014 3.134095 3.834381 8.839596 10.047022 8.587635 10.931298 9.600600 10.721871 0.000000 2.780170 10.486093 2.727351 3.310271 6.216018 2.067817 3.237636 3.946614 2.162212 4.013988 1.089672 4.334840 2.704657 5.133331 2.957419 3.811837 4.161714 4.815865 4.959045 2.728899 4.097943 6.967454 7.770947 7.298084 8.777236 8.352929 9.032331 4.289367 0.000000 4.181040 11.269516 3.338866 2.606149 6.264526 2.055509 2.532719 4.199697 2.161876 4.248566 1.088924 3.960204 2.775386 5.593077 3.647179 3.302826 4.699322 4.436811 5.030634 3.319435 3.762890 7.286912 8.136067 7.771583 9.310537 8.987042 9.686121 4.510910 1.762898 0.000000 5.972538 12.272980 3.211737 2.038272 7.674236 4.167655 4.136954 5.003648 3.163372 2.198798 4.197008 1.089525 4.119897 3.137670 5.309825 4.294071 6.361924 5.524343 6.445838 4.697790 4.636360 8.575348 9.853122 8.445453 10.887932 9.628621 10.780780 2.392513 5.122258 4.540898 0.000000 5.040279 10.575633 2.839133 2.079192 6.128192 4.697312 5.058909 5.976898 2.749859 2.177843 4.191164 1.098888 3.064104 2.633543 4.115514 3.112658 4.958806 4.144974 4.962030 5.305150 5.786088 6.946073 8.267326 6.732999 9.253830 7.909563 9.090087 3.043924 4.909258 4.555777 1.778578 0.000000 4.430389 10.584347 2.696358 4.374603 7.803531 5.127149 5.970203 5.468679 4.007259 2.158551 5.070226 3.492426 4.628819 1.089096 4.810600 5.601755 5.856195 6.521298 6.627425 4.786871 6.100128 8.113119 9.332537 7.509592 9.952892 8.260835 9.460992 2.493372 5.265618 6.023379 4.074203 3.678275 0.000000 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7.382005 7.563461 5.820694 6.637480 6.984878 5.267434 5.440770 2.962081 4.166658 8.542070 11.209169 4.281354 0.000000 7.669794 2.844267 9.951243 10.462303 4.496000 11.431455 12.436993 13.320875 9.577970 10.903447 10.051338 10.861640 8.116044 10.788270 7.077390 7.954893 5.733920 6.805364 5.569297 12.029868 13.487227 3.380006 2.142573 3.859891 1.081149 3.386859 2.144162 11.895173 9.513334 10.056200 11.879300 10.271511 10.947765 11.642029 9.876923 8.901622 5.026778 7.000433 11.572049 14.483353 2.473563 4.942285 0.000000 6.396066 2.842660 8.055529 8.937187 4.542142 10.364488 11.427778 11.949977 8.172234 8.615498 9.163971 8.783938 6.901679 7.977294 5.933465 6.954752 4.913380 6.119102 5.020250 10.725863 12.286544 3.379691 3.856566 2.140595 3.386185 1.081157 2.144840 9.643466 8.812496 9.522326 9.758988 8.032734 8.070215 8.645144 6.962214 7.875748 4.362035 6.521199 10.175533 13.282442 4.938438 2.461053 4.278977 0.000000 C19H17Cl2N3O3 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 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2.385073 6.439074 1.448139 2.457725 3.599107 1.547370 3.343040 0.000000 5.119426 11.641665 2.296771 1.427812 6.979602 3.698784 3.877638 4.848080 2.301328 1.523454 3.491300 0.000000 2.774701 8.998268 2.415539 2.436256 4.188520 3.811978 4.712152 5.748752 1.531032 3.492844 2.531826 3.267143 0.000000 4.960056 11.378119 2.411187 3.664171 7.887420 4.623433 5.156624 4.952128 3.596057 1.513802 4.714192 2.578373 4.425389 0.000000 1.764680 7.847032 3.002045 3.757478 3.683051 4.506054 5.625439 6.300293 2.588604 4.313728 3.249703 4.438597 1.400339 4.981277 0.000000 4.043808 9.045560 3.549814 2.739606 3.630738 4.790989 5.433457 6.811347 2.526761 4.301005 3.501065 3.582956 1.399451 5.202197 2.386659 0.000000 2.683326 6.636555 4.322770 4.867492 2.431552 5.841767 6.923822 7.680537 3.868572 5.558329 4.516180 5.530509 2.442454 6.085219 1.392152 2.773494 0.000000 4.537739 8.035747 4.720427 4.119717 2.356761 6.064948 6.764774 8.107214 3.824268 5.543598 4.701322 4.857395 2.440417 6.264114 2.775263 1.387900 2.415520 0.000000 3.993050 6.750864 5.026291 5.004390 1.375223 6.507189 7.413530 8.484036 4.345183 6.071763 5.113714 5.694560 2.815122 6.643212 2.402891 2.398931 1.393108 1.392237 0.000000 4.387411 12.506308 3.038310 3.925100 8.611101 1.352609 2.214638 1.320468 3.299868 3.421185 2.517769 4.331249 4.603357 4.493188 5.036184 5.762686 6.406178 6.996083 7.267234 0.000000 6.260773 14.274216 4.300154 4.195326 9.848035 2.090764 1.322100 1.364087 4.260823 4.089284 3.486231 4.546032 5.730713 5.292158 6.531120 6.573192 7.885364 7.918055 8.494636 2.096100 0.000000 5.346720 4.522790 7.031042 7.336355 1.384654 8.678093 9.688924 10.553148 6.583348 8.115801 7.307675 7.884773 5.070007 8.417463 4.254815 4.767624 2.877701 3.604802 2.392076 9.283429 10.711530 0.000000 6.150949 4.022033 8.152998 8.460133 2.375016 9.566402 10.600385 11.461820 7.644448 9.318725 8.178824 9.119266 6.140319 9.679000 5.237715 5.870546 3.852877 4.691211 3.486614 10.166402 11.637671 1.390400 0.000000 5.336013 4.021176 6.918375 7.510073 2.422914 8.923680 9.980730 10.635349 6.739945 7.920179 7.647102 7.820545 5.310468 7.970562 4.437399 5.160998 3.206126 4.162230 3.012077 9.387031 10.902212 1.393865 2.420847 0.000000 6.856525 2.727223 9.060315 9.597957 3.654005 10.594156 11.697926 12.382659 8.705537 10.240790 9.253319 10.167302 7.233694 10.458242 6.198882 7.088688 4.842429 5.955334 4.690964 11.074179 12.669098 2.407251 1.393030 2.794897 0.000000 6.126771 2.727155 7.959646 8.766016 3.683499 10.009976 11.132396 11.613518 7.916126 8.979497 8.779670 9.014613 6.537478 8.893037 5.531584 6.508531 4.338509 5.544845 4.345558 10.354900 11.989410 2.407184 2.793163 1.391199 2.424219 0.000000 6.833319 1.758201 8.961601 9.721330 4.147448 10.784315 11.929569 12.440957 8.813075 10.076158 9.511502 10.108255 7.392283 10.092309 6.311757 7.348610 5.029544 6.298154 5.022751 11.148873 12.819459 2.764595 2.403424 2.404379 1.391332 1.393045 0.000000 4.969091 12.404429 2.075832 2.723221 8.291263 2.799134 3.074225 3.044222 2.819933 1.096375 3.358716 2.157641 4.215545 2.161040 5.038235 5.077184 6.360577 6.387415 6.933904 2.780212 3.155130 9.029811 10.181384 8.894806 11.116773 9.944243 10.996899 0.000000 2.730180 10.435298 2.824743 3.325252 6.200552 2.069202 3.274807 3.961665 2.173342 3.994740 1.088475 4.355163 2.680681 5.195698 2.903321 3.815392 4.116022 4.810434 4.929883 2.722957 4.131035 6.930017 7.688634 7.292585 8.688271 8.332157 8.967022 4.064767 0.000000 4.223959 11.393127 3.361031 2.538178 6.418239 2.068786 2.575181 4.238005 2.159467 4.095528 1.088960 3.874164 2.849906 5.536870 3.717444 3.430011 4.803881 4.582218 5.162587 3.339076 3.811289 7.425352 8.233102 7.931965 9.401798 9.132906 9.795187 4.104580 1.778031 0.000000 6.144276 12.691572 3.244146 2.045683 7.901588 4.073906 3.884830 4.962019 3.193942 2.203415 4.125388 1.089635 4.247749 3.132280 5.480171 4.416974 6.564044 5.690685 6.643808 4.717223 4.444163 8.867664 10.100544 8.831246 11.181830 10.044255 11.144259 2.419228 5.096879 4.364193 0.000000 5.266881 11.060148 2.758633 2.086268 6.474526 4.651046 4.932597 5.872728 2.798837 2.175848 4.213874 1.098134 3.276597 2.700556 4.375860 3.337910 5.268151 4.427656 5.278584 5.267254 5.635576 7.345884 8.644267 7.186630 9.663853 8.379794 9.534737 3.059535 4.965762 4.565537 1.793573 0.000000 4.804050 11.380331 2.680098 4.400955 8.324079 4.737524 5.406192 4.748695 4.052594 2.152030 4.960245 3.505257 4.887705 1.091433 5.203728 5.858156 6.335258 6.884139 7.084837 4.303739 5.359364 8.727838 9.931871 8.223461 10.617011 9.030678 10.196093 2.491032 5.268240 5.905775 4.070307 3.725740 0.000000 6.045298 12.305333 3.362593 4.177517 8.755199 5.242854 5.536214 5.325819 4.409929 2.151417 5.489686 2.883403 5.319000 1.093638 5.995653 5.949021 7.078098 7.032465 7.531122 5.110535 5.547789 9.328181 10.621954 8.858031 11.415226 9.788032 11.025470 2.505826 6.086112 6.231039 3.072674 2.994518 1.770020 0.000000 4.806049 10.533719 2.659374 3.858112 7.190661 5.251527 5.884466 5.870711 3.727520 2.154415 5.054560 2.814127 4.181236 1.092545 4.630898 4.827169 5.555434 5.716481 6.030307 5.250453 6.184454 7.653540 8.955343 7.110125 9.693456 