Gaussian 16 GINC-CIBELES2-301 PAULAPLA Optimization prochloraz CONF456 gas EM64L-G16RevC.01 10-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-2940713/Gau-24969.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940713/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF456/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 CONF456 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 1.7209 1.7197 1.7227 1.4295 1.3432 1.209 1.4604 1.4573 1.3549 1.4187 1.3791 1.3691 1.2945 1.367 1.5266 1.0886 1.0905 1.5157 1.0883 1.0905 1.522 1.0933 1.0917 1.091 1.095 1.0897 1.0915 1.09 1.3936 1.3929 1.3581 1.0735 1.0781 1.3845 1.3844 1.0782 1.3846 1.0803 1.3846 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 115.8912 117.2592 125.9586 114.8243 131.9559 121.6554 106.1137 105.6059 115.2894 109.2294 107.5634 109.5328 109.2964 105.4616 114.4025 108.1081 109.9316 109.146 108.0997 106.8959 115.8772 106.5408 110.4224 109.1038 108.5554 105.8653 108.4208 110.7453 109.88 110.9429 108.796 108.0341 123.438 118.4946 118.0488 110.4156 111.8167 111.9569 107.2793 106.9556 108.1804 121.0495 121.2218 117.7169 105.4256 123.2852 131.2139 112.0872 121.6536 126.2553 119.0095 119.2737 121.7081 118.6951 119.5511 121.7455 110.7468 121.7014 127.5481 118.7883 120.3366 120.8748 118.7707 120.3488 120.8797 119.3646 119.3695 121.2649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 161.0721 39.1332 -80.141 -90.7719 90.5005 87.7211 -148.4689 -34.4803 -109.0936 14.7164 128.705 93.3696 -28.4517 -144.8009 -71.6795 166.4992 50.15 -165.4165 12.9919 -1.8756 176.5328 -138.8982 42.613 34.1835 -144.3053 174.7588 -2.4036 0.8854 -176.277 -176.1392 4.5343 -1.4892 179.1842 1.422 -179.2889 -0.8221 178.53 -62.359 176.0722 61.5601 173.9908 52.4221 -62.09 58.9085 -62.6602 -177.1723 -63.9421 57.8758 176.5882 57.3091 179.127 -62.1606 173.2307 -64.9514 53.761 -173.9274 -54.5613 67.0229 -53.7367 65.6293 -172.7865 61.1885 -179.4454 -57.8612 0.8251 -178.0951 179.5959 0.6757 -0.963 177.9872 -179.7315 -0.7813 -0.0683 -179.373 176.7781 -2.5266 -179.3965 0.816 -0.4792 179.7333 179.6276 -0.6986 0.6862 -179.64 -179.9951 0.3693 -0.2088 -179.8443 179.8942 -0.4703 0.2222 179.8577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2434.3999801079 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= 1.26D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.55D-07 NBFU= 624 Berny optimization. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00384 0.00450 0.00521 0.00617 0.01315 0.01381 0.01571 0.01727 0.01890 0.02190 0.02236 0.02250 0.02252 0.02269 0.02282 0.02291 0.02293 0.02294 0.02297 0.02362 0.02432 0.02473 0.02579 0.03335 0.03365 0.03956 0.04567 0.04937 0.05082 0.05200 0.05482 0.05637 0.05696 0.05843 0.06082 0.07201 0.08922 0.09557 0.10028 0.11125 0.12555 0.13248 0.13572 0.13711 0.15516 0.15894 0.15996 0.15999 0.16000 0.16004 0.16016 0.16031 0.20081 0.22095 0.22601 0.22844 0.23459 0.23538 0.24018 0.24549 0.24578 0.24839 0.24932 0.24996 0.25001 0.25111 0.25637 0.26938 0.27433 0.29138 0.30013 0.30260 0.31330 0.33268 0.33445 0.34185 0.34202 0.34443 0.34615 0.34657 0.34747 0.34816 0.34849 0.34873 0.34931 0.35077 0.35857 0.35954 0.36016 0.36226 0.36265 0.36694 0.37873 0.39731 0.40322 0.42568 0.43630 0.44046 0.44698 0.46761 0.47544 0.47970 0.48282 0.49235 0.51241 0.52109 0.52724 0.56758 0.68176 0.69391 1.00621 -5.63270999e-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 3.30753 3.30623 3.31298 2.74036 2.56801 2.30273 2.79259 2.78281 2.57741 2.70851 2.63108 2.61105 2.46752 2.61142 2.89991 2.05727 2.06202 2.87246 2.05555 2.06166 2.89420 2.07134 2.06680 2.06122 2.06935 2.06518 2.06839 2.06525 2.64975 2.64823 2.57982 2.02812 2.03686 2.62777 2.62771 2.03881 2.62708 2.04246 2.62715 2.04242 2.01571 2.04651 2.19071 1.99696 2.30516 2.12229 1.85164 1.84262 2.00907 1.89160 1.86260 1.91987 1.91869 1.85508 1.97761 1.88739 1.90384 1.90820 1.89193 1.89332 2.01686 1.85902 1.91946 1.90738 1.89935 1.85480 1.87839 1.91601 1.90447 1.93254 1.92063 1.91138 2.15495 2.06915 2.05864 1.92924 1.94391 1.94788 1.87845 1.87205 1.88934 2.11398 2.11752 2.05080 1.84188 2.13826 2.30215 1.95499 2.11017 2.21801 2.08054 2.07602 2.12662 2.07599 2.07983 2.12735 1.93329 2.12102 2.22883 2.06998 2.10130 2.11190 2.06962 2.10194 2.11163 2.08078 2.08042 2.12199 2.84419 0.73953 -1.35527 -1.58263 1.60520 1.55799 -2.56751 -0.57601 -1.93459 0.22310 2.21459 1.57931 -0.53888 -2.59473 -1.24989 2.91511 0.85925 -2.83989 0.26919 -0.04062 3.06847 -2.44146 0.73100 0.58849 -2.52223 3.05633 -0.04472 0.01366 -3.08739 -3.08072 0.06756 -0.02530 3.12298 0.02554 -3.12324 -0.01631 3.11520 -1.11190 3.04939 1.04654 3.02864 0.90675 -1.09611 0.99166 -1.13023 -3.13309 -1.12717 0.96703 3.08261 0.97928 3.07349 -1.09412 3.04016 -1.14882 0.96676 -3.03960 -0.95221 1.16166 -0.94389 1.14350 -3.02582 1.07463 -3.12116 -1.00730 0.04319 -3.09442 3.14026 0.00264 -0.04460 3.09179 -3.14157 -0.00518 0.00115 -3.12958 3.09680 -0.03393 -3.13760 0.00179 0.00002 3.13941 3.14132 -0.00109 0.00494 -3.13747 3.14010 -0.00033 0.00073 -3.13970 3.14067 -0.00209 -0.00011 3.14032 0.00001 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00004 -0.00006 -0.00006 0.00004 -0.00003 0.00000 0.00004 -0.00002 0.00006 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00005 -0.00005 -0.00001 -0.00005 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00003 0.00014 -0.00001 -0.00001 -0.00002 -0.00004 -0.00007 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00006 0.00002 -0.00007 0.00008 -0.00009 -0.00000 -0.00003 -0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00001 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-0.00002 -0.00010 -0.00014 -0.00005 0.00007 0.00003 0.00012 0.00010 0.00017 0.00006 -0.00003 0.00005 -0.00007 0.00003 0.00011 0.00018 0.00026 -0.00013 -0.00020 -0.00008 -0.00015 -0.00006 0.00005 -0.00011 0.00001 0.00003 -0.00002 0.00007 0.00002 -0.00001 0.00005 -0.00006 0.00005 0.00011 0.00010 0.00011 0.00012 0.00011 0.00011 0.00007 0.00006 0.00007 0.00009 -0.00009 -0.00006 -0.00001 -0.00018 -0.00015 0.00013 -0.00004 -0.00001 0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00006 0.00007 0.00005 -0.00004 0.00002 -0.00002 0.00004 -0.00005 -0.00000 -0.00007 -0.00003 0.00011 -0.00001 -0.00002 -0.00014 0.00003 0.00001 -0.00003 -0.00005 0.00004 0.00004 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00003 0.00002 0.00004 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00002 -0.00000 -0.00004 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00005 -0.00005 0.00003 0.00004 -0.00001 -0.00000 -0.00003 -0.00006 0.00004 -0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00004 -0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00003 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00040 -0.00033 -0.00035 0.00022 0.00021 -0.00003 -0.00002 0.00003 -0.00027 -0.00026 -0.00021 -0.00024 -0.00023 -0.00025 -0.00001 0.00000 -0.00002 0.00026 0.00047 0.00001 0.00022 -0.00048 -0.00068 -0.00014 -0.00034 0.00012 0.00027 -0.00018 -0.00003 -0.00013 -0.00020 0.00013 0.00007 -0.00003 0.00004 -0.00009 -0.00000 0.00020 0.00019 0.00018 0.00017 0.00016 0.00016 0.00014 0.00013 0.00012 0.00005 -0.00002 0.00001 0.00003 -0.00005 -0.00002 0.00004 -0.00003 -0.00000 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00009 -0.00004 -0.00004 -0.00005 -0.00004 0.00001 -0.00003 0.00002 -0.00006 -0.00001 -0.00007 -0.00002 0.00017 0.00008 -0.00000 -0.00010 0.00005 0.00003 -0.00001 -0.00003 0.00006 0.00004 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 3.30755 3.30624 3.31298 2.74036 2.56801 2.30272 2.79261 2.78280 2.57744 2.70846 2.63106 2.61107 2.46750 2.61142 2.89987 2.05727 2.06201 2.87244 2.05556 2.06165 2.89420 2.07134 2.06680 2.06121 2.06935 2.06517 2.06838 2.06525 2.64974 2.64822 2.57981 2.02813 2.03686 2.62778 2.62770 2.03880 2.62707 2.04246 2.62716 2.04242 2.01570 2.04646 2.19066 1.99699 2.30520 2.12228 1.85163 1.84259 2.00902 1.89164 1.86259 1.91989 1.91867 1.85510 1.97758 1.88738 1.90386 1.90821 1.89192 1.89333 2.01681 1.85902 1.91946 1.90742 1.89936 1.85481 1.87837 1.91597 1.90451 1.93251 1.92066 