Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF86 gas EM64L-G16RevC.01 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617255/Gau-30578.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617255/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF86/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 propiconazole_RR CONF86 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7306 1.7233 1.3944 1.4213 1.3901 1.4089 1.3364 1.4344 1.3421 1.3093 1.3076 1.3508 1.532 1.5296 1.5342 1.5174 1.0948 1.098 1.0896 1.5257 1.0948 1.0963 1.0887 1.0899 1.394 1.3919 1.5229 1.0917 1.0927 1.387 1.3837 1.0813 1.0898 1.0906 1.0918 1.3835 1.0806 1.3837 1.0807 1.0784 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.5415 107.0663 121.4339 109.6647 128.7701 102.6426 102.5852 106.294 109.6086 111.3555 108.3645 111.0731 110.035 103.2931 111.6553 107.3632 113.4196 110.4742 110.2916 104.0252 111.3014 108.5424 111.1955 113.234 108.4927 114.8011 108.8876 107.6301 109.4635 109.444 106.2612 111.8101 107.9534 109.5826 109.7353 109.6802 107.9884 123.625 119.2385 117.1204 114.1558 109.3478 107.9795 109.9374 109.1275 105.953 122.0617 116.2602 121.668 122.2951 118.9144 118.7904 110.9129 112.2227 111.4764 106.9726 107.3918 107.6153 119.3584 120.0988 120.5427 118.9428 120.489 120.5682 110.1654 123.1799 126.6537 119.3698 120.0396 120.5896 114.9401 121.7818 123.2759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 22.8266 139.7365 -98.2721 -5.0395 117.1841 -121.8121 -32.3507 -150.0891 88.929 28.3448 -91.4824 149.1859 176.5704 0.3907 -97.942 22.8545 140.2306 77.4424 -161.7611 -44.385 -0.4914 179.8531 -176.3101 4.0345 -0.1778 179.3042 0.3514 179.9919 -0.1053 -179.5786 -56.4784 -176.2332 65.2928 59.1216 -60.6332 -179.1072 -179.2564 60.9889 -57.4851 -45.408 136.0961 -163.67 17.8341 76.3362 -102.1597 -14.0467 105.8523 -131.6886 -135.0815 -15.1826 107.2765 100.5063 -139.5948 -17.1356 59.1856 -63.9105 -178.6987 175.3905 52.2944 -62.4939 -60.0986 176.8054 62.0171 60.9676 -62.6443 -177.4919 -176.2454 60.1427 -54.7049 -60.1601 176.2279 61.3803 -1.4065 179.7992 177.1189 -1.6754 -179.735 0.1139 1.6722 -178.479 174.8039 -65.6126 55.187 -61.9027 57.6808 178.4804 53.8991 173.4826 -65.7177 -178.3438 1.5484 0.5168 -179.591 -0.497 179.5649 179.654 -0.2841 -179.6404 0.7333 0.4678 -179.1584 179.632 -0.7442 -0.4299 179.1939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2186.6141658095 39 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= 602 RedAO= T EigKep= 2.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.29D-07 NBFU= 599 Berny optimization. local minimum Step number 29 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00391 0.00445 0.00485 0.00566 0.00652 0.00945 0.01000 0.01379 0.01539 0.02201 0.02232 0.02261 0.02282 0.02296 0.02302 0.02306 0.02477 0.02612 0.03431 0.03547 0.03726 0.04013 0.04447 0.04576 0.04845 0.04888 0.05173 0.05294 0.05528 0.05575 0.05630 0.05723 0.07030 0.07251 0.08245 0.08592 0.08639 0.09306 0.10054 0.10758 0.10857 0.11079 0.12382 0.12488 0.12927 0.14786 0.15681 0.15939 0.15980 0.15998 0.16006 0.16016 0.16073 0.16158 0.17031 0.19270 0.20561 0.21148 0.22064 0.22366 0.22500 0.22817 0.24350 0.24627 0.25002 0.25025 0.26220 0.28405 0.28728 0.29314 0.30066 0.30574 0.31090 0.32776 0.33807 0.34031 0.34099 0.34236 0.34464 0.34569 0.34596 0.34658 0.34826 0.34874 0.34883 0.35024 0.35161 0.35869 0.35908 0.35935 0.36217 0.36581 0.37660 0.38054 0.39792 0.41148 0.41854 0.43549 0.44950 0.45816 0.47224 0.47975 0.48335 0.48414 0.49196 0.52216 0.54826 0.56501 0.61587 0.67712 -3.63285285e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.33058 3.31627 2.67902 2.73193 2.67979 2.70284 2.56920 2.73551 2.55599 2.49853 2.49488 2.57837 2.92781 2.89536 2.87742 2.86803 2.06984 2.07426 2.05875 2.90354 2.06966 2.07393 2.05781 2.05716 2.64849 2.64084 2.89652 2.06816 2.06947 2.63157 2.62791 2.04461 2.06600 2.06489 2.06977 2.62623 2.04291 2.62558 2.04461 2.03803 2.03947 1.89852 1.88402 2.13335 1.91133 2.23060 1.78821 1.79220 1.86676 1.94462 1.90970 1.86891 1.94309 1.92984 1.76907 1.90416 1.89875 2.02970 1.91198 1.93973 1.79272 1.93002 1.88271 1.94295 1.98737 1.92311 1.98647 1.88601 1.88460 1.91466 1.91580 1.87262 1.94693 1.89535 1.89125 1.89904 1.91978 1.91114 2.15845 2.07654 2.04812 1.99253 1.89385 1.88686 1.92053 1.90729 1.85774 2.13289 2.02679 2.12350 2.13180 2.06021 2.09117 1.93300 1.96162 1.93769 1.87130 1.87709 1.87954 2.07753 2.09918 2.10648 2.07282 2.10940 2.10096 1.92578 2.14036 2.21691 2.07875 2.09194 2.11249 2.00719 2.12409 2.15186 -0.16152 1.87543 -2.26832 0.47050 2.62092 -1.54353 -0.24744 -2.33387 1.83796 0.53015 -1.54462 2.63449 3.02740 0.01087 -1.57300 0.51976 2.59436 1.41924 -2.77119 -0.69659 -0.01015 3.11512 -3.01780 0.10746 -0.00848 3.12409 0.00457 -3.11980 0.00270 -3.12971 -0.77762 -2.86821 1.32152 1.25802 -0.83257 -2.92602 -2.90544 1.28716 -0.80630 -0.89535 2.25959 -2.95504 0.19991 1.25288 -1.87537 -0.59923 1.46646 -2.62992 -2.66107 -0.59537 1.59142 1.40499 -2.81250 -0.62571 1.07182 -1.05939 -3.07972 3.05806 0.92685 -1.09348 -1.02183 3.13014 1.10982 1.14871 -0.99996 -3.00806 -3.01916 1.11536 -0.89274 -0.96563 -3.11429 1.16079 -0.00661 3.13879 3.12183 -0.01596 -3.14002 -0.00310 0.01408 -3.13219 3.08087 -1.10968 0.99677 -1.06818 1.02445 3.13090 0.96573 3.05836 -1.11837 -3.13083 0.01100 0.00717 -3.13418 -0.00340 3.13786 -3.14024 0.00103 -3.14033 0.00419 0.00102 -3.13764 3.13850 -0.00605 -0.00277 3.13587 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00010 0.00007 0.00008 -0.00000 0.00002 0.00000 -0.00016 -0.00011 -0.00017 0.00016 0.00018 0.00017 -0.00012 -0.00009 0.00008 0.00010 0.00009 0.00004 0.00007 0.00006 0.00010 0.00002 0.00013 0.00005 0.00005 0.00003 -0.00006 0.00002 0.00000 0.00003 -0.00013 -0.00015 -0.00014 -0.00016 -0.00018 -0.00017 -0.00011 -0.00012 -0.00011 -0.00004 -0.00003 -0.00004 -0.00003 -0.00007 -0.00006 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00012 -0.00013 -0.00011 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00006 -0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 3.33060 3.31628 2.67904 2.73194 2.67979 2.70285 2.56919 2.73551 2.55599 2.49851 2.49487 2.57836 2.92781 2.89534 2.87740 2.86802 2.06984 2.07426 2.05875 2.90354 2.06966 2.07393 2.05781 2.05716 2.64848 2.64085 2.89652 2.06816 2.06947 2.63157 2.62791 2.04461 2.06600 2.06489 2.06977 2.62623 2.04291 2.62557 2.04461 2.03803 2.03948 1.89851 1.88399 2.13335 1.91132 2.23060 1.78822 1.79220 1.86675 1.94459 1.90968 1.86890 1.94312 1.92987 1.76905 1.90416 1.89873 2.02972 1.91199 1.93973 1.79270 1.93003 1.88270 1.94293 1.98740 1.92311 1.98648 1.88601 1.88461 1.91465 1.91581 1.87261 1.94692 1.89535 1.89126 1.89906 1.91977 1.91113 2.15844 2.07656 2.04811 1.99254 1.89385 1.88687 1.92052 1.90730 1.85774 2.13288 2.02678 2.12352 2.13180 2.06022 2.09116 1.93300 1.96161 1.93768 1.87129 1.87709 1.87955 2.07751 2.09919 2.10649 2.07282 2.10940 2.10097 1.92579 2.14036 2.21690 2.07875 2.09194 2.11250 2.00718 2.12410 2.15186 -0.16143 1.87549 -2.26825 0.47050 2.62094 -1.54352 -0.24760 -2.33398 1.83780 0.53030 -1.54444 2.63466 3.02729 0.01078 -1.57292 0.51986 2.59445 1.41928 -2.77112 -0.69653 -0.01005 3.11514 -3.01767 0.10751 -0.00843 3.12412 0.00451 -3.11978 0.00270 -3.12968 -0.77776 -2.86835 1.32138 1.25785 -0.83274 -2.92619 -2.90555 1.28704 -0.80641 -0.89539 2.25957 -2.95508 0.19988 1.25280 -1.87543 -0.59932 1.46636 -2.63001 -2.66116 -0.59547 1.59134 1.40486 -2.81263 -0.62582 1.07174 -1.05946 -3.07978 3.05798 0.92678 -1.09354 -1.02188 3.13011 1.10978 1.14868 -0.99998 -3.00808 -3.01919 1.11534 -0.89276 -0.96567 -3.11433 1.16076 -0.00661 3.13879 3.12182 -0.01597 -3.14001 -0.00309 0.01410 -3.13216 3.08085 -1.10971 0.99676 -1.06821 1.02441 3.13088 0.96569 3.05832 -1.11840 -3.13084 0.01099 0.00717 -3.13419 -0.00342 3.13785 -3.14026 0.00101 -3.14033 0.00420 0.00102 -3.13763 3.13851 -0.00605 -0.00276 3.13587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000601 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.383493e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7625 1.7549 1.4177 1.4457 1.4181 1.4303 1.3596 1.4476 1.3526 1.3222 1.3202 1.3644 1.5493 1.5322 1.5227 1.5177 1.0953 1.0977 1.0894 1.5365 1.0952 1.0975 1.0889 1.0886 1.4015 1.3975 1.5328 1.0944 1.0951 1.3926 1.3906 1.082 1.0933 1.0927 1.0953 1.3897 1.0811 1.3894 1.082 1.0785 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.777 107.9465 122.2318 109.5113 127.804 102.4567 102.6854 106.9573 111.4185 109.4178 107.0804 111.3308 110.5715 101.36 109.1005 108.7905 116.293 109.5482 111.1381 102.7155 110.5818 107.8713 111.3226 113.8678 110.1859 113.8165 108.0607 107.9799 109.7018 109.7671 107.293 111.5511 108.5955 108.3606 108.807 109.9955 109.5004 123.6702 118.9768 117.3488 114.1637 108.5096 108.1093 110.038 109.2795 106.4408 122.2055 116.1263 121.6679 122.1429 118.0416 119.8149 110.7529 112.3923 111.0212 107.2176 107.5496 107.6895 119.0334 120.274 120.6926 118.7638 120.8597 120.3764 110.3393 122.6338 127.0194 119.1038 119.8593 121.0366 115.0035 121.7016 123.2928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -9.2546 107.4541 -129.9654 26.9575 150.1675 -88.4375 -14.1775 -133.7209 105.3076 30.3752 -88.5003 150.9449 173.4574 0.6227 -90.1263 29.78 148.6456 81.3162 -158.7775 -39.9119 -0.5816 178.483 -172.9074 6.1572 -0.4859 178.997 0.2618 -178.7516 0.1545 -179.319 -44.5546 -164.3361 75.7176 72.079 -47.7025 -167.6487 -166.4697 73.7488 -46.1975 -51.2998 129.4652 -169.3111 11.4539 71.7845 -107.4505 -34.3334 84.0222 -150.6835 -152.468 -34.1124 91.1818 80.4998 -161.1446 -35.8504 61.4107 -60.6988 -176.455 175.214 53.1045 -62.6517 -58.5466 179.3439 63.5878 65.816 -57.2934 -172.3493 -172.985 63.9057 -51.1503 -55.3266 -178.436 66.5081 -0.3789 179.8392 178.8677 -0.9143 -179.9099 -0.1778 0.8069 -179.4611 176.521 -63.5798 57.1108 -61.2024 58.6968 179.3875 55.3322 175.2314 -64.0779 -179.3836 0.6302 0.4109 -179.5753 -0.1949 179.7864 -179.9223 0.059 -179.9279 0.2403 0.0583 -179.7735 179.8228 -0.3466 -0.1586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0479288710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.324370 0.000000 2.941940 6.706221 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4.446245 4.982576 3.248025 1.401520 5.392469 0.000000 4.045198 4.013873 3.541913 2.738547 4.794825 5.451189 6.803573 2.524881 4.306880 3.598418 5.216211 3.499192 1.397475 6.205805 2.390977 0.000000 5.692031 10.126661 3.745624 5.384115 4.817576 5.270477 3.962943 5.043798 3.162770 4.598564 2.576483 5.518158 6.135633 1.532772 6.426202 7.217810 0.000000 2.684604 2.717262 4.309122 4.865704 5.820039 6.917122 7.622060 3.865999 5.557020 5.540369 6.089888 4.513470 2.439831 6.515278 1.392567 2.775253 7.663002 0.000000 4.542499 2.727257 4.715640 4.121749 6.066343 6.785757 8.093332 3.825124 5.555228 4.879050 6.286014 4.699430 2.440218 7.211727 2.782072 1.390631 8.346119 2.419275 0.000000 4.304108 8.916254 3.020903 3.954037 1.352572 2.214997 1.320231 3.294230 3.418010 4.348857 4.473539 2.514995 4.579196 4.354385 4.980242 5.750343 4.000230 6.348617 6.975587 0.000000 3.988634 1.754892 5.008377 4.995474 6.485565 7.411494 8.435821 4.334174 6.070155 5.704091 6.652419 5.099625 2.802929 7.331003 2.397731 2.392439 8.526485 1.389742 1.389395 7.215421 0.000000 6.191792 10.212544 4.245670 4.210371 2.090931 1.322163 1.364413 4.243860 4.016688 4.518564 5.196711 3.485439 5.718292 5.411090 6.494656 6.581403 4.768059 7.854848 7.926624 2.096610 8.473664 0.000000 4.942816 8.646483 2.076000 2.719209 2.767031 2.979084 3.009777 2.808040 1.095312 2.152741 2.168423 3.338144 4.208689 2.817381 5.023668 5.072942 2.845544 6.348367 6.388166 2.785839 6.920374 3.063020 0.000000 5.272583 6.851973 2.760690 2.086708 4.654919 4.906094 5.862828 2.807116 2.176881 1.097651 2.705983 4.220187 3.299007 4.174189 4.396807 3.365098 5.101420 5.292306 4.463503 5.277778 5.304784 5.606078 3.056913 0.000000 6.134930 8.288352 3.243223 2.046695 4.075646 3.847239 4.974237 3.191806 2.201779 1.089446 3.138022 4.116467 4.257225 4.509225 5.485827 4.433204 4.908437 6.573686 5.714584 4.743787 6.655020 4.420902 2.412406 1.793604 0.000000 4.800969 7.488751 2.643562 3.814628 5.210315 5.794040 5.801298 3.700730 2.129215 2.765981 1.095218 5.032114 4.165206 2.166774 4.625036 4.804664 3.506859 5.553955 5.708108 5.221496 6.023916 6.082559 3.054148 2.457058 3.485669 0.000000 6.026122 9.067677 3.350996 4.140184 5.205093 5.435310 5.273947 4.383652 2.129827 2.837192 1.097475 5.463633 5.300934 2.169289 5.980645 5.927214 2.793864 7.066281 7.021734 5.102594 7.516501 5.441980 2.500734 2.944290 3.025717 1.765940 0.000000 4.251548 6.817529 3.357279 2.527320 2.070411 2.584083 4.241419 2.161950 4.076116 3.858756 5.525534 1.088948 2.870562 6.169339 3.744994 3.446254 6.476033 4.833705 4.602925 3.338937 5.178029 3.819156 4.063722 4.563209 4.333550 5.799298 6.184119 0.000000 2.742982 6.516985 2.841162 3.325625 2.067189 3.278362 3.958096 2.176906 4.006162 4.362106 5.213177 1.088600 2.669083 5.460272 2.891193 3.793655 5.823301 4.097345 4.784493 2.716205 4.893446 4.132541 4.065575 4.978474 5.095761 5.462419 6.086392 1.778281 0.000000 3.866325 8.198676 2.607201 4.751285 4.613489 5.503947 4.651241 4.012055 2.771569 4.181859 2.150867 4.752960 4.662451 1.094424 4.638414 5.818245 2.167193 5.744749 6.745396 4.027628 6.697091 5.462935 3.117546 4.405586 4.926839 2.505107 3.061386 5.787521 4.816778 0.000000 5.484238 9.230815 3.895879 5.682081 5.989068 6.640536 5.767352 5.283415 3.474869 4.716218 2.146183 6.217609 5.927958 1.095119 6.033893 6.876618 2.158037 7.021012 7.766859 5.427585 7.815675 6.473068 3.830489 4.744902 5.256520 2.417671 2.519279 7.183929 6.438430 1.753703 0.000000 4.905028 4.871836 3.783372 2.308222 4.778736 5.170058 6.762976 2.676280 4.225333 3.187648 5.241139 3.631571 2.131951 6.408581 3.367716 1.081963 7.319893 3.857189 2.144921 5.857885 3.375890 6.341022 4.914251 2.994536 3.820277 4.918169 5.785367 3.393827 4.191459 6.187001 7.113459 0.000000 5.997818 10.687035 4.525001 6.342567 5.484173 6.026472 4.415733 5.851003 4.159347 5.634996 3.517026 6.210838 6.860407 2.175365 6.968801 8.024002 1.093279 8.164496 9.092527 4.478004 9.138771 5.415905 3.851298 6.107620 5.990397 4.322814 3.783633 7.217641 6.363827 2.521384 2.473427 8.219011 0.000000 5.418506 10.016052 3.406397 4.903889 3.892201 4.297568 2.871218 4.549080 2.917047 4.337644 2.893363 4.768509 5.792187 2.195319 6.162137 6.912900 1.092694 7.481690 8.118498 3.006931 8.351114 3.718869 2.300419 5.039386 4.607027 3.903351 3.199293 5.698166 5.104130 2.529731 3.083773 6.975567 1.759675 0.000000 6.666094 10.841420 4.429466 5.742402 5.421661 5.637258 4.448725 5.653800 3.525563 4.774925 2.824889 6.193656 6.808582 2.180240 7.243933 7.769668 1.095277 8.474925 8.934120 4.709936 9.234069 5.055429 3.135701 5.258461 4.867808 3.790399 2.596934 7.069071 6.634396 3.081834 2.534031 7.743697 1.765509 1.766616 0.000000 2.790179 2.859570 5.005505 5.841655 6.499033 7.683204 8.173257 4.736117 6.310423 6.461912 6.713581 5.260684 3.415946 6.936167 2.150778 3.856309 8.088074 1.081064 3.399899 6.873195 2.152633 8.542304 7.078466 6.218025 7.519023 6.165766 7.735231 5.655191 4.675311 6.066353 7.362472 4.938235 8.464828 7.954707 8.966617 0.000000 5.624157 2.871192 5.622343 4.722656 6.891058 7.476714 8.945442 4.680794 6.312284 5.438948 7.031537 5.545567 3.419371 8.071089 3.864028 2.155931 9.214405 3.398667 1.081961 7.882046 2.149745 8.663605 7.146491 4.935840 6.153432 6.414895 7.667658 5.305760 5.720141 7.683531 8.593415 2.483583 10.007851 8.999271 9.730251 4.292800 0.000000 3.605049 8.602816 2.961841 4.415352 2.136784 3.240019 2.149576 3.461979 3.648178 4.761418 4.468750 2.833395 4.511586 4.077618 4.610963 5.816095 3.861053 5.937903 6.925980 1.078479 6.961620 3.155062 3.238003 5.552486 5.332467 5.117895 5.248573 3.805256 2.664795 3.521319 5.084658 6.110651 4.152127 3.014895 4.754300 6.319268 7.908506 0.000000 7.263502 11.167646 5.181624 4.933885 3.131562 2.100613 2.154760 5.175156 4.745323 5.127635 5.845433 4.475060 6.666758 6.097070 7.517598 7.432574 5.298856 8.870750 8.796862 3.137568 9.427388 1.079243 3.729743 6.222139 4.814447 6.782589 5.912214 4.676599 5.171780 6.286440 7.113839 7.081851 5.940712 4.288402 5.393304 9.587991 9.471035 4.167643 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4339372 0.1406257 0.1342447 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.9523417479 39 39 39 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 -0.0474481118 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2172.3097719597 39 39 39 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 -0.0482079376 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.2975772416 39 39 39 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 -0.0479111979 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.0754308954 39 39 39 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 -0.0477850959 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.4006236744 39 39 39 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 -0.0477971185 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.3866452659 39 39 39 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 -0.0477855246 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.0224605238 39 39 39 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 -0.0477677396 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.6087794739 39 39 39 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 -0.0477580978 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2166.9597499969 39 39 39 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 -0.0477435489 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.4960300323 39 39 39 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 -0.0486092309 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2163.4247420100 39 39 39 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 -0.0475866636 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.5204798431 39 39 39 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 -0.0478016437 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2166.4706443861 39 39 39 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 -0.0482669855 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.5862920761 39 39 39 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 -0.0486471190 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.2110710098 39 39 39 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 -0.0488911359 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.3652915012 39 39 39 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 -0.0488451349 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.2641503838 39 39 39 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 -0.0487344529 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2176.2143551214 39 39 39 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 -0.0496214997 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.1116005290 39 39 39 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 -0.0486738553 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2172.4919976897 39 39 39 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 -0.0488819122 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2174.2788747614 39 39 39 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 -0.0491647516 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2179.2868586041 39 39 39 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 -0.0499017060 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2174.4291130487 39 39 39 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 -0.0491889938 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2174.4588503322 39 39 39 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 -0.0491802472 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2174.3277332640 39 39 39 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 -0.0491560797 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2174.2990668736 39 39 39 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 -0.0491509091 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2174.2773737067 39 39 39 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 -0.0491472567 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2174.2641116237 39 39 39 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 -0.0491452907 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= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.64D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69149825262 -1816.89211114707 -0.200612894448 -1817.20206720460 -0.309956057533 -1817.22242859866 -0.020361394060 -1817.23851925470 -0.016090656045 -1817.23924037625 -0.000721121544 -1817.23932935919 -0.000088982943 -1817.23933879513 -0.000009435934 -1817.23933936308 -0.000000567954 -1817.23933945722 -0.000000094136 -1817.23933946113 -0.000000003919 -1817.23933946258 -0.000000001443 -1817.23933946262 -0.000000000046 -1817.23933946278 -0.000000000153 -1817.23933946285 -0.000000000075 -1817.23933946253 0.000000000319 -1817.23933946 16 1.812071956815e+03 -8.649459441703e+03 2.833581908487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. -1.08283870e+00 7.80225518e-01 -6.16799142e-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 17 17 8 8 7 7 7 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 -0.005041003 0.003283482 0.013639948 0.001318078 -0.014515896 -0.001633867 -0.006200618 0.002481567 0.014049083 0.010969248 0.006119566 -0.009245227 -0.002074139 -0.011451396 0.004478321 0.013755091 -0.000875832 -0.013402411 -0.006167282 0.013284500 0.005244819 0.009109162 -0.007991837 0.004137007 -0.008143670 0.004738271 -0.006515709 -0.008432507 0.001952878 -0.008744117 -0.001619269 -0.002673351 -0.002308811 0.005113458 -0.005751242 0.003039233 0.000809534 -0.000487844 -0.001072000 -0.001132701 -0.002555625 0.001795129 0.001868967 -0.001923652 -0.003822926 0.001808145 0.002235843 -0.004815966 -0.001430447 0.002814482 0.001872075 -0.001602924 -0.003633267 0.003496670 0.002185498 -0.000464998 -0.004982801 -0.010309877 -0.007389168 0.011417615 -0.000733440 0.006254699 0.000921914 0.004946948 0.016550501 -0.005507808 0.001045089 -0.000343826 0.000684590 0.000922026 -0.001067553 0.000753710 0.000911045 0.000695602 0.000067294 0.001566952 -0.000530628 0.000266269 -0.000767719 0.000911982 -0.001258507 -0.000578886 0.000124589 -0.001758816 -0.001833120 -0.000054282 -0.000106543 0.002147068 -0.000001388 0.000746905 -0.001461220 -0.001316262 -0.000281568 -0.000493237 0.001919792 0.000097552 -0.001387571 -0.000287483 0.001844865 0.001618071 0.001018385 0.000269183 -0.001126695 0.000743369 -0.001981370 -0.000084674 -0.000320205 0.000430673 0.000345589 -0.000889746 -0.000697620 -0.000090032 -0.001044103 -0.000795343 0.000271061 0.000440077 -0.000321445 0.016550501 0.005120661 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24521668373 -1817.24521753440 -0.000000850672 -1817.24521752292 0.000000011485 -1817.24521754685 -0.000000023936 -1817.24521754758 -0.000000000726 -1817.24521754778 -0.000000000195 -1817.24521754787 -0.000000000092 -1817.24521754777 0.000000000093 -1817.24521755 8 1.811394157996e+03 -8.624429843813e+03 2.821575501937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT330130.700S Sat Sep 4 15:33:45 2021 -5.60943000e-01 5.00033938e-01 -6.86898986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2452175 7.295E-9 2.603E-6 3.7829078,-9.497954,5.7150462,-1.8303175,3.2111875,-4.491876 C01[X(C15H17Cl2N3O2)] -0.3352169 -0.6210892 -0.7337568 0.000000027 0.000001929 -0.000000288 0.000000581 0.000000003 -0.000000508 -0.000001811 0.000000774 0.000003907 0.000004445 0.000007586 0.000004109 -0.000000645 -0.000005208 -0.000004288 0.000002198 0.000000561 0.000008537 -0.000004151 -0.000001100 -0.000002544 0.000006801 -0.000006593 -0.000005879 -0.000006311 -0.000002527 -0.000003808 -0.000002856 0.000002779 -0.000001670 0.000005509 0.000000439 0.000000248 -0.000004790 0.000003829 -0.000004664 -0.000004203 0.000000150 0.000000171 -0.000003254 0.000000723 -0.000001762 0.000001537 -0.000000618 -0.000003006 0.000001453 -0.000001171 -0.000000284 0.000000916 0.000000193 -0.000001368 -0.000000420 -0.000000072 -0.000000443 0.000001466 -0.000000005 0.000000063 0.000005522 0.000004289 0.000005169 0.000000199 0.000001640 -0.000000494 -0.000003714 -0.000000479 -0.000002059 0.000001245 -0.000000316 0.000002868 -0.000001173 -0.000001162 0.000002336 0.000002545 -0.000001884 -0.000000371 0.000000126 0.000000978 0.000000409 -0.000000246 0.000000641 -0.000002013 0.000001244 0.000000088 0.000003498 -0.000002306 -0.000002377 0.000001228 0.000000970 -0.000000448 0.000000159 0.000000319 -0.000001462 -0.000000134 0.000000803 0.000000309 0.000000475 -0.000000624 -0.000000553 -0.000000291 0.000001752 -0.000001188 0.000001964 -0.000001483 -0.000000955 -0.000000342 0.000000211 -0.000000198 -0.000000579 0.000000364 0.000000564 -0.000000114 -0.000001267 0.000000654 0.000000389 -0.000000981 0.000000185 0.000001378 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF86 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF86 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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/propiconazole_RR/gas/CONF86/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7625 1.7549 1.4177 1.4457 1.4181 1.4303 1.3596 1.4476 1.3526 1.3222 1.3202 1.3644 1.5493 1.5322 1.5227 1.5177 1.0953 1.0977 1.0894 1.5365 1.0952 1.0975 1.0889 1.0886 1.4015 1.3975 1.5328 1.0944 1.0951 1.3926 1.3906 1.082 1.0933 1.0927 1.0953 1.3897 1.0811 1.3894 1.082 1.0785 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.777 107.9465 122.2318 109.5113 127.804 102.4567 102.6854 106.9573 111.4185 109.4178 107.0804 111.3308 110.5715 101.36 109.1005 108.7905 116.293 109.5482 111.1381 102.7155 110.5818 107.8713 111.3226 113.8678 110.1859 113.8165 108.0607 107.9799 109.7018 109.7671 107.293 111.5511 108.5955 108.3606 108.807 109.9955 109.5004 123.6702 118.9768 117.3488 114.1637 108.5096 108.1093 110.038 109.2795 106.4408 122.2055 116.1263 121.6679 122.1429 118.0416 119.8149 110.7529 112.3923 111.0212 107.2176 107.5496 107.6895 119.0334 120.274 120.6926 118.7638 120.8597 120.3764 110.3393 122.6338 127.0194 119.1038 119.8593 121.0366 115.0035 121.7016 123.2928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -9.2546 107.4541 -129.9654 26.9575 150.1675 -88.4375 -14.1775 -133.7209 105.3076 30.3752 -88.5003 150.9449 173.4574 0.6227 -90.1263 29.78 148.6456 81.3162 -158.7775 -39.9119 -0.5816 178.483 -172.9074 6.1572 -0.4859 178.997 0.2618 -178.7516 0.1545 -179.319 -44.5546 -164.3361 75.7176 72.079 -47.7025 -167.6487 -166.4697 73.7488 -46.1975 -51.2998 129.4652 -169.3111 11.4539 71.7845 -107.4505 -34.3334 84.0222 -150.6835 -152.468 -34.1124 91.1818 80.4998 -161.1446 -35.8504 61.4107 -60.6988 -176.455 175.214 53.1045 -62.6517 -58.5466 179.3439 63.5878 65.816 -57.2934 -172.3493 -172.985 63.9057 -51.1503 -55.3266 -178.436 66.5081 -0.3789 179.8392 178.8677 -0.9143 -179.9099 -0.1778 0.8069 -179.4611 176.521 -63.5798 57.1108 -61.2024 58.6968 179.3875 55.3322 175.2314 -64.0779 -179.3836 0.6302 0.4109 -179.5753 -0.1949 179.7864 -179.9223 0.059 -179.9279 0.2403 0.0583 -179.7735 179.8228 -0.3466 -0.1586 179.672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00238 0.00266 0.00318 0.00375 0.00384 0.00617 0.00786 0.00919 0.01176 0.01350 0.01744 0.01795 0.02130 0.02274 0.02434 0.02532 0.02725 0.03030 0.03423 0.03594 0.03676 0.03745 0.03851 0.03898 0.04125 0.04274 0.04376 0.04575 0.04683 0.04875 0.05137 0.05283 0.05820 0.05940 0.07135 0.07242 0.07378 0.07665 0.08283 0.09108 0.09617 0.10047 0.10555 0.10675 0.10812 0.11324 0.11579 0.11677 0.11702 0.11871 0.12143 0.12247 0.13703 0.14330 0.15449 0.15895 0.16074 0.16245 0.17374 0.18393 0.19403 0.20187 0.20734 0.21344 0.21520 0.22332 0.23265 0.23334 0.24064 0.24504 0.25033 0.25583 0.25914 0.26247 0.27809 0.28680 0.29327 0.30690 0.31167 0.31776 0.32334 0.32441 0.32640 0.32856 0.32953 0.33258 0.33467 0.33615 0.34112 0.34347 0.34384 0.34614 0.34979 0.35897 0.36030 0.36281 0.36501 0.36808 0.37136 0.37474 0.37825 0.41153 0.42429 0.43432 0.45200 0.45724 0.46347 0.50309 0.50959 0.52551 0.60071 Angle between quadratic step and forces= 72.35 degrees. 