8.012600 9.261036 3.068373 5.459320 5.833121 3.530329 2.509387 1.773467 1.780255 0.000000 4.904572 10.039447 3.789070 2.309021 4.497114 4.763579 5.140930 6.749036 2.678049 4.218051 3.632929 3.171447 2.132789 5.225914 3.363912 1.081910 3.855382 2.142488 3.381016 5.851236 6.315082 5.707689 6.806639 6.101711 8.057569 7.467506 8.332073 4.915733 4.211811 3.386901 3.801718 2.970252 6.014384 5.812777 4.950081 0.000000 2.780251 5.797984 5.015904 5.840678 2.703308 6.519084 7.689063 8.238451 4.733989 6.311405 5.255420 6.452604 3.414864 6.711756 2.146735 3.854317 1.080920 3.399300 2.156837 6.934638 8.576153 2.625451 3.382182 2.857735 4.154652 3.731936 4.287701 7.088857 4.681259 5.615757 7.510076 6.196500 6.820313 7.744073 6.162471 4.936169 0.000000 5.619616 8.349854 5.631823 4.729325 2.557091 6.891257 7.455202 8.955410 4.686693 6.305528 5.554259 5.423834 3.424111 7.012138 3.857714 2.160005 3.390575 1.082524 2.141048 7.901025 8.651405 3.883414 4.891978 4.526362 6.190363 5.904088 6.604310 7.150574 5.752939 5.295430 6.134875 4.906761 7.720844 7.684975 6.429907 2.490676 4.287147 0.000000 3.706056 11.805664 2.953798 4.383007 8.344849 2.136528 3.239608 2.150016 3.461899 3.614751 2.836621 4.724969 4.544653 4.447411 4.683258 5.841774 6.017309 6.965325 7.035127 1.078527 3.154702 8.872001 9.720427 8.896131 10.527341 9.762435 10.534838 3.185696 2.675904 3.808628 5.286382 5.524795 4.060768 5.205679 5.105231 6.115460 6.404972 7.946357 0.000000 7.334242 15.324208 5.244950 4.923504 10.790043 3.131337 2.100363 2.154454 5.195081 4.835594 4.475407 5.169150 6.677529 5.966496 7.552078 7.419084 8.897159 8.780448 9.441381 3.137186 1.079289 11.698261 12.637634 11.896962 13.694774 13.006962 13.854015 3.841106 5.168712 4.666664 4.854442 6.265914 6.071391 6.051229 6.908688 7.049881 9.618671 9.449101 4.167472 0.000000 6.478944 4.887759 8.459501 8.564790 2.578827 9.591511 10.567556 11.567996 7.789970 9.647016 8.175213 9.364357 6.300127 10.157043 5.496411 5.943807 4.165918 4.753396 3.685902 10.281594 11.660879 2.138991 1.082765 3.394088 2.160770 3.875736 3.393594 10.454819 7.684935 8.099753 10.305494 8.959791 10.445714 11.099534 9.500086 6.822879 3.817800 4.864106 9.902935 12.639320 0.000000 5.049021 4.880764 6.226844 6.831552 2.666255 8.433846 9.449544 10.083824 6.148168 7.110816 7.217051 6.995169 4.794965 7.068472 4.073999 4.647245 3.056706 3.795440 2.863708 8.882737 10.336388 2.149251 3.398234 1.082970 3.877803 2.153711 3.391276 8.127033 6.977283 7.559165 7.992110 6.293358 7.373884 7.910077 6.159193 5.530728 2.971866 4.203249 8.429298 11.305569 4.280045 0.000000 7.644951 2.862813 9.980790 10.500485 4.527080 11.366172 12.474266 13.161851 9.583180 11.201332 10.022687 11.135979 8.120914 11.461883 7.067105 7.979967 5.727079 6.838529 5.591894 11.845732 13.453028 3.392223 2.154926 3.877082 1.082223 3.401988 2.148895 12.045425 9.403924 10.128981 12.147130 10.668993 11.594063 12.435088 10.724031 8.941407 5.001955 7.035961 11.286798 14.482027 2.501404 4.960004 0.000000 6.460616 2.861216 8.156330 9.125573 4.569965 10.391083 11.525945 11.860776 8.286996 9.090098 9.241797 9.215784 7.001889 8.822147 6.011355 7.053418 4.964356 6.199193 5.075937 10.636733 12.305484 3.392744 3.875400 2.152872 3.401458 1.082282 2.150014 10.072913 8.819423 9.687390 10.240767 8.535985 8.906785 9.676294 7.898240 7.985458 4.376464 6.586791 10.001096 13.316694 4.958003 2.490361 4.290231 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307752 0.0635225 0.0620946 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.7875942681 44 44 44 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 -0.0511134204 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.9220118342 44 44 44 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 -0.0515275076 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.5785662044 44 44 44 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 -0.0516636929 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0460116044 44 44 44 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 -0.0516181867 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.1838833344 44 44 44 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 -0.0516480034 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.2381211022 44 44 44 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 -0.0516997961 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.1725819310 44 44 44 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 -0.0517093796 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.9163077951 44 44 44 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 -0.0517597085 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.0131078970 44 44 44 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 -0.0518276810 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.0095785004 44 44 44 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 -0.0518653551 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.3748075009 44 44 44 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 -0.0519607098 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.4902128158 44 44 44 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 -0.0520453355 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.3960171482 44 44 44 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 -0.0519980839 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.4638781461 44 44 44 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 -0.0520090782 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.5867000594 44 44 44 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 -0.0520222551 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.6222788673 44 44 44 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 -0.0520276670 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= 712 RedAO= T EigKep= 1.55D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.04D-07 NBFU= 709 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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33038935384 -2044.56918143633 -0.238792082492 -2044.89092488699 -0.321743450654 -2044.91683961159 -0.025914724604 -2044.93685748777 -0.020017876183 -2044.93761422476 -0.000756736985 -2044.93773089277 -0.000116668009 -2044.93773996320 -0.000009070432 -2044.93774070690 -0.000000743698 -2044.93774088682 -0.000000179921 -2044.93774089661 -0.000000009795 -2044.93774089898 -0.000000002370 -2044.93774089938 -0.000000000396 -2044.93774089895 0.000000000427 -2044.93774089910 -0.000000000146 -2044.93774089926 -0.000000000158 -2044.93774090 16 2.039050020728e+03 -1.023383102544e+04 3.437013476906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. 