1.91140 2.15497 2.06915 2.05863 1.92924 1.94391 1.94788 1.87846 1.87206 1.88933 2.11398 2.11752 2.05081 1.84186 2.13825 2.30217 1.95501 2.11015 2.21801 2.08052 2.07603 2.12663 2.07599 2.07984 2.12734 1.93332 2.12100 2.22881 2.06997 2.10131 2.11190 2.06961 2.10194 2.11164 2.08077 2.08042 2.12200 2.84379 0.73921 -1.35562 -1.58241 1.60541 1.55796 -2.56753 -0.57598 -1.93486 0.22283 2.21438 1.57907 -0.53910 -2.59498 -1.24990 2.91511 0.85923 -2.83964 0.26966 -0.04061 3.06868 -2.44195 0.73032 0.58834 -2.52258 3.05645 -0.04445 0.01348 -3.08741 -3.08085 0.06736 -0.02517 3.12304 0.02551 -3.12320 -0.01639 3.11520 -1.11171 3.04958 1.04672 3.02881 0.90691 -1.09595 0.99180 -1.13010 -3.13296 -1.12712 0.96702 3.08262 0.97931 3.07344 -1.09414 3.04020 -1.14885 0.96675 -3.03967 -0.95227 1.16158 -0.94397 1.14342 -3.02591 1.07459 -3.12120 -1.00735 0.04315 -3.09441 3.14022 0.00266 -0.04466 3.09178 3.14155 -0.00520 0.00132 -3.12950 3.09680 -0.03402 -3.13755 0.00182 0.00001 3.13938 3.14138 -0.00104 0.00495 -3.13747 3.14009 -0.00033 0.00073 -3.13969 3.14068 -0.00209 -0.00008 3.14034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.001671 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.727232e-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 1.7503 1.7496 1.7532 1.4501 1.3589 1.2186 1.4778 1.4726 1.3639 1.4333 1.3923 1.3817 1.3058 1.3819 1.5346 1.0887 1.0912 1.52 1.0878 1.091 1.5315 1.0961 1.0937 1.0907 1.0951 1.0928 1.0945 1.0929 1.4022 1.4014 1.3652 1.0732 1.0779 1.3906 1.3905 1.0789 1.3902 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 22 115.4918 117.2563 125.5185 114.4172 132.0759 121.5983 106.091 105.5745 115.1115 108.3807 106.7192 110.0006 109.9326 106.288 113.3088 108.1395 109.0818 109.3319 108.3995 108.4793 115.5573 106.5142 109.9768 109.2851 108.8248 106.2721 107.6237 109.7792 109.1183 110.7264 110.0441 109.5139 123.4697 118.5536 117.9513 110.5374 111.3781 111.6055 107.6274 107.2604 108.251 121.122 121.3252 117.5023 105.5317 122.5131 131.9037 112.0127 120.9036 127.0824 119.2059 118.9472 121.8465 118.9455 119.1656 121.8882 110.7691 121.5257 127.7023 118.6012 120.3957 121.0029 118.5802 120.4321 120.9876 119.2198 119.1992 121.581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 162.9598 42.3722 -77.6513 -90.678 91.9713 89.2662 -147.1076 -33.0032 -110.8438 12.7825 126.8869 90.488 -30.8753 -148.6671 -71.6133 167.0235 49.2316 -162.714 15.4234 -2.3272 175.8101 -139.8855 41.8834 33.7177 -144.5134 175.1146 -2.5623 0.7826 -176.8943 -176.5122 3.8708 -1.4496 178.9334 1.4632 -178.9487 -0.9342 178.488 -63.7074 174.7173 59.9622 173.5281 51.9528 -62.8022 56.8177 -64.7575 -179.5126 -64.5822 55.407 176.6208 56.1086 176.0979 -62.6884 174.1881 -65.8226 55.3912 -174.1564 -54.5577 66.5579 -54.0811 65.5176 -173.3668 61.5718 -178.8295 -57.7139 2.4749 -177.2972 179.9235 0.1514 -2.5555 177.1465 180.0014 -0.2966 0.0659 -179.3116 177.4335 -1.944 -179.7714 0.1024 0.0012 179.875 179.9843 -0.0623 0.2829 -179.7636 179.9146 -0.0188 0.0416 -179.8918 179.9469 -0.1197 -0.0063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0513456038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.303623 1.096104 5.287228 4.418921 2.157762 5.938712 3.948586 5.621621 6.245425 7.032718 5.018344 7.503479 8.177494 8.364817 2.397388 2.481396 3.930227 5.050027 0.000000 5.623734 7.812973 10.597372 5.190935 4.609760 2.810363 3.498372 5.152978 2.167456 3.845535 1.093701 5.127622 3.512336 2.150071 6.364285 2.923761 4.811829 6.643707 7.559243 4.161977 7.979473 8.765348 8.929409 2.518509 3.068711 3.715790 4.269437 1.751981 0.000000 3.097632 4.163096 6.414142 2.088814 2.462310 2.738069 3.988731 5.747009 3.771694 2.161896 5.094080 1.090749 2.781724 5.404512 2.545107 5.228934 4.480360 2.991919 3.518867 6.123858 4.145882 4.546922 4.782791 4.147458 3.620867 3.052715 2.512313 5.848552 5.535991 0.000000 4.475000 3.036830 6.836178 2.083800 3.792701 3.435943 5.353079 7.326170 4.296935 2.156540 5.321873 1.095052 4.005909 5.133520 2.786012 6.424552 6.088749 3.874530 3.205164 7.501882 4.961468 4.452948 5.177713 5.003159 3.890894 2.495978 2.436506 6.087800 5.937290 1.785171 0.000000 7.138160 7.571098 11.372206 5.679053 6.220306 4.176494 5.749535 7.600458 3.524707 4.432596 2.171244 5.711493 5.306975 1.092846 6.969405 5.400545 7.111306 7.663033 7.846648 6.659872 9.003113 9.161180 9.659714 4.318094 3.798465 3.692549 4.830204 2.461692 2.500681 6.489894 6.175732 0.000000 6.054480 5.837287 9.800762 4.155709 5.655573 3.485723 5.529661 7.531502 2.835549 3.388828 2.183067 4.382032 4.818888 1.094545 5.418980 5.554375 6.831932 6.264437 6.175569 6.843389 7.569826 7.494798 8.090615 3.802506 2.632096 2.467184 4.039304 2.547737 3.071539 5.292907 4.774228 1.765447 0.000000 6.310612 6.602600 10.531132 4.642753 4.783796 2.958880 4.854850 6.950483 2.927288 2.914929 2.184642 4.316933 4.074075 1.092885 5.996720 4.883423 6.222832 6.763714 6.888400 6.241647 8.143130 8.248124 8.781943 3.919601 3.270568 2.258165 3.129064 3.076160 2.492022 5.064209 4.715845 1.759964 1.772480 0.000000 5.163746 8.622208 10.524168 5.718171 3.995026 3.059037 2.167183 3.314351 2.842569 4.453848 2.768590 5.530457 2.934256 4.039740 6.671536 1.073237 3.242448 6.574772 8.017409 2.229951 7.811086 9.073388 8.962375 2.516407 3.912229 4.788040 4.753093 3.217773 1.987002 5.551173 6.491489 4.479897 4.873951 4.150358 0.000000 3.384850 7.968825 8.161070 5.295582 2.647121 3.922838 2.144920 2.136360 4.631343 4.851358 5.805258 4.879792 2.703481 6.904724 5.527791 3.241427 1.077861 4.845661 6.814929 3.195906 5.658533 7.435291 6.913817 4.114459 5.201477 5.823750 5.015954 6.370670 5.623458 4.087122 5.811354 7.782254 7.316238 6.731783 4.219570 0.000000 5.893954 10.527565 11.189890 7.551294 5.441436 5.281478 3.250802 2.152397 5.074279 6.732133 5.296003 7.474336 4.644098 6.703780 8.159098 2.197554 3.164649 7.603347 9.559372 1.078891 8.555364 10.352982 9.884799 4.271068 5.995298 7.261329 7.025782 5.409225 4.617707 7.180724 8.520464 7.086744 7.457533 6.887564 2.742476 4.183586 0.000000 2.848327 5.614129 2.866997 4.552248 6.256786 6.277725 6.382246 6.807528 6.321878 6.437176 7.801837 5.295594 6.170883 8.625967 3.417095 7.353705 6.066605 2.150052 3.864552 7.556783 1.080825 3.407457 2.156082 5.946993 5.834228 7.004802 7.174547 7.942802 8.386414 4.818129 5.860695 9.630499 8.299399 8.818453 7.991806 5.528513 8.381695 0.000000 5.615209 2.853509 2.866283 4.554137 7.816732 7.421021 8.744829 10.019217 7.562815 6.727247 8.803157 5.311144 7.878797 8.912292 3.416880 9.791510 8.974974 3.864972 2.150387 10.490477 3.407329 1.080804 2.155940 7.797210 6.679826 6.863618 7.387875 9.046166 9.678217 5.421665 5.085232 9.891584 8.178113 8.990029 10.082674 8.474116 11.424488 4.302740 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3171332 0.1216456 0.0972115 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= 636 631 636 636 636 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 2423.7003963986 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 -0.0516397451 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2397.8965166797 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 -0.0500583061 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2411.3921254788 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 -0.0507518812 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2420.2869569296 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 -0.0515683475 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2417.2007717462 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 -0.0512899517 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2418.1930382202 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 -0.0513475964 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2418.8485078798 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 -0.0514036554 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2418.7811903832 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 -0.0513934614 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2418.7603328270 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 -0.0513935228 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2418.6551268087 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 -0.0513859349 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= 1.32D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.32D-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= 636 636 636 636 636 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.27104626597 -2276.43765009415 -0.166603828175 -2276.79213098625 -0.354480892098 -2276.84246007425 -0.050329087999 -2276.87863306771 -0.036172993461 -2276.87968044814 -0.001047380432 -2276.87979244797 -0.000111999829 -2276.87980297518 -0.000010527210 -2276.87980448077 -0.000001505595 -2276.87980471315 -0.000000232382 -2276.87980472061 -0.000000007453 -2276.87980472174 -0.000000001129 -2276.87980472197 -0.000000000233 -2276.87980472202 -0.000000000053 -2276.87980472216 -0.000000000140 -2276.87980472186 0.000000000300 -2276.87980472 16 2.270632947305e+03 -1.023698961783e+04 3.255128231301e+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. -2.78590634e-01 1.81103999e+00 -7.41789864e-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 -0.009306699 0.009701229 0.005138172 -0.002793449 -0.014326832 -0.003167620 0.013830223 0.004538163 -0.002057314 -0.011983983 0.000142955 -0.006289300 0.009417552 -0.006800143 0.012648888 -0.001261520 -0.000834303 -0.000748656 0.000001633 -0.003219411 -0.001874852 0.002644085 0.014304668 0.004512007 0.000115386 0.004865400 -0.007199987 -0.001092606 -0.009652698 -0.000928727 -0.003081209 0.001877954 -0.000856622 -0.000615864 -0.005270417 0.009734666 -0.003654325 0.000757049 -0.004139751 -0.001489313 -0.003429649 -0.000591159 0.006110916 0.001058301 0.001090614 -0.010891655 -0.002300842 -0.005475337 0.014904754 -0.002560232 0.006045632 0.004239639 -0.001347641 -0.002871002 0.002818633 0.005019632 -0.000525828 -0.010584135 0.007217168 -0.002459860 0.001621316 0.004777342 0.001555311 0.003888227 -0.003457375 -0.001412074 -0.006344831 -0.001935828 0.000643756 0.000464165 0.000361732 0.001232664 0.001776379 -0.001390482 0.000136892 0.001042420 0.000600407 -0.000772979 0.000069463 0.001152045 0.001842469 -0.000202656 0.001100258 -0.001764466 -0.000323093 0.000630643 0.001412133 -0.000405728 0.002307668 -0.000631008 0.000844011 -0.000906003 -0.001313779 -0.002186830 -0.000256254 -0.000716150 0.001539028 -0.000574835 -0.001345506 0.000445360 -0.000787232 0.001773126 0.000902784 -0.000453224 0.000042513 -0.000227844 -0.001581906 -0.000364060 -0.000620398 0.000467607 -0.000042393 0.000046342 0.000529629 0.000017366 0.000343822 -0.000324545 -0.000277777 0.014904754 0.004683335 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.88367580262 -2276.88367847238 -0.000002669762 -2276.88367846353 0.000000008849 -2276.88367850998 -0.000000046444 -2276.88367851281 -0.000000002829 -2276.88367851327 -0.000000000460 -2276.88367851326 0.000000000004 -2276.88367851346 -0.000000000200 -2276.88367851 8 2.269951029645e+03 -1.020499366627e+04 3.239555217241e+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) PT97431.200S Fri Dec 10 01:09:11 2021 -3.44868702e-01 1.79130782e+00 -7.44608278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.8836785 9.949E-9 1.004E-5 12.6509146,-3.8422408,-8.8086738,3.5399843,6.1246087,-7.1223985 C01 [X(C15H16Cl3N3O2)] -0.5296338 -1.3318865 -1.3519342 -0.000007259 0.000000608 0.000003009 -0.000002411 -0.000003259 -0.000000025 -0.000001871 -0.000000649 0.000000572 -0.000014189 -0.000005719 0.000023493 -0.000008099 0.000004371 -0.000006052 0.000002362 -0.000007171 0.000001420 -0.000040147 -0.000016099 0.000014518 0.000015713 -0.000005884 0.000003349 0.000009067 0.000002564 0.000007025 -0.000016497 -0.000000965 0.000005693 0.000004391 -0.000001516 0.000002063 0.000011233 0.000006409 -0.000032001 0.000029238 0.000016619 -0.000011038 0.000003979 -0.000001997 -0.000000530 0.000005712 -0.000004144 -0.000002944 0.000020108 0.000010027 -0.000021151 -0.000021500 0.000029449 -0.000008325 -0.000004620 -0.000005065 0.000004876 0.000000772 0.000006241 -0.000001377 0.000018454 -0.000031813 0.000020591 0.000015266 0.000007374 -0.000001259 -0.000000419 -0.000011249 -0.000005412 -0.000006531 0.000010208 0.000005426 -0.000006390 -0.000000996 -0.000001859 -0.000002317 -0.000001489 -0.000000365 -0.000006146 0.000000945 -0.000007459 0.000002165 -0.000000956 -0.000004532 0.000003745 0.000003413 -0.000000260 -0.000000003 0.000004656 0.000003289 -0.000002640 0.000001136 -0.000000930 0.000003357 -0.000000364 0.000004460 0.000002409 0.000002699 0.000000569 -0.000001994 0.000001705 0.000002905 0.000001078 0.000000145 -0.000002953 -0.000008693 -0.000008399 -0.000000588 0.000000102 0.000000095 0.000002912 0.000004394 -0.000001347 0.000001276 -0.000000163 -0.000002508 0.000000353 -0.000001658 0.000002927 0.000001261 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-CIBELES2-301 PAULAPLA Optimization prochloraz CONF456 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 CONF456 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/CONF456/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 1.7503 1.7496 1.7532 1.4501 1.3589 1.2186 1.4778 1.4726 1.3639 1.4333 1.3923 1.3817 1.3058 1.3819 1.5346 1.0887 1.0912 1.52 1.0878 1.091 1.5315 1.0961 1.0937 1.0907 1.0951 1.0928 1.0945 1.0929 1.4022 1.4014 1.3652 1.0732 1.0779 1.3906 1.3905 1.0789 1.3902 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 22 115.4918 117.2563 125.5185 114.4172 132.0759 121.5983 106.091 105.5745 115.1115 108.3807 106.7192 110.0006 109.9326 106.288 113.3088 108.1395 109.0818 109.3319 108.3995 108.4793 115.5573 106.5142 109.9768 109.2851 108.8248 106.2721 107.6237 109.7792 109.1183 110.7264 110.0441 109.5139 123.4697 118.5536 117.9513 110.5374 111.3781 111.6055 107.6274 107.2604 108.251 121.122 121.3252 117.5023 105.5317 122.5131 131.9037 112.0127 120.9036 127.0824 119.2059 118.9472 121.8465 118.9455 119.1656 121.8882 110.7691 121.5257 127.7023 118.6012 120.3957 121.0029 118.5802 120.4321 120.9876 119.2198 119.1992 121.581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 162.9598 42.3722 -77.6513 -90.678 91.9713 89.2662 -147.1076 -33.0032 -110.8438 12.7825 126.8869 90.488 -30.8753 -148.6671 -71.6133 167.0235 49.2316 -162.714 15.4234 -2.3272 175.8101 -139.8855 41.8834 33.7177 -144.5134 175.1146 -2.5623 0.7826 -176.8943 -176.5122 3.8708 -1.4496 178.9334 1.4632 -178.9487 -0.9342 178.488 -63.7074 174.7173 59.9622 173.5281 51.9528 -62.8022 56.8177 -64.7575 -179.5126 -64.5822 55.407 176.6208 56.1086 176.0979 -62.6884 174.1881 -65.8226 55.3912 -174.1564 -54.5577 66.5579 -54.0811 65.5176 -173.3668 61.5718 -178.8295 -57.7139 2.4749 -177.2972 179.9235 0.1514 -2.5555 177.1465 -179.9986 -0.2966 0.0659 -179.3116 177.4335 -1.944 -179.7714 0.1024 0.0012 179.875 179.9843 -0.0623 0.2829 -179.7636 179.9146 -0.0188 0.0416 -179.8918 179.9469 -0.1197 -0.0063 179.9271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00359 0.00423 0.00472 0.00567 0.00610 0.00956 0.01141 0.01181 0.01604 0.01667 0.01713 0.01822 0.02010 0.02054 0.02303 0.02424 0.02580 0.02661 0.02925 0.02954 0.03025 0.03405 0.03654 0.03870 0.04324 0.04429 0.04574 0.04668 0.04845 0.05115 0.05447 0.05915 0.06226 0.06510 0.07473 0.08149 0.08400 0.08710 0.09864 0.09926 0.10615 0.10905 0.11315 0.11487 0.11843 0.12141 0.12693 0.13768 0.14192 0.14334 0.15872 0.15939 0.16117 0.16218 0.16338 0.18253 0.18524 0.19510 0.20512 0.21343 0.22085 0.22324 0.22995 0.23328 0.23583 0.24460 0.24682 0.25443 0.25690 0.26117 0.26240 0.27289 0.28691 0.29592 0.30614 0.31652 0.32545 0.32574 0.33014 0.33053 0.33316 0.33440 0.33801 0.33821 0.33998 0.34226 0.34610 0.34826 0.35477 0.36495 0.36577 0.36813 0.37014 0.37617 0.38131 0.39162 0.39726 0.40062 0.42191 0.43064 0.43781 0.46101 0.46550 0.47022 0.49891 0.50613 0.54513 0.57995 0.69497 0.81062 Angle between quadratic step and forces= 75.29 degrees. 