1 2 0.00019410 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.33058 3.31627 2.67902 2.73193 2.67979 2.70284 2.56920 2.73551 2.55599 2.49853 2.49488 2.57837 2.92781 2.89536 2.87742 2.86803 2.06984 2.07426 2.05875 2.90354 2.06966 2.07393 2.05781 2.05716 2.64849 2.64084 2.89652 2.06816 2.06947 2.63157 2.62791 2.04461 2.06600 2.06489 2.06977 2.62623 2.04291 2.62558 2.04461 2.03803 2.03947 1.89852 1.88402 2.13335 1.91133 2.23060 1.78821 1.79220 1.86676 1.94462 1.90970 1.86891 1.94309 1.92984 1.76907 1.90416 1.89875 2.02970 1.91198 1.93973 1.79272 1.93002 1.88271 1.94295 1.98737 1.92311 1.98647 1.88601 1.88460 1.91466 1.91580 1.87262 1.94693 1.89535 1.89125 1.89904 1.91978 1.91114 2.15845 2.07654 2.04812 1.99253 1.89385 1.88686 1.92053 1.90729 1.85774 2.13289 2.02679 2.12350 2.13180 2.06021 2.09117 1.93300 1.96162 1.93769 1.87130 1.87709 1.87954 2.07753 2.09918 2.10648 2.07282 2.10940 2.10096 1.92578 2.14036 2.21691 2.07875 2.09194 2.11249 2.00719 2.12409 2.15186 -0.16152 1.87543 -2.26832 0.47050 2.62092 -1.54353 -0.24744 -2.33387 1.83796 0.53015 -1.54462 2.63449 3.02740 0.01087 -1.57300 0.51976 2.59436 1.41924 -2.77119 -0.69659 -0.01015 3.11512 -3.01780 0.10746 -0.00848 3.12409 0.00457 -3.11980 0.00270 -3.12971 -0.77762 -2.86821 1.32152 1.25802 -0.83257 -2.92602 -2.90544 1.28716 -0.80630 -0.89535 2.25959 -2.95504 0.19991 1.25288 -1.87537 -0.59923 1.46646 -2.62992 -2.66107 -0.59537 1.59142 1.40499 -2.81250 -0.62571 1.07182 -1.05939 -3.07972 3.05806 0.92685 -1.09348 -1.02183 3.13014 1.10982 1.14871 -0.99996 -3.00806 -3.01916 1.11536 -0.89274 -0.96563 -3.11429 1.16079 -0.00661 3.13879 3.12183 -0.01596 -3.14002 -0.00310 0.01408 -3.13219 3.08087 -1.10968 0.99677 -1.06818 1.02445 3.13090 0.96573 3.05836 -1.11837 -3.13083 0.01100 0.00717 -3.13418 -0.00340 3.13786 -3.14024 0.00103 -3.14033 0.00419 0.00102 -3.13764 3.13850 -0.00605 -0.00277 3.13587 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 -0.00000 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-0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 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 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00007 -0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00004 0.00006 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00006 -0.00005 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00016 0.00014 0.00014 -0.00001 0.00002 0.00001 -0.00025 -0.00018 -0.00026 0.00025 0.00031 0.00030 -0.00018 -0.00005 0.00019 0.00026 0.00026 0.00004 0.00011 0.00011 0.00006 0.00000 0.00019 0.00014 0.00003 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00020 -0.00025 -0.00024 -0.00023 -0.00028 -0.00027 -0.00016 -0.00021 -0.00021 0.00005 0.00006 0.00004 0.00006 -0.00002 -0.00001 -0.00015 -0.00018 -0.00014 -0.00015 -0.00018 -0.00013 -0.00018 -0.00021 -0.00017 -0.00009 -0.00007 -0.00008 -0.00010 -0.00008 -0.00009 -0.00007 -0.00005 -0.00006 -0.00007 -0.00004 -0.00004 -0.00007 -0.00005 -0.00004 -0.00007 -0.00005 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00005 -0.00004 -0.00007 -0.00008 -0.00006 -0.00007 -0.00008 -0.00006 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 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 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00007 -0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00004 0.00006 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00006 -0.00005 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00016 0.00014 0.00014 -0.00001 0.00002 0.00001 -0.00025 -0.00018 -0.00026 0.00025 0.00031 0.00030 -0.00018 -0.00005 0.00019 0.00026 0.00026 0.00004 0.00011 0.00011 0.00006 0.00000 0.00019 0.00014 0.00003 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00020 -0.00025 -0.00024 -0.00023 -0.00028 -0.00027 -0.00016 -0.00021 -0.00021 0.00005 0.00006 0.00004 0.00006 -0.00002 -0.00001 -0.00015 -0.00018 -0.00014 -0.00015 -0.00018 -0.00013 -0.00018 -0.00021 -0.00017 -0.00009 -0.00007 -0.00008 -0.00010 -0.00008 -0.00009 -0.00007 -0.00005 -0.00006 -0.00007 -0.00004 -0.00004 -0.00007 -0.00005 -0.00004 -0.00007 -0.00005 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00005 -0.00004 -0.00007 -0.00008 -0.00006 -0.00007 -0.00008 -0.00006 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 3.33059 3.31627 2.67906 2.73194 2.67977 2.70286 2.56919 2.73551 2.55600 2.49852 2.49487 2.57837 2.92779 2.89535 2.87741 2.86801 2.06984 2.07426 2.05875 2.90354 2.06966 2.07393 2.05781 2.05716 2.64849 2.64085 2.89652 2.06817 2.06947 2.63157 2.62791 2.04461 2.06600 2.06489 2.06977 2.62623 2.04291 2.62558 2.04461 2.03803 2.03947 1.89851 1.88397 2.13334 1.91132 2.23061 1.78822 1.79220 1.86675 1.94455 1.90969 1.86893 1.94312 1.92987 1.76904 1.90416 1.89873 2.02973 1.91198 1.93973 1.79269 1.93002 1.88269 1.94291 1.98743 1.92313 1.98646 1.88603 1.88461 1.91464 1.91581 1.87262 1.94692 1.89536 1.89125 1.89910 1.91973 1.91114 2.15845 2.07654 2.04812 1.99254 1.89384 1.88687 1.92051 1.90731 1.85774 2.13288 2.02679 2.12351 2.13180 2.06021 2.09117 1.93300 1.96161 1.93769 1.87130 1.87709 1.87955 2.07752 2.09918 2.10648 2.07282 2.10940 2.10096 1.92579 2.14037 2.21689 2.07875 2.09194 2.11249 2.00719 2.12410 2.15186 -0.16136 1.87557 -2.26819 0.47049 2.62094 -1.54352 -0.24770 -2.33405 1.83771 0.53040 -1.54431 2.63478 3.02723 0.01082 -1.57281 0.52002 2.59462 1.41927 -2.77108 -0.69648 -0.01009 3.11512 -3.01761 0.10760 -0.00845 3.12410 0.00453 -3.11978 0.00270 -3.12968 -0.77782 -2.86846 1.32128 1.25779 -0.83284 -2.92630 -2.90561 1.28695 -0.80651 -0.89530 2.25965 -2.95499 0.19996 1.25286 -1.87538 -0.59938 1.46629 -2.63006 -2.66122 -0.59555 1.59129 1.40480 -2.81272 -0.62588 1.07172 -1.05947 -3.07980 3.05796 0.92676 -1.09357 -1.02190 3.13010 1.10976 1.14864 -1.00000 -3.00810 -3.01923 1.11532 -0.89278 -0.96571 -3.11434 1.16074 -0.00663 3.13877 3.12180 -0.01598 -3.14001 -0.00310 0.01410 -3.13217 3.08083 -1.10973 0.99674 -1.06825 1.02437 3.13084 0.96566 3.05828 -1.11843 -3.13082 0.01101 0.00718 -3.13418 -0.00341 3.13785 -3.14024 0.00102 -3.14033 0.00420 0.00103 -3.13762 3.13849 -0.00606 -0.00276 3.13587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000959 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.717636e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7625 1.7549 1.4177 1.4457 1.4181 1.4303 1.3596 1.4476 1.3526 1.3222 1.3202 1.3644 1.5493 1.5322 1.5227 1.5177 1.0953 1.0977 1.0894 1.5365 1.0952 1.0975 1.0889 1.0886 1.4015 1.3975 1.5328 1.0944 1.0951 1.3926 1.3906 1.082 1.0933 1.0927 1.0953 1.3897 1.0811 1.3894 1.082 1.0785 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.777 107.9465 122.2318 109.5113 127.804 102.4567 102.6854 106.9573 111.4185 109.4178 107.0804 111.3308 110.5715 101.36 109.1005 108.7905 116.293 109.5482 111.1381 102.7155 110.5818 107.8713 111.3226 113.8678 110.1859 113.8165 108.0607 107.9799 109.7018 109.7671 107.293 111.5511 108.5955 108.3606 108.807 109.9955 109.5004 123.6702 118.9768 117.3488 114.1637 108.5096 108.1093 110.038 109.2795 106.4408 122.2055 116.1263 121.6679 122.1429 118.0416 119.8149 110.7529 112.3923 111.0212 107.2176 107.5496 107.6895 119.0334 120.274 120.6926 118.7638 120.8597 120.3764 110.3393 122.6338 127.0194 119.1038 119.8593 121.0366 115.0035 121.7016 123.2928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -9.2546 107.4541 -129.9654 26.9575 150.1675 -88.4375 -14.1775 -133.7209 105.3076 30.3752 -88.5003 150.9449 173.4574 0.6227 -90.1263 29.78 148.6456 81.3162 -158.7775 -39.9119 -0.5816 178.483 -172.9074 6.1572 -0.4859 178.997 0.2618 -178.7516 0.1545 -179.319 -44.5546 -164.3361 75.7176 72.079 -47.7025 -167.6487 -166.4697 73.7488 -46.1975 -51.2998 129.4652 -169.3111 11.4539 71.7845 -107.4505 -34.3334 84.0222 -150.6835 -152.468 -34.1124 91.1818 80.4998 -161.1446 -35.8504 61.4107 -60.6988 -176.455 175.214 53.1045 -62.6517 -58.5466 179.3439 63.5878 65.816 -57.2934 -172.3493 -172.985 63.9057 -51.1503 -55.3266 -178.436 66.5081 -0.3789 179.8392 178.8677 -0.9143 -179.9099 -0.1778 0.8069 -179.4611 176.521 -63.5798 57.1108 -61.2024 58.6968 179.3875 55.3322 175.2314 -64.0779 -179.3836 0.6302 0.4109 -179.5753 -0.1949 179.7864 -179.9223 0.059 -179.9279 0.2403 0.0583 -179.7735 179.8228 -0.3466 -0.1586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2174.2641116237 39 39 39 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 -0.0491452907 0.000000 5.383287 0.000000 3.018818 6.717241 0.000000 4.591677 6.699794 2.278919 0.000000 4.279912 8.205486 2.788502 2.960563 0.000000 5.597551 9.134918 3.700989 3.200113 1.359560 0.000000 5.589463 10.157893 3.973046 4.653979 2.194039 2.265993 0.000000 3.197614 6.089012 1.417677 1.418085 2.478618 3.305135 4.315096 0.000000 4.438385 7.761021 1.445673 2.307147 3.236170 3.674551 3.934154 2.327914 0.000000 5.114054 7.361023 2.296879 1.430279 3.701509 3.845483 4.846917 2.303605 1.522663 0.000000 4.942460 8.221058 2.414395 3.669306 4.597501 5.080149 4.886102 3.598818 1.517698 2.582484 0.000000 3.436782 6.803017 2.452430 2.387888 1.447570 2.458287 3.596379 1.549328 3.336858 3.490600 4.712140 0.000000 2.775519 4.557787 2.408642 2.437034 3.806207 4.712473 5.723348 1.532156 3.496543 3.278928 4.435103 2.533007 0.000000 4.836626 8.858817 2.970294 4.798210 4.901382 5.557338 4.723857 4.367625 2.558808 3.946475 1.536486 5.197686 5.182448 0.000000 1.762469 4.011090 2.988161 3.756871 4.482189 5.610961 6.241518 2.587042 4.310265 4.446245 4.982576 3.248025 1.401520 5.392469 0.000000 4.045198 4.013873 3.541913 2.738547 4.794825 5.451189 6.803573 2.524881 4.306880 3.598418 5.216211 3.499192 1.397475 6.205805 2.390977 0.000000 5.692031 10.126661 3.745624 5.384115 4.817576 5.270477 3.962943 5.043798 3.162770 4.598564 2.576483 5.518158 6.135633 1.532772 6.426202 7.217810 0.000000 2.684604 2.717262 4.309122 4.865704 5.820039 6.917122 7.622060 3.865999 5.557020 5.540369 6.089888 4.513470 2.439831 6.515278 1.392567 2.775253 7.663002 0.000000 4.542499 2.727257 4.715640 4.121749 6.066343 6.785757 8.093332 3.825124 5.555228 4.879050 6.286014 4.699430 2.440218 7.211727 2.782072 1.390631 8.346119 2.419275 0.000000 4.304108 8.916254 3.020903 3.954037 1.352572 2.214997 1.320231 3.294230 3.418010 4.348857 4.473539 2.514995 4.579196 4.354385 4.980242 5.750343 4.000230 6.348617 6.975587 0.000000 3.988634 1.754892 5.008377 4.995474 6.485565 7.411494 8.435821 4.334174 6.070155 5.704091 6.652419 5.099625 2.802929 7.331003 