1.10199276e+00 2.01220883e-01 9.76100872e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000574857 0.005036230 0.014391883 -0.011220356 -0.004801877 0.008133447 -0.002685180 0.000785323 0.014511855 0.006784023 0.004425111 -0.012915240 -0.002293594 0.001489844 -0.012073119 -0.012195213 -0.001473607 0.002109889 0.003235614 0.002304191 -0.018874541 0.010941361 0.001210041 0.010834023 -0.009654269 0.007705857 -0.004452594 0.007816282 -0.007640650 0.001637345 -0.006468885 0.004853649 -0.002321056 0.005360999 -0.010556843 -0.001008932 -0.000161348 -0.000200977 -0.001044869 -0.000689427 -0.003196447 0.002771367 -0.001099446 -0.001121290 -0.004604564 0.003412230 -0.000939297 -0.004648585 -0.004394886 0.000689631 0.002860884 0.000627621 -0.000748872 -0.005028113 0.006571879 0.000209914 0.002319777 -0.010579577 -0.002009878 0.013259786 0.017433383 0.003570894 -0.003377810 -0.005477747 -0.001267462 0.004799615 -0.001384199 0.003618183 -0.003472859 0.004045067 -0.003436350 0.000339200 -0.004454601 0.003204178 -0.000911733 0.001759100 -0.004278729 0.003041172 0.004959397 0.002044283 -0.003662813 -0.000331183 0.001669341 -0.000321541 0.000111601 -0.001499043 0.000963928 0.000710387 -0.001534393 -0.001008469 0.000534545 0.000918787 -0.000381434 -0.001599057 0.000785240 0.000052813 -0.000213828 0.001470034 0.001552347 0.001961358 -0.001372712 -0.000695662 -0.001695468 0.000584211 -0.000988244 0.001904950 0.000202416 0.000689700 -0.000268118 -0.000534839 -0.000634419 -0.001464402 -0.000386026 -0.000477229 -0.000510043 -0.000700410 -0.000660937 0.000546601 0.000147626 -0.000312861 0.001241558 0.000527821 -0.000745219 0.000976622 0.000953709 -0.000715120 -0.001079232 0.000088049 0.000319035 -0.000439662 -0.000794859 0.000749894 0.018874541 0.005063454 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94314118291 -2044.94314627585 -0.000005092944 -2044.94314628537 -0.000000009518 -2044.94314633520 -0.000000049825 -2044.94314633726 -0.000000002068 -2044.94314633779 -0.000000000529 -2044.94314633826 -0.000000000470 -2044.94314633775 0.000000000516 -2044.94314633805 -0.000000000304 -2044.94314634 9 2.038243445791e+03 -1.019080278117e+04 3.416045937838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT186212.300S Mon Jul 5 13:28:12 2021 8.29801076e-01 7.38964695e-01 7.19370180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9431463 3.075E-9 6.576E-6 -6.722203,5.4723188,1.2498843,-16.9936423,-1.336306,-2.3334984 C01[X(C19H17Cl2N3O3)] -0.5453785 -1.0182673 -0.6463946 0.000001009 -0.000002541 -0.000006005 0.000006501 0.000002222 -0.000004516 0.000008628 -0.000004980 0.000012645 -0.000000129 0.000005102 0.000006848 0.000010369 -0.000025542 0.000000369 0.000006859 -0.000005949 -0.000013149 -0.000004133 0.000012945 -0.000008336 -0.000001247 -0.000013175 0.000011488 0.000000682 -0.000006059 -0.000019166 -0.000006000 -0.000003429 0.000013502 0.000001381 -0.000001942 -0.000000672 0.000011423 0.000002086 -0.000008398 -0.000006482 -0.000000563 -0.000009514 0.000000226 0.000000589 -0.000000079 -0.000000552 0.000006574 0.000018492 0.000004320 0.000002619 0.000004272 0.000001660 -0.000004995 -0.000001743 -0.000003803 0.000000441 -0.000005099 -0.000010173 0.000012007 -0.000002067 -0.000004225 0.000016825 0.000019354 0.000004060 -0.000002597 -0.000005750 -0.000004038 0.000018809 -0.000003374 0.000002488 0.000003560 0.000001338 -0.000000964 -0.000005437 0.000001576 0.000003032 0.000001051 -0.000002419 0.000010804 -0.000000741 -0.000003701 -0.000020000 -0.000003370 0.000010121 -0.000001071 -0.000001356 -0.000004519 0.000002135 -0.000001913 0.000003569 -0.000002429 -0.000000963 -0.000001480 -0.000002448 -0.000001201 -0.000002054 -0.000005149 0.000001009 0.000002664 -0.000000001 0.000000242 0.000001003 0.000001255 -0.000001060 -0.000002186 -0.000001388 -0.000000031 -0.000000326 0.000001346 -0.000000018 -0.000000654 -0.000001473 -0.000000264 -0.000000174 -0.000000475 0.000000191 -0.000000370 -0.000000268 0.000000942 -0.000000166 -0.000000618 -0.000000792 0.000000471 -0.000001328 0.000000737 0.000000015 0.000001650 0.000000527 -0.000001621 -0.000001048 0.000001283 -0.000000324 -0.000000387 -0.000000843 0.000000134 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ23 PAULAPLA Optimization difenoconazole_RR CONF82 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF82 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/difenoconazole_RR/gas/CONF82/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7647 1.7582 1.4216 1.4433 1.4189 1.4278 1.3752 1.3847 1.3594 1.4481 1.3526 1.3221 1.3205 1.3641 1.5474 1.531 1.5235 1.5138 1.0964 1.0885 1.089 1.0896 1.0981 1.4003 1.3995 1.0914 1.0936 1.0925 1.3922 1.3879 1.0819 1.3931 1.0809 1.3922 1.0825 1.0785 1.0793 1.3904 1.3939 1.393 1.0828 1.3912 1.083 1.3913 1.0822 1.393 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.8297 107.8847 120.1619 122.157 109.4952 128.0117 102.4597 102.6556 106.7945 111.3058 109.7332 106.9624 111.2989 110.6601 101.4238 109.2266 108.8745 116.1874 109.8163 110.7579 111.7997 108.4885 108.4268 109.8584 108.7472 109.4861 102.7035 107.9484 110.6907 113.9329 111.1548 110.1326 123.9691 119.0686 116.9566 110.3367 110.1564 110.46 108.2019 108.5904 109.0406 122.067 115.9243 122.007 122.2157 117.9606 119.8212 119.2461 119.9383 120.8155 119.2835 121.4431 119.2734 122.8856 116.7703 120.2754 110.355 122.6008 127.0391 115.0313 121.6785 123.2879 117.7062 121.3873 120.7952 119.7313 119.2168 121.0515 119.6101 119.8704 120.5192 119.3525 120.5368 120.1101 119.4388 120.4938 120.0655 119.5201 119.4112 121.0686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 8.2068 -108.204 128.9605 -26.3348 -149.5165 89.4246 15.2856 134.5507 -104.4635 -31.0917 -151.7648 87.6322 -26.1424 156.8674 128.3835 -55.4222 -174.3873 -0.5494 91.3742 -147.3266 -28.501 -81.247 40.0523 158.8779 0.5167 -178.7148 173.8935 -5.338 0.4253 -179.0534 -0.2363 178.9527 -0.1308 179.3385 46.4657 -74.0377 166.1526 -69.8423 169.6543 49.8446 168.7673 48.264 -71.5458 51.6021 -129.2947 169.5919 -11.3049 -71.6142 107.4889 34.4416 150.907 -83.9564 152.7205 -90.8141 34.3225 -80.6219 35.8435 160.9801 -61.4977 179.1016 58.5796 -175.406 65.1933 -55.3286 58.4082 -60.9925 178.4855 0.6365 -179.8657 -178.484 1.0138 179.558 0.137 -1.2764 179.3025 179.586 -0.3274 0.0592 -179.8542 0.4559 -179.5982 179.8665 -0.1876 -177.8173 -0.929 2.0952 178.9835 177.7532 0.6799 -2.1938 -179.2672 176.381 -3.3909 0.163 -179.6089 -176.6692 3.5015 -0.5918 179.579 0.3374 -179.9473 -179.8951 -0.1797 0.5127 -179.982 -179.6592 -0.1539 179.6351 -0.4143 -0.0816 179.8691 179.9376 -0.0131 0.4303 -179.5204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00171 0.00243 0.00321 0.00506 0.00748 0.00902 0.00956 0.01287 0.01321 0.01685 0.01739 0.01797 0.01819 0.01837 0.02115 0.02150 0.02277 0.02339 0.02471 0.02488 0.02612 0.02719 0.02771 0.02933 0.02949 0.03099 0.03503 0.03674 0.03825 0.04207 0.04259 0.04462 0.04532 0.04748 0.05046 0.05279 0.05784 0.05907 0.07226 0.07242 0.08303 0.09014 0.09493 0.09916 0.10489 0.10815 0.10838 0.10930 0.11254 0.11570 0.11583 0.11596 0.11661 0.11778 0.12171 0.12324 0.12534 0.14925 0.15128 0.15725 0.15935 0.16152 0.17212 0.17630 0.17818 0.18272 0.19365 0.19538 0.19846 0.20754 0.21002 0.21368 0.21929 0.22048 0.23299 0.24367 0.24540 0.24734 0.24963 0.25497 0.25912 0.28113 0.28955 0.29888 0.30275 0.30846 0.30934 0.31750 0.32656 0.33295 0.33478 0.33650 0.34019 0.34307 0.34411 0.34465 0.34894 0.35174 0.35858 0.35943 0.36112 0.36204 0.36241 0.36284 0.36564 0.36736 0.36988 0.37147 0.38034 0.38858 0.40914 0.41207 0.41239 0.43042 0.44828 0.45733 0.45982 0.46429 0.46763 0.48646 0.50860 0.51002 0.52123 0.52327 0.60036 Angle between quadratic step and forces= 71.64 degrees. 