Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization prochloraz CONF439 gas EM64L-G16RevC.01 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 626 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H16Cl3N3O2)] C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 360.5383999999998 0 1 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2940676/Gau-3914.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940676/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF439/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization prochloraz CONF439 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 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 34.9688527 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 3 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 -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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7212 1.7197 1.7227 1.4299 1.3436 1.2082 1.4632 1.4555 1.3551 1.4188 1.378 1.3665 1.2954 1.3669 1.526 1.087 1.0905 1.5156 1.0895 1.0907 1.5203 1.0927 1.0926 1.091 1.095 1.0896 1.0908 1.0906 1.3937 1.393 1.359 1.0746 1.0786 1.3845 1.3845 1.0783 1.3845 1.0803 1.3846 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.5208 117.0102 125.7053 114.8974 130.448 122.7968 106.3447 105.6179 113.908 109.1228 108.6982 109.7345 108.9464 106.1358 115.0814 108.2671 109.5061 109.4344 107.6325 106.5966 115.3028 110.0343 106.6868 109.5227 109.7662 104.9979 108.9503 110.6773 109.8189 110.6712 108.681 108.0123 123.8379 118.8034 117.358 110.8694 111.8408 111.6254 107.343 106.8443 108.0807 121.0398 121.2797 117.6723 105.2997 122.7062 131.9258 111.9867 121.7228 126.2868 119.0255 119.2174 121.7475 118.704 119.5291 121.7598 110.726 121.6635 127.6068 118.7797 120.3434 120.8765 118.7817 120.3465 120.871 119.3652 119.3798 121.2541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 160.6359 38.7304 -80.4355 -91.0795 89.985 64.8788 -172.1217 -56.7883 -133.6284 -10.6288 104.7046 91.5015 -31.2744 -147.1254 -71.9894 165.2347 49.3837 -160.6485 19.043 1.1852 -179.1233 -132.0467 48.2457 39.5496 -140.1579 173.6507 -3.6712 1.0061 -176.3157 -174.9849 5.6796 -1.6404 179.024 1.5346 -179.1666 -0.8554 178.5 58.941 -65.5198 -178.9025 -63.7241 171.8151 58.4324 -179.5294 56.0097 -57.373 -64.3855 57.5238 175.9773 57.7639 179.6731 -61.8734 173.2293 -64.8615 53.5921 -174.3445 -54.5761 66.6599 -49.6169 70.1514 -168.6125 65.1656 -175.066 -53.8299 0.5256 -178.3378 179.4983 0.6349 -0.755 178.2725 -179.7251 -0.6976 -0.1232 -179.4307 176.8476 -2.4599 -179.3615 0.8689 -0.5002 179.7302 179.6429 -0.6948 0.6232 -179.7145 -179.9449 0.4123 -0.1766 -179.8195 179.885 -0.4723 0.2245 179.8673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 649 A 626 A 1007 649 2429.1184646899 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= 626 RedAO= T EigKep= 1.20D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.83D-07 NBFU= 624 Berny optimization. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00296 0.00546 0.00641 0.01326 0.01392 0.01532 0.01568 0.01926 0.02187 0.02209 0.02240 0.02250 0.02271 0.02291 0.02293 0.02293 0.02294 0.02296 0.02313 0.02415 0.02490 0.02570 0.02599 0.03360 0.03929 0.04560 0.04787 0.05138 0.05382 0.05510 0.05572 0.05633 0.05919 0.06015 0.06852 0.08810 0.09664 0.09762 0.11144 0.12698 0.13189 0.13590 0.14012 0.15545 0.15928 0.15980 0.15998 0.16000 0.16003 0.16030 0.16183 0.20074 0.22242 0.22560 0.23091 0.23499 0.23707 0.23968 0.24435 0.24680 0.24908 0.24974 0.24994 0.25089 0.25216 0.25702 0.27931 0.29814 0.30152 0.30437 0.30995 0.32546 0.33415 0.33465 0.34110 0.34417 0.34515 0.34596 0.34707 0.34724 0.34846 0.34923 0.35114 0.35302 0.35620 0.35732 0.35945 0.35953 0.36166 0.36298 0.36813 0.37589 0.38977 0.40926 0.42340 0.43637 0.44763 0.45634 0.47334 0.47632 0.48057 0.48332 0.49908 0.51370 0.53810 0.54408 0.58929 0.62824 0.67358 1.01294 -1.85164959e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.30861 3.30583 3.31274 2.74034 2.56879 2.30120 2.79910 2.77844 2.57668 2.70918 2.62758 2.60557 2.46987 2.61069 2.89849 2.05447 2.06218 2.87240 2.05852 2.06207 2.89086 2.06832 2.06967 2.06131 2.06952 2.06479 2.06689 2.06649 2.64978 2.64809 2.58194 2.02953 2.03772 2.62755 2.62780 2.03878 2.62720 2.04243 2.62714 2.04242 2.01182 2.04144 2.18585 1.99921 2.27638 2.14444 1.85609 1.84261 1.98586 1.89083 1.87593 1.92288 1.91184 1.87263 1.98786 1.88942 1.89733 1.91234 1.88617 1.88847 2.00740 1.91422 1.86189 1.91417 1.91849 1.83972 1.88461 1.91552 1.90387 1.92888 1.91951 1.91115 2.16241 2.07564 2.04511 1.93579 1.94183 1.94250 1.88015 1.87272 1.88805 2.11368 2.11796 2.05074 1.83968 2.12842 2.31413 1.95301 2.11363 2.21653 2.07989 2.07624 2.12704 2.07613 2.07996 2.12708 1.93295 2.12027 2.22990 2.06965 2.10164 2.11189 2.06989 2.10179 2.11151 2.08070 2.08053 2.12195 2.84381 0.74011 -1.35374 -1.58006 1.60587 1.15444 -2.98388 -0.96556 -2.36321 -0.21834 1.79998 1.54447 -0.58717 -2.63480 -1.26109 2.89046 0.84283 -2.76046 0.37324 0.01304 -3.13645 -2.30197 0.84710 0.70236 -2.43175 3.03753 -0.06263 0.01599 -3.08416 -3.06085 0.08635 -0.02802 3.11918 0.02741 -3.12020 -0.01665 3.11325 1.05077 -1.11612 -3.10028 -1.07645 3.03985 1.05569 -3.13251 0.98378 -1.00038 -1.13330 0.96201 3.07417 0.98566 3.08097 -1.09006 3.03973 -1.14815 0.96401 -3.04799 -0.95547 1.15160 -0.88108 1.21145 -2.96467 1.13387 -3.05679 -0.94972 0.03917 -3.09575 3.13808 0.00316 -0.04343 3.09297 3.14096 -0.00582 -0.00009 -3.12907 3.09373 -0.03524 -3.13527 0.00393 -0.00033 3.13887 -3.14124 -0.00070 0.00556 -3.13709 3.13998 -0.00001 0.00079 -3.13920 3.14066 -0.00254 0.00013 3.14012 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 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-0.00034 -0.00031 -0.00034 -0.00032 -0.00028 -0.00031 -0.00029 -0.00006 -0.00004 -0.00009 0.00001 0.00003 -0.00002 0.00003 0.00005 0.00001 0.00019 0.00020 0.00019 0.00022 0.00023 0.00022 0.00023 0.00024 0.00023 -0.00005 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00005 0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00001 3.30861 3.30584 3.31276 2.74028 2.56880 2.30120 2.79909 2.77841 2.57665 2.70918 2.62759 2.60556 2.46985 2.61070 2.89849 2.05446 2.06218 2.87242 2.05851 2.06207 2.89086 2.06832 2.06966 2.06132 2.06952 2.06478 2.06689 2.06650 2.64977 2.64808 2.58194 2.02953 2.03773 2.62756 2.62779 2.03878 2.62719 2.04242 2.62715 2.04242 2.01182 2.04148 2.18585 1.99918 2.27637 2.14445 1.85609 1.84262 1.98589 1.89081 1.87597 1.92285 1.91181 1.87263 1.98782 1.88945 1.89730 1.91241 1.88612 1.88848 2.00740 1.91423 1.86186 1.91419 1.91849 1.83971 1.88463 1.91556 1.90388 1.92880 1.91952 1.91114 2.16241 2.07564 2.04511 1.93579 1.94185 1.94251 1.88016 1.87271 1.88803 2.11368 2.11796 2.05074 1.83969 2.12841 2.31413 1.95301 2.11363 2.21653 2.07990 2.07623 2.12704 2.07612 2.07995 2.12710 1.93294 2.12026 2.22991 2.06964 2.10164 2.11190 2.06987 2.10181 2.11151 2.08070 2.08051 2.12197 2.84383 0.74019 -1.35369 -1.58021 1.60572 1.15439 -2.98395 -0.96563 -2.36321 -0.21837 1.79996 1.54440 -0.58733 -2.63497 -1.26119 2.89026 0.84261 -2.76020 0.37332 0.01335 -3.13632 -2.30223 0.84702 0.70206 -2.43188 3.03744 -0.06266 0.01595 -3.08415 -3.06077 0.08639 -0.02798 3.11918 0.02739 -3.12018 -0.01666 3.11326 1.05045 -1.11648 -3.10062 -1.07675 3.03951 1.05536 -3.13279 0.98348 -1.00067 -1.13336 0.96197 3.07408 0.98566 3.08099 -1.09008 3.03976 -1.14810 0.96401 -3.04781 -0.95527 1.15179 -0.88086 1.21168 -2.96445 1.13410 -3.05655 -0.94948 0.03912 -3.09574 3.13802 0.00316 -0.04343 3.09298 3.14096 -0.00581 -0.00006 -3.12906 3.09371 -0.03529 -3.13522 0.00397 -0.00035 3.13885 -3.14124 -0.00070 0.00555 -3.13710 3.13997 0.00000 0.00079 -3.13918 3.14068 -0.00254 0.00014 3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001322 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.258202e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7508 1.7494 1.753 1.4501 1.3593 1.2177 1.4812 1.4703 1.3635 1.4336 1.3905 1.3788 1.307 1.3815 1.5338 1.0872 1.0913 1.52 1.0893 1.0912 1.5298 1.0945 1.0952 1.0908 1.0951 1.0926 1.0938 1.0935 1.4022 1.4013 1.3663 1.074 1.0783 1.3904 1.3906 1.0789 1.3903 1.0808 1.3902 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.269 116.9659 125.2403 114.546 130.4271 122.8675 106.346 105.5738 113.7816 108.3365 107.4831 110.1727 109.5402 107.294 113.8959 108.2556 108.709 109.5688 108.0696 108.2014 115.0153 109.6766 106.6784 109.6737 109.9213 105.4079 107.9799 109.7511 109.0838 110.5167 109.9795 109.5006 123.8971 118.9254 117.176 110.9128 111.2588 111.2971 107.7249 107.2987 108.1773 121.1048 121.3502 117.4986 105.4061 121.9492 132.5899 111.8993 121.102 126.9978 119.1687 118.96 121.8702 118.9536 119.1728 121.873 110.7498 121.4824 127.7638 118.5825 120.4151 121.0023 118.5959 120.4236 120.9805 119.2155 119.2054 121.5791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 162.9383 42.4054 -77.5636 -90.5308 92.0094 66.1444 -170.9637 -55.3225 -135.4017 -12.5097 103.1315 88.4917 -33.6423 -150.9629 -72.2549 165.6112 48.2905 -158.1626 21.3853 0.747 -179.7051 -131.8934 48.5353 40.2421 -139.3292 174.0374 -3.5883 0.9162 -176.7095 -175.3738 4.9475 -1.6055 178.7158 1.5704 -178.7741 -0.9541 178.3758 60.2049 -63.9488 -177.6329 -61.6758 174.1705 60.4864 -179.4796 56.3667 -57.3174 -64.9334 55.119 176.1367 56.474 176.5264 -62.4559 174.1635 -65.784 55.2337 -174.6372 -54.7444 65.9818 -50.482 69.4109 -169.8629 64.9662 -175.1409 -54.4147 2.2441 -177.3735 179.7985 0.1808 -2.4882 177.2144 179.9637 -0.3336 -0.0053 -179.2825 177.258 -2.0192 -179.6376 0.2254 -0.0192 179.8438 -179.9796 -0.0403 0.3184 -179.7423 179.9076 -0.0006 0.0454 -179.8627 179.9465 -0.1453 0.