2.397731 2.392439 8.526485 1.389742 1.389395 7.215421 0.000000 6.191792 10.212544 4.245670 4.210371 2.090931 1.322163 1.364413 4.243860 4.016688 4.518564 5.196711 3.485439 5.718292 5.411090 6.494656 6.581403 4.768059 7.854848 7.926624 2.096610 8.473664 0.000000 4.942816 8.646483 2.076000 2.719209 2.767031 2.979084 3.009777 2.808040 1.095312 2.152741 2.168423 3.338144 4.208689 2.817381 5.023668 5.072942 2.845544 6.348367 6.388166 2.785839 6.920374 3.063020 0.000000 5.272583 6.851973 2.760690 2.086708 4.654919 4.906094 5.862828 2.807116 2.176881 1.097651 2.705983 4.220187 3.299007 4.174189 4.396807 3.365098 5.101420 5.292306 4.463503 5.277778 5.304784 5.606078 3.056913 0.000000 6.134930 8.288352 3.243223 2.046695 4.075646 3.847239 4.974237 3.191806 2.201779 1.089446 3.138022 4.116467 4.257225 4.509225 5.485827 4.433204 4.908437 6.573686 5.714584 4.743787 6.655020 4.420902 2.412406 1.793604 0.000000 4.800969 7.488751 2.643562 3.814628 5.210315 5.794040 5.801298 3.700730 2.129215 2.765981 1.095218 5.032114 4.165206 2.166774 4.625036 4.804664 3.506859 5.553955 5.708108 5.221496 6.023916 6.082559 3.054148 2.457058 3.485669 0.000000 6.026122 9.067677 3.350996 4.140184 5.205093 5.435310 5.273947 4.383652 2.129827 2.837192 1.097475 5.463633 5.300934 2.169289 5.980645 5.927214 2.793864 7.066281 7.021734 5.102594 7.516501 5.441980 2.500734 2.944290 3.025717 1.765940 0.000000 4.251548 6.817529 3.357279 2.527320 2.070411 2.584083 4.241419 2.161950 4.076116 3.858756 5.525534 1.088948 2.870562 6.169339 3.744994 3.446254 6.476033 4.833705 4.602925 3.338937 5.178029 3.819156 4.063722 4.563209 4.333550 5.799298 6.184119 0.000000 2.742982 6.516985 2.841162 3.325625 2.067189 3.278362 3.958096 2.176906 4.006162 4.362106 5.213177 1.088600 2.669083 5.460272 2.891193 3.793655 5.823301 4.097345 4.784493 2.716205 4.893446 4.132541 4.065575 4.978474 5.095761 5.462419 6.086392 1.778281 0.000000 3.866325 8.198676 2.607201 4.751285 4.613489 5.503947 4.651241 4.012055 2.771569 4.181859 2.150867 4.752960 4.662451 1.094424 4.638414 5.818245 2.167193 5.744749 6.745396 4.027628 6.697091 5.462935 3.117546 4.405586 4.926839 2.505107 3.061386 5.787521 4.816778 0.000000 5.484238 9.230815 3.895879 5.682081 5.989068 6.640536 5.767352 5.283415 3.474869 4.716218 2.146183 6.217609 5.927958 1.095119 6.033893 6.876618 2.158037 7.021012 7.766859 5.427585 7.815675 6.473068 3.830489 4.744902 5.256520 2.417671 2.519279 7.183929 6.438430 1.753703 0.000000 4.905028 4.871836 3.783372 2.308222 4.778736 5.170058 6.762976 2.676280 4.225333 3.187648 5.241139 3.631571 2.131951 6.408581 3.367716 1.081963 7.319893 3.857189 2.144921 5.857885 3.375890 6.341022 4.914251 2.994536 3.820277 4.918169 5.785367 3.393827 4.191459 6.187001 7.113459 0.000000 5.997818 10.687035 4.525001 6.342567 5.484173 6.026472 4.415733 5.851003 4.159347 5.634996 3.517026 6.210838 6.860407 2.175365 6.968801 8.024002 1.093279 8.164496 9.092527 4.478004 9.138771 5.415905 3.851298 6.107620 5.990397 4.322814 3.783633 7.217641 6.363827 2.521384 2.473427 8.219011 0.000000 5.418506 10.016052 3.406397 4.903889 3.892201 4.297568 2.871218 4.549080 2.917047 4.337644 2.893363 4.768509 5.792187 2.195319 6.162137 6.912900 1.092694 7.481690 8.118498 3.006931 8.351114 3.718869 2.300419 5.039386 4.607027 3.903351 3.199293 5.698166 5.104130 2.529731 3.083773 6.975567 1.759675 0.000000 6.666094 10.841420 4.429466 5.742402 5.421661 5.637258 4.448725 5.653800 3.525563 4.774925 2.824889 6.193656 6.808582 2.180240 7.243933 7.769668 1.095277 8.474925 8.934120 4.709936 9.234069 5.055429 3.135701 5.258461 4.867808 3.790399 2.596934 7.069071 6.634396 3.081834 2.534031 7.743697 1.765509 1.766616 0.000000 2.790179 2.859570 5.005505 5.841655 6.499033 7.683204 8.173257 4.736117 6.310423 6.461912 6.713581 5.260684 3.415946 6.936167 2.150778 3.856309 8.088074 1.081064 3.399899 6.873195 2.152633 8.542304 7.078466 6.218025 7.519023 6.165766 7.735231 5.655191 4.675311 6.066353 7.362472 4.938235 8.464828 7.954707 8.966617 0.000000 5.624157 2.871192 5.622343 4.722656 6.891058 7.476714 8.945442 4.680794 6.312284 5.438948 7.031537 5.545567 3.419371 8.071089 3.864028 2.155931 9.214405 3.398667 1.081961 7.882046 2.149745 8.663605 7.146491 4.935840 6.153432 6.414895 7.667658 5.305760 5.720141 7.683531 8.593415 2.483583 10.007851 8.999271 9.730251 4.292800 0.000000 3.605049 8.602816 2.961841 4.415352 2.136784 3.240019 2.149576 3.461979 3.648178 4.761418 4.468750 2.833395 4.511586 4.077618 4.610963 5.816095 3.861053 5.937903 6.925980 1.078479 6.961620 3.155062 3.238003 5.552486 5.332467 5.117895 5.248573 3.805256 2.664795 3.521319 5.084658 6.110651 4.152127 3.014895 4.754300 6.319268 7.908506 0.000000 7.263502 11.167646 5.181624 4.933885 3.131562 2.100613 2.154760 5.175156 4.745323 5.127635 5.845433 4.475060 6.666758 6.097070 7.517598 7.432574 5.298856 8.870750 8.796862 3.137568 9.427388 1.079243 3.729743 6.222139 4.814447 6.782589 5.912214 4.676599 5.171780 6.286440 7.113839 7.081851 5.940712 4.288402 5.393304 9.587991 9.471035 4.167643 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4339372 0.1406257 0.1342447 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= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.64D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24521754782 -1817.24521755 1 1.811394157292e+03 -8.624429841951e+03 2.821575500778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.10% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.62D+02 6.00D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.56D+01 8.61D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 4.86D-01 7.44D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.39D-03 3.46D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 7.27D-06 2.49D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.41D-08 1.14D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.01D-11 2.86D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.66D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 742 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.236 -1.347 176.195 6.887 17.944 199.543 394.994 -2.941 264.407 8.958 47.235 335.551 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT125292.600S Sat Sep 4 17:45:14 2021 -5.60943047e-01 5.00033680e-01 -6.86899887e-01 2.94235594e+02 -1.34699505e+00 1.76195025e+02 6.88713184e+00 1.79436985e+01 1.99542600e+02 -0.0008 0.0019 0.0021 1.6976 2.1044 3.8916 28.9908 30.7913 40.8206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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0.1241021 -0.0532244 -0.108668 -0.0576707 -0.0496783 -0.0198933 -0.0328362 0.0060479 -0.0007227 -0.0142849 0.0100651 0.0547089 0.0062185 0.0616425 -0.0528547 0.0603676 -0.0455623 0.0416905 -0.1016995 0.1080544 -0.0458616 0.1247456 0.0033089 0.0236075 0.0085935 0.0598494 0.0292909 0.0217503 0.0335823 0.0534302 0.1109138 0.0312218 0.0487588 0.0343301 0.0502626 -0.0349229 0.0507424 -0.0381692 0.0217557 0.1189924 -0.0093189 0.0423147 -0.0021042 0.0596347 0.0528493 0.0384334 0.0634026 0.1139591 0.1131771 0.016955 0.0321504 -0.0009261 0.000265 0.0421376 0.0313369 0.04912 0.0860936 185.9670784|-34.5299427|279.5836819|-22.0003335|11.9785877|204.422459 0.000000028 0.000001924 -0.000000286 0.000000578 0.000000005 -0.000000500 -0.000001817 0.000000758 0.000003935 0.000004425 0.000007586 0.000004115 -0.000000614 -0.000005204 -0.000004308 0.000002196 0.000000557 0.000008525 -0.000004146 -0.000001091 -0.000002547 0.000006786 -0.000006543 -0.000005968 -0.000006288 -0.000002517 -0.000003813 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-0.000000569 0.000000357 0.000000571 -0.000000101 -0.000001273 0.000000638 0.000000401 -0.000000979 0.000000184 0.000001377 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF86/o #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 propiconazole_RR CONF86 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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 624 A 602 A 602 962 624 89 89 2174.2641116237 39 39 39 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 -0.0491452907 0.000000 5.383287 0.000000 3.018818 6.717241 0.000000 4.591677 6.699794 2.278919 0.000000 4.279912 8.205486 2.788502 2.960563 0.000000 5.597551 9.134918 3.700989 3.200113 1.359560 0.000000 5.589463 10.157893 3.973046 4.653979 2.194039 2.265993 0.000000 3.197614 6.089012 1.417677 1.418085 2.478618 3.305135 4.315096 0.000000 4.438385 7.761021 1.445673 2.307147 3.236170 3.674551 3.934154 2.327914 0.000000 5.114054 7.361023 2.296879 1.430279 3.701509 3.845483 4.846917 2.303605 1.522663 0.000000 4.942460 8.221058 2.414395 3.669306 4.597501 5.080149 4.886102 3.598818 1.517698 2.582484 0.000000 3.436782 6.803017 2.452430 2.387888 1.447570 2.458287 3.596379 1.549328 3.336858 3.490600 4.712140 0.000000 2.775519 4.557787 2.408642 2.437034 3.806207 4.712473 5.723348 1.532156 3.496543 3.278928 4.435103 2.533007 0.000000 4.836626 8.858817 2.970294 4.798210 4.901382 5.557338 4.723857 4.367625 2.558808 3.946475 1.536486 5.197686 5.182448 0.000000 1.762469 4.011090 2.988161 3.756871 4.482189 5.610961 6.241518 2.587042 4.310265 4.446245 4.982576 3.248025 1.401520 5.392469 0.000000 4.045198 4.013873 3.541913 2.738547 4.794825 5.451189 6.803573 2.524881 4.306880 3.598418 5.216211 3.499192 1.397475 6.205805 2.390977 0.000000 5.692031 10.126661 3.745624 5.384115 4.817576 5.270477 3.962943 5.043798 3.162770 4.598564 2.576483 5.518158 6.135633 1.532772 6.426202 7.217810 0.000000 2.684604 2.717262 4.309122 4.865704 5.820039 6.917122 7.622060 3.865999 5.557020 5.540369 6.089888 4.513470 2.439831 6.515278 1.392567 2.775253 7.663002 0.000000 4.542499 2.727257 