1 2 3 0.00727630 0.00004158 0.00000000 0.00001339 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33476 3.32252 2.68647 2.72751 2.68126 2.69817 2.59880 2.61662 2.56880 2.73659 2.55606 2.49841 2.49532 2.57775 2.92411 2.89323 2.87891 2.86067 2.07185 2.05692 2.05784 2.05911 2.07517 2.64626 2.64458 2.06251 2.06668 2.06461 2.63079 2.62275 2.04451 2.63259 2.04264 2.63095 2.04567 2.03812 2.03956 2.62747 2.63402 2.63245 2.04613 2.62898 2.04652 2.62924 2.04511 2.63247 2.04522 1.89944 1.88294 2.09722 2.13204 1.91105 2.23422 1.78826 1.79168 1.86391 1.94265 1.91521 1.86685 1.94253 1.93138 1.77018 1.90636 1.90022 2.02785 1.91666 1.93309 1.95127 1.89348 1.89241 1.91739 1.89800 1.91089 1.79251 1.88406 1.93192 1.98850 1.94002 1.92218 2.16367 2.07814 2.04128 1.92574 1.92259 1.92789 1.88848 1.89526 1.90312 2.13047 2.02326 2.12942 2.13307 2.05880 2.09127 2.08124 2.09332 2.10863 2.08189 2.11958 2.08171 2.14476 2.03803 2.09920 1.92606 2.13979 2.21725 2.00768 2.12369 2.15178 2.05436 2.11861 2.10827 2.08970 2.08073 2.11275 2.08759 2.09213 2.10346 2.08309 2.10376 2.09632 2.08460 2.10301 2.09554 2.08602 2.08412 2.11305 0.14324 -1.88852 2.25079 -0.45963 -2.60956 1.56075 0.26678 2.34835 -1.82323 -0.54265 -2.64880 1.52947 -0.45627 2.73785 2.24071 -0.96730 -3.04363 -0.00959 1.59478 -2.57133 -0.49744 -1.41803 0.69904 2.77294 0.00902 -3.11916 3.03501 -0.09317 0.00742 -3.12507 -0.00412 3.12331 -0.00228 3.13005 0.81098 -1.29220 2.89991 -1.21898 2.96103 0.86995 2.94555 0.84237 -1.24871 0.90063 -2.25662 2.95994 -0.19731 -1.24990 1.87604 0.60112 2.63382 -1.46532 2.66548 -1.58501 0.59904 -1.40712 0.62559 2.80963 -1.07334 3.12591 1.02241 -3.06141 1.13784 -0.96567 1.01941 -1.06452 3.11516 0.01111 -3.13925 -3.11513 0.01769 3.13388 0.00239 -0.02228 3.12942 3.13437 -0.00571 0.00103 -3.13905 0.00796 -3.13458 3.13926 -0.00327 -3.10350 -0.01621 0.03657 3.12385 3.10238 0.01187 -0.03829 -3.12880 3.07843 -0.05918 0.00284 -3.13477 -3.08346 0.06111 -0.01033 3.13424 0.00589 -3.14067 -3.13976 -0.00314 0.00895 -3.14128 -3.13564 -0.00269 3.13522 -0.00723 -0.00142 3.13931 3.14050 -0.00023 0.00751 -3.13322 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -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 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7.979967 5.727079 6.838529 5.591894 11.845732 13.453028 3.392223 2.154926 3.877082 1.082223 3.401988 2.148895 12.045425 9.403924 10.128981 12.147130 10.668993 11.594063 12.435088 10.724031 8.941407 5.001955 7.035961 11.286798 14.482027 2.501404 4.960004 0.000000 6.460616 2.861216 8.156330 9.125573 4.569965 10.391083 11.525945 11.860776 8.286996 9.090098 9.241797 9.215784 7.001889 8.822147 6.011355 7.053418 4.964356 6.199193 5.075937 10.636733 12.305484 3.392744 3.875400 2.152872 3.401458 1.082282 2.150014 10.072913 8.819423 9.687390 10.240767 8.535985 8.906785 9.676294 7.898240 7.985458 4.376464 6.586791 10.001096 13.316694 4.958003 2.490361 4.290231 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307752 0.0635225 0.0620946 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= 712 RedAO= T EigKep= 1.55D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.04D-07 NBFU= 709 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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94314633789 -2044.94314634 1 2.038243446342e+03 -1.019080278398e+04 3.416045940100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.58% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.40D+02 8.92D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 8.56D+01 1.20D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 7.20D-01 5.05D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.42D-03 3.52D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.06D-05 2.25D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.04D-08 9.22D-06. 63 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.69D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.66D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 854 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.235 -15.474 246.749 -11.645 -7.635 209.054 480.663 -30.794 430.512 -25.798 -17.592 330.251 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT133580S Mon Jul 5 17:12:09 2021 8.29801309e-01 7.38964996e-01 7.19369544e-01 3.82235172e+02 -1.54735049e+01 2.46748825e+02 -1.16446886e+01 -7.63491330e+00 2.09054382e+02 -1.2684 -0.0007 0.0005 0.0014 1.2273 3.8214 8.1828 19.9594 24.5945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF82/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF82 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 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 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7.644448 9.318725 8.178824 9.119266 6.140319 9.679000 5.237715 5.870546 3.852877 4.691211 3.486614 10.166402 11.637671 1.390400 0.000000 5.336013 4.021176 6.918375 7.510073 2.422914 8.923680 9.980730 10.635349 6.739945 7.920179 7.647102 7.820545 5.310468 7.970562 4.437399 5.160998 3.206126 4.162230 3.012077 9.387031 10.902212 1.393865 2.420847 0.000000 6.856525 2.727223 9.060315 9.597957 3.654005 10.594156 11.697926 12.382659 8.705537 10.240790 9.253319 10.167302 7.233694 10.458242 6.198882 7.088688 4.842429 5.955334 4.690964 11.074179 12.669098 2.407251 1.393030 2.794897 0.000000 6.126771 2.727155 7.959646 8.766016 3.683499 10.009976 11.132396 11.613518 7.916126 8.979497 8.779670 9.014613 6.537478 8.893037 5.531584 6.508531 4.338509 5.544845 4.345558 10.354900 11.989410 2.407184 2.793163 1.391199 2.424219 0.000000 6.833319 1.758201 8.961601 9.721330 4.147448 10.784315 11.929569 12.440957 8.813075 10.076158 9.511502 10.108255 7.392283 10.092309 6.311757 7.348610 5.029544 6.298154 5.022751 11.148873 12.819459 2.764595 2.403424 2.404379 1.391332 1.393045 0.000000 4.969091 12.404429 2.075832 2.723221 8.291263 2.799134 3.074225 3.044222 2.819933 1.096375 3.358716 2.157641 4.215545 2.161040 5.038235 5.077184 6.360577 6.387415 6.933904 2.780212 3.155130 9.029811 10.181384 8.894806 11.116773 9.944243 10.996899 0.000000 2.730180 10.435298 2.824743 3.325252 6.200552 2.069202 3.274807 3.961665 2.173342 3.994740 1.088475 4.355163 2.680681 5.195698 2.903321 3.815392 4.116022 4.810434 4.929883 2.722957 4.131035 6.930017 7.688634 7.292585 8.688271 8.332157 8.967022 4.064767 0.000000 4.223959 11.393127 3.361031 2.538178 6.418239 2.068786 2.575181 4.238005 2.159467 4.095528 1.088960 3.874164 2.849906 5.536870 3.717444 3.430011 4.803881 4.582218 5.162587 3.339076 3.811289 7.425352 8.233102 7.931965 9.401798 9.132906 9.795187 4.104580 1.778031 0.000000 6.144276 12.691572 3.244146 2.045683 7.901588 4.073906 3.884830 4.962019 3.193942 2.203415 4.125388 1.089635 4.247749 3.132280 5.480171 4.416974 6.564044 5.690685 6.643808 4.717223 4.444163 8.867664 10.100544 8.831246 11.181830 10.044255 11.144259 2.419228 5.096879 4.364193 0.000000 5.266881 11.060148 2.758633 2.086268 6.474526 4.651046 4.932597 5.872728 2.798837 2.175848 4.213874 1.098134 3.276597 2.700556 4.375860 3.337910 5.268151 4.427656 5.278584 5.267254 5.635576 7.345884 8.644267 7.186630 9.663853 8.379794 9.534737 3.059535 4.965762 4.565537 1.793573 0.000000 4.804050 11.380331 2.680098 4.400955 8.324079 4.737524 5.406192 4.748695 4.052594 2.152030 4.960245 3.505257 4.887705 1.091433 5.203728 5.858156 6.335258 6.884139 7.084837 4.303739 5.359364 8.727838 9.931871 8.223461 10.617011 9.030678 10.196093 2.491032 5.268240 5.905775 4.070307 3.725740 0.000000 6.045298 12.305333 3.362593 4.177517 8.755199 5.242854 5.536214 5.325819 4.409929 2.151417 5.489686 2.883403 5.319000 1.093638 5.995653 5.949021 7.078098 7.032465 7.531122 5.110535 5.547789 9.328181 10.621954 8.858031 11.415226 9.788032 11.025470 2.505826 6.086112 6.231039 3.072674 2.994518 1.770020 0.000000 4.806049 10.533719 2.659374 3.858112 7.190661 5.251527 5.884466 5.870711 3.727520 2.154415 5.054560 2.814127 4.181236 1.092545 4.630898 4.827169 5.555434 5.716481 6.030307 5.250453 6.184454 7.653540 8.955343 7.110125 9.693456 8.012600 9.261036 3.068373 5.459320 5.833121 3.530329 2.509387 1.773467 1.780255 0.000000 4.904572 10.039447 3.789070 2.309021 4.497114 4.763579 5.140930 6.749036 2.678049 4.218051 3.632929 3.171447 2.132789 5.225914 3.363912 1.081910 3.855382 2.142488 3.381016 5.851236 6.315082 5.707689 6.806639 6.101711 8.057569 7.467506 8.332073 4.915733 4.211811 3.386901 3.801718 2.970252 6.014384 5.812777 4.950081 0.000000 2.780251 5.797984 5.015904 5.840678 2.703308 6.519084 7.689063 8.238451 4.733989 6.311405 5.255420 6.452604 3.414864 6.711756 2.146735 3.854317 1.080920 3.399300 2.156837 6.934638 8.576153 2.625451 3.382182 2.857735 4.154652 3.731936 4.287701 7.088857 4.681259 5.615757 7.510076 6.196500 6.820313 7.744073 6.162471 4.936169 0.000000 5.619616 8.349854 5.631823 4.729325 2.557091 6.891257 7.455202 8.955410 4.686693 6.305528 5.554259 5.423834 