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0512098414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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2.894735 2.756763 6.849776 1.073983 3.239754 6.818456 8.178227 2.237482 8.079614 9.269810 9.205974 2.453313 4.030690 4.715558 4.584255 4.290079 3.912871 5.570560 6.458694 3.722876 2.592629 2.184236 0.000000 3.328249 8.022773 8.188567 5.309295 2.757352 3.902265 2.144744 2.137116 4.512248 4.887965 5.923549 4.948389 2.729870 6.247715 5.550034 3.242160 1.078316 4.846010 6.855586 3.196632 5.663882 7.476819 6.940615 4.049650 4.770498 5.838867 5.092281 6.548372 6.471723 4.190181 5.904762 7.337423 5.921806 6.066334 4.216239 0.000000 6.224486 10.679344 11.574837 7.701441 5.420292 5.266622 3.248620 2.151593 5.117872 6.701697 5.766303 7.540463 4.633811 5.334750 8.386899 2.199144 3.165184 7.909147 9.786440 1.078877 8.914163 10.634843 10.224882 4.162443 5.869034 7.212774 6.931615 6.790409 5.990395 7.274186 8.561156 6.217092 5.330147 4.484070 2.754686 4.183898 0.000000 2.849224 5.614237 2.866858 4.552547 6.238429 6.297077 6.531992 7.061481 6.308692 6.436318 7.653724 5.290346 6.207447 8.891864 3.417330 7.639875 6.194682 2.150133 3.864873 7.894379 1.080807 3.407462 2.156118 6.365423 5.498688 7.016110 7.164941 7.790400 7.791925 4.808697 5.853327 9.791284 8.954676 9.083893 8.293479 5.516756 8.789113 0.000000 5.615338 2.853426 2.866204 4.554670 7.807346 7.438592 8.854756 10.209440 7.556494 6.728265 8.393295 5.308069 7.908439 9.776241 3.416666 9.979054 9.089031 3.864538 2.150341 10.720073 3.407320 1.080805 2.155858 8.185095 6.613830 6.875500 7.378718 7.950287 8.604692 5.416481 5.079608 10.371838 9.798158 10.395290 10.266259 8.524686 11.699995 4.302696 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3402864 0.1158664 0.0950108 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= 632 632 632 632 632 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2420.8344934091 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 -0.0517058768 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2393.5075570391 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 -0.0501268525 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2399.1542002110 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 -0.0500829981 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2414.2099936877 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 -0.0513325253 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2414.4487847440 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 -0.0513706638 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2412.9448893119 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 -0.0512831706 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2413.1191424957 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 -0.0512777464 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2413.2629128646 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 -0.0512909237 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2413.3480462685 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 -0.0513004052 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2413.1453655357 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 -0.0512868889 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2413.0551585559 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 -0.0512806392 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2413.0589967128 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 -0.0512822949 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= 626 RedAO= T EigKep= 1.25D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.71D-07 NBFU= 624 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= 632 631 631 632 632 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.27195697660 -2276.43962218900 -0.167665212397 -2276.79356287681 -0.353940687808 -2276.84208884023 -0.048525963420 -2276.87902149364 -0.036932653414 -2276.88005614621 -0.001034652571 -2276.88017485372 -0.000118707509 -2276.88018528581 -0.000010432093 -2276.88018680997 -0.000001524159 -2276.88018704074 -0.000000230764 -2276.88018704779 -0.000000007051 -2276.88018704912 -0.000000001331 -2276.88018704946 -0.000000000346 -2276.88018704932 0.000000000145 -2276.88018704954 -0.000000000217 -2276.88018704946 0.000000000080 -2276.88018705 16 2.270629747955e+03 -1.022638844812e+04 3.249811258270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.32337022e-01 1.80629156e+00 -6.84578992e-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 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 -0.009526281 0.009825969 0.004693324 -0.002811718 -0.014364002 -0.002736722 0.013837735 0.004364273 -0.001968371 -0.012068209 0.000200624 -0.006178291 0.009946833 -0.006258416 0.012667716 -0.000870699 -0.000677779 -0.000515395 0.000089265 -0.003207429 -0.001877189 0.001597100 0.014792304 0.003758198 -0.000559548 0.005425575 -0.007006440 -0.001118366 -0.009315649 -0.000420181 -0.000677803 -0.001675353 -0.003644395 -0.000661410 -0.004996924 0.009699262 -0.003582781 0.000628296 -0.004657033 -0.003601794 -0.000374949 0.001504468 0.006243570 0.001143257 0.000919526 -0.011119776 -0.003896429 -0.004055455 0.015791742 -0.001002204 0.004242127 0.004313957 -0.001448678 -0.002690338 0.002810943 0.004899827 -0.000560692 -0.011450780 0.005993169 -0.001522152 0.001609303 0.004787343 0.001365410 0.003859285 -0.003507491 -0.001274478 -0.006307876 -0.001885083 0.000614770 -0.000035356 0.000116898 0.001219427 0.002699791 -0.001288372 0.000394262 0.000725429 0.000497996 -0.001121545 0.000033021 0.001202647 0.001849688 0.000860802 -0.001179084 0.000081828 -0.000338498 0.000896072 -0.001634492 -0.000338080 0.002281440 -0.000692937 0.000846557 -0.000964677 -0.001277764 -0.001432517 -0.001409222 -0.001072772 0.001004065 -0.000463257 0.001795481 -0.000488861 0.001918802 0.000293516 0.001112736 -0.000192016 0.000234613 -0.000134552 -0.001431949 -0.000208435 -0.000622038 0.000369220 0.000054885 0.000054403 0.000516676 0.000000647 0.000310403 -0.000321427 -0.000274074 0.015791742 0.004692920 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.88406746212 -2276.88406857976 -0.000001117634 -2276.88406858196 -0.000000002205 -2276.88406858965 -0.000000007689 -2276.88406859041 -0.000000000759 -2276.88406859064 -0.000000000226 -2276.88406859042 0.000000000219 -2276.88406859042 -0.000000000008 -2276.88406859037 0.000000000053 -2276.88406859 9 2.269953158185e+03 -1.019376070337e+04 3.233915762175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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) PT107440.400S Thu Dec 9 16:18:13 2021 -4.18348778e-01 1.79243671e+00 -6.76195951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.8840686 1.856E-9 4.843E-6 12.4804691,-4.168692,-8.3117771,4.9105908,5.625546,-6.9743868 C01 [X(C15H16Cl3N3O2)] -0.4434867 -1.420469 -1.2769782 0.000002045 -0.000001151 -0.000001664 -0.000001079 0.000001621 -0.000001405 0.000003729 0.000000082 0.000000265 0.000000363 0.000005731 0.000005066 0.000010428 -0.000002199 -0.000003489 0.000007195 0.000009423 0.000005749 0.000011392 0.000000139 0.000001512 0.000008649 -0.000009938 0.000004575 0.000004164 -0.000007847 0.000006318 -0.000006596 0.000001442 -0.000004603 -0.000001550 0.000002728 -0.000001778 0.000007122 -0.000002901 -0.000010947 -0.000019836 -0.000014681 -0.000005825 0.000006347 -0.000000298 -0.000004555 -0.000002725 -0.000010564 -0.000000777 -0.000005612 -0.000000298 -0.000005788 -0.000008967 0.000004500 -0.000000889 -0.000006969 -0.000003514 0.000003808 0.000000273 0.000006099 0.000001467 -0.000003249 -0.000002945 0.000002095 0.000008740 0.000004846 -0.000001015 0.000001196 -0.000006605 -0.000002096 -0.000010340 0.000002611 0.000005038 -0.000000915 0.000002064 -0.000000349 -0.000000684 0.000002735 -0.000003031 -0.000001901 0.000000842 0.000003808 0.000000872 0.000000344 -0.000000419 -0.000003079 0.000003738 -0.000004868 0.000002592 0.000003432 0.000000985 -0.000004151 0.000001781 0.000005636 0.000002794 0.000002015 -0.000001017 -0.000000495 -0.000000367 0.000000948 -0.000001567 -0.000000493 0.000000685 -0.000001435 0.000004147 -0.000001326 0.000001040 0.000002907 0.000000846 0.000000885 -0.000000142 0.000002033 0.000001443 0.000000351 0.000002976 -0.000000111 -0.000001591 0.000001836 -0.000000007 0.000001958 0.000000195 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization prochloraz CONF439 gas EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization prochloraz CONF439 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 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF439/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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7508 1.7494 1.753 1.4501 1.3593 1.2177 1.4812 1.4703 1.3635 1.4336 1.3905 1.3788 1.307 1.3815 1.5338 1.0872 1.0913 1.52 1.0893 1.0912 1.5298 1.0945 1.0952 1.0908 1.0951 1.0926 1.0938 1.0935 1.4022 1.4013 1.3663 1.074 1.0783 1.3904 1.3906 1.0789 1.3903 1.0808 1.3902 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.269 116.9659 125.2403 114.546 130.4271 122.8675 106.346 105.5738 113.7816 108.3365 107.4831 110.1727 109.5402 107.294 113.8959 108.2556 108.709 109.5688 108.0696 108.2014 115.0153 109.6766 106.6784 109.6737 109.9213 105.4079 107.9799 109.7511 109.0838 110.5167 109.9795 109.5006 123.8971 118.9254 117.176 110.9128 111.2588 111.2971 107.7249 107.2987 108.1773 121.1048 121.3502 117.4986 105.4061 121.9492 132.5899 111.8993 121.102 126.9978 119.1687 118.96 121.8702 118.9536 119.1728 121.873 110.7498 121.4824 127.7638 118.5825 120.4151 121.0023 118.5959 120.4236 120.9805 119.2155 119.2054 121.5791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 162.9383 42.4054 -77.5636 -90.5308 92.0094 66.1444 -170.9637 -55.3225 -135.4017 -12.5097 103.1315 88.4917 -33.6423 -150.9629 -72.2549 165.6112 48.2905 -158.1626 21.3853 0.747 -179.7051 -131.8934 48.5353 40.2421 -139.3292 174.0374 -3.5883 0.9162 -176.7095 -175.3738 4.9475 -1.6055 178.7158 1.5704 -178.7741 -0.9541 178.3758 60.2049 -63.9488 -177.6329 -61.6758 174.1705 60.4864 -179.4796 56.3667 -57.3174 -64.9334 55.119 176.1367 56.474 176.5264 -62.4559 174.1635 -65.784 55.2337 -174.6372 -54.7444 65.9818 -50.482 69.4109 -169.8629 64.9662 -175.1409 -54.4147 2.2441 -177.3735 179.7985 0.1808 -2.4882 177.2144 179.9637 -0.3336 -0.0053 -179.2825 177.258 -2.0192 -179.6376 0.2254 -0.0192 179.8438 -179.9796 -0.0403 0.3184 -179.7423 179.9076 -0.0006 0.0454 -179.8627 179.9465 -0.1453 0.0076 179.9157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00243 0.00266 0.00380 0.00401 0.00552 0.00583 0.00947 0.01097 0.01240 0.01302 0.01683 0.01713 0.01845 0.02026 0.02076 0.02307 0.02417 0.02538 0.02683 0.02862 0.02960 0.03029 0.03469 0.03846 0.03917 0.04337 0.04435 0.04573 0.04640 0.04898 0.05132 0.05333 0.05950 0.06031 0.06314 0.07358 0.07559 0.08336 0.08654 0.09908 0.09961 0.10614 0.10835 0.11315 0.11468 0.11843 0.12095 0.12625 0.13404 0.13995 0.14585 0.15162 0.15820 0.15899 0.16119 0.16220 0.18323 0.18665 0.19586 0.20495 0.21674 0.22115 0.22302 0.22890 0.23438 0.23716 0.24249 0.24700 0.25553 0.25680 0.25925 0.26194 0.26717 0.28577 0.29546 0.30613 0.31530 0.32355 0.32560 0.32971 0.33149 0.33248 0.33375 0.33543 0.33828 0.33933 0.34218 0.34591 0.34826 0.35332 0.36495 0.36577 0.36788 0.36940 0.37257 0.37806 0.38190 0.39333 0.39812 0.42058 0.43125 0.43664 0.46058 0.46419 0.47013 0.49452 0.50094 0.53616 0.57809 0.62929 0.81351 Angle between quadratic step and forces= 75.37 degrees. 1 2 0.00029373 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.30861 3.30583 3.31274 2.74034 2.56879 2.30120 2.79910 2.77844 2.57668 2.70918 2.62758 2.60557 2.46987 2.61069 2.89849 2.05447 2.06218 2.87240 2.05852 2.06207 2.89086 2.06832 2.06967 2.06131 2.06952 2.06479 2.06689 2.06649 2.64978 2.64809 2.58194 2.02953 2.03772 2.62755 2.62780 2.03878 2.62720 2.04243 2.62714 2.04242 2.01182 2.04144 2.18585 1.99921 2.27638 2.14444 1.85609 1.84261 1.98586 1.89083 1.87593 1.92288 1.91184 1.87263 1.98786 1.88942 1.89733 1.91234 1.88617 1.88847 2.00740 1.91422 1.86189 1.91417 1.91849 1.83972 1.88461 1.91552 1.90387 1.92888 1.91951 1.91115 2.16241 2.07564 2.04511 1.93579 1.94183 1.94250 1.88015 1.87272 1.88805 2.11368 2.11796 2.05074 1.83968 2.12842 2.31413 1.95301 2.11363 2.21653 2.07989 2.07624 2.12704 2.07613 2.07996 2.12708 1.93295 2.12027 2.22990 2.06965 2.10164 2.11189 2.06989 2.10179 2.11151 2.08070 2.08053 2.12195 2.84381 0.74011 -1.35374 -1.58006 1.60587 1.15444 -2.98388 -0.96556 -2.36321 -0.21834 1.79998 1.54447 -0.58717 -2.63480 -1.26109 2.89046 0.84283 -2.76046 0.37324 0.01304 -3.13645 -2.30197 0.84710 0.70236 -2.43175 3.03753 -0.06263 0.01599 -3.08416 -3.06085 0.08635 -0.02802 3.11918 0.02741 -3.12020 -0.01665 3.11325 1.05077 -1.11612 -3.10028 -1.07645 3.03985 1.05569 -3.13251 0.98378 -1.00038 -1.13330 0.96201 3.07417 0.98566 3.08097 -1.09006 3.03973 -1.14815 0.96401 -3.04799 -0.95547 1.15160 -0.88108 1.21145 -2.96467 1.13387 -3.05679 -0.94972 0.03917 -3.09575 3.13808 0.00316 -0.04343 3.09297 3.14096 -0.00582 -0.00009 -3.12907 3.09373 -0.03524 -3.13527 0.00393 -0.00033 3.13887 -3.14124 -0.00070 0.00556 -3.13709 3.13998 -0.00001 0.00079 -3.13920 3.14066 -0.00254 0.00013 3.14012 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00002 -0.00009 0.00006 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00002 0.00009 0.00019 0.00017 -0.00019 -0.00020 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00008 -0.00005 -0.00014 -0.00014 -0.00004 -0.00013 -0.00013 0.00020 0.00011 0.00020 0.00010 -0.00039 -0.00030 -0.00062 -0.00053 -0.00022 -0.00018 -0.00002 0.00003 0.00019 0.00019 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00028 -0.00031 -0.00029 -0.00028 -0.00031 -0.00029 -0.00022 -0.00025 -0.00023 0.00004 0.00001 -0.00002 0.00009 0.00006 0.00003 0.00012 0.00009 0.00006 0.00032 0.00030 0.00031 0.00035 0.00034 0.00034 0.00035 0.00034 0.00034 -0.00003 -0.00000 -0.00002 0.00001 0.00004 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00003 -0.00000 -0.00002 0.00003 -0.00004 -0.00002 0.00000 0.00004 -0.00001 0.00004 -0.00003 -0.00002 -0.00003 -0.00004 0.00002 -0.00002 0.00008 -0.00003 -0.00000 -0.00000 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00009 0.00006 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00002 0.00009 0.00019 0.00017 -0.00019 -0.00020 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00008 -0.00005 -0.00014 -0.00014 -0.00004 -0.00013 -0.00013 0.00020 0.00011 0.00020 0.00010 -0.00039 -0.00030 -0.00062 -0.00053 -0.00022 -0.00018 -0.00002 0.00003 0.00019 0.00019 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00028 -0.00031 -0.00029 -0.00028 -0.00031 -0.00029 -0.00022 -0.00025 -0.00023 0.00004 0.00001 -0.00002 0.00009 0.00006 0.00003 0.00012 0.00009 0.00006 0.00032 0.00030 0.00031 0.00035 0.00034 0.00034 0.00035 0.00034 0.00034 -0.00003 -0.00000 -0.00002 0.00001 0.00004 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 3.30860 3.30583 3.31276 2.74030 2.56878 2.30122 2.79908 2.77843 2.57666 2.70916 2.62762 2.60558 2.46984 2.61071 2.89849 2.05447 2.06218 2.87242 2.05851 2.06207 2.89086 2.06832 2.06966 2.06133 2.06952 2.06479 2.06690 2.06650 2.64978 2.64808 2.58193 2.02952 2.03772 2.62756 2.62779 2.03878 2.62719 2.04242 2.62714 2.04242 2.01179 2.04147 2.18585 1.99918 2.27641 2.14440 1.85607 1.84261 1.98591 1.89082 1.87597 1.92285 1.91182 1.87260 1.98782 1.88943 1.89731 1.91242 1.88614 1.88847 2.00739 1.91424 1.86185 1.91417 1.91851 1.83970 1.88461 1.91554 1.90389 1.92879 1.91956 1.91114 2.16239 2.07562 2.04515 1.93581 1.94184 1.94251 1.88013 1.87271 1.88804 2.11364 2.11799 2.05074 1.83968 2.12844 2.31411 1.95303 2.11362 2.21652 2.07989 2.07624 2.12704 2.07612 2.07996 2.12709 1.93295 2.12025 2.22991 2.06964 2.10165 2.11190 2.06987 2.10181 2.11150 2.08070 2.08051 2.12198 2.84390 0.74030 -1.35357 -1.58025 1.60566 1.15441 -2.98392 -0.96562 -2.36325 -0.21839 1.79991 