1 2 0.00046316 0.00000025 0.00000010 0.00000001 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 3.30753 3.30623 3.31298 2.74036 2.56801 2.30273 2.79259 2.78281 2.57741 2.70851 2.63108 2.61105 2.46752 2.61142 2.89991 2.05727 2.06202 2.87246 2.05555 2.06166 2.89420 2.07134 2.06680 2.06122 2.06935 2.06518 2.06839 2.06525 2.64975 2.64823 2.57982 2.02812 2.03686 2.62777 2.62771 2.03881 2.62708 2.04246 2.62715 2.04242 2.01571 2.04651 2.19071 1.99696 2.30516 2.12229 1.85164 1.84262 2.00907 1.89160 1.86260 1.91987 1.91869 1.85508 1.97761 1.88739 1.90384 1.90820 1.89193 1.89332 2.01686 1.85902 1.91946 1.90738 1.89935 1.85480 1.87839 1.91601 1.90447 1.93254 1.92063 1.91138 2.15495 2.06915 2.05864 1.92924 1.94391 1.94788 1.87845 1.87205 1.88934 2.11398 2.11752 2.05080 1.84188 2.13826 2.30215 1.95499 2.11017 2.21801 2.08054 2.07602 2.12662 2.07599 2.07983 2.12735 1.93329 2.12102 2.22883 2.06998 2.10130 2.11190 2.06962 2.10194 2.11163 2.08078 2.08042 2.12199 2.84419 0.73953 -1.35527 -1.58263 1.60520 1.55799 -2.56751 -0.57601 -1.93459 0.22310 2.21459 1.57931 -0.53888 -2.59473 -1.24989 2.91511 0.85925 -2.83989 0.26919 -0.04062 3.06847 -2.44146 0.73100 0.58849 -2.52223 3.05633 -0.04472 0.01366 -3.08739 -3.08072 0.06756 -0.02530 3.12298 0.02554 -3.12324 -0.01631 3.11520 -1.11190 3.04939 1.04654 3.02864 0.90675 -1.09611 0.99166 -1.13023 -3.13309 -1.12717 0.96703 3.08261 0.97928 3.07349 -1.09412 3.04016 -1.14882 0.96676 -3.03960 -0.95221 1.16166 -0.94389 1.14350 -3.02582 1.07463 -3.12116 -1.00730 0.04319 -3.09442 3.14026 0.00264 -0.04460 3.09179 -3.14157 -0.00518 0.00115 -3.12958 3.09680 -0.03393 -3.13760 0.00179 0.00002 3.13941 3.14132 -0.00109 0.00494 -3.13747 3.14010 -0.00033 0.00073 -3.13970 3.14067 -0.00209 -0.00011 3.14032 0.00001 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.07134 2.06681 2.06122 2.06936 2.06517 2.06838 2.06525 2.64975 2.64822 2.57979 2.02814 2.03686 2.62780 2.62770 2.03880 2.62706 2.04246 2.62718 2.04241 2.01570 2.04644 2.19072 1.99699 2.30535 2.12217 1.85162 1.84257 2.00905 1.89167 1.86262 1.91984 1.91865 1.85508 1.97755 1.88735 1.90387 1.90823 1.89194 1.89334 2.01686 1.85899 1.91946 1.90741 1.89935 1.85481 1.87839 1.91601 1.90454 1.93245 1.92069 1.91134 2.15493 2.06910 2.05872 1.92923 1.94392 1.94789 1.87846 1.87205 1.88933 2.11398 2.11751 2.05082 1.84185 2.13830 2.30212 1.95503 2.11013 2.21800 2.08055 2.07601 2.12662 2.07598 2.07985 2.12734 1.93335 2.12099 2.22880 2.06996 2.10131 2.11191 2.06960 2.10196 2.11163 2.08077 2.08040 2.12201 2.84394 0.73939 -1.35541 -1.58244 1.60535 1.55796 -2.56754 -0.57599 -1.93470 0.22298 2.21453 1.57925 -0.53891 -2.59479 -1.24987 2.91515 0.85927 -2.83969 0.26966 -0.04051 3.06883 -2.44262 0.72960 0.58799 -2.52298 3.05671 -0.04397 0.01346 -3.08722 -3.08109 0.06714 -0.02514 3.12308 0.02549 -3.12324 -0.01639 3.11525 -1.11173 3.04956 1.04671 3.02876 0.90687 -1.09598 0.99181 -1.13008 -3.13293 -1.12709 0.96707 3.08259 0.97930 3.07346 -1.09421 3.04022 -1.14880 0.96671 -3.03964 -0.95225 1.16162 -0.94396 1.14344 -3.02588 1.07459 -3.12121 -1.00734 0.04312 -3.09444 3.14022 0.00265 -0.04464 3.09180 3.14154 -0.00520 0.00133 -3.12954 3.09656 -0.03431 -3.13755 0.00182 0.00003 3.13940 3.14139 -0.00105 0.00496 -3.13748 3.14009 -0.00034 0.00073 -3.13970 3.14066 -0.00210 -0.00007 3.14036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.002467 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.457927e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2418.6551268087 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 -0.0513859349 0.000000 5.437654 0.000000 5.418434 5.420954 0.000000 2.981527 2.978335 5.907281 0.000000 3.877161 6.532492 8.406816 4.018865 0.000000 3.607632 5.721052 8.359969 2.931768 2.275583 0.000000 3.629378 7.632587 8.957835 4.705417 2.282272 2.397313 0.000000 4.479390 9.396150 9.617139 6.498284 4.059421 4.586000 2.228579 0.000000 3.660882 5.926462 8.437615 3.138482 3.632187 1.477777 2.913829 4.806765 0.000000 4.159506 4.695048 8.094962 2.397533 2.664918 1.472599 3.712193 5.891925 2.519052 0.000000 5.166495 6.902521 9.849426 4.396321 4.680542 2.542342 3.805485 5.592646 1.534567 3.384836 0.000000 3.524895 3.544522 6.697415 1.450137 3.031607 2.500097 4.340488 6.296773 3.357516 1.520039 4.540611 0.000000 3.480953 6.507944 8.467038 3.704671 1.218551 1.363909 1.433280 3.575112 2.527055 2.385231 3.577078 3.058719 0.000000 6.144860 6.635847 10.366690 4.616790 5.273373 3.166675 4.962055 6.935464 2.593914 3.373485 1.531544 4.627320 4.378824 0.000000 2.724817 2.719957 4.549223 1.358933 4.721690 4.058382 5.408201 6.894678 4.226427 3.636959 5.581551 2.376101 4.556229 5.922378 0.000000 4.576770 8.584236 9.992327 5.619231 3.549720 3.114337 1.392308 2.260827 3.117716 4.554273 3.510233 5.409847 2.582117 4.828137 6.410582 0.000000 3.620417 8.265217 8.773729 5.416826 2.817978 3.600858 1.381707 1.305756 4.106956 4.776861 5.109962 5.087117 2.457373 6.318335 5.831199 2.216761 0.000000 1.750270 4.010489 4.005697 2.404697 4.750260 4.393479 5.108650 6.190350 4.499540 4.379523 5.975650 3.244001 4.568414 6.626284 1.402187 6.123602 5.228650 0.000000 4.013318 1.749581 4.005348 2.406392 5.897358 5.293611 6.782290 8.271476 5.463230 4.615198 6.706468 3.256855 5.850441 6.834514 1.401380 7.796049 7.190128 2.396832 0.000000 4.988881 9.577310 10.335735 6.604117 4.386728 4.347111 2.195493 1.381904 4.309213 5.775356 4.753115 6.459535 3.611053 6.138531 7.209154 1.365185 2.140935 6.681741 8.610203 0.000000 2.711655 4.533306 2.717664 3.681009 5.910929 5.765531 6.263089 7.038388 5.844173 5.728636 7.310867 4.491255 5.832578 7.980323 2.440779 7.278583 6.163406 1.390556 2.783731 7.674365 0.000000 4.534408 2.714001 2.717415 3.682221 6.879108 6.486440 7.706060 8.945376 6.623485 5.913574 7.926156 4.501583 6.895850 8.155667 2.440537 8.749329 7.915913 2.784171 1.390523 9.421097 2.426864 0.000000 4.000353 4.001564 1.753156 4.154254 6.864367 6.663227 7.462168 8.381968 6.763190 6.361448 8.169026 4.983939 6.866994 8.641276 2.796068 8.502965 7.450350 2.391046 2.390791 8.987858 1.390190 1.390229 0.000000 3.220725 6.516596 8.299987 3.625554 3.795532 2.093709 2.491293 4.019105 1.088663 3.358532 2.163999 3.969287 2.625432 3.515305 4.460125 2.554842 3.493116 4.393027 5.785206 3.538312 5.644002 6.796750 6.716197 0.000000 3.463953 5.033173 7.711274 2.408712 4.173293 2.074190 3.776085 5.596818 1.091173 2.567655 2.165008 3.030324 3.224069 2.828585 3.475815 4.123125 4.831366 3.920025 4.611566 5.227589 5.242179 5.783320 6.025363 1.744187 0.000000 4.811329 4.538331 8.484924 2.600037 3.713140 2.085460 4.476090 6.669954 2.579453 1.087751 3.072553 2.142060 3.279290 2.655096 3.943718 5.092992 5.645635 4.876278 4.762751 6.383250 6.221047 6.131537 6.733533 3.602108 2.422193 0.000000 4.937916 5.310678 8.791251 3.336829 2.481341 2.099816 3.974016 6.142593 3.373859 1.090981 4.029897 2.132519 2.580676 3.867542 4.471870 4.850371 4.998114 5.190835 5.353774 6.061282 6.489019 6.622635 7.092324 4.173565 3.603580 1.767973 0.000000 5.431298 7.290179 9.984672 4.873529 5.578735 3.436924 4.429176 5.936561 2.124286 4.303623 1.096104 5.287228 4.418921 2.157762 5.938712 3.948586 5.621621 6.245425 7.032718 5.018344 7.503479 8.177494 8.364817 2.397388 2.481396 3.930227 5.050027 0.000000 5.623734 7.812973 10.597372 5.190935 4.609760 2.810363 3.498372 5.152978 2.167456 3.845535 1.093701 5.127622 3.512336 2.150071 6.364285 2.923761 4.811829 6.643707 7.559243 4.161977 7.979473 8.765348 8.929409 2.518509 3.068711 3.715790 4.269437 1.751981 0.000000 3.097632 4.163096 6.414142 2.088814 2.462310 2.738069 3.988731 5.747009 3.771694 2.161896 5.094080 1.090749 2.781724 5.404512 2.545107 5.228934 4.480360 2.991919 3.518867 6.123858 4.145882 4.546922 4.782791 4.147458 3.620867 3.052715 2.512313 5.848552 5.535991 0.000000 4.475000 3.036830 6.836178 2.083800 3.792701 3.435943 5.353079 7.326170 4.296935 2.156540 5.321873 1.095052 4.005909 5.133520 2.786012 6.424552 6.088749 3.874530 3.205164 7.501882 4.961468 4.452948 5.177713 5.003159 3.890894 2.495978 2.436506 6.087800 5.937290 1.785171 0.000000 7.138160 7.571098 11.372206 5.679053 6.220306 4.176494 5.749535 7.600458 3.524707 4.432596 2.171244 5.711493 5.306975 1.092846 6.969405 5.400545 7.111306 7.663033 7.846648 6.659872 9.003113 9.161180 