3.424111 7.012138 3.857714 2.160005 3.390575 1.082524 2.141048 7.901025 8.651405 3.883414 4.891978 4.526362 6.190363 5.904088 6.604310 7.150574 5.752939 5.295430 6.134875 4.906761 7.720844 7.684975 6.429907 2.490676 4.287147 0.000000 3.706056 11.805664 2.953798 4.383007 8.344849 2.136528 3.239608 2.150016 3.461899 3.614751 2.836621 4.724969 4.544653 4.447411 4.683258 5.841774 6.017309 6.965325 7.035127 1.078527 3.154702 8.872001 9.720427 8.896131 10.527341 9.762435 10.534838 3.185696 2.675904 3.808628 5.286382 5.524795 4.060768 5.205679 5.105231 6.115460 6.404972 7.946357 0.000000 7.334242 15.324208 5.244950 4.923504 10.790043 3.131337 2.100363 2.154454 5.195081 4.835594 4.475407 5.169150 6.677529 5.966496 7.552078 7.419084 8.897159 8.780448 9.441381 3.137186 1.079289 11.698261 12.637634 11.896962 13.694774 13.006962 13.854015 3.841106 5.168712 4.666664 4.854442 6.265914 6.071391 6.051229 6.908688 7.049881 9.618671 9.449101 4.167472 0.000000 6.478944 4.887759 8.459501 8.564790 2.578827 9.591511 10.567556 11.567996 7.789970 9.647016 8.175213 9.364357 6.300127 10.157043 5.496411 5.943807 4.165918 4.753396 3.685902 10.281594 11.660879 2.138991 1.082765 3.394088 2.160770 3.875736 3.393594 10.454819 7.684935 8.099753 10.305494 8.959791 10.445714 11.099534 9.500086 6.822879 3.817800 4.864106 9.902935 12.639320 0.000000 5.049021 4.880764 6.226844 6.831552 2.666255 8.433846 9.449544 10.083824 6.148168 7.110816 7.217051 6.995169 4.794965 7.068472 4.073999 4.647245 3.056706 3.795440 2.863708 8.882737 10.336388 2.149251 3.398234 1.082970 3.877803 2.153711 3.391276 8.127033 6.977283 7.559165 7.992110 6.293358 7.373884 7.910077 6.159193 5.530728 2.971866 4.203249 8.429298 11.305569 4.280045 0.000000 7.644951 2.862813 9.980790 10.500485 4.527080 11.366172 12.474266 13.161851 9.583180 11.201332 10.022687 11.135979 8.120914 11.461883 7.067105 7.979967 5.727079 6.838529 5.591894 11.845732 13.453028 3.392223 2.154926 3.877082 1.082223 3.401988 2.148895 12.045425 9.403924 10.128981 12.147130 10.668993 11.594063 12.435088 10.724031 8.941407 5.001955 7.035961 11.286798 14.482027 2.501404 4.960004 0.000000 6.460616 2.861216 8.156330 9.125573 4.569965 10.391083 11.525945 11.860776 8.286996 9.090098 9.241797 9.215784 7.001889 8.822147 6.011355 7.053418 4.964356 6.199193 5.075937 10.636733 12.305484 3.392744 3.875400 2.152872 3.401458 1.082282 2.150014 10.072913 8.819423 9.687390 10.240767 8.535985 8.906785 9.676294 7.898240 7.985458 4.376464 6.586791 10.001096 13.316694 4.958003 2.490361 4.290231 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307752 0.0635225 0.0620946 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= 712 RedAO= T EigKep= 1.55D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.04D-07 NBFU= 709 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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94314633802 -2044.94314633823 -0.000000000210 -2044.94314634 2 2.038243445947e+03 -1.019080278730e+04 3.416045943813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT1662S Mon Jul 5 17:14:51 2021 GINC-DEPAZ23 PAULAPLA 05-Jul-2021 0 Wavefunction difenoconazole_RR CONF82 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9431463 RMSD=3.411e-09 Dipole=-0.5453786,-1.0182672,-0.6463948 Quadrupole=-6.7222062,5.4723209,1.2498852,-16.9936443,-1.336311,-2.3335004 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0944159382 1.0076510063 1.709268013 0 -7.3772183001 -2.1675236757 1.2624792679 0 2.7890594752 -0.0913078922 0.8412880863 0 3.4084272274 0.1042864091 -1.3445552265 0 -2.8139067515 -0.63713227 -2.1592836243 0 3.9557422083 2.4195850378 0.3809571797 0 5.094924125 2.6180458753 -0.3336868379 0 5.5336469239 2.645133239 1.889286232 0 2.4821661226 0.5731840529 -0.3774244259 0 4.0223284078 -0.822572954 0.6754181 0 2.6935354921 2.1010278721 -0.2534426433 0 4.0232732542 -1.0757921699 -0.8268439302 0 1.0413943314 0.2588199247 -0.7890208264 0 3.9964134698 -2.0508225911 1.5599116039 0 -0.0646839266 0.4107914584 0.0562283495 0 0.7887662428 -0.1920021245 -2.0895594876 0 -1.3585000516 0.1096767763 -0.3602521105 0 -0.4901068851 -0.5044909863 -2.5289904537 0 -1.5647669688 -0.358610534 -1.6559796157 0 4.2437398808 2.4332873064 1.702479432 0 6.0065943436 2.752507052 0.6143252884 0 -3.8464712219 -0.9852005717 -1.3049260974 0 -5.0424292211 -0.2850238541 -1.4173901272 0 -3.7251940443 -2.0524586027 -0.4166072117 0 -6.1332399848 -0.650134142 -0.6316674936 0 -4.8099765468 -2.4138166141 0.3759212283 0 -6.0062185554 -1.7091647381 0.2617106016 0 4.8609618533 -0.1688888175 0.9426811302 0 1.8904474323 2.5387198885 0.3366863438 0 2.690162094 2.5369297285 -1.2513460881 0 5.0194859912 -1.1536429495 -1.2613591424 0 3.4302872443 -1.9649274566 -1.0792404831 0 3.9158486375 -1.7610788594 2.6090941513 0 4.9183961996 -2.6254018426 1.4340135833 0 3.1436669924 -2.6854004675 1.3073455538 0 1.6304515629 -0.3042045178 -2.7600109021 0 -2.1884990178 0.2417466761 0.3194888051 0 -0.6704569937 -0.858376217 -3.5360147813 0 3.4946511061 2.2751109101 2.4621284815 0 7.0432276094 2.9417961793 0.381032884 0 -5.1102383774 0.5357649153 -2.1203035446 0 -2.7887084451 -2.5917591467 -0.346078661 0 -7.0705318092 -0.1147129574 -0.709222583 0 -4.7315258744 -3.2399425493 1.070684754 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF82/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF82 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 739 A 712 A 712 1142 739 105 105 2691.6222788673 44 44 44 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 -0.0520276670 0.000000 8.130601 0.000000 3.036808 10.384666 0.000000 4.596148 11.326425 2.280304 0.000000 5.111687 5.905453 6.379231 6.319092 0.000000 4.320626 12.257840 2.806713 2.938972 7.850127 0.000000 5.636676 13.453764 3.746755 3.191412 8.745204 1.359352 0.000000 5.683220 13.792933 4.014869 4.629276 9.841028 2.194473 2.266014 0.000000 3.200687 10.363794 1.421616 1.418861 5.717366 2.481082 3.318114 4.329259 0.000000 4.455004 11.493616 1.443334 2.305696 7.402975 3.256183 3.742541 3.972725 2.329960 0.000000 3.435568 11.042583 2.452325 2.385073 6.439074 1.448139 2.457725 3.599107 1.547370 3.343040 0.000000 5.119426 11.641665 2.296771 1.427812 6.979602 3.698784 3.877638 4.848080 2.301328 1.523454 3.491300 0.000000 2.774701 8.998268 2.415539 2.436256 4.188520 3.811978 4.712152 5.748752 1.531032 3.492844 2.531826 3.267143 0.000000 4.960056 11.378119 2.411187 3.664171 7.887420 4.623433 5.156624 4.952128 3.596057 1.513802 4.714192 2.578373 4.425389 0.000000 1.764680 7.847032 3.002045 3.757478 3.683051 4.506054 5.625439 6.300293 2.588604 4.313728 3.249703 4.438597 1.400339 4.981277 0.000000 4.043808 9.045560 3.549814 2.739606 3.630738 4.790989 5.433457 6.811347 2.526761 4.301005 3.501065 3.582956 1.399451 5.202197 2.386659 0.000000 2.683326 6.636555 4.322770 4.867492 2.431552 5.841767 6.923822 7.680537 3.868572 5.558329 4.516180 5.530509 2.442454 6.085219 1.392152 2.773494 0.000000 4.537739 8.035747 4.720427 4.119717 2.356761 6.064948 6.764774 8.107214 3.824268 5.543598 4.701322 4.857395 2.440417 6.264114 2.775263 1.387900 2.415520 0.000000 3.993050 6.750864 5.026291 5.004390 1.375223 6.507189 7.413530 8.484036 4.345183 6.071763 5.113714 5.694560 2.815122 6.643212 2.402891 2.398931 1.393108 1.392237 0.000000 4.387411 12.506308 3.038310 3.925100 8.611101 1.352609 2.214638 1.320468 3.299868 3.421185 2.517769 4.331249 4.603357 4.493188 5.036184 5.762686 6.406178 6.996083 7.267234 0.000000 6.260773 14.274216 4.300154 4.195326 9.848035 2.090764 1.322100 1.364087 4.260823 4.089284 3.486231 4.546032 5.730713 5.292158 6.531120 6.573192 7.885364 7.918055 8.494636 2.096100 0.000000 5.346720 4.522790 7.031042 7.336355 1.384654 8.678093 9.688924 10.553148 6.583348 8.115801 7.307675 