1.54442 -0.58731 -2.63494 -1.26113 2.89033 0.84270 -2.76026 0.37335 0.01323 -3.13634 -2.30236 0.84680 0.70174 -2.43228 3.03731 -0.06280 0.01597 -3.08414 -3.06066 0.08654 -0.02801 3.11919 0.02741 -3.12019 -0.01666 3.11325 1.05049 -1.11643 -3.10057 -1.07673 3.03954 1.05540 -3.13273 0.98354 -1.00060 -1.13326 0.96202 3.07415 0.98575 3.08103 -1.09003 3.03984 -1.14806 0.96406 -3.04768 -0.95517 1.15191 -0.88072 1.21179 -2.96432 1.13423 -3.05645 -0.94937 0.03914 -3.09576 3.13806 0.00316 -0.04339 3.09299 3.14099 -0.00581 -0.00008 -3.12907 3.09370 -0.03529 -3.13527 0.00395 -0.00036 3.13886 -3.14127 -0.00073 0.00554 -3.13710 3.13998 0.00001 0.00078 -3.13919 3.14067 -0.00254 0.00014 3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001473 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.126055e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7508 1.7494 1.753 1.4501 1.3593 1.2177 1.4812 1.4703 1.3635 1.4336 1.3905 1.3788 1.307 1.3815 1.5338 1.0872 1.0913 1.52 1.0893 1.0912 1.5298 1.0945 1.0952 1.0908 1.0951 1.0926 1.0938 1.0935 1.4022 1.4013 1.3663 1.074 1.0783 1.3904 1.3906 1.0789 1.3903 1.0808 1.3902 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.269 116.9659 125.2403 114.546 130.4271 122.8675 106.346 105.5738 113.7816 108.3365 107.4831 110.1727 109.5402 107.294 113.8959 108.2556 108.709 109.5688 108.0696 108.2014 115.0153 109.6766 106.6784 109.6737 109.9213 105.4079 107.9799 109.7511 109.0838 110.5167 109.9795 109.5006 123.8971 118.9254 117.176 110.9128 111.2588 111.2971 107.7249 107.2987 108.1773 121.1048 121.3502 117.4986 105.4061 121.9492 132.5899 111.8993 121.102 126.9978 119.1687 118.96 121.8702 118.9536 119.1728 121.873 110.7498 121.4824 127.7638 118.5825 120.4151 121.0023 118.5959 120.4236 120.9805 119.2155 119.2054 121.5791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 162.9383 42.4054 -77.5636 -90.5308 92.0094 66.1444 -170.9637 -55.3225 -135.4017 -12.5097 103.1315 88.4917 -33.6423 -150.9629 -72.2549 165.6112 48.2905 -158.1626 21.3853 0.747 -179.7051 -131.8934 48.5353 40.2421 -139.3292 174.0374 -3.5883 0.9162 -176.7095 -175.3738 4.9475 -1.6055 178.7158 1.5704 -178.7741 -0.9541 178.3758 60.2049 -63.9488 -177.6329 -61.6758 174.1705 60.4864 -179.4796 56.3667 -57.3174 -64.9334 55.119 176.1367 56.474 176.5264 -62.4559 174.1635 -65.784 55.2337 -174.6372 -54.7444 65.9818 -50.482 69.4109 -169.8629 64.9662 -175.1409 -54.4147 2.2441 -177.3735 179.7985 0.1808 -2.4882 177.2144 179.9637 -0.3336 -0.0053 -179.2825 177.258 -2.0192 -179.6376 0.2254 -0.0192 179.8438 -179.9796 -0.0403 0.3184 -179.7423 179.9076 -0.0006 0.0454 -179.8627 179.9465 -0.1453 0.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 649 A 626 A 626 1007 649 97 97 2413.0589967128 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 -0.0512822949 0.000000 5.437487 0.000000 5.418949 5.420849 0.000000 2.980664 2.979014 5.907632 0.000000 3.868901 6.534594 8.388799 4.023776 0.000000 3.627194 5.735854 8.378769 2.951018 2.279064 0.000000 3.776241 7.703474 9.096698 4.780576 2.286261 2.387492 0.000000 4.675750 9.512841 9.864836 6.593776 4.094725 4.563638 2.225678 0.000000 3.641560 5.923693 8.427773 3.129126 3.626279 1.481222 2.910455 4.752117 0.000000 4.159965 4.698964 8.094080 2.402934 2.673526 1.470286 3.706581 5.893053 2.516123 0.000000 5.109143 6.408767 9.570730 4.028427 4.768055 2.525651 4.079752 5.884941 1.533813 3.138913 0.000000 3.521712 3.544999 6.692268 1.450123 3.035953 2.506540 4.385407 6.372046 3.344012 1.520010 4.234872 0.000000 3.522292 6.531373 8.500598 3.734134 1.217742 1.363523 1.433636 3.581064 2.526648 2.384658 3.710534 3.074808 0.000000 6.190446 7.689753 10.936351 5.297657 5.012226 3.099826 4.160994 5.867125 2.584028 3.814681 1.529778 5.182586 3.989317 0.000000 2.724833 2.719817 4.549114 1.359345 4.718531 4.078337 5.511729 7.044427 4.216512 3.639701 5.246327 2.373516 4.589618 6.561000 0.000000 4.846810 8.689026 10.250787 5.742305 3.509202 3.105093 1.390455 2.261167 3.197157 4.518020 3.967948 5.451726 2.563990 3.670649 6.585315 0.000000 3.715452 8.344193 8.907489 5.474348 2.875878 3.579062 1.378810 1.306998 4.029695 4.789387 5.321374 5.151806 2.470211 5.482016 5.920133 2.216667 0.000000 1.750842 4.010294 4.005326 2.404867 4.740030 4.414180 5.239217 6.384039 4.486717 4.380381 5.755158 3.239618 4.605852 7.024698 1.402205 6.356607 5.334701 0.000000 4.013442 1.749368 4.005437 2.406981 5.893003 5.311680 6.881136 8.428156 5.456243 4.617475 6.303846 3.254529 5.880397 7.651507 1.401308 7.959853 7.286369 2.396739 0.000000 5.276396 9.707703 10.650578 6.734006 4.375383 4.330942 2.193068 1.381520 4.331193 5.752255 5.170678 6.522855 3.603414 4.897759 7.404249 1.366304 2.141588 6.942284 8.802853 0.000000 2.712243 4.533433 2.717542 3.681371 5.895571 5.785292 6.402828 7.266859 5.832054 5.728406 7.094575 4.486261 5.868741 8.387828 2.440972 7.535915 6.285498 1.390437 2.784070 7.974422 0.000000 4.534539 2.713947 2.717377 3.682698 6.869357 6.504767 7.820098 9.136315 6.615772 5.914517 7.551352 4.498037 6.927106 8.925445 2.440336 8.946186 8.028595 2.783737 1.390571 9.656982 2.426891 0.000000 4.000845 4.001570 1.753026 4.154733 6.849930 6.682469 7.593469 8.603947 6.753374 6.361416 7.874667 4.979251 6.900971 9.230574 2.796089 8.740227 7.573915 2.390767 2.391019 9.270471 1.390255 1.390221 0.000000 3.607448 6.815032 8.727233 3.928543 3.817439 2.095040 2.426718 3.913425 1.087176 3.413680 2.164400 4.168393 2.621711 2.855150 4.829775 2.467953 3.409543 4.801725 6.148907 3.430478 6.064767 7.191141 7.134665 0.000000 3.062840 5.141432 7.486360 2.398146 4.044499 2.087121 3.578669 5.275536 1.091259 2.716249 2.159418 3.056692 3.096538 3.508721 3.354298 4.065027 4.479638 3.648142 4.564882 5.057809 4.961964 5.677747 5.821137 1.754470 0.000000 4.820582 4.549758 8.496715 2.613938 3.723095 2.086096 4.461714 6.649540 2.589473 1.089322 2.684979 2.146211 3.278551 3.454201 3.956652 5.048487 5.639401 4.888246 4.775231 6.343389 6.232884 6.143721 6.745674 3.634590 2.740262 0.000000 4.935020 5.307791 8.779250 3.338209 2.491097 2.093251 3.943513 6.128866 3.377415 1.091199 3.865821 2.128397 2.568510 4.183122 4.467819 4.748295 5.015880 5.184542 5.347753 5.987218 6.479905 6.613819 7.082213 4.165576 3.749779 1.766329 0.000000 5.438495 5.720648 9.431309 3.722793 5.032012 2.814366 4.808125 6.767753 2.163576 2.875787 1.094510 3.912248 4.142968 2.159991 5.007503 4.880953 6.066420 5.765937 5.886689 6.138416 7.101307 7.200291 7.709646 3.063003 2.467084 2.089934 3.599362 0.000000 5.379858 6.766335 9.687182 4.504861 5.665418 3.429265 4.717850 6.263000 2.125166 4.089148 1.095220 4.996314 4.550978 2.163672 5.591060 4.472840 5.839575 6.017867 6.606789 5.513343 7.277754 7.776724 8.051829 2.455445 2.427150 3.595674 4.903625 1.741964 0.000000 3.092455 4.163288 6.405344 2.088489 2.459476 2.742164 4.050272 5.856594 3.752454 2.159279 4.888226 1.090800 2.799694 5.735850 2.540982 5.287440 4.576057 2.984159 3.515111 6.213872 4.136970 4.540986 4.774677 4.360210 3.522894 3.054597 2.504298 4.753316 5.652369 0.000000 4.471296 3.036335 6.828186 2.083423 3.796069 3.438921 5.386922 7.399881 4.287059 2.155766 4.956743 1.095143 4.015623 5.856956 2.781895 6.437850 6.159287 3.868585 3.200616 7.545017 4.954324 4.446841 5.170396 5.185765 3.989501 2.497827 2.429525 4.432120 5.732256 1.785140 0.000000 7.161183 8.125654 11.706369 5.999236 5.986310 4.062299 5.245063 6.914194 3.520670 4.541980 2.174246 5.915717 5.021400 1.092637 7.293649 4.696804 6.567987 7.874077 8.278070 5.880356 9.233325 9.583938 9.991677 3.863832 4.320479 3.975204 4.853812 2.449776 2.543669 6.578791 6.464714 0.000000 6.221252 7.655850 10.997922 5.266547 4.361751 2.771882 3.837482 5.697332 2.822348 3.371913 2.179418 4.853088 3.496876 1.093754 6.558512 3.487733 5.204771 7.051636 7.650720 4.799552 8.435558 8.948589 9.274559 3.173765 3.820887 3.169348 3.477328 2.574606 3.078754 5.330714 5.468624 1.765737 0.000000 6.319293 8.495185 11.314066 5.922888 5.279740 3.549979 3.965460 5.326802 2.906993 4.555148 2.179733 5.865888 4.178331 1.093539 7.099971 3.150136 5.177286 7.372853 8.282059 4.210333 8.698001 9.489947 9.654363 2.753012 3.875094 4.362383 4.928575 3.071907 2.483535 6.282711 6.649544 1.760756 1.771544 0.000000 5.450877 8.712466 10.791071 5.844457 3.909518 3.049205 2.160380 3.317310 3.013571 4.382291 3.369941 5.540804 2.894735 2.756763 6.849776 1.073983 3.239754 6.818456 8.178227 2.237482 8.079614 9.269810 9.205974 2.453313 4.030690 4.715558 4.584255 4.290079 3.912871 5.570560 6.458694 3.722876 2.592629 2.184236 0.000000 3.328249 8.022773 8.188567 5.309295 