4.715640 4.121749 6.066343 6.785757 8.093332 3.825124 5.555228 4.879050 6.286014 4.699430 2.440218 7.211727 2.782072 1.390631 8.346119 2.419275 0.000000 4.304108 8.916254 3.020903 3.954037 1.352572 2.214997 1.320231 3.294230 3.418010 4.348857 4.473539 2.514995 4.579196 4.354385 4.980242 5.750343 4.000230 6.348617 6.975587 0.000000 3.988634 1.754892 5.008377 4.995474 6.485565 7.411494 8.435821 4.334174 6.070155 5.704091 6.652419 5.099625 2.802929 7.331003 2.397731 2.392439 8.526485 1.389742 1.389395 7.215421 0.000000 6.191792 10.212544 4.245670 4.210371 2.090931 1.322163 1.364413 4.243860 4.016688 4.518564 5.196711 3.485439 5.718292 5.411090 6.494656 6.581403 4.768059 7.854848 7.926624 2.096610 8.473664 0.000000 4.942816 8.646483 2.076000 2.719209 2.767031 2.979084 3.009777 2.808040 1.095312 2.152741 2.168423 3.338144 4.208689 2.817381 5.023668 5.072942 2.845544 6.348367 6.388166 2.785839 6.920374 3.063020 0.000000 5.272583 6.851973 2.760690 2.086708 4.654919 4.906094 5.862828 2.807116 2.176881 1.097651 2.705983 4.220187 3.299007 4.174189 4.396807 3.365098 5.101420 5.292306 4.463503 5.277778 5.304784 5.606078 3.056913 0.000000 6.134930 8.288352 3.243223 2.046695 4.075646 3.847239 4.974237 3.191806 2.201779 1.089446 3.138022 4.116467 4.257225 4.509225 5.485827 4.433204 4.908437 6.573686 5.714584 4.743787 6.655020 4.420902 2.412406 1.793604 0.000000 4.800969 7.488751 2.643562 3.814628 5.210315 5.794040 5.801298 3.700730 2.129215 2.765981 1.095218 5.032114 4.165206 2.166774 4.625036 4.804664 3.506859 5.553955 5.708108 5.221496 6.023916 6.082559 3.054148 2.457058 3.485669 0.000000 6.026122 9.067677 3.350996 4.140184 5.205093 5.435310 5.273947 4.383652 2.129827 2.837192 1.097475 5.463633 5.300934 2.169289 5.980645 5.927214 2.793864 7.066281 7.021734 5.102594 7.516501 5.441980 2.500734 2.944290 3.025717 1.765940 0.000000 4.251548 6.817529 3.357279 2.527320 2.070411 2.584083 4.241419 2.161950 4.076116 3.858756 5.525534 1.088948 2.870562 6.169339 3.744994 3.446254 6.476033 4.833705 4.602925 3.338937 5.178029 3.819156 4.063722 4.563209 4.333550 5.799298 6.184119 0.000000 2.742982 6.516985 2.841162 3.325625 2.067189 3.278362 3.958096 2.176906 4.006162 4.362106 5.213177 1.088600 2.669083 5.460272 2.891193 3.793655 5.823301 4.097345 4.784493 2.716205 4.893446 4.132541 4.065575 4.978474 5.095761 5.462419 6.086392 1.778281 0.000000 3.866325 8.198676 2.607201 4.751285 4.613489 5.503947 4.651241 4.012055 2.771569 4.181859 2.150867 4.752960 4.662451 1.094424 4.638414 5.818245 2.167193 5.744749 6.745396 4.027628 6.697091 5.462935 3.117546 4.405586 4.926839 2.505107 3.061386 5.787521 4.816778 0.000000 5.484238 9.230815 3.895879 5.682081 5.989068 6.640536 5.767352 5.283415 3.474869 4.716218 2.146183 6.217609 5.927958 1.095119 6.033893 6.876618 2.158037 7.021012 7.766859 5.427585 7.815675 6.473068 3.830489 4.744902 5.256520 2.417671 2.519279 7.183929 6.438430 1.753703 0.000000 4.905028 4.871836 3.783372 2.308222 4.778736 5.170058 6.762976 2.676280 4.225333 3.187648 5.241139 3.631571 2.131951 6.408581 3.367716 1.081963 7.319893 3.857189 2.144921 5.857885 3.375890 6.341022 4.914251 2.994536 3.820277 4.918169 5.785367 3.393827 4.191459 6.187001 7.113459 0.000000 5.997818 10.687035 4.525001 6.342567 5.484173 6.026472 4.415733 5.851003 4.159347 5.634996 3.517026 6.210838 6.860407 2.175365 6.968801 8.024002 1.093279 8.164496 9.092527 4.478004 9.138771 5.415905 3.851298 6.107620 5.990397 4.322814 3.783633 7.217641 6.363827 2.521384 2.473427 8.219011 0.000000 5.418506 10.016052 3.406397 4.903889 3.892201 4.297568 2.871218 4.549080 2.917047 4.337644 2.893363 4.768509 5.792187 2.195319 6.162137 6.912900 1.092694 7.481690 8.118498 3.006931 8.351114 3.718869 2.300419 5.039386 4.607027 3.903351 3.199293 5.698166 5.104130 2.529731 3.083773 6.975567 1.759675 0.000000 6.666094 10.841420 4.429466 5.742402 5.421661 5.637258 4.448725 5.653800 3.525563 4.774925 2.824889 6.193656 6.808582 2.180240 7.243933 7.769668 1.095277 8.474925 8.934120 4.709936 9.234069 5.055429 3.135701 5.258461 4.867808 3.790399 2.596934 7.069071 6.634396 3.081834 2.534031 7.743697 1.765509 1.766616 0.000000 2.790179 2.859570 5.005505 5.841655 6.499033 7.683204 8.173257 4.736117 6.310423 6.461912 6.713581 5.260684 3.415946 6.936167 2.150778 3.856309 8.088074 1.081064 3.399899 6.873195 2.152633 8.542304 7.078466 6.218025 7.519023 6.165766 7.735231 5.655191 4.675311 6.066353 7.362472 4.938235 8.464828 7.954707 8.966617 0.000000 5.624157 2.871192 5.622343 4.722656 6.891058 7.476714 8.945442 4.680794 6.312284 5.438948 7.031537 5.545567 3.419371 8.071089 3.864028 2.155931 9.214405 3.398667 1.081961 7.882046 2.149745 8.663605 7.146491 4.935840 6.153432 6.414895 7.667658 5.305760 5.720141 7.683531 8.593415 2.483583 10.007851 8.999271 9.730251 4.292800 0.000000 3.605049 8.602816 2.961841 4.415352 2.136784 3.240019 2.149576 3.461979 3.648178 4.761418 4.468750 2.833395 4.511586 4.077618 4.610963 5.816095 3.861053 5.937903 6.925980 1.078479 6.961620 3.155062 3.238003 5.552486 5.332467 5.117895 5.248573 3.805256 2.664795 3.521319 5.084658 6.110651 4.152127 3.014895 4.754300 6.319268 7.908506 0.000000 7.263502 11.167646 5.181624 4.933885 3.131562 2.100613 2.154760 5.175156 4.745323 5.127635 5.845433 4.475060 6.666758 6.097070 7.517598 7.432574 5.298856 8.870750 8.796862 3.137568 9.427388 1.079243 3.729743 6.222139 4.814447 6.782589 5.912214 4.676599 5.171780 6.286440 7.113839 7.081851 5.940712 4.288402 5.393304 9.587991 9.471035 4.167643 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4339372 0.1406257 0.1342447 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= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.64D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24521754781 -1817.24521755 1 1.811394158742e+03 -8.624429845894e+03 2.821575503271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT900.200S Sat Sep 4 17:46:15 2021 GINC-COPERNICIO PAULAPLA 04-Sep-2021 0 Wavefunction propiconazole_RR CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2452175 RMSD=7.966e-09 Dipole=-0.3352172,-0.6210893,-0.7337555 Quadrupole=3.7829131,-9.4979623,5.7150491,-1.8303137,3.2111911,-4.4918807 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.0640708512 -1.5219718313 2.1115620714 0 1.8259258978 -5.6343540817 -0.8032290059 0 -0.8837300182 0.4609714244 -0.0119622233 0 0.5097912942 0.8634129512 -1.7696905028 0 0.9959893985 2.3851343886 0.7228798206 0 1.2915410739 3.454790618 -0.0625424656 0 -0.1755452894 4.0393388738 1.5624755364 0 0.4445750387 0.2868526799 -0.4757467242 0 -1.5843346083 1.3362139451 -0.9246912922 0 -0.8290927745 1.0829072341 -2.2223612376 0 -3.0589032625 0.9769747199 -0.9239203025 0 1.4588437261 1.0488733882 0.4136357491 0 0.7788771396 -1.2078948425 -0.5141382686 0 -3.7378535345 1.1455612791 0.444068591 0 0.5850592133 -2.0755353089 0.5693252512 0 1.32249772 -1.7502831825 -1.6817115564 0 -3.8123655594 2.5963442655 0.9330127577 0 0.9007974419 -3.4293579328 0.4873675212 0 1.6486246262 -3.0978349755 -1.7894154332 0 0.1144117337 2.7566286119 1.6790506644 0 1.4291542587 -3.9281905702 -0.6972796019 0 0.5709384079 4.4185601381 0.4851746591 0 -1.4302570462 2.3731790266 -0.6074012776 0 -1.2120183505 0.1939600008 -2.7400277394 0 -0.8174255086 1.9363454581 -2.8994126552 0 -3.155594088 -0.0613443267 -1.2586536773 0 -3.5616558242 1.6077994109 -1.6680643944 0 2.4057040806 1.1239224625 -0.1189338203 0 1.6096048545 0.5131122297 1.3492007103 0 -3.2039935696 0.530426399 1.1750726166 0 -4.750715112 0.735041352 0.3742865406 0 1.4851725762 -1.0885905835 -2.5221545157 0 -4.3580939557 2.6590277438 1.8782699799 0 -2.8237025713 3.0303107794 1.1009357502 0 -4.3347216754 3.2291228998 0.2075010407 0 0.7356921557 -4.0797745735 1.334950725 0 2.0654258351 -3.4965198273 -2.7048204939 0 -0.2826002917 2.0644944845 2.4046181534 0 0.5890575273 5.4275596956 0.1026077201 Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF86/o #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 propiconazole_RR CONF86 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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 624 A 602 A 602 962 624 89 89 2174.2641116237 39 39 39 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 -0.0491452907 0.000000 5.383287 0.000000 3.018818 6.717241 0.000000 4.591677 6.699794 2.278919 0.000000 4.279912 8.205486 2.788502 2.960563 0.000000 5.597551 9.134918 3.700989 3.200113 1.359560 0.000000 5.589463 10.157893 3.973046 4.653979 2.194039 2.265993 0.000000 3.197614 6.089012 1.417677 1.418085 2.478618 3.305135 4.315096 0.000000 4.438385 7.761021 1.445673 2.307147 3.236170 3.674551 3.934154 2.327914 0.000000 5.114054 7.361023 2.296879 1.430279 3.701509 3.845483 4.846917 2.303605 1.522663 0.000000 4.942460 8.221058 2.414395 3.669306 4.597501 5.080149 4.886102 3.598818 1.517698 2.582484 0.000000 3.436782 6.803017 2.452430 2.387888 1.447570 2.458287 3.596379 1.549328 3.336858 3.490600 4.712140 0.000000 2.775519 4.557787 2.408642 2.437034 3.806207 4.712473 5.723348 1.532156 3.496543 3.278928 4.435103 2.533007 0.000000 4.836626 8.858817 2.970294 4.798210 4.901382 5.557338 4.723857 4.367625 2.558808 3.946475 1.536486 5.197686 5.182448 0.000000 1.762469 4.011090 2.988161 3.756871 4.482189 5.610961 6.241518 2.587042 4.310265 4.446245 4.982576 3.248025 1.401520 5.392469 0.000000 4.045198 4.013873 3.541913 2.738547 4.794825 5.451189 6.803573 2.524881 4.306880 3.598418 5.216211 3.499192 1.397475 6.205805 2.390977 0.000000 5.692031 10.126661 3.745624 5.384115 4.817576 5.270477 3.962943 5.043798 3.162770 4.598564 2.576483 5.518158 6.135633 1.532772 6.426202 7.217810 0.000000 2.684604 2.717262 4.309122 