7.884773 5.070007 8.417463 4.254815 4.767624 2.877701 3.604802 2.392076 9.283429 10.711530 0.000000 6.150949 4.022033 8.152998 8.460133 2.375016 9.566402 10.600385 11.461820 7.644448 9.318725 8.178824 9.119266 6.140319 9.679000 5.237715 5.870546 3.852877 4.691211 3.486614 10.166402 11.637671 1.390400 0.000000 5.336013 4.021176 6.918375 7.510073 2.422914 8.923680 9.980730 10.635349 6.739945 7.920179 7.647102 7.820545 5.310468 7.970562 4.437399 5.160998 3.206126 4.162230 3.012077 9.387031 10.902212 1.393865 2.420847 0.000000 6.856525 2.727223 9.060315 9.597957 3.654005 10.594156 11.697926 12.382659 8.705537 10.240790 9.253319 10.167302 7.233694 10.458242 6.198882 7.088688 4.842429 5.955334 4.690964 11.074179 12.669098 2.407251 1.393030 2.794897 0.000000 6.126771 2.727155 7.959646 8.766016 3.683499 10.009976 11.132396 11.613518 7.916126 8.979497 8.779670 9.014613 6.537478 8.893037 5.531584 6.508531 4.338509 5.544845 4.345558 10.354900 11.989410 2.407184 2.793163 1.391199 2.424219 0.000000 6.833319 1.758201 8.961601 9.721330 4.147448 10.784315 11.929569 12.440957 8.813075 10.076158 9.511502 10.108255 7.392283 10.092309 6.311757 7.348610 5.029544 6.298154 5.022751 11.148873 12.819459 2.764595 2.403424 2.404379 1.391332 1.393045 0.000000 4.969091 12.404429 2.075832 2.723221 8.291263 2.799134 3.074225 3.044222 2.819933 1.096375 3.358716 2.157641 4.215545 2.161040 5.038235 5.077184 6.360577 6.387415 6.933904 2.780212 3.155130 9.029811 10.181384 8.894806 11.116773 9.944243 10.996899 0.000000 2.730180 10.435298 2.824743 3.325252 6.200552 2.069202 3.274807 3.961665 2.173342 3.994740 1.088475 4.355163 2.680681 5.195698 2.903321 3.815392 4.116022 4.810434 4.929883 2.722957 4.131035 6.930017 7.688634 7.292585 8.688271 8.332157 8.967022 4.064767 0.000000 4.223959 11.393127 3.361031 2.538178 6.418239 2.068786 2.575181 4.238005 2.159467 4.095528 1.088960 3.874164 2.849906 5.536870 3.717444 3.430011 4.803881 4.582218 5.162587 3.339076 3.811289 7.425352 8.233102 7.931965 9.401798 9.132906 9.795187 4.104580 1.778031 0.000000 6.144276 12.691572 3.244146 2.045683 7.901588 4.073906 3.884830 4.962019 3.193942 2.203415 4.125388 1.089635 4.247749 3.132280 5.480171 4.416974 6.564044 5.690685 6.643808 4.717223 4.444163 8.867664 10.100544 8.831246 11.181830 10.044255 11.144259 2.419228 5.096879 4.364193 0.000000 5.266881 11.060148 2.758633 2.086268 6.474526 4.651046 4.932597 5.872728 2.798837 2.175848 4.213874 1.098134 3.276597 2.700556 4.375860 3.337910 5.268151 4.427656 5.278584 5.267254 5.635576 7.345884 8.644267 7.186630 9.663853 8.379794 9.534737 3.059535 4.965762 4.565537 1.793573 0.000000 4.804050 11.380331 2.680098 4.400955 8.324079 4.737524 5.406192 4.748695 4.052594 2.152030 4.960245 3.505257 4.887705 1.091433 5.203728 5.858156 6.335258 6.884139 7.084837 4.303739 5.359364 8.727838 9.931871 8.223461 10.617011 9.030678 10.196093 2.491032 5.268240 5.905775 4.070307 3.725740 0.000000 6.045298 12.305333 3.362593 4.177517 8.755199 5.242854 5.536214 5.325819 4.409929 2.151417 5.489686 2.883403 5.319000 1.093638 5.995653 5.949021 7.078098 7.032465 7.531122 5.110535 5.547789 9.328181 10.621954 8.858031 11.415226 9.788032 11.025470 2.505826 6.086112 6.231039 3.072674 2.994518 1.770020 0.000000 4.806049 10.533719 2.659374 3.858112 7.190661 5.251527 5.884466 5.870711 3.727520 2.154415 5.054560 2.814127 4.181236 1.092545 4.630898 4.827169 5.555434 5.716481 6.030307 5.250453 6.184454 7.653540 8.955343 7.110125 9.693456 8.012600 9.261036 3.068373 5.459320 5.833121 3.530329 2.509387 1.773467 1.780255 0.000000 4.904572 10.039447 3.789070 2.309021 4.497114 4.763579 5.140930 6.749036 2.678049 4.218051 3.632929 3.171447 2.132789 5.225914 3.363912 1.081910 3.855382 2.142488 3.381016 5.851236 6.315082 5.707689 6.806639 6.101711 8.057569 7.467506 8.332073 4.915733 4.211811 3.386901 3.801718 2.970252 6.014384 5.812777 4.950081 0.000000 2.780251 5.797984 5.015904 5.840678 2.703308 6.519084 7.689063 8.238451 4.733989 6.311405 5.255420 6.452604 3.414864 6.711756 2.146735 3.854317 1.080920 3.399300 2.156837 6.934638 8.576153 2.625451 3.382182 2.857735 4.154652 3.731936 4.287701 7.088857 4.681259 5.615757 7.510076 6.196500 6.820313 7.744073 6.162471 4.936169 0.000000 5.619616 8.349854 5.631823 4.729325 2.557091 6.891257 7.455202 8.955410 4.686693 6.305528 5.554259 5.423834 3.424111 7.012138 3.857714 2.160005 3.390575 1.082524 2.141048 7.901025 8.651405 3.883414 4.891978 4.526362 6.190363 5.904088 6.604310 7.150574 5.752939 5.295430 6.134875 4.906761 7.720844 7.684975 6.429907 2.490676 4.287147 0.000000 3.706056 11.805664 2.953798 4.383007 8.344849 2.136528 3.239608 2.150016 3.461899 3.614751 2.836621 4.724969 4.544653 4.447411 4.683258 5.841774 6.017309 6.965325 7.035127 1.078527 3.154702 8.872001 9.720427 8.896131 10.527341 9.762435 10.534838 3.185696 2.675904 3.808628 5.286382 5.524795 4.060768 5.205679 5.105231 6.115460 6.404972 7.946357 0.000000 7.334242 15.324208 5.244950 4.923504 10.790043 3.131337 2.100363 2.154454 5.195081 4.835594 4.475407 5.169150 6.677529 5.966496 7.552078 7.419084 8.897159 8.780448 9.441381 3.137186 1.079289 11.698261 12.637634 11.896962 13.694774 13.006962 13.854015 3.841106 5.168712 4.666664 4.854442 6.265914 6.071391 6.051229 6.908688 7.049881 9.618671 9.449101 4.167472 0.000000 6.478944 4.887759 8.459501 8.564790 2.578827 9.591511 10.567556 11.567996 7.789970 9.647016 8.175213 9.364357 6.300127 10.157043 5.496411 5.943807 4.165918 4.753396 3.685902 10.281594 11.660879 2.138991 1.082765 3.394088 2.160770 3.875736 3.393594 10.454819 7.684935 8.099753 10.305494 8.959791 10.445714 11.099534 9.500086 6.822879 3.817800 4.864106 9.902935 12.639320 0.000000 5.049021 4.880764 6.226844 6.831552 2.666255 8.433846 9.449544 10.083824 6.148168 7.110816 7.217051 6.995169 4.794965 7.068472 4.073999 4.647245 3.056706 3.795440 2.863708 8.882737 10.336388 2.149251 3.398234 1.082970 3.877803 2.153711 3.391276 8.127033 6.977283 7.559165 7.992110 6.293358 7.373884 7.910077 6.159193 5.530728 2.971866 4.203249 8.429298 11.305569 4.280045 0.000000 7.644951 2.862813 9.980790 10.500485 4.527080 11.366172 12.474266 13.161851 9.583180 11.201332 10.022687 11.135979 8.120914 11.461883 7.067105 7.979967 5.727079 6.838529 5.591894 11.845732 13.453028 3.392223 2.154926 3.877082 1.082223 3.401988 2.148895 12.045425 9.403924 10.128981 12.147130 10.668993 11.594063 12.435088 10.724031 8.941407 5.001955 7.035961 11.286798 14.482027 2.501404 4.960004 0.000000 6.460616 2.861216 8.156330 9.125573 4.569965 10.391083 11.525945 11.860776 8.286996 9.090098 9.241797 9.215784 7.001889 8.822147 6.011355 7.053418 4.964356 6.199193 5.075937 10.636733 12.305484 3.392744 3.875400 2.152872 3.401458 1.082282 2.150014 10.072913 8.819423 9.687390 10.240767 8.535985 8.906785 9.676294 7.898240 7.985458 4.376464 6.586791 10.001096 13.316694 4.958003 2.490361 4.290231 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307752 0.0635225 0.0620946 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= 712 RedAO= T EigKep= 1.55D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.04D-07 NBFU= 709 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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94314633802 -2044.94314634 1 2.038243446090e+03 -1.019080278247e+04 3.416045938842e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.5908 270.07 0.0132 0.000 102 107 0.11202 105 106 0.66738 -2044.77443795 2 Singlet-A 4.9052 252.76 0.2375 0.000 99 107 -0.11957 102 106 -0.13873 104 106 0.11343 105 107 0.57002 105 108 0.30718 3 Singlet-A 4.9786 249.03 0.1455 0.000 99 107 -0.14658 102 107 -0.11522 104 106 0.18818 104 107 -0.11831 104 109 -0.11017 105 107 -0.37827 105 108 0.47394 4 Singlet-A 5.2009 238.39 0.0018 0.000 102 106 -0.13329 