2.757352 3.902265 2.144744 2.137116 4.512248 4.887965 5.923549 4.948389 2.729870 6.247715 5.550034 3.242160 1.078316 4.846010 6.855586 3.196632 5.663882 7.476819 6.940615 4.049650 4.770498 5.838867 5.092281 6.548372 6.471723 4.190181 5.904762 7.337423 5.921806 6.066334 4.216239 0.000000 6.224486 10.679344 11.574837 7.701441 5.420292 5.266622 3.248620 2.151593 5.117872 6.701697 5.766303 7.540463 4.633811 5.334750 8.386899 2.199144 3.165184 7.909147 9.786440 1.078877 8.914163 10.634843 10.224882 4.162443 5.869034 7.212774 6.931615 6.790409 5.990395 7.274186 8.561156 6.217092 5.330147 4.484070 2.754686 4.183898 0.000000 2.849224 5.614237 2.866858 4.552547 6.238429 6.297077 6.531992 7.061481 6.308692 6.436318 7.653724 5.290346 6.207447 8.891864 3.417330 7.639875 6.194682 2.150133 3.864873 7.894379 1.080807 3.407462 2.156118 6.365423 5.498688 7.016110 7.164941 7.790400 7.791925 4.808697 5.853327 9.791284 8.954676 9.083893 8.293479 5.516756 8.789113 0.000000 5.615338 2.853426 2.866204 4.554670 7.807346 7.438592 8.854756 10.209440 7.556494 6.728265 8.393295 5.308069 7.908439 9.776241 3.416666 9.979054 9.089031 3.864538 2.150341 10.720073 3.407320 1.080805 2.155858 8.185095 6.613830 6.875500 7.378718 7.950287 8.604692 5.416481 5.079608 10.371838 9.798158 10.395290 10.266259 8.524686 11.699995 4.302696 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3402864 0.1158664 0.0950108 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= 626 RedAO= T EigKep= 1.25D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.71D-07 NBFU= 624 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= 632 631 631 631 632 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88406859055 -2276.88406859 1 2.269953158299e+03 -1.019376070248e+04 3.233915761167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 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 75.83% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.11D-14 1.00D-09 XBig12= 2.75D+02 6.18D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.11D-14 1.00D-09 XBig12= 7.02D+01 1.48D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 8.04D-01 5.70D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 3.77D-03 5.80D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 1.17D-05 5.11D-04. 108 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 2.25D-08 1.91D-05. 55 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 4.00D-11 5.11D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 6.08D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 751 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.888 -2.463 261.078 -12.501 6.322 169.215 392.129 -6.900 408.136 -24.337 11.423 275.642 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97471.200S Thu Dec 9 17:25:58 2021 -4.18348804e-01 1.79243714e+00 -6.76195520e-01 2.96888280e+02 -2.46274777e+00 2.61078277e+02 -1.25013849e+01 6.32204013e+00 1.69214727e+02 -3.6635 -0.9959 -0.0023 0.0010 0.0018 1.8661 15.6527 26.7385 32.1471 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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0.000000684 -0.000001434 0.000004147 -0.000001326 0.000001044 0.000002911 0.000000849 0.000000887 -0.000000142 0.000002034 0.000001442 0.000000354 0.000002976 -0.000000110 -0.000001587 0.000001837 -0.000000010 0.000001962 0.000000196 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF439/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prochloraz CONF439 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 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2413.0589967128 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 -0.0512822949 0.000000 5.437487 0.000000 5.418949 5.420849 0.000000 2.980664 2.979014 5.907632 0.000000 3.868901 6.534594 8.388799 4.023776 0.000000 3.627194 5.735854 8.378769 2.951018 2.279064 0.000000 3.776241 7.703474 9.096698 4.780576 2.286261 2.387492 0.000000 4.675750 9.512841 9.864836 6.593776 4.094725 4.563638 2.225678 0.000000 3.641560 5.923693 8.427773 3.129126 3.626279 1.481222 2.910455 4.752117 0.000000 4.159965 4.698964 8.094080 2.402934 2.673526 1.470286 3.706581 5.893053 2.516123 0.000000 5.109143 6.408767 9.570730 4.028427 4.768055 2.525651 4.079752 5.884941 1.533813 3.138913 0.000000 3.521712 3.544999 6.692268 1.450123 3.035953 2.506540 4.385407 6.372046 3.344012 1.520010 4.234872 0.000000 3.522292 6.531373 8.500598 3.734134 1.217742 1.363523 1.433636 3.581064 2.526648 2.384658 3.710534 3.074808 0.000000 6.190446 7.689753 10.936351 5.297657 5.012226 3.099826 4.160994 5.867125 2.584028 3.814681 1.529778 5.182586 3.989317 0.000000 2.724833 2.719817 4.549114 1.359345 4.718531 4.078337 5.511729 7.044427 4.216512 3.639701 5.246327 2.373516 4.589618 6.561000 0.000000 4.846810 8.689026 10.250787 5.742305 3.509202 3.105093 1.390455 2.261167 3.197157 4.518020 3.967948 5.451726 2.563990 3.670649 6.585315 0.000000 3.715452 8.344193 8.907489 5.474348 2.875878 3.579062 1.378810 1.306998 4.029695 4.789387 5.321374 5.151806 2.470211 5.482016 5.920133 2.216667 0.000000 1.750842 4.010294 4.005326 2.404867 4.740030 4.414180 5.239217 6.384039 4.486717 4.380381 5.755158 3.239618 4.605852 7.024698 1.402205 6.356607 5.334701 0.000000 4.013442 1.749368 4.005437 2.406981 5.893003 5.311680 6.881136 8.428156 5.456243 4.617475 6.303846 3.254529 5.880397 7.651507 1.401308 7.959853 7.286369 2.396739 0.000000 5.276396 9.707703 10.650578 6.734006 4.375383 4.330942 2.193068 1.381520 4.331193 5.752255 5.170678 6.522855 3.603414 4.897759 7.404249 1.366304 2.141588 6.942284 8.802853 0.000000 2.712243 4.533433 2.717542 3.681371 5.895571 5.785292 6.402828 7.266859 5.832054 5.728406 7.094575 4.486261 5.868741 8.387828 2.440972 7.535915 6.285498 1.390437 2.784070 7.974422 0.000000 4.534539 2.713947 2.717377 3.682698 6.869357 6.504767 7.820098 9.136315 6.615772 5.914517 7.551352 4.498037 6.927106 8.925445 2.440336 8.946186 8.028595 2.783737 1.390571 9.656982 2.426891 0.000000 4.000845 4.001570 1.753026 4.154733 6.849930 6.682469 7.593469 8.603947 6.753374 6.361416 7.874667 4.979251 6.900971 9.230574 2.796089 8.740227 7.573915 2.390767 2.391019 9.270471 1.390255 1.390221 0.000000 3.607448 6.815032 8.727233 3.928543 3.817439 2.095040 2.426718 3.913425 1.087176 3.413680 2.164400 4.168393 2.621711 2.855150 4.829775 2.467953 3.409543 4.801725 6.148907 3.430478 6.064767 7.191141 7.134665 0.000000 3.062840 5.141432 7.486360 2.398146 4.044499 2.087121 3.578669 5.275536 1.091259 2.716249 2.159418 3.056692 3.096538 3.508721 3.354298 4.065027 4.479638 3.648142 4.564882 5.057809 4.961964 5.677747 5.821137 1.754470 0.000000 4.820582 4.549758 8.496715 2.613938 3.723095 2.086096 4.461714 6.649540 2.589473 1.089322 2.684979 2.146211 3.278551 3.454201 3.956652 5.048487 5.639401 4.888246 4.775231 6.343389 6.232884 6.143721 6.745674 3.634590 2.740262 0.000000 4.935020 5.307791 8.779250 3.338209 2.491097 2.093251 3.943513 6.128866 3.377415 1.091199 3.865821 2.128397 2.568510 4.183122 4.467819 4.748295 5.015880 5.184542 5.347753 5.987218 6.479905 6.613819 7.082213 4.165576 3.749779 1.766329 0.000000 5.438495 5.720648 9.431309 3.722793 5.032012 2.814366 4.808125 6.767753 2.163576 2.875787 1.094510 3.912248 4.142968 2.159991 5.007503 4.880953 6.066420 5.765937 5.886689 6.138416 7.101307 7.200291 7.709646 3.063003 2.467084 2.089934 3.599362 0.000000 5.379858 6.766335 9.687182 4.504861 5.665418 3.429265 4.717850 6.263000 2.125166 4.089148 1.095220 4.996314 4.550978 2.163672 5.591060 4.472840 5.839575 6.017867 6.606789 5.513343 7.277754 7.776724 8.051829 2.455445 2.427150 3.595674 4.903625 1.741964 0.000000 3.092455 4.163288 6.405344 2.088489 2.459476 2.742164 4.050272 5.856594 3.752454 2.159279 4.888226 1.090800 2.799694 5.735850 2.540982 5.287440 4.576057 2.984159 3.515111 6.213872 4.136970 4.540986 4.774677 4.360210 3.522894 3.054597 2.504298 4.753316 5.652369 0.000000 4.471296 3.036335 6.828186 2.083423 3.796069 3.438921 5.386922 7.399881 4.287059 2.155766 4.956743 1.095143 4.015623 5.856956 2.781895 6.437850 6.159287 3.868585 3.200616 7.545017 4.954324 4.446841 5.170396 5.185765 3.989501 2.497827 2.429525 4.432120 5.732256 1.785140 0.000000 7.161183 8.125654 11.706369 5.999236 5.986310 4.062299 5.245063 6.914194 3.520670 4.541980 2.174246 5.915717 5.021400 1.092637 7.293649 4.696804 6.567987 7.874077 8.278070 5.880356 9.233325 9.583938 9.991677 3.863832 4.320479 3.975204 4.853812 2.449776 2.543669 6.578791 6.464714 0.000000 6.221252 7.655850 10.997922 5.266547 4.361751 2.771882 3.837482 5.697332 2.822348 3.371913 2.179418 