9.659714 4.318094 3.798465 3.692549 4.830204 2.461692 2.500681 6.489894 6.175732 0.000000 6.054480 5.837287 9.800762 4.155709 5.655573 3.485723 5.529661 7.531502 2.835549 3.388828 2.183067 4.382032 4.818888 1.094545 5.418980 5.554375 6.831932 6.264437 6.175569 6.843389 7.569826 7.494798 8.090615 3.802506 2.632096 2.467184 4.039304 2.547737 3.071539 5.292907 4.774228 1.765447 0.000000 6.310612 6.602600 10.531132 4.642753 4.783796 2.958880 4.854850 6.950483 2.927288 2.914929 2.184642 4.316933 4.074075 1.092885 5.996720 4.883423 6.222832 6.763714 6.888400 6.241647 8.143130 8.248124 8.781943 3.919601 3.270568 2.258165 3.129064 3.076160 2.492022 5.064209 4.715845 1.759964 1.772480 0.000000 5.163746 8.622208 10.524168 5.718171 3.995026 3.059037 2.167183 3.314351 2.842569 4.453848 2.768590 5.530457 2.934256 4.039740 6.671536 1.073237 3.242448 6.574772 8.017409 2.229951 7.811086 9.073388 8.962375 2.516407 3.912229 4.788040 4.753093 3.217773 1.987002 5.551173 6.491489 4.479897 4.873951 4.150358 0.000000 3.384850 7.968825 8.161070 5.295582 2.647121 3.922838 2.144920 2.136360 4.631343 4.851358 5.805258 4.879792 2.703481 6.904724 5.527791 3.241427 1.077861 4.845661 6.814929 3.195906 5.658533 7.435291 6.913817 4.114459 5.201477 5.823750 5.015954 6.370670 5.623458 4.087122 5.811354 7.782254 7.316238 6.731783 4.219570 0.000000 5.893954 10.527565 11.189890 7.551294 5.441436 5.281478 3.250802 2.152397 5.074279 6.732133 5.296003 7.474336 4.644098 6.703780 8.159098 2.197554 3.164649 7.603347 9.559372 1.078891 8.555364 10.352982 9.884799 4.271068 5.995298 7.261329 7.025782 5.409225 4.617707 7.180724 8.520464 7.086744 7.457533 6.887564 2.742476 4.183586 0.000000 2.848327 5.614129 2.866997 4.552248 6.256786 6.277725 6.382246 6.807528 6.321878 6.437176 7.801837 5.295594 6.170883 8.625967 3.417095 7.353705 6.066605 2.150052 3.864552 7.556783 1.080825 3.407457 2.156082 5.946993 5.834228 7.004802 7.174547 7.942802 8.386414 4.818129 5.860695 9.630499 8.299399 8.818453 7.991806 5.528513 8.381695 0.000000 5.615209 2.853509 2.866283 4.554137 7.816732 7.421021 8.744829 10.019217 7.562815 6.727247 8.803157 5.311144 7.878797 8.912292 3.416880 9.791510 8.974974 3.864972 2.150387 10.490477 3.407329 1.080804 2.155940 7.797210 6.679826 6.863618 7.387875 9.046166 9.678217 5.421665 5.085232 9.891584 8.178113 8.990029 10.082674 8.474116 11.424488 4.302740 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3171332 0.1216456 0.0972115 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= 1.32D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.32D-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= 636 631 636 636 636 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88367851344 -2276.88367851329 0.000000000147 -2276.88367851 2 2.269951029188e+03 -1.020499366802e+04 3.239555219449e+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. 12064 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 75.99% 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= 2.77D+02 6.25D+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= 7.38D+01 1.52D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 7.96D-01 7.56D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 3.96D-03 6.06D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 1.26D-05 3.90D-04. 107 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 2.57D-08 1.47D-05. 55 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 4.00D-11 4.75D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 5.55D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.26D-15 Solved reduced A of dimension 750 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.503 -3.789 266.380 -13.837 7.237 172.203 386.072 -8.269 409.761 -25.347 12.314 281.276 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103618.300S Fri Dec 10 02:27:53 2021 -3.44869447e-01 1.79130889e+00 -7.44607500e-01 2.88502986e+02 -3.78855791e+00 2.66379906e+02 -1.38372901e+01 7.23658504e+00 1.72202903e+02 -1.6667 -0.0010 0.0008 0.0011 1.1694 3.0006 21.4684 26.5153 31.0799 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 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-0.000002640 0.000001135 -0.000000930 0.000003355 -0.000000356 0.000004461 0.000002407 0.000002700 0.000000568 -0.000001996 0.000001708 0.000002906 0.000001077 0.000000151 -0.000002962 -0.000008707 -0.000008403 -0.000000596 0.000000083 0.000000101 0.000002907 0.000004377 -0.000001330 0.000001272 -0.000000161 -0.000002500 0.000000354 -0.000001659 0.000002929 0.000001262 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 10-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=checkguess=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/CONF456/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 CONF456 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 2418.6551268087 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 -0.0513859349 0.000000 5.437654 0.000000 5.418434 5.420954 0.000000 2.981527 2.978335 5.907281 0.000000 3.877161 6.532492 8.406816 4.018865 0.000000 3.607632 5.721052 8.359969 2.931768 2.275583 0.000000 3.629378 7.632587 8.957835 4.705417 2.282272 2.397313 0.000000 4.479390 9.396150 9.617139 6.498284 4.059421 4.586000 2.228579 0.000000 3.660882 5.926462 8.437615 3.138482 3.632187 1.477777 2.913829 4.806765 0.000000 4.159506 4.695048 8.094962 2.397533 2.664918 1.472599 3.712193 5.891925 2.519052 0.000000 5.166495 6.902521 9.849426 4.396321 4.680542 2.542342 3.805485 5.592646 1.534567 3.384836 0.000000 3.524895 3.544522 6.697415 1.450137 3.031607 2.500097 4.340488 6.296773 3.357516 1.520039 4.540611 0.000000 3.480953 6.507944 8.467038 3.704671 1.218551 1.363909 1.433280 3.575112 2.527055 2.385231 3.577078 3.058719 0.000000 6.144860 6.635847 10.366690 4.616790 5.273373 3.166675 4.962055 6.935464 2.593914 3.373485 1.531544 4.627320 4.378824 0.000000 2.724817 2.719957 4.549223 1.358933 4.721690 4.058382 5.408201 6.894678 4.226427 3.636959 5.581551 2.376101 4.556229 5.922378 0.000000 4.576770 8.584236 9.992327 5.619231 3.549720 3.114337 1.392308 2.260827 3.117716 4.554273 3.510233 5.409847 2.582117 4.828137 6.410582 0.000000 3.620417 8.265217 8.773729 5.416826 2.817978 3.600858 1.381707 1.305756 4.106956 4.776861 5.109962 5.087117 2.457373 6.318335 5.831199 2.216761 0.000000 1.750270 4.010489 4.005697 2.404697 4.750260 4.393479 5.108650 6.190350 4.499540 4.379523 5.975650 3.244001 4.568414 6.626284 1.402187 6.123602 5.228650 0.000000 4.013318 1.749581 4.005348 2.406392 5.897358 5.293611 6.782290 8.271476 5.463230 4.615198 6.706468 3.256855 5.850441 6.834514 1.401380 7.796049 7.190128 2.396832 0.000000 4.988881 9.577310 10.335735 6.604117 4.386728 4.347111 2.195493 1.381904 4.309213 5.775356 4.753115 6.459535 3.611053 6.138531 7.209154 1.365185 2.140935 6.681741 8.610203 0.000000 2.711655 4.533306 2.717664 3.681009 5.910929 5.765531 6.263089 7.038388 5.844173 5.728636 7.310867 4.491255 5.832578 7.980323 2.440779 7.278583 6.163406 1.390556 2.783731 7.674365 0.000000 4.534408 2.714001 2.717415 3.682221 6.879108 6.486440 7.706060 8.945376 6.623485 5.913574 7.926156 4.501583 6.895850 8.155667 2.440537 8.749329 7.915913 2.784171 1.390523 9.421097 2.426864 0.000000 4.000353 4.001564 1.753156 4.154254 6.864367 6.663227 7.462168 8.381968 6.763190 6.361448 8.169026 4.983939 6.866994 8.641276 2.796068 8.502965 7.450350 2.391046 2.390791 8.987858 1.390190 1.390229 0.000000 3.220725 6.516596 8.299987 3.625554 3.795532 2.093709 2.491293 4.019105 1.088663 3.358532 2.163999 3.969287 2.625432 3.515305 4.460125 2.554842 3.493116 4.393027 5.785206 3.538312 5.644002 6.796750 6.716197 0.000000 3.463953 5.033173 7.711274 2.408712 4.173293 2.074190 3.776085 5.596818 1.091173 2.567655 2.165008 3.030324 3.224069 2.828585 3.475815 4.123125 4.831366 3.920025 4.611566 5.227589 5.242179 5.783320 6.025363 1.744187 0.000000 4.811329 4.538331 8.484924 2.600037 3.713140 2.085460 4.476090 6.669954 2.579453 1.087751 3.072553 2.142060 3.279290 2.655096 3.943718 5.092992 5.645635 4.876278 4.762751 6.383250 6.221047 6.131537 6.733533 3.602108 2.422193 