103 106 -0.10871 104 106 0.56943 105 108 -0.30308 105 109 -0.17772 5 Singlet-A 5.3410 232.14 0.0117 0.000 102 106 -0.11910 102 107 -0.15245 104 106 0.12353 104 107 0.26737 105 109 0.58356 6 Singlet-A 5.4453 227.69 0.0109 0.000 99 107 -0.10286 102 106 0.11901 102 107 0.20562 102 108 -0.20499 103 107 -0.10006 104 107 0.36295 104 108 0.38384 104 109 0.10824 105 106 -0.15896 105 108 0.14907 7 Singlet-A 5.4941 225.67 0.0025 0.000 100 106 -0.12826 101 106 0.12205 102 106 0.29000 103 106 0.50879 103 108 -0.16170 104 106 0.18896 104 108 -0.14890 8 Singlet-A 5.5590 223.03 0.1631 0.000 102 106 0.49377 102 107 -0.17852 102 108 0.16675 103 106 -0.33961 104 106 0.12619 104 109 0.10799 9 Singlet-A 5.6195 220.63 0.0153 0.000 101 107 0.11288 102 106 -0.14800 103 107 0.32268 103 109 0.17686 104 107 0.40393 104 108 -0.28340 105 109 -0.15650 10 Singlet-A 5.6872 218.00 0.0034 0.000 103 107 -0.15835 104 109 -0.11749 105 110 0.31808 105 111 0.53684 105 113 0.11155 PT57312.500S Mon Jul 5 18:45:43 2021 GINC-DEPAZ23 PAULAPLA 05-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF82 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9431463 RMSD=5.764e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0944159382 1.0076510063 1.709268013 0 -7.3772183001 -2.1675236757 1.2624792679 0 2.7890594752 -0.0913078922 0.8412880863 0 3.4084272274 0.1042864091 -1.3445552265 0 -2.8139067515 -0.63713227 -2.1592836243 0 3.9557422083 2.4195850378 0.3809571797 0 5.094924125 2.6180458753 -0.3336868379 0 5.5336469239 2.645133239 1.889286232 0 2.4821661226 0.5731840529 -0.3774244259 0 4.0223284078 -0.822572954 0.6754181 0 2.6935354921 2.1010278721 -0.2534426433 0 4.0232732542 -1.0757921699 -0.8268439302 0 1.0413943314 0.2588199247 -0.7890208264 0 3.9964134698 -2.0508225911 1.5599116039 0 -0.0646839266 0.4107914584 0.0562283495 0 0.7887662428 -0.1920021245 -2.0895594876 0 -1.3585000516 0.1096767763 -0.3602521105 0 -0.4901068851 -0.5044909863 -2.5289904537 0 -1.5647669688 -0.358610534 -1.6559796157 0 4.2437398808 2.4332873064 1.702479432 0 6.0065943436 2.752507052 0.6143252884 0 -3.8464712219 -0.9852005717 -1.3049260974 0 -5.0424292211 -0.2850238541 -1.4173901272 0 -3.7251940443 -2.0524586027 -0.4166072117 0 -6.1332399848 -0.650134142 -0.6316674936 0 -4.8099765468 -2.4138166141 0.3759212283 0 -6.0062185554 -1.7091647381 0.2617106016 0 4.8609618533 -0.1688888175 0.9426811302 0 1.8904474323 2.5387198885 0.3366863438 0 2.690162094 2.5369297285 -1.2513460881 0 5.0194859912 -1.1536429495 -1.2613591424 0 3.4302872443 -1.9649274566 -1.0792404831 0 3.9158486375 -1.7610788594 2.6090941513 0 4.9183961996 -2.6254018426 1.4340135833 0 3.1436669924 -2.6854004675 1.3073455538 0 1.6304515629 -0.3042045178 -2.7600109021 0 -2.1884990178 0.2417466761 0.3194888051 0 -0.6704569937 -0.858376217 -3.5360147813 0 3.4946511061 2.2751109101 2.4621284815 0 7.0432276094 2.9417961793 0.381032884 0 -5.1102383774 0.5357649153 -2.1203035446 0 -2.7887084451 -2.5917591467 -0.346078661 0 -7.0705318092 -0.1147129574 -0.709222583 0 -4.7315258744 -3.2399425493 1.070684754 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF82/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF82 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1384 A 1222 A 1222 1787 1384 105 105 2691.6222788673 44 44 44 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 -0.0520276670 0.000000 8.130601 0.000000 3.036808 10.384666 0.000000 4.596148 11.326425 2.280304 0.000000 5.111687 5.905453 6.379231 6.319092 0.000000 4.320626 12.257840 2.806713 2.938972 7.850127 0.000000 5.636676 13.453764 3.746755 3.191412 8.745204 1.359352 0.000000 5.683220 13.792933 4.014869 4.629276 9.841028 2.194473 2.266014 0.000000 3.200687 10.363794 1.421616 1.418861 5.717366 2.481082 3.318114 4.329259 0.000000 4.455004 11.493616 1.443334 2.305696 7.402975 3.256183 3.742541 3.972725 2.329960 0.000000 3.435568 11.042583 2.452325 2.385073 6.439074 1.448139 2.457725 3.599107 1.547370 3.343040 0.000000 5.119426 11.641665 2.296771 1.427812 6.979602 3.698784 3.877638 4.848080 2.301328 1.523454 3.491300 0.000000 2.774701 8.998268 2.415539 2.436256 4.188520 3.811978 4.712152 5.748752 1.531032 3.492844 2.531826 3.267143 0.000000 4.960056 11.378119 2.411187 3.664171 7.887420 4.623433 5.156624 4.952128 3.596057 1.513802 4.714192 2.578373 4.425389 0.000000 1.764680 7.847032 3.002045 3.757478 3.683051 4.506054 5.625439 6.300293 2.588604 4.313728 3.249703 4.438597 1.400339 4.981277 0.000000 4.043808 9.045560 3.549814 2.739606 3.630738 4.790989 5.433457 6.811347 2.526761 4.301005 3.501065 3.582956 1.399451 5.202197 2.386659 0.000000 2.683326 6.636555 4.322770 4.867492 2.431552 5.841767 6.923822 7.680537 3.868572 5.558329 4.516180 5.530509 2.442454 6.085219 1.392152 2.773494 0.000000 4.537739 8.035747 4.720427 4.119717 2.356761 6.064948 6.764774 8.107214 3.824268 5.543598 4.701322 4.857395 2.440417 6.264114 2.775263 1.387900 2.415520 0.000000 3.993050 6.750864 5.026291 5.004390 1.375223 6.507189 7.413530 8.484036 4.345183 6.071763 5.113714 5.694560 2.815122 6.643212 2.402891 2.398931 1.393108 1.392237 0.000000 4.387411 12.506308 3.038310 3.925100 8.611101 1.352609 2.214638 1.320468 3.299868 3.421185 2.517769 4.331249 4.603357 4.493188 5.036184 5.762686 6.406178 6.996083 7.267234 0.000000 6.260773 14.274216 4.300154 4.195326 9.848035 2.090764 1.322100 1.364087 4.260823 4.089284 3.486231 4.546032 5.730713 5.292158 6.531120 6.573192 7.885364 7.918055 8.494636 2.096100 0.000000 5.346720 4.522790 7.031042 7.336355 1.384654 8.678093 9.688924 10.553148 6.583348 8.115801 7.307675 7.884773 5.070007 8.417463 4.254815 4.767624 2.877701 3.604802 2.392076 9.283429 10.711530 0.000000 6.150949 4.022033 8.152998 8.460133 2.375016 9.566402 10.600385 11.461820 7.644448 9.318725 8.178824 9.119266 6.140319 9.679000 5.237715 5.870546 3.852877 4.691211 3.486614 10.166402 11.637671 1.390400 0.000000 5.336013 4.021176 6.918375 7.510073 2.422914 8.923680 9.980730 10.635349 6.739945 7.920179 7.647102 7.820545 5.310468 7.970562 4.437399 5.160998 3.206126 4.162230 3.012077 9.387031 10.902212 1.393865 2.420847 0.000000 6.856525 2.727223 9.060315 9.597957 3.654005 10.594156 11.697926 12.382659 8.705537 10.240790 9.253319 10.167302 7.233694 10.458242 6.198882 7.088688 4.842429 5.955334 4.690964 11.074179 12.669098 2.407251 1.393030 2.794897 0.000000 6.126771 2.727155 7.959646 8.766016 3.683499 10.009976 11.132396 11.613518 7.916126 8.979497 8.779670 9.014613 6.537478 8.893037 5.531584 6.508531 4.338509 5.544845 4.345558 10.354900 11.989410 2.407184 2.793163 1.391199 2.424219 0.000000 6.833319 1.758201 8.961601 9.721330 4.147448 10.784315 11.929569 12.440957 8.813075 10.076158 9.511502 10.108255 7.392283 10.092309 6.311757 7.348610 5.029544 6.298154 5.022751 11.148873 12.819459 2.764595 2.403424 2.404379 1.391332 1.393045 0.000000 4.969091 12.404429 2.075832 2.723221 8.291263 2.799134 3.074225 3.044222 2.819933 1.096375 3.358716 2.157641 4.215545 2.161040 5.038235 5.077184 6.360577 6.387415 6.933904 2.780212 3.155130 9.029811 10.181384 8.894806 11.116773 9.944243 10.996899 0.000000 2.730180 10.435298 2.824743 3.325252 6.200552 2.069202 3.274807 3.961665 2.173342 3.994740 1.088475 4.355163 2.680681 5.195698 2.903321 3.815392 4.116022 4.810434 4.929883 2.722957 4.131035 6.930017 7.688634 7.292585 8.688271 8.332157 8.967022 4.064767 0.000000 4.223959 11.393127 3.361031 2.538178 6.418239 2.068786 2.575181 4.238005 2.159467 4.095528 1.088960 3.874164 2.849906 5.536870 3.717444 3.430011 4.803881 4.582218 5.162587 3.339076 3.811289 7.425352 8.233102 7.931965 9.401798 9.132906 9.795187 4.104580 1.778031 0.000000 6.144276 12.691572 3.244146 2.045683 7.901588 4.073906 3.884830 4.962019 3.193942 2.203415 4.125388 1.089635 4.247749 3.132280 