4.853088 3.496876 1.093754 6.558512 3.487733 5.204771 7.051636 7.650720 4.799552 8.435558 8.948589 9.274559 3.173765 3.820887 3.169348 3.477328 2.574606 3.078754 5.330714 5.468624 1.765737 0.000000 6.319293 8.495185 11.314066 5.922888 5.279740 3.549979 3.965460 5.326802 2.906993 4.555148 2.179733 5.865888 4.178331 1.093539 7.099971 3.150136 5.177286 7.372853 8.282059 4.210333 8.698001 9.489947 9.654363 2.753012 3.875094 4.362383 4.928575 3.071907 2.483535 6.282711 6.649544 1.760756 1.771544 0.000000 5.450877 8.712466 10.791071 5.844457 3.909518 3.049205 2.160380 3.317310 3.013571 4.382291 3.369941 5.540804 2.894735 2.756763 6.849776 1.073983 3.239754 6.818456 8.178227 2.237482 8.079614 9.269810 9.205974 2.453313 4.030690 4.715558 4.584255 4.290079 3.912871 5.570560 6.458694 3.722876 2.592629 2.184236 0.000000 3.328249 8.022773 8.188567 5.309295 2.757352 3.902265 2.144744 2.137116 4.512248 4.887965 5.923549 4.948389 2.729870 6.247715 5.550034 3.242160 1.078316 4.846010 6.855586 3.196632 5.663882 7.476819 6.940615 4.049650 4.770498 5.838867 5.092281 6.548372 6.471723 4.190181 5.904762 7.337423 5.921806 6.066334 4.216239 0.000000 6.224486 10.679344 11.574837 7.701441 5.420292 5.266622 3.248620 2.151593 5.117872 6.701697 5.766303 7.540463 4.633811 5.334750 8.386899 2.199144 3.165184 7.909147 9.786440 1.078877 8.914163 10.634843 10.224882 4.162443 5.869034 7.212774 6.931615 6.790409 5.990395 7.274186 8.561156 6.217092 5.330147 4.484070 2.754686 4.183898 0.000000 2.849224 5.614237 2.866858 4.552547 6.238429 6.297077 6.531992 7.061481 6.308692 6.436318 7.653724 5.290346 6.207447 8.891864 3.417330 7.639875 6.194682 2.150133 3.864873 7.894379 1.080807 3.407462 2.156118 6.365423 5.498688 7.016110 7.164941 7.790400 7.791925 4.808697 5.853327 9.791284 8.954676 9.083893 8.293479 5.516756 8.789113 0.000000 5.615338 2.853426 2.866204 4.554670 7.807346 7.438592 8.854756 10.209440 7.556494 6.728265 8.393295 5.308069 7.908439 9.776241 3.416666 9.979054 9.089031 3.864538 2.150341 10.720073 3.407320 1.080805 2.155858 8.185095 6.613830 6.875500 7.378718 7.950287 8.604692 5.416481 5.079608 10.371838 9.798158 10.395290 10.266259 8.524686 11.699995 4.302696 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3402864 0.1158664 0.0950108 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= 626 RedAO= T EigKep= 1.25D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.71D-07 NBFU= 624 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= 631 631 631 631 631 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88406859055 -2276.88406859 1 2.269953158066e+03 -1.019376070255e+04 3.233915761476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. PT717.900S Thu Dec 9 17:26:29 2021 GINC-BELVIS4 PAULAPLA 09-Dec-2021 0 Wavefunction prochloraz CONF439 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8840686 RMSD=5.775e-09 Dipole=-0.4434866,-1.4204686,-1.2769782 Quadrupole=12.4804672,-4.1686904,-8.3117768,4.9105916,5.6255466,-6.9743859 PG=C01 [X(C15H16Cl3N3O2)] 0 0.5793600172 1.5506660285 -0.0237474317 0 1.8880518306 -3.4717128428 -1.645259486 0 5.6315783871 0.4489514271 -1.6443414794 0 0.0780500564 -1.3152168359 -0.6716367905 0 -1.4325984373 -0.0834867404 2.8485275751 0 -2.3358443035 -0.4490214853 0.7882691228 0 -2.6492392962 1.622265721 1.933550171 0 -2.7025215338 3.7881690565 2.4431265988 0 -2.7155821974 0.0881423906 -0.5388604326 0 -1.7449438066 -1.7950017149 0.8185276827 0 -3.8627995338 -0.6768857794 -1.2105796121 0 -0.2336835313 -1.8077752541 0.656167651 0 -2.09315792 0.3012802129 1.9006290086 0 -5.1769865863 -0.6905254769 -0.4276693296 0 1.3658763005 -0.9215485729 -0.8569717264 0 -3.9377213721 2.0653515435 1.6563236463 0 -1.961801973 2.7114734153 2.4256611168 0 1.7592626763 0.4036248457 -0.6217219612 0 2.3372364737 -1.8088912921 -1.3394088004 0 -3.9417685732 3.3934246575 1.9772491791 0 3.0595197445 0.8362673157 -0.8572361816 0 3.6441052387 -1.4032876627 -1.5869292134 0 3.9881033304 -0.0792645494 -1.3392546725 0 -2.9820916366 1.1354711962 -0.4204252081 0 -1.8292871901 0.0487852431 -1.1742961144 0 -2.202053593 -2.3862457556 0.02599762 0 -1.9865828351 -2.2619277044 1.7747216877 0 -3.5479659581 -1.7040070599 -1.4199945038 0 -4.0173912799 -0.2142605292 -2.191184829 0 0.2367540909 -1.1700762412 1.405749194 0 0.1448318539 -2.8304973584 0.7566895257 0 -5.9161319268 -1.3289920128 -0.9174457072 0 -5.0298483862 -1.069831818 0.587601198 0 -5.6083072139 0.3119492467 -0.3581445424 0 -4.7045824693 1.3998388075 1.3063871939 0 -0.9335061116 2.6261010003 2.7388446732 0 -4.7657472794 4.0866950268 1.9108362523 0 3.3365709035 1.8640484353 -0.6700131477 0 4.373534114 -2.1066174247 -1.9629603712 Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF439/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum prochloraz CONF439 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 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2413.0589967128 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 -0.0512822949 0.000000 5.437487 0.000000 5.418949 5.420849 0.000000 2.980664 2.979014 5.907632 0.000000 3.868901 6.534594 8.388799 4.023776 0.000000 3.627194 5.735854 8.378769 2.951018 2.279064 0.000000 3.776241 7.703474 9.096698 4.780576 2.286261 2.387492 0.000000 4.675750 9.512841 9.864836 6.593776 4.094725 4.563638 2.225678 0.000000 3.641560 5.923693 8.427773 3.129126 3.626279 1.481222 2.910455 4.752117 0.000000 4.159965 4.698964 8.094080 2.402934 2.673526 1.470286 3.706581 5.893053 2.516123 0.000000 5.109143 6.408767 9.570730 4.028427 4.768055 2.525651 4.079752 5.884941 1.533813 3.138913 0.000000 3.521712 3.544999 6.692268 1.450123 3.035953 2.506540 4.385407 6.372046 3.344012 1.520010 4.234872 0.000000 3.522292 6.531373 8.500598 3.734134 1.217742 1.363523 1.433636 3.581064 2.526648 2.384658 3.710534 3.074808 0.000000 6.190446 7.689753 10.936351 5.297657 5.012226 3.099826 4.160994 5.867125 2.584028 3.814681 1.529778 5.182586 3.989317 0.000000 2.724833 2.719817 4.549114 1.359345 4.718531 4.078337 5.511729 7.044427 4.216512 3.639701 5.246327 2.373516 4.589618 6.561000 0.000000 4.846810 8.689026 10.250787 5.742305 3.509202 3.105093 1.390455 2.261167 3.197157 4.518020 3.967948 5.451726 2.563990 3.670649 6.585315 0.000000 3.715452 8.344193 8.907489 5.474348 2.875878 3.579062 1.378810 1.306998 4.029695 4.789387 5.321374 5.151806 2.470211 5.482016 5.920133 2.216667 0.000000 1.750842 4.010294 4.005326 2.404867 4.740030 4.414180 5.239217 6.384039 4.486717 4.380381 5.755158 3.239618 4.605852 7.024698 1.402205 6.356607 5.334701 0.000000 4.013442 1.749368 4.005437 2.406981 5.893003 5.311680 6.881136 8.428156 5.456243 4.617475 6.303846 3.254529 5.880397 7.651507 1.401308 7.959853 7.286369 2.396739 0.000000 5.276396 9.707703 10.650578 6.734006 4.375383 4.330942 2.193068 1.381520 4.331193 5.752255 5.170678 6.522855 3.603414 4.897759 7.404249 1.366304 2.141588 6.942284 8.802853 0.000000 2.712243 4.533433 2.717542 3.681371 5.895571 5.785292 6.402828 7.266859 5.832054 5.728406 7.094575 4.486261 5.868741 8.387828 2.440972 7.535915 6.285498 1.390437 2.784070 7.974422 0.000000 4.534539 2.713947 2.717377 3.682698 6.869357 6.504767 7.820098 9.136315 6.615772 5.914517 7.551352 4.498037 6.927106 8.925445 2.440336 8.946186 8.028595 2.783737 1.390571 9.656982 2.426891 0.000000 4.000845 4.001570 1.753026 4.154733 6.849930 6.682469 7.593469 8.603947 6.753374 6.361416 7.874667 4.979251 6.900971 9.230574 2.796089 8.740227 7.573915 2.390767 2.391019 9.270471 1.390255 1.390221 0.000000 3.607448 6.815032 8.727233 3.928543 3.817439 2.095040 2.426718 3.913425 1.087176 3.413680 2.164400 4.168393 2.621711 2.855150 4.829775 2.467953 3.409543 4.801725 6.148907 3.430478 6.064767 7.191141 7.134665 0.000000 3.062840 5.141432 7.486360 2.398146 4.044499 2.087121 3.578669 5.275536 1.091259 2.716249 2.159418 3.056692 3.096538 3.508721 3.354298 4.065027 4.479638 3.648142 4.564882 5.057809 4.961964 5.677747 5.821137 1.754470 0.000000 4.820582 4.549758 8.496715 2.613938 3.723095 2.086096 4.461714 6.649540 2.589473 1.089322 2.684979 2.146211 3.278551 3.454201 3.956652 5.048487 5.639401 4.888246 4.775231 6.343389 6.232884 6.143721 6.745674 3.634590 2.740262 0.000000 4.935020 5.307791 8.779250 3.338209 2.491097 2.093251 3.943513 6.128866 3.377415 1.091199 3.865821 2.128397 2.568510 4.183122 4.467819 4.748295 5.015880 5.184542 5.347753 5.987218 6.479905 6.613819 7.082213 4.165576 3.749779 1.766329 0.000000 5.438495 5.720648 9.431309 3.722793 5.032012 2.814366 4.808125 6.767753 2.163576 2.875787 1.094510 3.912248 4.142968 