4.865704 5.820039 6.917122 7.622060 3.865999 5.557020 5.540369 6.089888 4.513470 2.439831 6.515278 1.392567 2.775253 7.663002 0.000000 4.542499 2.727257 4.715640 4.121749 6.066343 6.785757 8.093332 3.825124 5.555228 4.879050 6.286014 4.699430 2.440218 7.211727 2.782072 1.390631 8.346119 2.419275 0.000000 4.304108 8.916254 3.020903 3.954037 1.352572 2.214997 1.320231 3.294230 3.418010 4.348857 4.473539 2.514995 4.579196 4.354385 4.980242 5.750343 4.000230 6.348617 6.975587 0.000000 3.988634 1.754892 5.008377 4.995474 6.485565 7.411494 8.435821 4.334174 6.070155 5.704091 6.652419 5.099625 2.802929 7.331003 2.397731 2.392439 8.526485 1.389742 1.389395 7.215421 0.000000 6.191792 10.212544 4.245670 4.210371 2.090931 1.322163 1.364413 4.243860 4.016688 4.518564 5.196711 3.485439 5.718292 5.411090 6.494656 6.581403 4.768059 7.854848 7.926624 2.096610 8.473664 0.000000 4.942816 8.646483 2.076000 2.719209 2.767031 2.979084 3.009777 2.808040 1.095312 2.152741 2.168423 3.338144 4.208689 2.817381 5.023668 5.072942 2.845544 6.348367 6.388166 2.785839 6.920374 3.063020 0.000000 5.272583 6.851973 2.760690 2.086708 4.654919 4.906094 5.862828 2.807116 2.176881 1.097651 2.705983 4.220187 3.299007 4.174189 4.396807 3.365098 5.101420 5.292306 4.463503 5.277778 5.304784 5.606078 3.056913 0.000000 6.134930 8.288352 3.243223 2.046695 4.075646 3.847239 4.974237 3.191806 2.201779 1.089446 3.138022 4.116467 4.257225 4.509225 5.485827 4.433204 4.908437 6.573686 5.714584 4.743787 6.655020 4.420902 2.412406 1.793604 0.000000 4.800969 7.488751 2.643562 3.814628 5.210315 5.794040 5.801298 3.700730 2.129215 2.765981 1.095218 5.032114 4.165206 2.166774 4.625036 4.804664 3.506859 5.553955 5.708108 5.221496 6.023916 6.082559 3.054148 2.457058 3.485669 0.000000 6.026122 9.067677 3.350996 4.140184 5.205093 5.435310 5.273947 4.383652 2.129827 2.837192 1.097475 5.463633 5.300934 2.169289 5.980645 5.927214 2.793864 7.066281 7.021734 5.102594 7.516501 5.441980 2.500734 2.944290 3.025717 1.765940 0.000000 4.251548 6.817529 3.357279 2.527320 2.070411 2.584083 4.241419 2.161950 4.076116 3.858756 5.525534 1.088948 2.870562 6.169339 3.744994 3.446254 6.476033 4.833705 4.602925 3.338937 5.178029 3.819156 4.063722 4.563209 4.333550 5.799298 6.184119 0.000000 2.742982 6.516985 2.841162 3.325625 2.067189 3.278362 3.958096 2.176906 4.006162 4.362106 5.213177 1.088600 2.669083 5.460272 2.891193 3.793655 5.823301 4.097345 4.784493 2.716205 4.893446 4.132541 4.065575 4.978474 5.095761 5.462419 6.086392 1.778281 0.000000 3.866325 8.198676 2.607201 4.751285 4.613489 5.503947 4.651241 4.012055 2.771569 4.181859 2.150867 4.752960 4.662451 1.094424 4.638414 5.818245 2.167193 5.744749 6.745396 4.027628 6.697091 5.462935 3.117546 4.405586 4.926839 2.505107 3.061386 5.787521 4.816778 0.000000 5.484238 9.230815 3.895879 5.682081 5.989068 6.640536 5.767352 5.283415 3.474869 4.716218 2.146183 6.217609 5.927958 1.095119 6.033893 6.876618 2.158037 7.021012 7.766859 5.427585 7.815675 6.473068 3.830489 4.744902 5.256520 2.417671 2.519279 7.183929 6.438430 1.753703 0.000000 4.905028 4.871836 3.783372 2.308222 4.778736 5.170058 6.762976 2.676280 4.225333 3.187648 5.241139 3.631571 2.131951 6.408581 3.367716 1.081963 7.319893 3.857189 2.144921 5.857885 3.375890 6.341022 4.914251 2.994536 3.820277 4.918169 5.785367 3.393827 4.191459 6.187001 7.113459 0.000000 5.997818 10.687035 4.525001 6.342567 5.484173 6.026472 4.415733 5.851003 4.159347 5.634996 3.517026 6.210838 6.860407 2.175365 6.968801 8.024002 1.093279 8.164496 9.092527 4.478004 9.138771 5.415905 3.851298 6.107620 5.990397 4.322814 3.783633 7.217641 6.363827 2.521384 2.473427 8.219011 0.000000 5.418506 10.016052 3.406397 4.903889 3.892201 4.297568 2.871218 4.549080 2.917047 4.337644 2.893363 4.768509 5.792187 2.195319 6.162137 6.912900 1.092694 7.481690 8.118498 3.006931 8.351114 3.718869 2.300419 5.039386 4.607027 3.903351 3.199293 5.698166 5.104130 2.529731 3.083773 6.975567 1.759675 0.000000 6.666094 10.841420 4.429466 5.742402 5.421661 5.637258 4.448725 5.653800 3.525563 4.774925 2.824889 6.193656 6.808582 2.180240 7.243933 7.769668 1.095277 8.474925 8.934120 4.709936 9.234069 5.055429 3.135701 5.258461 4.867808 3.790399 2.596934 7.069071 6.634396 3.081834 2.534031 7.743697 1.765509 1.766616 0.000000 2.790179 2.859570 5.005505 5.841655 6.499033 7.683204 8.173257 4.736117 6.310423 6.461912 6.713581 5.260684 3.415946 6.936167 2.150778 3.856309 8.088074 1.081064 3.399899 6.873195 2.152633 8.542304 7.078466 6.218025 7.519023 6.165766 7.735231 5.655191 4.675311 6.066353 7.362472 4.938235 8.464828 7.954707 8.966617 0.000000 5.624157 2.871192 5.622343 4.722656 6.891058 7.476714 8.945442 4.680794 6.312284 5.438948 7.031537 5.545567 3.419371 8.071089 3.864028 2.155931 9.214405 3.398667 1.081961 7.882046 2.149745 8.663605 7.146491 4.935840 6.153432 6.414895 7.667658 5.305760 5.720141 7.683531 8.593415 2.483583 10.007851 8.999271 9.730251 4.292800 0.000000 3.605049 8.602816 2.961841 4.415352 2.136784 3.240019 2.149576 3.461979 3.648178 4.761418 4.468750 2.833395 4.511586 4.077618 4.610963 5.816095 3.861053 5.937903 6.925980 1.078479 6.961620 3.155062 3.238003 5.552486 5.332467 5.117895 5.248573 3.805256 2.664795 3.521319 5.084658 6.110651 4.152127 3.014895 4.754300 6.319268 7.908506 0.000000 7.263502 11.167646 5.181624 4.933885 3.131562 2.100613 2.154760 5.175156 4.745323 5.127635 5.845433 4.475060 6.666758 6.097070 7.517598 7.432574 5.298856 8.870750 8.796862 3.137568 9.427388 1.079243 3.729743 6.222139 4.814447 6.782589 5.912214 4.676599 5.171780 6.286440 7.113839 7.081851 5.940712 4.288402 5.393304 9.587991 9.471035 4.167643 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4339372 0.1406257 0.1342447 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= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.64D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24521754781 -1817.24521755 1 1.811394158742e+03 -8.624429845894e+03 2.821575503271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 4.9797 248.98 0.0034 0.000 86 90 0.12312 87 90 0.39312 88 91 0.17526 89 91 0.53404 -1817.06221786 2 Singlet-A 5.3874 230.14 0.0944 0.000 86 90 0.15153 87 90 -0.11619 87 91 -0.12851 88 90 -0.29528 89 90 0.56611 3 Singlet-A 5.5258 224.37 0.0262 0.000 85 90 0.10575 86 90 -0.24892 86 91 -0.17648 87 90 0.18628 88 90 0.34483 88 91 0.39902 89 90 0.16060 89 91 -0.20196 4 Singlet-A 5.5320 224.12 0.0177 0.000 86 90 0.23903 86 91 -0.17585 87 91 0.31729 88 90 -0.24413 88 91 0.38378 89 90 -0.25434 89 91 -0.10092 5 Singlet-A 5.7132 217.01 0.0050 0.000 85 90 -0.16526 86 90 0.47263 87 90 -0.15390 87 91 -0.17896 88 90 0.41953 6 Singlet-A 5.7656 215.04 0.0103 0.000 85 91 -0.17695 86 91 0.53789 87 91 -0.18978 88 91 0.26436 89 91 -0.18572 7 Singlet-A 5.7805 214.49 0.0011 0.000 88 92 0.19764 89 92 0.61520 89 93 0.22596 8 Singlet-A 5.9040 210.00 0.0013 0.000 85 90 0.53199 85 91 -0.18897 85 92 0.16451 85 93 -0.25100 86 90 0.16871 86 93 -0.11706 9 Singlet-A 6.0389 205.31 0.0003 0.000 84 90 -0.14581 84 91 -0.10093 85 90 0.27854 85 91 0.57107 86 90 0.10124 86 91 0.17748 10 Singlet-A 6.0813 203.88 0.0134 0.000 84 90 0.54528 84 91 -0.23140 85 91 0.17263 85 92 0.10331 85 93 -0.15604 87 91 -0.13784 PT59791.800S Sat Sep 4 18:49:10 2021 GINC-COPERNICIO PAULAPLA 04-Sep-2021 0 Electronic spectrum propiconazole_RR CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2452175 RMSD=8.231e-09 PG=C01[X(C15H17Cl2N3O2)] 0 -0.0640708512 -1.5219718313 2.1115620714 0 1.8259258978 -5.6343540817 -0.8032290059 0 -0.8837300182 0.4609714244 -0.0119622233 0 0.5097912942 0.8634129512 -1.7696905028 0 0.9959893985 2.3851343886 0.7228798206 0 1.2915410739 3.454790618 -0.0625424656 0 -0.1755452894 4.0393388738 1.5624755364 0 0.4445750387 0.2868526799 -0.4757467242 0 -1.5843346083 1.3362139451 -0.9246912922 0 -0.8290927745 1.0829072341 -2.2223612376 0 -3.0589032625 0.9769747199 -0.9239203025 0 1.4588437261 1.0488733882 0.4136357491 0 0.7788771396 -1.2078948425 -0.5141382686 0 -3.7378535345 1.1455612791 0.444068591 0 0.5850592133 -2.0755353089 0.5693252512 0 1.32249772 -1.7502831825 -1.6817115564 0 -3.8123655594 2.5963442655 0.9330127577 0 0.9007974419 -3.4293579328 0.4873675212 0 1.6486246262 -3.0978349755 -1.7894154332 0 0.1144117337 2.7566286119 1.6790506644 0 1.4291542587 -3.9281905702 -0.6972796019 0 0.5709384079 4.4185601381 0.4851746591 0 -1.4302570462 2.3731790266 -0.6074012776 0 -1.2120183505 0.1939600008 -2.7400277394 0 -0.8174255086 1.9363454581 -2.8994126552 0 -3.155594088 -0.0613443267 -1.2586536773 0 -3.5616558242 1.6077994109 -1.6680643944 0 2.4057040806 1.1239224625 -0.1189338203 0 1.6096048545 0.5131122297 1.3492007103 0 -3.2039935696 0.530426399 1.1750726166 0 -4.750715112 0.735041352 0.3742865406 0 1.4851725762 -1.0885905835 -2.5221545157 0 -4.3580939557 2.6590277438 1.8782699799 0 -2.8237025713 3.0303107794 1.1009357502 0 -4.3347216754 3.2291228998 0.2075010407 0 0.7356921557 -4.0797745735 1.334950725 0 2.0654258351 -3.4965198273 -2.7048204939 0 -0.2826002917 2.0644944845 2.4046181534 0 0.5890575273 5.4275596956 0.1026077201 Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF86/o #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 propiconazole_RR CONF86 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2174.2641116237 39 39 39 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 -0.0491452907 0.000000 5.383287 0.000000 3.018818 6.717241 0.000000 4.591677 6.699794 2.278919 0.000000 4.279912 8.205486 2.788502 2.960563 0.000000 5.597551 9.134918 3.700989 3.200113 1.359560 0.000000 5.589463 10.157893 3.973046 4.653979 2.194039 2.265993 0.000000 3.197614 6.089012 