5.480171 4.416974 6.564044 5.690685 6.643808 4.717223 4.444163 8.867664 10.100544 8.831246 11.181830 10.044255 11.144259 2.419228 5.096879 4.364193 0.000000 5.266881 11.060148 2.758633 2.086268 6.474526 4.651046 4.932597 5.872728 2.798837 2.175848 4.213874 1.098134 3.276597 2.700556 4.375860 3.337910 5.268151 4.427656 5.278584 5.267254 5.635576 7.345884 8.644267 7.186630 9.663853 8.379794 9.534737 3.059535 4.965762 4.565537 1.793573 0.000000 4.804050 11.380331 2.680098 4.400955 8.324079 4.737524 5.406192 4.748695 4.052594 2.152030 4.960245 3.505257 4.887705 1.091433 5.203728 5.858156 6.335258 6.884139 7.084837 4.303739 5.359364 8.727838 9.931871 8.223461 10.617011 9.030678 10.196093 2.491032 5.268240 5.905775 4.070307 3.725740 0.000000 6.045298 12.305333 3.362593 4.177517 8.755199 5.242854 5.536214 5.325819 4.409929 2.151417 5.489686 2.883403 5.319000 1.093638 5.995653 5.949021 7.078098 7.032465 7.531122 5.110535 5.547789 9.328181 10.621954 8.858031 11.415226 9.788032 11.025470 2.505826 6.086112 6.231039 3.072674 2.994518 1.770020 0.000000 4.806049 10.533719 2.659374 3.858112 7.190661 5.251527 5.884466 5.870711 3.727520 2.154415 5.054560 2.814127 4.181236 1.092545 4.630898 4.827169 5.555434 5.716481 6.030307 5.250453 6.184454 7.653540 8.955343 7.110125 9.693456 8.012600 9.261036 3.068373 5.459320 5.833121 3.530329 2.509387 1.773467 1.780255 0.000000 4.904572 10.039447 3.789070 2.309021 4.497114 4.763579 5.140930 6.749036 2.678049 4.218051 3.632929 3.171447 2.132789 5.225914 3.363912 1.081910 3.855382 2.142488 3.381016 5.851236 6.315082 5.707689 6.806639 6.101711 8.057569 7.467506 8.332073 4.915733 4.211811 3.386901 3.801718 2.970252 6.014384 5.812777 4.950081 0.000000 2.780251 5.797984 5.015904 5.840678 2.703308 6.519084 7.689063 8.238451 4.733989 6.311405 5.255420 6.452604 3.414864 6.711756 2.146735 3.854317 1.080920 3.399300 2.156837 6.934638 8.576153 2.625451 3.382182 2.857735 4.154652 3.731936 4.287701 7.088857 4.681259 5.615757 7.510076 6.196500 6.820313 7.744073 6.162471 4.936169 0.000000 5.619616 8.349854 5.631823 4.729325 2.557091 6.891257 7.455202 8.955410 4.686693 6.305528 5.554259 5.423834 3.424111 7.012138 3.857714 2.160005 3.390575 1.082524 2.141048 7.901025 8.651405 3.883414 4.891978 4.526362 6.190363 5.904088 6.604310 7.150574 5.752939 5.295430 6.134875 4.906761 7.720844 7.684975 6.429907 2.490676 4.287147 0.000000 3.706056 11.805664 2.953798 4.383007 8.344849 2.136528 3.239608 2.150016 3.461899 3.614751 2.836621 4.724969 4.544653 4.447411 4.683258 5.841774 6.017309 6.965325 7.035127 1.078527 3.154702 8.872001 9.720427 8.896131 10.527341 9.762435 10.534838 3.185696 2.675904 3.808628 5.286382 5.524795 4.060768 5.205679 5.105231 6.115460 6.404972 7.946357 0.000000 7.334242 15.324208 5.244950 4.923504 10.790043 3.131337 2.100363 2.154454 5.195081 4.835594 4.475407 5.169150 6.677529 5.966496 7.552078 7.419084 8.897159 8.780448 9.441381 3.137186 1.079289 11.698261 12.637634 11.896962 13.694774 13.006962 13.854015 3.841106 5.168712 4.666664 4.854442 6.265914 6.071391 6.051229 6.908688 7.049881 9.618671 9.449101 4.167472 0.000000 6.478944 4.887759 8.459501 8.564790 2.578827 9.591511 10.567556 11.567996 7.789970 9.647016 8.175213 9.364357 6.300127 10.157043 5.496411 5.943807 4.165918 4.753396 3.685902 10.281594 11.660879 2.138991 1.082765 3.394088 2.160770 3.875736 3.393594 10.454819 7.684935 8.099753 10.305494 8.959791 10.445714 11.099534 9.500086 6.822879 3.817800 4.864106 9.902935 12.639320 0.000000 5.049021 4.880764 6.226844 6.831552 2.666255 8.433846 9.449544 10.083824 6.148168 7.110816 7.217051 6.995169 4.794965 7.068472 4.073999 4.647245 3.056706 3.795440 2.863708 8.882737 10.336388 2.149251 3.398234 1.082970 3.877803 2.153711 3.391276 8.127033 6.977283 7.559165 7.992110 6.293358 7.373884 7.910077 6.159193 5.530728 2.971866 4.203249 8.429298 11.305569 4.280045 0.000000 7.644951 2.862813 9.980790 10.500485 4.527080 11.366172 12.474266 13.161851 9.583180 11.201332 10.022687 11.135979 8.120914 11.461883 7.067105 7.979967 5.727079 6.838529 5.591894 11.845732 13.453028 3.392223 2.154926 3.877082 1.082223 3.401988 2.148895 12.045425 9.403924 10.128981 12.147130 10.668993 11.594063 12.435088 10.724031 8.941407 5.001955 7.035961 11.286798 14.482027 2.501404 4.960004 0.000000 6.460616 2.861216 8.156330 9.125573 4.569965 10.391083 11.525945 11.860776 8.286996 9.090098 9.241797 9.215784 7.001889 8.822147 6.011355 7.053418 4.964356 6.199193 5.075937 10.636733 12.305484 3.392744 3.875400 2.152872 3.401458 1.082282 2.150014 10.072913 8.819423 9.687390 10.240767 8.535985 8.906785 9.676294 7.898240 7.985458 4.376464 6.586791 10.001096 13.316694 4.958003 2.490361 4.290231 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307752 0.0635225 0.0620946 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= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 9.03D-07 NBFU= 1217 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= 1322 1322 1322 1322 1322 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94791700880 -2045.03325282493 -0.085335816126 -2045.03298959929 0.000263225640 -2045.03386122862 -0.000871629334 -2045.03390668623 -0.000045457606 -2045.03391990870 -0.000013222469 -2045.03392123260 -0.000001323901 -2045.03392133262 -0.000000100024 -2045.03392134921 -0.000000016589 -2045.03392134994 -0.000000000723 -2045.03392135029 -0.000000000355 -2045.03392135029 -0.000000000002 -2045.03392135 12 2.037819924470e+03 -1.019096144735e+04 3.416537350333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT51577.800S Mon Jul 5 20:13:36 2021 GINC-DEPAZ23 PAULAPLA 05-Jul-2021 0 Single Point difenoconazole_RR CONF82 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0339214 RMSD=5.269e-09 Dipole=-0.5527225,-0.9898549,-0.659346 Quadrupole=-6.9721462,5.3776435,1.5945028,-16.5591048,-1.1001462,-2.2649782 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0944159382 1.0076510063 1.709268013 0 -7.3772183001 -2.1675236757 1.2624792679 0 2.7890594752 -0.0913078922 0.8412880863 0 3.4084272274 0.1042864091 -1.3445552265 0 -2.8139067515 -0.63713227 -2.1592836243 0 3.9557422083 2.4195850378 0.3809571797 0 5.094924125 2.6180458753 -0.3336868379 0 5.5336469239 2.645133239 1.889286232 0 2.4821661226 0.5731840529 -0.3774244259 0 4.0223284078 -0.822572954 0.6754181 0 2.6935354921 2.1010278721 -0.2534426433 0 4.0232732542 -1.0757921699 -0.8268439302 0 1.0413943314 0.2588199247 -0.7890208264 0 3.9964134698 -2.0508225911 1.5599116039 0 -0.0646839266 0.4107914584 0.0562283495 0 0.7887662428 -0.1920021245 -2.0895594876 0 -1.3585000516 0.1096767763 -0.3602521105 0 -0.4901068851 -0.5044909863 -2.5289904537 0 -1.5647669688 -0.358610534 -1.6559796157 0 4.2437398808 2.4332873064 1.702479432 0 6.0065943436 2.752507052 0.6143252884 0 -3.8464712219 -0.9852005717 -1.3049260974 0 -5.0424292211 -0.2850238541 -1.4173901272 0 -3.7251940443 -2.0524586027 -0.4166072117 0 -6.1332399848 -0.650134142 -0.6316674936 0 -4.8099765468 -2.4138166141 0.3759212283 0 -6.0062185554 -1.7091647381 0.2617106016 0 4.8609618533 -0.1688888175 0.9426811302 0 1.8904474323 2.5387198885 0.3366863438 0 2.690162094 2.5369297285 -1.2513460881 0 5.0194859912 -1.1536429495 -1.2613591424 0 3.4302872443 -1.9649274566 -1.0792404831 0 3.9158486375 -1.7610788594 2.6090941513 0 4.9183961996 -2.6254018426 1.4340135833 0 3.1436669924 -2.6854004675 1.3073455538 0 1.6304515629 -0.3042045178 -2.7600109021 0 -2.1884990178 0.2417466761 0.3194888051 0 -0.6704569937 -0.858376217 -3.5360147813 0 3.4946511061 2.2751109101 2.4621284815 0 7.0432276094 2.9417961793 0.381032884 0 -5.1102383774 0.5357649153 -2.1203035446 0 -2.7887084451 -2.5917591467 -0.346078661 0 -7.0705318092 -0.1147129574 -0.709222583 0 -4.7315258744 -3.2399425493 1.070684754