2.159991 5.007503 4.880953 6.066420 5.765937 5.886689 6.138416 7.101307 7.200291 7.709646 3.063003 2.467084 2.089934 3.599362 0.000000 5.379858 6.766335 9.687182 4.504861 5.665418 3.429265 4.717850 6.263000 2.125166 4.089148 1.095220 4.996314 4.550978 2.163672 5.591060 4.472840 5.839575 6.017867 6.606789 5.513343 7.277754 7.776724 8.051829 2.455445 2.427150 3.595674 4.903625 1.741964 0.000000 3.092455 4.163288 6.405344 2.088489 2.459476 2.742164 4.050272 5.856594 3.752454 2.159279 4.888226 1.090800 2.799694 5.735850 2.540982 5.287440 4.576057 2.984159 3.515111 6.213872 4.136970 4.540986 4.774677 4.360210 3.522894 3.054597 2.504298 4.753316 5.652369 0.000000 4.471296 3.036335 6.828186 2.083423 3.796069 3.438921 5.386922 7.399881 4.287059 2.155766 4.956743 1.095143 4.015623 5.856956 2.781895 6.437850 6.159287 3.868585 3.200616 7.545017 4.954324 4.446841 5.170396 5.185765 3.989501 2.497827 2.429525 4.432120 5.732256 1.785140 0.000000 7.161183 8.125654 11.706369 5.999236 5.986310 4.062299 5.245063 6.914194 3.520670 4.541980 2.174246 5.915717 5.021400 1.092637 7.293649 4.696804 6.567987 7.874077 8.278070 5.880356 9.233325 9.583938 9.991677 3.863832 4.320479 3.975204 4.853812 2.449776 2.543669 6.578791 6.464714 0.000000 6.221252 7.655850 10.997922 5.266547 4.361751 2.771882 3.837482 5.697332 2.822348 3.371913 2.179418 4.853088 3.496876 1.093754 6.558512 3.487733 5.204771 7.051636 7.650720 4.799552 8.435558 8.948589 9.274559 3.173765 3.820887 3.169348 3.477328 2.574606 3.078754 5.330714 5.468624 1.765737 0.000000 6.319293 8.495185 11.314066 5.922888 5.279740 3.549979 3.965460 5.326802 2.906993 4.555148 2.179733 5.865888 4.178331 1.093539 7.099971 3.150136 5.177286 7.372853 8.282059 4.210333 8.698001 9.489947 9.654363 2.753012 3.875094 4.362383 4.928575 3.071907 2.483535 6.282711 6.649544 1.760756 1.771544 0.000000 5.450877 8.712466 10.791071 5.844457 3.909518 3.049205 2.160380 3.317310 3.013571 4.382291 3.369941 5.540804 2.894735 2.756763 6.849776 1.073983 3.239754 6.818456 8.178227 2.237482 8.079614 9.269810 9.205974 2.453313 4.030690 4.715558 4.584255 4.290079 3.912871 5.570560 6.458694 3.722876 2.592629 2.184236 0.000000 3.328249 8.022773 8.188567 5.309295 2.757352 3.902265 2.144744 2.137116 4.512248 4.887965 5.923549 4.948389 2.729870 6.247715 5.550034 3.242160 1.078316 4.846010 6.855586 3.196632 5.663882 7.476819 6.940615 4.049650 4.770498 5.838867 5.092281 6.548372 6.471723 4.190181 5.904762 7.337423 5.921806 6.066334 4.216239 0.000000 6.224486 10.679344 11.574837 7.701441 5.420292 5.266622 3.248620 2.151593 5.117872 6.701697 5.766303 7.540463 4.633811 5.334750 8.386899 2.199144 3.165184 7.909147 9.786440 1.078877 8.914163 10.634843 10.224882 4.162443 5.869034 7.212774 6.931615 6.790409 5.990395 7.274186 8.561156 6.217092 5.330147 4.484070 2.754686 4.183898 0.000000 2.849224 5.614237 2.866858 4.552547 6.238429 6.297077 6.531992 7.061481 6.308692 6.436318 7.653724 5.290346 6.207447 8.891864 3.417330 7.639875 6.194682 2.150133 3.864873 7.894379 1.080807 3.407462 2.156118 6.365423 5.498688 7.016110 7.164941 7.790400 7.791925 4.808697 5.853327 9.791284 8.954676 9.083893 8.293479 5.516756 8.789113 0.000000 5.615338 2.853426 2.866204 4.554670 7.807346 7.438592 8.854756 10.209440 7.556494 6.728265 8.393295 5.308069 7.908439 9.776241 3.416666 9.979054 9.089031 3.864538 2.150341 10.720073 3.407320 1.080805 2.155858 8.185095 6.613830 6.875500 7.378718 7.950287 8.604692 5.416481 5.079608 10.371838 9.798158 10.395290 10.266259 8.524686 11.699995 4.302696 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3402864 0.1158664 0.0950108 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= 626 RedAO= T EigKep= 1.25D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.71D-07 NBFU= 624 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= 631 631 631 631 631 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88406859054 -2276.88406859 1 2.269953158066e+03 -1.019376070255e+04 3.233915761476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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 4.7367 261.75 0.0018 0.000 96 98 -0.10358 97 98 0.69422 -2276.70999890 2 Singlet-A 4.8240 257.02 0.0103 0.000 94 99 -0.38439 96 98 0.56786 97 98 0.12916 3 Singlet-A 4.9322 251.38 0.0004 0.000 97 99 0.70012 4 Singlet-A 5.2256 237.26 0.0200 0.000 96 100 -0.12259 97 100 0.56878 97 101 0.35939 5 Singlet-A 5.2832 234.68 0.0002 0.000 95 98 0.68425 6 Singlet-A 5.2915 234.31 0.0237 0.000 95 98 0.14124 96 100 0.28486 97 100 -0.30129 97 101 0.51369 7 Singlet-A 5.3261 232.79 0.0048 0.000 96 100 0.61114 97 100 0.25692 97 101 -0.18375 8 Singlet-A 5.4266 228.47 0.0139 0.000 94 98 0.35377 95 99 -0.34919 96 99 0.48945 9 Singlet-A 5.4495 227.51 0.0172 0.000 94 98 0.26116 95 99 0.60163 96 99 0.23853 10 Singlet-A 5.5786 222.25 0.0005 0.000 94 100 0.68605 PT48723.700S Thu Dec 9 18:00:21 2021 GINC-BELVIS4 PAULAPLA 09-Dec-2021 0 Electronic spectrum prochloraz CONF439 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8840686 RMSD=3.442e-09 PG=C01 [X(C15H16Cl3N3O2)] 0 0.5793600172 1.5506660285 -0.0237474317 0 1.8880518306 -3.4717128428 -1.645259486 0 5.6315783871 0.4489514271 -1.6443414794 0 0.0780500564 -1.3152168359 -0.6716367905 0 -1.4325984373 -0.0834867404 2.8485275751 0 -2.3358443035 -0.4490214853 0.7882691228 0 -2.6492392962 1.622265721 1.933550171 0 -2.7025215338 3.7881690565 2.4431265988 0 -2.7155821974 0.0881423906 -0.5388604326 0 -1.7449438066 -1.7950017149 0.8185276827 0 -3.8627995338 -0.6768857794 -1.2105796121 0 -0.2336835313 -1.8077752541 0.656167651 0 -2.09315792 0.3012802129 1.9006290086 0 -5.1769865863 -0.6905254769 -0.4276693296 0 1.3658763005 -0.9215485729 -0.8569717264 0 -3.9377213721 2.0653515435 1.6563236463 0 -1.961801973 2.7114734153 2.4256611168 0 1.7592626763 0.4036248457 -0.6217219612 0 2.3372364737 -1.8088912921 -1.3394088004 0 -3.9417685732 3.3934246575 1.9772491791 0 3.0595197445 0.8362673157 -0.8572361816 0 3.6441052387 -1.4032876627 -1.5869292134 0 3.9881033304 -0.0792645494 -1.3392546725 0 -2.9820916366 1.1354711962 -0.4204252081 0 -1.8292871901 0.0487852431 -1.1742961144 0 -2.202053593 -2.3862457556 0.02599762 0 -1.9865828351 -2.2619277044 1.7747216877 0 -3.5479659581 -1.7040070599 -1.4199945038 0 -4.0173912799 -0.2142605292 -2.191184829 0 0.2367540909 -1.1700762412 1.405749194 0 0.1448318539 -2.8304973584 0.7566895257 0 -5.9161319268 -1.3289920128 -0.9174457072 0 -5.0298483862 -1.069831818 0.587601198 0 -5.6083072139 0.3119492467 -0.3581445424 0 -4.7045824693 1.3998388075 1.3063871939 0 -0.9335061116 2.6261010003 2.7388446732 0 -4.7657472794 4.0866950268 1.9108362523 0 3.3365709035 1.8640484353 -0.6700131477 0 4.373534114 -2.1066174247 -1.9629603712 Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF439/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prochloraz CONF439 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 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1203 A 1065 A 1065 1561 1203 97 97 2413.0589967128 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 -0.0512822949 0.000000 5.437487 0.000000 5.418949 5.420849 0.000000 2.980664 2.979014 5.907632 0.000000 3.868901 6.534594 8.388799 4.023776 0.000000 3.627194 5.735854 8.378769 2.951018 2.279064 0.000000 3.776241 7.703474 9.096698 4.780576 2.286261 2.387492 0.000000 4.675750 9.512841 9.864836 6.593776 4.094725 4.563638 2.225678 0.000000 3.641560 5.923693 8.427773 3.129126 3.626279 1.481222 2.910455 4.752117 0.000000 4.159965 4.698964 8.094080 2.402934 2.673526 1.470286 3.706581 5.893053 2.516123 0.000000 5.109143 6.408767 9.570730 4.028427 4.768055 2.525651 4.079752 5.884941 1.533813 3.138913 0.000000 3.521712 3.544999 6.692268 1.450123 3.035953 2.506540 4.385407 6.372046 3.344012 1.520010 4.234872 0.000000 3.522292 6.531373 8.500598 3.734134 1.217742 1.363523 1.433636 3.581064 2.526648 2.384658 3.710534 3.074808 0.000000 6.190446 7.689753 10.936351 5.297657 5.012226 3.099826 4.160994 5.867125 2.584028 3.814681 1.529778 5.182586 3.989317 0.000000 2.724833 2.719817 4.549114 1.359345 4.718531 4.078337 5.511729 7.044427 4.216512 3.639701 5.246327 2.373516 4.589618 6.561000 0.000000 4.846810 8.689026 10.250787 5.742305 3.509202 3.105093 1.390455 2.261167 3.197157 4.518020 3.967948 5.451726 2.563990 3.670649 6.585315 0.000000 3.715452 8.344193 8.907489 5.474348 2.875878 3.579062 1.378810 1.306998 4.029695 4.789387 5.321374 5.151806 2.470211 5.482016 5.920133 2.216667 0.000000 1.750842 4.010294 4.005326 2.404867 4.740030 4.414180 5.239217 6.384039 4.486717 4.380381 