0.000000 4.937916 5.310678 8.791251 3.336829 2.481341 2.099816 3.974016 6.142593 3.373859 1.090981 4.029897 2.132519 2.580676 3.867542 4.471870 4.850371 4.998114 5.190835 5.353774 6.061282 6.489019 6.622635 7.092324 4.173565 3.603580 1.767973 0.000000 5.431298 7.290179 9.984672 4.873529 5.578735 3.436924 4.429176 5.936561 2.124286 4.303623 1.096104 5.287228 4.418921 2.157762 5.938712 3.948586 5.621621 6.245425 7.032718 5.018344 7.503479 8.177494 8.364817 2.397388 2.481396 3.930227 5.050027 0.000000 5.623734 7.812973 10.597372 5.190935 4.609760 2.810363 3.498372 5.152978 2.167456 3.845535 1.093701 5.127622 3.512336 2.150071 6.364285 2.923761 4.811829 6.643707 7.559243 4.161977 7.979473 8.765348 8.929409 2.518509 3.068711 3.715790 4.269437 1.751981 0.000000 3.097632 4.163096 6.414142 2.088814 2.462310 2.738069 3.988731 5.747009 3.771694 2.161896 5.094080 1.090749 2.781724 5.404512 2.545107 5.228934 4.480360 2.991919 3.518867 6.123858 4.145882 4.546922 4.782791 4.147458 3.620867 3.052715 2.512313 5.848552 5.535991 0.000000 4.475000 3.036830 6.836178 2.083800 3.792701 3.435943 5.353079 7.326170 4.296935 2.156540 5.321873 1.095052 4.005909 5.133520 2.786012 6.424552 6.088749 3.874530 3.205164 7.501882 4.961468 4.452948 5.177713 5.003159 3.890894 2.495978 2.436506 6.087800 5.937290 1.785171 0.000000 7.138160 7.571098 11.372206 5.679053 6.220306 4.176494 5.749535 7.600458 3.524707 4.432596 2.171244 5.711493 5.306975 1.092846 6.969405 5.400545 7.111306 7.663033 7.846648 6.659872 9.003113 9.161180 9.659714 4.318094 3.798465 3.692549 4.830204 2.461692 2.500681 6.489894 6.175732 0.000000 6.054480 5.837287 9.800762 4.155709 5.655573 3.485723 5.529661 7.531502 2.835549 3.388828 2.183067 4.382032 4.818888 1.094545 5.418980 5.554375 6.831932 6.264437 6.175569 6.843389 7.569826 7.494798 8.090615 3.802506 2.632096 2.467184 4.039304 2.547737 3.071539 5.292907 4.774228 1.765447 0.000000 6.310612 6.602600 10.531132 4.642753 4.783796 2.958880 4.854850 6.950483 2.927288 2.914929 2.184642 4.316933 4.074075 1.092885 5.996720 4.883423 6.222832 6.763714 6.888400 6.241647 8.143130 8.248124 8.781943 3.919601 3.270568 2.258165 3.129064 3.076160 2.492022 5.064209 4.715845 1.759964 1.772480 0.000000 5.163746 8.622208 10.524168 5.718171 3.995026 3.059037 2.167183 3.314351 2.842569 4.453848 2.768590 5.530457 2.934256 4.039740 6.671536 1.073237 3.242448 6.574772 8.017409 2.229951 7.811086 9.073388 8.962375 2.516407 3.912229 4.788040 4.753093 3.217773 1.987002 5.551173 6.491489 4.479897 4.873951 4.150358 0.000000 3.384850 7.968825 8.161070 5.295582 2.647121 3.922838 2.144920 2.136360 4.631343 4.851358 5.805258 4.879792 2.703481 6.904724 5.527791 3.241427 1.077861 4.845661 6.814929 3.195906 5.658533 7.435291 6.913817 4.114459 5.201477 5.823750 5.015954 6.370670 5.623458 4.087122 5.811354 7.782254 7.316238 6.731783 4.219570 0.000000 5.893954 10.527565 11.189890 7.551294 5.441436 5.281478 3.250802 2.152397 5.074279 6.732133 5.296003 7.474336 4.644098 6.703780 8.159098 2.197554 3.164649 7.603347 9.559372 1.078891 8.555364 10.352982 9.884799 4.271068 5.995298 7.261329 7.025782 5.409225 4.617707 7.180724 8.520464 7.086744 7.457533 6.887564 2.742476 4.183586 0.000000 2.848327 5.614129 2.866997 4.552248 6.256786 6.277725 6.382246 6.807528 6.321878 6.437176 7.801837 5.295594 6.170883 8.625967 3.417095 7.353705 6.066605 2.150052 3.864552 7.556783 1.080825 3.407457 2.156082 5.946993 5.834228 7.004802 7.174547 7.942802 8.386414 4.818129 5.860695 9.630499 8.299399 8.818453 7.991806 5.528513 8.381695 0.000000 5.615209 2.853509 2.866283 4.554137 7.816732 7.421021 8.744829 10.019217 7.562815 6.727247 8.803157 5.311144 7.878797 8.912292 3.416880 9.791510 8.974974 3.864972 2.150387 10.490477 3.407329 1.080804 2.155940 7.797210 6.679826 6.863618 7.387875 9.046166 9.678217 5.421665 5.085232 9.891584 8.178113 8.990029 10.082674 8.474116 11.424488 4.302740 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3171332 0.1216456 0.0972115 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= 1.32D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.32D-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= 636 631 636 636 636 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88367851331 -2276.88367851 1 2.269951029523e+03 -1.020499367291e+04 3.239555224000e+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. PT941.600S Fri Dec 10 02:28:37 2021 GINC-CIBELES2-301 PAULAPLA 10-Dec-2021 0 Wavefunction prochloraz CONF456 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8836785 RMSD=3.567e-09 Dipole=-0.529634,-1.3318877,-1.3519346 Quadrupole=12.650916,-3.8422434,-8.8086726,3.539992,6.1246104,-7.1224011 PG=C01 [X(C15H16Cl3N3O2)] 0 0.5206447745 1.5657866399 0.055546938 0 1.8602655311 -3.4044875954 -1.6965566481 0 5.5699586995 0.5477182552 -1.6259382666 0 0.038516838 -1.2877797242 -0.6615414971 0 -1.4899220381 -0.1663848631 2.8821321211 0 -2.3648067811 -0.4665698942 0.8030111483 0 -2.5675051408 1.6224539536 1.961460413 0 -2.4623144818 3.7627516562 2.5735282013 0 -2.7798725577 0.084057869 -0.5040293687 0 -1.778486381 -1.8173931159 0.8102515702 0 -4.2225879649 -0.2364712592 -0.9172227571 0 -0.2665624016 -1.8176688919 0.6533892284 0 -2.1107404009 0.2643631347 1.9261471894 0 -4.5336143535 -1.7203456493 -1.1340352822 0 1.3214358532 -0.8784500868 -0.8439365898 0 -3.7563264766 2.2180164957 1.5485079902 0 -1.8408524201 2.6145084585 2.5914755184 0 1.704576253 0.4443242243 -0.5801199947 0 2.2973225312 -1.7454338031 -1.3536930763 0 -3.664889306 3.5238456029 1.936036601 0 2.9996760961 0.8935538497 -0.8136930879 0 3.5990388871 -1.3228787647 -1.5997338003 0 3.9329745034 -0.0019908456 -1.3231859445 0 -2.6284154118 1.1619855744 -0.4861501885 0 -2.0839926836 -0.3104945824 -1.2461463344 0 -2.2250206997 -2.3847507331 -0.0033298385 0 -2.0270870372 -2.3090643638 1.751897781 0 -4.4094775173 0.3122641487 -1.8474950769 0 -4.9211328619 0.1662241888 -0.1782680888 0 0.2010750975 -1.1972343089 1.4189677462 0 0.11812653 -2.84034798 0.726052748 0 -5.5468322236 -1.8467656525 -1.5235473334 0 -3.8432085527 -2.1717376531 -1.8534894823 0 -4.4723639616 -2.2849577259 -0.2003015338 0 -4.5417520906 1.6660475536 1.0686392628 0 -0.8755771479 2.4046200841 3.0227232752 0 -4.3973292252 4.3046363643 1.8022359195 0 3.2690289206 1.9189955102 -0.6036890213 0 4.3320629034 -2.0107262084 -1.9968225491 Gaussian 16 10-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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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/CONF456/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 CONF456 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 2418.6551268087 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 -0.0513859349 0.000000 5.437654 0.000000 5.418434 5.420954 0.000000 2.981527 2.978335 5.907281 0.000000 3.877161 6.532492 8.406816 4.018865 0.000000 3.607632 5.721052 8.359969 2.931768 2.275583 0.000000 3.629378 7.632587 8.957835 4.705417 2.282272 2.397313 0.000000 4.479390 9.396150 9.617139 6.498284 4.059421 4.586000 2.228579 0.000000 3.660882 5.926462 8.437615 3.138482 3.632187 1.477777 2.913829 4.806765 0.000000 4.159506 4.695048 8.094962 2.397533 2.664918 1.472599 3.712193 5.891925 2.519052 0.000000 5.166495 6.902521 9.849426 4.396321 4.680542 2.542342 3.805485 5.592646 1.534567 3.384836 0.000000 3.524895 3.544522 6.697415 1.450137 3.031607 2.500097 4.340488 6.296773 3.357516 1.520039 4.540611 0.000000 3.480953 6.507944 8.467038 3.704671 1.218551 1.363909 1.433280 3.575112 2.527055 2.385231 3.577078 3.058719 0.000000 6.144860 6.635847 10.366690 4.616790 5.273373 3.166675 4.962055 6.935464 2.593914 3.373485 1.531544 4.627320 4.378824 0.000000 2.724817 2.719957 4.549223 1.358933 4.721690 4.058382 5.408201 6.894678 4.226427 3.636959 5.581551 2.376101 4.556229 5.922378 0.000000 4.576770 8.584236 9.992327 5.619231 3.549720 3.114337 1.392308 2.260827 3.117716 4.554273 3.510233 5.409847 2.582117 4.828137 6.410582 0.000000 3.620417 8.265217 8.773729 5.416826 2.817978 3.600858 1.381707 1.305756 4.106956 4.776861 5.109962 5.087117 