1.417677 1.418085 2.478618 3.305135 4.315096 0.000000 4.438385 7.761021 1.445673 2.307147 3.236170 3.674551 3.934154 2.327914 0.000000 5.114054 7.361023 2.296879 1.430279 3.701509 3.845483 4.846917 2.303605 1.522663 0.000000 4.942460 8.221058 2.414395 3.669306 4.597501 5.080149 4.886102 3.598818 1.517698 2.582484 0.000000 3.436782 6.803017 2.452430 2.387888 1.447570 2.458287 3.596379 1.549328 3.336858 3.490600 4.712140 0.000000 2.775519 4.557787 2.408642 2.437034 3.806207 4.712473 5.723348 1.532156 3.496543 3.278928 4.435103 2.533007 0.000000 4.836626 8.858817 2.970294 4.798210 4.901382 5.557338 4.723857 4.367625 2.558808 3.946475 1.536486 5.197686 5.182448 0.000000 1.762469 4.011090 2.988161 3.756871 4.482189 5.610961 6.241518 2.587042 4.310265 4.446245 4.982576 3.248025 1.401520 5.392469 0.000000 4.045198 4.013873 3.541913 2.738547 4.794825 5.451189 6.803573 2.524881 4.306880 3.598418 5.216211 3.499192 1.397475 6.205805 2.390977 0.000000 5.692031 10.126661 3.745624 5.384115 4.817576 5.270477 3.962943 5.043798 3.162770 4.598564 2.576483 5.518158 6.135633 1.532772 6.426202 7.217810 0.000000 2.684604 2.717262 4.309122 4.865704 5.820039 6.917122 7.622060 3.865999 5.557020 5.540369 6.089888 4.513470 2.439831 6.515278 1.392567 2.775253 7.663002 0.000000 4.542499 2.727257 4.715640 4.121749 6.066343 6.785757 8.093332 3.825124 5.555228 4.879050 6.286014 4.699430 2.440218 7.211727 2.782072 1.390631 8.346119 2.419275 0.000000 4.304108 8.916254 3.020903 3.954037 1.352572 2.214997 1.320231 3.294230 3.418010 4.348857 4.473539 2.514995 4.579196 4.354385 4.980242 5.750343 4.000230 6.348617 6.975587 0.000000 3.988634 1.754892 5.008377 4.995474 6.485565 7.411494 8.435821 4.334174 6.070155 5.704091 6.652419 5.099625 2.802929 7.331003 2.397731 2.392439 8.526485 1.389742 1.389395 7.215421 0.000000 6.191792 10.212544 4.245670 4.210371 2.090931 1.322163 1.364413 4.243860 4.016688 4.518564 5.196711 3.485439 5.718292 5.411090 6.494656 6.581403 4.768059 7.854848 7.926624 2.096610 8.473664 0.000000 4.942816 8.646483 2.076000 2.719209 2.767031 2.979084 3.009777 2.808040 1.095312 2.152741 2.168423 3.338144 4.208689 2.817381 5.023668 5.072942 2.845544 6.348367 6.388166 2.785839 6.920374 3.063020 0.000000 5.272583 6.851973 2.760690 2.086708 4.654919 4.906094 5.862828 2.807116 2.176881 1.097651 2.705983 4.220187 3.299007 4.174189 4.396807 3.365098 5.101420 5.292306 4.463503 5.277778 5.304784 5.606078 3.056913 0.000000 6.134930 8.288352 3.243223 2.046695 4.075646 3.847239 4.974237 3.191806 2.201779 1.089446 3.138022 4.116467 4.257225 4.509225 5.485827 4.433204 4.908437 6.573686 5.714584 4.743787 6.655020 4.420902 2.412406 1.793604 0.000000 4.800969 7.488751 2.643562 3.814628 5.210315 5.794040 5.801298 3.700730 2.129215 2.765981 1.095218 5.032114 4.165206 2.166774 4.625036 4.804664 3.506859 5.553955 5.708108 5.221496 6.023916 6.082559 3.054148 2.457058 3.485669 0.000000 6.026122 9.067677 3.350996 4.140184 5.205093 5.435310 5.273947 4.383652 2.129827 2.837192 1.097475 5.463633 5.300934 2.169289 5.980645 5.927214 2.793864 7.066281 7.021734 5.102594 7.516501 5.441980 2.500734 2.944290 3.025717 1.765940 0.000000 4.251548 6.817529 3.357279 2.527320 2.070411 2.584083 4.241419 2.161950 4.076116 3.858756 5.525534 1.088948 2.870562 6.169339 3.744994 3.446254 6.476033 4.833705 4.602925 3.338937 5.178029 3.819156 4.063722 4.563209 4.333550 5.799298 6.184119 0.000000 2.742982 6.516985 2.841162 3.325625 2.067189 3.278362 3.958096 2.176906 4.006162 4.362106 5.213177 1.088600 2.669083 5.460272 2.891193 3.793655 5.823301 4.097345 4.784493 2.716205 4.893446 4.132541 4.065575 4.978474 5.095761 5.462419 6.086392 1.778281 0.000000 3.866325 8.198676 2.607201 4.751285 4.613489 5.503947 4.651241 4.012055 2.771569 4.181859 2.150867 4.752960 4.662451 1.094424 4.638414 5.818245 2.167193 5.744749 6.745396 4.027628 6.697091 5.462935 3.117546 4.405586 4.926839 2.505107 3.061386 5.787521 4.816778 0.000000 5.484238 9.230815 3.895879 5.682081 5.989068 6.640536 5.767352 5.283415 3.474869 4.716218 2.146183 6.217609 5.927958 1.095119 6.033893 6.876618 2.158037 7.021012 7.766859 5.427585 7.815675 6.473068 3.830489 4.744902 5.256520 2.417671 2.519279 7.183929 6.438430 1.753703 0.000000 4.905028 4.871836 3.783372 2.308222 4.778736 5.170058 6.762976 2.676280 4.225333 3.187648 5.241139 3.631571 2.131951 6.408581 3.367716 1.081963 7.319893 3.857189 2.144921 5.857885 3.375890 6.341022 4.914251 2.994536 3.820277 4.918169 5.785367 3.393827 4.191459 6.187001 7.113459 0.000000 5.997818 10.687035 4.525001 6.342567 5.484173 6.026472 4.415733 5.851003 4.159347 5.634996 3.517026 6.210838 6.860407 2.175365 6.968801 8.024002 1.093279 8.164496 9.092527 4.478004 9.138771 5.415905 3.851298 6.107620 5.990397 4.322814 3.783633 7.217641 6.363827 2.521384 2.473427 8.219011 0.000000 5.418506 10.016052 3.406397 4.903889 3.892201 4.297568 2.871218 4.549080 2.917047 4.337644 2.893363 4.768509 5.792187 2.195319 6.162137 6.912900 1.092694 7.481690 8.118498 3.006931 8.351114 3.718869 2.300419 5.039386 4.607027 3.903351 3.199293 5.698166 5.104130 2.529731 3.083773 6.975567 1.759675 0.000000 6.666094 10.841420 4.429466 5.742402 5.421661 5.637258 4.448725 5.653800 3.525563 4.774925 2.824889 6.193656 6.808582 2.180240 7.243933 7.769668 1.095277 8.474925 8.934120 4.709936 9.234069 5.055429 3.135701 5.258461 4.867808 3.790399 2.596934 7.069071 6.634396 3.081834 2.534031 7.743697 1.765509 1.766616 0.000000 2.790179 2.859570 5.005505 5.841655 6.499033 7.683204 8.173257 4.736117 6.310423 6.461912 6.713581 5.260684 3.415946 6.936167 2.150778 3.856309 8.088074 1.081064 3.399899 6.873195 2.152633 8.542304 7.078466 6.218025 7.519023 6.165766 7.735231 5.655191 4.675311 6.066353 7.362472 4.938235 8.464828 7.954707 8.966617 0.000000 5.624157 2.871192 5.622343 4.722656 6.891058 7.476714 8.945442 4.680794 6.312284 5.438948 7.031537 5.545567 3.419371 8.071089 3.864028 2.155931 9.214405 3.398667 1.081961 7.882046 2.149745 8.663605 7.146491 4.935840 6.153432 6.414895 7.667658 5.305760 5.720141 7.683531 8.593415 2.483583 10.007851 8.999271 9.730251 4.292800 0.000000 3.605049 8.602816 2.961841 4.415352 2.136784 3.240019 2.149576 3.461979 3.648178 4.761418 4.468750 2.833395 4.511586 4.077618 4.610963 5.816095 3.861053 5.937903 6.925980 1.078479 6.961620 3.155062 3.238003 5.552486 5.332467 5.117895 5.248573 3.805256 2.664795 3.521319 5.084658 6.110651 4.152127 3.014895 4.754300 6.319268 7.908506 0.000000 7.263502 11.167646 5.181624 4.933885 3.131562 2.100613 2.154760 5.175156 4.745323 5.127635 5.845433 4.475060 6.666758 6.097070 7.517598 7.432574 5.298856 8.870750 8.796862 3.137568 9.427388 1.079243 3.729743 6.222139 4.814447 6.782589 5.912214 4.676599 5.171780 6.286440 7.113839 7.081851 5.940712 4.288402 5.393304 9.587991 9.471035 4.167643 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4339372 0.1406257 0.1342447 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= 1027 RedAO= T EigKep= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.93D-07 NBFU= 1024 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= 1136 1136 1136 1136 1136 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24961504092 -1817.31698161939 -0.067366578466 -1817.31674548471 0.000236134679 -1817.31750537028 -0.000759885575 -1817.31753343200 -0.000028061714 -1817.31754113493 -0.000007702932 -1817.31754218274 -0.000001047808 -1817.31754224721 -0.000000064468 -1817.31754225939 -0.000000012183 -1817.31754226062 -0.000000001235 -1817.31754226096 -0.000000000334 -1817.31754226072 0.000000000241 -1817.31754226 12 1.811071973434e+03 -8.624576541173e+03 2.821972059145e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT53092.400S Sat Sep 4 19:44:52 2021 GINC-COPERNICIO PAULAPLA 04-Sep-2021 0 Single Point propiconazole_RR CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3175423 RMSD=9.151e-09 Dipole=-0.3256407,-0.6100475,-0.7107795 Quadrupole=3.8533169,-9.4016547,5.5483378,-1.713236,3.0601127,-4.3717707 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.0640708512 -1.5219718313 2.1115620714 0 1.8259258978 -5.6343540817 -0.8032290059 0 -0.8837300182 0.4609714244 -0.0119622233 0 0.5097912942 0.8634129512 -1.7696905028 0 0.9959893985 2.3851343886 0.7228798206 0 1.2915410739 3.454790618 -0.0625424656 0 -0.1755452894 4.0393388738 1.5624755364 0 0.4445750387 0.2868526799 -0.4757467242 0 -1.5843346083 1.3362139451 -0.9246912922 0 -0.8290927745 1.0829072341 -2.2223612376 0 -3.0589032625 0.9769747199 -0.9239203025 0 1.4588437261 1.0488733882 0.4136357491 0 0.7788771396 -1.2078948425 -0.5141382686 0 -3.7378535345 1.1455612791 0.444068591 0 0.5850592133 -2.0755353089 0.5693252512 0 1.32249772 -1.7502831825 -1.6817115564 0 -3.8123655594 2.5963442655 0.9330127577 0 0.9007974419 -3.4293579328 0.4873675212 0 1.6486246262 -3.0978349755 -1.7894154332 0 0.1144117337 2.7566286119 1.6790506644 0 1.4291542587 -3.9281905702 -0.6972796019 0 0.5709384079 4.4185601381 0.4851746591 0 -1.4302570462 2.3731790266 -0.6074012776 0 -1.2120183505 0.1939600008 -2.7400277394 0 -0.8174255086 1.9363454581 -2.8994126552 0 -3.155594088 -0.0613443267 -1.2586536773 0 -3.5616558242 1.6077994109 -1.6680643944 0 2.4057040806 1.1239224625 -0.1189338203 0 1.6096048545 0.5131122297 1.3492007103 0 -3.2039935696 0.530426399 1.1750726166 0 -4.750715112 0.735041352 0.3742865406 0 1.4851725762 -1.0885905835 -2.5221545157 0 -4.3580939557 2.6590277438 1.8782699799 0 -2.8237025713 3.0303107794 1.1009357502 0 -4.3347216754 3.2291228998 0.2075010407 0 0.7356921557 -4.0797745735 1.334950725 0 2.0654258351 -3.4965198273 -2.7048204939 0 -0.2826002917 2.0644944845 2.4046181534 0 0.5890575273 5.4275596956 0.1026077201