5.755158 3.239618 4.605852 7.024698 1.402205 6.356607 5.334701 0.000000 4.013442 1.749368 4.005437 2.406981 5.893003 5.311680 6.881136 8.428156 5.456243 4.617475 6.303846 3.254529 5.880397 7.651507 1.401308 7.959853 7.286369 2.396739 0.000000 5.276396 9.707703 10.650578 6.734006 4.375383 4.330942 2.193068 1.381520 4.331193 5.752255 5.170678 6.522855 3.603414 4.897759 7.404249 1.366304 2.141588 6.942284 8.802853 0.000000 2.712243 4.533433 2.717542 3.681371 5.895571 5.785292 6.402828 7.266859 5.832054 5.728406 7.094575 4.486261 5.868741 8.387828 2.440972 7.535915 6.285498 1.390437 2.784070 7.974422 0.000000 4.534539 2.713947 2.717377 3.682698 6.869357 6.504767 7.820098 9.136315 6.615772 5.914517 7.551352 4.498037 6.927106 8.925445 2.440336 8.946186 8.028595 2.783737 1.390571 9.656982 2.426891 0.000000 4.000845 4.001570 1.753026 4.154733 6.849930 6.682469 7.593469 8.603947 6.753374 6.361416 7.874667 4.979251 6.900971 9.230574 2.796089 8.740227 7.573915 2.390767 2.391019 9.270471 1.390255 1.390221 0.000000 3.607448 6.815032 8.727233 3.928543 3.817439 2.095040 2.426718 3.913425 1.087176 3.413680 2.164400 4.168393 2.621711 2.855150 4.829775 2.467953 3.409543 4.801725 6.148907 3.430478 6.064767 7.191141 7.134665 0.000000 3.062840 5.141432 7.486360 2.398146 4.044499 2.087121 3.578669 5.275536 1.091259 2.716249 2.159418 3.056692 3.096538 3.508721 3.354298 4.065027 4.479638 3.648142 4.564882 5.057809 4.961964 5.677747 5.821137 1.754470 0.000000 4.820582 4.549758 8.496715 2.613938 3.723095 2.086096 4.461714 6.649540 2.589473 1.089322 2.684979 2.146211 3.278551 3.454201 3.956652 5.048487 5.639401 4.888246 4.775231 6.343389 6.232884 6.143721 6.745674 3.634590 2.740262 0.000000 4.935020 5.307791 8.779250 3.338209 2.491097 2.093251 3.943513 6.128866 3.377415 1.091199 3.865821 2.128397 2.568510 4.183122 4.467819 4.748295 5.015880 5.184542 5.347753 5.987218 6.479905 6.613819 7.082213 4.165576 3.749779 1.766329 0.000000 5.438495 5.720648 9.431309 3.722793 5.032012 2.814366 4.808125 6.767753 2.163576 2.875787 1.094510 3.912248 4.142968 2.159991 5.007503 4.880953 6.066420 5.765937 5.886689 6.138416 7.101307 7.200291 7.709646 3.063003 2.467084 2.089934 3.599362 0.000000 5.379858 6.766335 9.687182 4.504861 5.665418 3.429265 4.717850 6.263000 2.125166 4.089148 1.095220 4.996314 4.550978 2.163672 5.591060 4.472840 5.839575 6.017867 6.606789 5.513343 7.277754 7.776724 8.051829 2.455445 2.427150 3.595674 4.903625 1.741964 0.000000 3.092455 4.163288 6.405344 2.088489 2.459476 2.742164 4.050272 5.856594 3.752454 2.159279 4.888226 1.090800 2.799694 5.735850 2.540982 5.287440 4.576057 2.984159 3.515111 6.213872 4.136970 4.540986 4.774677 4.360210 3.522894 3.054597 2.504298 4.753316 5.652369 0.000000 4.471296 3.036335 6.828186 2.083423 3.796069 3.438921 5.386922 7.399881 4.287059 2.155766 4.956743 1.095143 4.015623 5.856956 2.781895 6.437850 6.159287 3.868585 3.200616 7.545017 4.954324 4.446841 5.170396 5.185765 3.989501 2.497827 2.429525 4.432120 5.732256 1.785140 0.000000 7.161183 8.125654 11.706369 5.999236 5.986310 4.062299 5.245063 6.914194 3.520670 4.541980 2.174246 5.915717 5.021400 1.092637 7.293649 4.696804 6.567987 7.874077 8.278070 5.880356 9.233325 9.583938 9.991677 3.863832 4.320479 3.975204 4.853812 2.449776 2.543669 6.578791 6.464714 0.000000 6.221252 7.655850 10.997922 5.266547 4.361751 2.771882 3.837482 5.697332 2.822348 3.371913 2.179418 4.853088 3.496876 1.093754 6.558512 3.487733 5.204771 7.051636 7.650720 4.799552 8.435558 8.948589 9.274559 3.173765 3.820887 3.169348 3.477328 2.574606 3.078754 5.330714 5.468624 1.765737 0.000000 6.319293 8.495185 11.314066 5.922888 5.279740 3.549979 3.965460 5.326802 2.906993 4.555148 2.179733 5.865888 4.178331 1.093539 7.099971 3.150136 5.177286 7.372853 8.282059 4.210333 8.698001 9.489947 9.654363 2.753012 3.875094 4.362383 4.928575 3.071907 2.483535 6.282711 6.649544 1.760756 1.771544 0.000000 5.450877 8.712466 10.791071 5.844457 3.909518 3.049205 2.160380 3.317310 3.013571 4.382291 3.369941 5.540804 2.894735 2.756763 6.849776 1.073983 3.239754 6.818456 8.178227 2.237482 8.079614 9.269810 9.205974 2.453313 4.030690 4.715558 4.584255 4.290079 3.912871 5.570560 6.458694 3.722876 2.592629 2.184236 0.000000 3.328249 8.022773 8.188567 5.309295 2.757352 3.902265 2.144744 2.137116 4.512248 4.887965 5.923549 4.948389 2.729870 6.247715 5.550034 3.242160 1.078316 4.846010 6.855586 3.196632 5.663882 7.476819 6.940615 4.049650 4.770498 5.838867 5.092281 6.548372 6.471723 4.190181 5.904762 7.337423 5.921806 6.066334 4.216239 0.000000 6.224486 10.679344 11.574837 7.701441 5.420292 5.266622 3.248620 2.151593 5.117872 6.701697 5.766303 7.540463 4.633811 5.334750 8.386899 2.199144 3.165184 7.909147 9.786440 1.078877 8.914163 10.634843 10.224882 4.162443 5.869034 7.212774 6.931615 6.790409 5.990395 7.274186 8.561156 6.217092 5.330147 4.484070 2.754686 4.183898 0.000000 2.849224 5.614237 2.866858 4.552547 6.238429 6.297077 6.531992 7.061481 6.308692 6.436318 7.653724 5.290346 6.207447 8.891864 3.417330 7.639875 6.194682 2.150133 3.864873 7.894379 1.080807 3.407462 2.156118 6.365423 5.498688 7.016110 7.164941 7.790400 7.791925 4.808697 5.853327 9.791284 8.954676 9.083893 8.293479 5.516756 8.789113 0.000000 5.615338 2.853426 2.866204 4.554670 7.807346 7.438592 8.854756 10.209440 7.556494 6.728265 8.393295 5.308069 7.908439 9.776241 3.416666 9.979054 9.089031 3.864538 2.150341 10.720073 3.407320 1.080805 2.155858 8.185095 6.613830 6.875500 7.378718 7.950287 8.604692 5.416481 5.079608 10.371838 9.798158 10.395290 10.266259 8.524686 11.699995 4.302696 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3402864 0.1158664 0.0950108 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= 1065 RedAO= T EigKep= 1.36D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.76D-07 NBFU= 1061 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= 1167 1167 1167 1167 1167 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88839529675 -2276.96209882755 -0.073703530799 -2276.96177013622 0.000328691329 -2276.96266257111 -0.000892434889 -2276.96269617381 -0.000033602700 -2276.96270259416 -0.000006420351 -2276.96270470949 -0.000002115335 -2276.96270474706 -0.000000037569 -2276.96270475653 -0.000000009468 -2276.96270475705 -0.000000000519 -2276.96270475740 -0.000000000356 -2276.96270475737 0.000000000036 -2276.96270476 12 2.269635240570e+03 -1.019398883361e+04 3.234383173864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243798647 LenY= 4242350235 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. PT39374.100S Thu Dec 9 18:27:48 2021 GINC-BELVIS4 PAULAPLA 09-Dec-2021 0 Single Point prochloraz CONF439 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9627048 RMSD=4.824e-09 Dipole=-0.4604805,-1.3875844,-1.2719514 Quadrupole=12.0546716,-4.1510189,-7.9036528,4.9546648,5.6117024,-6.744045 PG=C01 [X(C15H16Cl3N3O2)] 0 0.5793600172 1.5506660285 -0.0237474317 0 1.8880518306 -3.4717128428 -1.645259486 0 5.6315783871 0.4489514271 -1.6443414794 0 0.0780500564 -1.3152168359 -0.6716367905 0 -1.4325984373 -0.0834867404 2.8485275751 0 -2.3358443035 -0.4490214853 0.7882691228 0 -2.6492392962 1.622265721 1.933550171 0 -2.7025215338 3.7881690565 2.4431265988 0 -2.7155821974 0.0881423906 -0.5388604326 0 -1.7449438066 -1.7950017149 0.8185276827 0 -3.8627995338 -0.6768857794 -1.2105796121 0 -0.2336835313 -1.8077752541 0.656167651 0 -2.09315792 0.3012802129 1.9006290086 0 -5.1769865863 -0.6905254769 -0.4276693296 0 1.3658763005 -0.9215485729 -0.8569717264 0 -3.9377213721 2.0653515435 1.6563236463 0 -1.961801973 2.7114734153 2.4256611168 0 1.7592626763 0.4036248457 -0.6217219612 0 2.3372364737 -1.8088912921 -1.3394088004 0 -3.9417685732 3.3934246575 1.9772491791 0 3.0595197445 0.8362673157 -0.8572361816 0 3.6441052387 -1.4032876627 -1.5869292134 0 3.9881033304 -0.0792645494 -1.3392546725 0 -2.9820916366 1.1354711962 -0.4204252081 0 -1.8292871901 0.0487852431 -1.1742961144 0 -2.202053593 -2.3862457556 0.02599762 0 -1.9865828351 -2.2619277044 1.7747216877 0 -3.5479659581 -1.7040070599 -1.4199945038 0 -4.0173912799 -0.2142605292 -2.191184829 0 0.2367540909 -1.1700762412 1.405749194 0 0.1448318539 -2.8304973584 0.7566895257 0 -5.9161319268 -1.3289920128 -0.9174457072 0 -5.0298483862 -1.069831818 0.587601198 0 -5.6083072139 0.3119492467 -0.3581445424 0 -4.7045824693 1.3998388075 1.3063871939 0 -0.9335061116 2.6261010003 2.7388446732 0 -4.7657472794 4.0866950268 1.9108362523 0 3.3365709035 1.8640484353 -0.6700131477 0 4.373534114 -2.1066174247 -1.9629603712