2.457373 6.318335 5.831199 2.216761 0.000000 1.750270 4.010489 4.005697 2.404697 4.750260 4.393479 5.108650 6.190350 4.499540 4.379523 5.975650 3.244001 4.568414 6.626284 1.402187 6.123602 5.228650 0.000000 4.013318 1.749581 4.005348 2.406392 5.897358 5.293611 6.782290 8.271476 5.463230 4.615198 6.706468 3.256855 5.850441 6.834514 1.401380 7.796049 7.190128 2.396832 0.000000 4.988881 9.577310 10.335735 6.604117 4.386728 4.347111 2.195493 1.381904 4.309213 5.775356 4.753115 6.459535 3.611053 6.138531 7.209154 1.365185 2.140935 6.681741 8.610203 0.000000 2.711655 4.533306 2.717664 3.681009 5.910929 5.765531 6.263089 7.038388 5.844173 5.728636 7.310867 4.491255 5.832578 7.980323 2.440779 7.278583 6.163406 1.390556 2.783731 7.674365 0.000000 4.534408 2.714001 2.717415 3.682221 6.879108 6.486440 7.706060 8.945376 6.623485 5.913574 7.926156 4.501583 6.895850 8.155667 2.440537 8.749329 7.915913 2.784171 1.390523 9.421097 2.426864 0.000000 4.000353 4.001564 1.753156 4.154254 6.864367 6.663227 7.462168 8.381968 6.763190 6.361448 8.169026 4.983939 6.866994 8.641276 2.796068 8.502965 7.450350 2.391046 2.390791 8.987858 1.390190 1.390229 0.000000 3.220725 6.516596 8.299987 3.625554 3.795532 2.093709 2.491293 4.019105 1.088663 3.358532 2.163999 3.969287 2.625432 3.515305 4.460125 2.554842 3.493116 4.393027 5.785206 3.538312 5.644002 6.796750 6.716197 0.000000 3.463953 5.033173 7.711274 2.408712 4.173293 2.074190 3.776085 5.596818 1.091173 2.567655 2.165008 3.030324 3.224069 2.828585 3.475815 4.123125 4.831366 3.920025 4.611566 5.227589 5.242179 5.783320 6.025363 1.744187 0.000000 4.811329 4.538331 8.484924 2.600037 3.713140 2.085460 4.476090 6.669954 2.579453 1.087751 3.072553 2.142060 3.279290 2.655096 3.943718 5.092992 5.645635 4.876278 4.762751 6.383250 6.221047 6.131537 6.733533 3.602108 2.422193 0.000000 4.937916 5.310678 8.791251 3.336829 2.481341 2.099816 3.974016 6.142593 3.373859 1.090981 4.029897 2.132519 2.580676 3.867542 4.471870 4.850371 4.998114 5.190835 5.353774 6.061282 6.489019 6.622635 7.092324 4.173565 3.603580 1.767973 0.000000 5.431298 7.290179 9.984672 4.873529 5.578735 3.436924 4.429176 5.936561 2.124286 4.303623 1.096104 5.287228 4.418921 2.157762 5.938712 3.948586 5.621621 6.245425 7.032718 5.018344 7.503479 8.177494 8.364817 2.397388 2.481396 3.930227 5.050027 0.000000 5.623734 7.812973 10.597372 5.190935 4.609760 2.810363 3.498372 5.152978 2.167456 3.845535 1.093701 5.127622 3.512336 2.150071 6.364285 2.923761 4.811829 6.643707 7.559243 4.161977 7.979473 8.765348 8.929409 2.518509 3.068711 3.715790 4.269437 1.751981 0.000000 3.097632 4.163096 6.414142 2.088814 2.462310 2.738069 3.988731 5.747009 3.771694 2.161896 5.094080 1.090749 2.781724 5.404512 2.545107 5.228934 4.480360 2.991919 3.518867 6.123858 4.145882 4.546922 4.782791 4.147458 3.620867 3.052715 2.512313 5.848552 5.535991 0.000000 4.475000 3.036830 6.836178 2.083800 3.792701 3.435943 5.353079 7.326170 4.296935 2.156540 5.321873 1.095052 4.005909 5.133520 2.786012 6.424552 6.088749 3.874530 3.205164 7.501882 4.961468 4.452948 5.177713 5.003159 3.890894 2.495978 2.436506 6.087800 5.937290 1.785171 0.000000 7.138160 7.571098 11.372206 5.679053 6.220306 4.176494 5.749535 7.600458 3.524707 4.432596 2.171244 5.711493 5.306975 1.092846 6.969405 5.400545 7.111306 7.663033 7.846648 6.659872 9.003113 9.161180 9.659714 4.318094 3.798465 3.692549 4.830204 2.461692 2.500681 6.489894 6.175732 0.000000 6.054480 5.837287 9.800762 4.155709 5.655573 3.485723 5.529661 7.531502 2.835549 3.388828 2.183067 4.382032 4.818888 1.094545 5.418980 5.554375 6.831932 6.264437 6.175569 6.843389 7.569826 7.494798 8.090615 3.802506 2.632096 2.467184 4.039304 2.547737 3.071539 5.292907 4.774228 1.765447 0.000000 6.310612 6.602600 10.531132 4.642753 4.783796 2.958880 4.854850 6.950483 2.927288 2.914929 2.184642 4.316933 4.074075 1.092885 5.996720 4.883423 6.222832 6.763714 6.888400 6.241647 8.143130 8.248124 8.781943 3.919601 3.270568 2.258165 3.129064 3.076160 2.492022 5.064209 4.715845 1.759964 1.772480 0.000000 5.163746 8.622208 10.524168 5.718171 3.995026 3.059037 2.167183 3.314351 2.842569 4.453848 2.768590 5.530457 2.934256 4.039740 6.671536 1.073237 3.242448 6.574772 8.017409 2.229951 7.811086 9.073388 8.962375 2.516407 3.912229 4.788040 4.753093 3.217773 1.987002 5.551173 6.491489 4.479897 4.873951 4.150358 0.000000 3.384850 7.968825 8.161070 5.295582 2.647121 3.922838 2.144920 2.136360 4.631343 4.851358 5.805258 4.879792 2.703481 6.904724 5.527791 3.241427 1.077861 4.845661 6.814929 3.195906 5.658533 7.435291 6.913817 4.114459 5.201477 5.823750 5.015954 6.370670 5.623458 4.087122 5.811354 7.782254 7.316238 6.731783 4.219570 0.000000 5.893954 10.527565 11.189890 7.551294 5.441436 5.281478 3.250802 2.152397 5.074279 6.732133 5.296003 7.474336 4.644098 6.703780 8.159098 2.197554 3.164649 7.603347 9.559372 1.078891 8.555364 10.352982 9.884799 4.271068 5.995298 7.261329 7.025782 5.409225 4.617707 7.180724 8.520464 7.086744 7.457533 6.887564 2.742476 4.183586 0.000000 2.848327 5.614129 2.866997 4.552248 6.256786 6.277725 6.382246 6.807528 6.321878 6.437176 7.801837 5.295594 6.170883 8.625967 3.417095 7.353705 6.066605 2.150052 3.864552 7.556783 1.080825 3.407457 2.156082 5.946993 5.834228 7.004802 7.174547 7.942802 8.386414 4.818129 5.860695 9.630499 8.299399 8.818453 7.991806 5.528513 8.381695 0.000000 5.615209 2.853509 2.866283 4.554137 7.816732 7.421021 8.744829 10.019217 7.562815 6.727247 8.803157 5.311144 7.878797 8.912292 3.416880 9.791510 8.974974 3.864972 2.150387 10.490477 3.407329 1.080804 2.155940 7.797210 6.679826 6.863618 7.387875 9.046166 9.678217 5.421665 5.085232 9.891584 8.178113 8.990029 10.082674 8.474116 11.424488 4.302740 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3171332 0.1216456 0.0972115 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= 1.32D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.32D-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= 636 631 636 636 636 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88367851331 -2276.88367851 1 2.269951029523e+03 -1.020499367291e+04 3.239555224000e+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 4.7477 261.15 0.0038 0.000 94 99 0.11071 96 98 -0.14462 97 98 0.68262 -2276.70920437 2 Singlet-A 4.8257 256.93 0.0090 0.000 94 99 -0.37698 96 98 0.55702 97 98 0.17882 97 99 0.10852 3 Singlet-A 4.9479 250.58 0.0002 0.000 97 99 0.69591 4 Singlet-A 5.2270 237.20 0.0220 0.000 96 100 -0.14083 97 100 0.57814 97 101 -0.33567 5 Singlet-A 5.2940 234.20 0.0002 0.000 95 98 0.69473 6 Singlet-A 5.3036 233.77 0.0197 0.000 95 98 -0.11620 96 100 -0.41753 97 100 0.20642 97 101 0.48142 7 Singlet-A 5.3388 232.23 0.0108 0.000 96 100 0.52530 97 100 0.31843 97 101 0.30432 8 Singlet-A 5.4328 228.22 0.0240 0.000 94 98 0.43355 95 99 -0.10530 96 99 0.53728 9 Singlet-A 5.4542 227.32 0.0068 0.000 95 99 0.69293 10 Singlet-A 5.5831 222.07 0.0006 0.000 94 100 0.68593 94 101 0.11243 PT47162.700S Fri Dec 10 03:02:31 2021 GINC-CIBELES2-301 PAULAPLA 10-Dec-2021 0 Electronic spectrum prochloraz CONF456 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8836785 RMSD=4.736e-09 PG=C01 [X(C15H16Cl3N3O2)] 0 0.5206447745 1.5657866399 0.055546938 0 1.8602655311 -3.4044875954 -1.6965566481 0 5.5699586995 0.5477182552 -1.6259382666 0 0.038516838 -1.2877797242 -0.6615414971 0 -1.4899220381 -0.1663848631 2.8821321211 0 -2.3648067811 -0.4665698942 0.8030111483 0 -2.5675051408 1.6224539536 1.961460413 0 -2.4623144818 3.7627516562 2.5735282013 0 -2.7798725577 0.084057869 -0.5040293687 0 -1.778486381 -1.8173931159 0.8102515702 0 -4.2225879649 -0.2364712592 -0.9172227571 0 -0.2665624016 -1.8176688919 0.6533892284 0 -2.1107404009 0.2643631347 1.9261471894 0 -4.5336143535 -1.7203456493 -1.1340352822 0 1.3214358532 -0.8784500868 -0.8439365898 0 -3.7563264766 2.2180164957 1.5485079902 0 -1.8408524201 2.6145084585 2.5914755184 0 1.704576253 0.4443242243 -0.5801199947 0 2.2973225312 -1.7454338031 -1.3536930763 0 -3.664889306 3.5238456029 1.936036601 0 2.9996760961 0.8935538497 -0.8136930879 0 3.5990388871 -1.3228787647 -1.5997338003 0 3.9329745034 -0.0019908456 -1.3231859445 0 -2.6284154118 1.1619855744 -0.4861501885 0 -2.0839926836 -0.3104945824 -1.2461463344 0 -2.2250206997 -2.3847507331 -0.0033298385 0 -2.0270870372 -2.3090643638 1.751897781 0 -4.4094775173 0.3122641487 -1.8474950769 0 -4.9211328619 0.1662241888 -0.1782680888 0 0.2010750975 -1.1972343089 1.4189677462 0 0.11812653 -2.84034798 0.726052748 0 -5.5468322236 -1.8467656525 -1.5235473334 0 -3.8432085527 -2.1717376531 -1.8534894823 0 -4.4723639616 -2.2849577259 -0.2003015338 0 -4.5417520906 1.6660475536 1.0686392628 0 -0.8755771479 2.4046200841 3.0227232752 0 -4.3973292252 4.3046363643 1.8022359195 0 3.2690289206 1.9189955102 -0.6036890213 0 4.3320629034 -2.0107262084 -1.9968225491 Gaussian 16 10-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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/CONF456/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 CONF456 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 2418.6551268087 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 -0.0513859349 0.000000 5.437654 0.000000 5.418434 5.420954 0.000000 2.981527 2.978335 5.907281 0.000000 3.877161 6.532492 8.406816 4.018865 0.000000 3.607632 5.721052 8.359969 2.931768 2.275583 0.000000 3.629378 7.632587 8.957835 4.705417 2.282272 2.397313 0.000000 4.479390 9.396150 9.617139 6.498284 4.059421 4.586000 2.228579 0.000000 3.660882 5.926462 8.437615 3.138482 3.632187 1.477777 2.913829 4.806765 0.000000 4.159506 4.695048 8.094962 2.397533 2.664918 1.472599 3.712193 5.891925 2.519052 0.000000 5.166495 6.902521 9.849426 4.396321 4.680542 2.542342 3.805485 5.592646 1.534567 3.384836 0.000000 3.524895 3.544522 6.697415 1.450137 3.031607 2.500097 4.340488 6.296773 3.357516 1.520039 4.540611 0.000000 3.480953 6.507944 8.467038 3.704671 1.218551 1.363909 1.433280 3.575112 2.527055 2.385231 3.577078 3.058719 0.000000 6.144860 6.635847 10.366690 4.616790 5.273373 3.166675 4.962055 6.935464 2.593914 3.373485 1.531544 4.627320 4.378824 0.000000 2.724817 2.719957 4.549223 1.358933 4.721690 4.058382 5.408201 6.894678 4.226427 3.636959 5.581551 2.376101 4.556229 5.922378 0.000000 4.576770 8.584236 9.992327 5.619231 3.549720 3.114337 1.392308 2.260827 3.117716 4.554273 3.510233 5.409847 2.582117 4.828137 6.410582 0.000000 3.620417 8.265217 8.773729 5.416826 2.817978 3.600858 1.381707 1.305756 4.106956 4.776861 5.109962 5.087117 2.457373 6.318335 5.831199 2.216761 0.000000 1.750270 4.010489 4.005697 2.404697 4.750260 4.393479 5.108650 6.190350 4.499540 4.379523 5.975650 3.244001 4.568414 6.626284 1.402187 6.123602 5.228650 0.000000 4.013318 1.749581 4.005348 2.406392 5.897358 5.293611 6.782290 8.271476 5.463230 4.615198 6.706468 3.256855 5.850441 6.834514 1.401380 7.796049 7.190128 2.396832 0.000000 4.988881 9.577310 10.335735 6.604117 4.386728 4.347111 2.195493 1.381904 4.309213 5.775356 4.753115 6.459535 3.611053 6.138531 7.209154 1.365185 2.140935 6.681741 8.610203 0.000000 2.711655 4.533306 2.717664 3.681009 5.910929 5.765531 6.263089 7.038388 5.844173 5.728636 7.310867 4.491255 5.832578 7.980323 2.440779 7.278583 6.163406 1.390556 2.783731 7.674365 0.000000 4.534408 2.714001 2.717415 3.682221 6.879108 6.486440 7.706060 8.945376 6.623485 5.913574 7.926156 4.501583 6.895850 8.155667 2.440537 8.749329 7.915913 2.784171 1.390523 9.421097 2.426864 0.000000 4.000353 4.001564 1.753156 4.154254 6.864367 6.663227 7.462168 8.381968 6.763190 6.361448 8.169026 4.983939 6.866994 8.641276 2.796068 8.502965 7.450350 2.391046 2.390791 8.987858 1.390190 1.390229 0.000000 3.220725 6.516596 8.299987 3.625554 3.795532 2.093709 2.491293 4.019105 1.088663 3.358532 2.163999 3.969287 2.625432 3.515305 4.460125 2.554842 3.493116 4.393027 5.785206 3.538312 5.644002 6.796750 6.716197 0.000000 3.463953 5.033173 7.711274 2.408712 4.173293 2.074190 3.776085 5.596818 1.091173 2.567655 2.165008 3.030324 3.224069 2.828585 3.475815 4.123125 4.831366 3.920025 4.611566 5.227589 5.242179 5.783320 6.025363 1.744187 0.000000 4.811329 4.538331 8.484924 2.600037 3.713140 2.085460 4.476090 6.669954 2.579453 1.087751 3.072553 2.142060 3.279290 2.655096 3.943718 5.092992 5.645635 4.876278 4.762751 6.383250 6.221047 6.131537 6.733533 3.602108 2.422193 0.000000 4.937916 5.310678 8.791251 3.336829 2.481341 2.099816 3.974016 6.142593 3.373859 1.090981 4.029897 2.132519 2.580676 3.867542 4.471870 4.850371 4.998114 5.190835 5.353774 6.061282 6.489019 6.622635 7.092324 4.173565 3.603580 1.767973 0.000000 5.431298 7.290179 9.984672 4.873529 5.578735 3.436924 4.429176 5.936561 2.124286 4.303623 1.096104 5.287228 4.418921 2.157762 5.938712 3.948586 5.621621 6.245425 7.032718 5.018344 7.503479 8.177494 8.364817 2.397388 2.481396 3.930227 5.050027 0.000000 5.623734 7.812973 10.597372 5.190935 4.609760 2.810363 3.498372 5.152978 2.167456 3.845535 1.093701 5.127622 3.512336 2.150071 6.364285 2.923761 4.811829 6.643707 7.559243 4.161977 7.979473 8.765348 8.929409 2.518509 3.068711 3.715790 4.269437 1.751981 0.000000 3.097632 4.163096 6.414142 2.088814 2.462310 2.738069 3.988731 5.747009 3.771694 2.161896 5.094080 1.090749 2.781724 5.404512 2.545107 5.228934 4.480360 2.991919 3.518867 6.123858 4.145882 4.546922 4.782791 4.147458 3.620867 3.052715 2.512313 5.848552 5.535991 0.000000 4.475000 3.036830 6.836178 2.083800 3.792701 3.435943 5.353079 7.326170 4.296935 2.156540 5.321873 1.095052 4.005909 5.133520 2.786012 6.424552 6.088749 3.874530 3.205164 7.501882 4.961468 4.452948 5.177713 5.003159 3.890894 2.495978 2.436506 6.087800 5.937290 1.785171 0.000000 7.138160 7.571098 11.372206 5.679053 6.220306 4.176494 5.749535 7.600458 3.524707 4.432596 2.171244 5.711493 5.306975 1.092846 6.969405 5.400545 7.111306 7.663033 7.846648 6.659872 9.003113 9.161180 9.659714 4.318094 3.798465 3.692549 4.830204 2.461692 2.500681 6.489894 6.175732 0.000000 6.054480 5.837287 9.800762 4.155709 5.655573 3.485723 5.529661 7.531502 2.835549 3.388828 2.183067 4.382032 4.818888 1.094545 5.418980 5.554375 6.831932 6.264437 6.175569 6.843389 7.569826 7.494798 8.090615 3.802506 2.632096 2.467184 4.039304 2.547737 3.071539 5.292907 4.774228 1.765447 0.000000 6.310612 6.602600 10.531132 4.642753 4.783796 2.958880 4.854850 6.950483 2.927288 2.914929 2.184642 4.316933 4.074075 1.092885 5.996720 4.883423 6.222832 6.763714 6.888400 6.241647 8.143130 8.248124 8.781943 3.919601 3.270568 2.258165 3.129064 3.076160 2.492022 5.064209 4.715845 1.759964 1.772480 0.000000 5.163746 8.622208 10.524168 5.718171 3.995026 3.059037 2.167183 3.314351 2.842569 4.453848 2.768590 5.530457 2.934256 4.039740 6.671536 1.073237 3.242448 6.574772 8.017409 2.229951 7.811086 9.073388 8.962375 2.516407 3.912229 4.788040 4.753093 3.217773 1.987002 5.551173 6.491489 4.479897 4.873951 4.150358 0.000000 3.384850 7.968825 8.161070 5.295582 2.647121 3.922838 2.144920 2.136360 4.631343 4.851358 5.805258 4.879792 2.703481 6.904724 5.527791 3.241427 1.077861 4.845661 6.814929 3.195906 5.658533 7.435291 6.913817 4.114459 5.201477 5.823750 5.015954 6.370670 5.623458 4.087122 5.811354 7.782254 7.316238 6.731783 4.219570 0.000000 5.893954 10.527565 11.189890 7.551294 5.441436 5.281478 3.250802 2.152397 5.074279 6.732133 5.296003 7.474336 4.644098 6.703780 8.159098 2.197554 3.164649 7.603347 9.559372 1.078891 8.555364 10.352982 9.884799 4.271068 5.995298 7.261329 7.025782 5.409225 4.617707 7.180724 8.520464 7.086744 7.457533 6.887564 2.742476 4.183586 0.000000 2.848327 5.614129 2.866997 4.552248 6.256786 6.277725 6.382246 6.807528 6.321878 6.437176 7.801837 5.295594 6.170883 8.625967 3.417095 7.353705 6.066605 2.150052 3.864552 7.556783 1.080825 3.407457 2.156082 5.946993 5.834228 7.004802 7.174547 7.942802 8.386414 4.818129 5.860695 9.630499 8.299399 8.818453 7.991806 5.528513 8.381695 0.000000 5.615209 2.853509 2.866283 4.554137 7.816732 7.421021 8.744829 10.019217 7.562815 6.727247 8.803157 5.311144 7.878797 8.912292 3.416880 9.791510 8.974974 3.864972 2.150387 10.490477 3.407329 1.080804 2.155940 7.797210 6.679826 6.863618 7.387875 9.046166 9.678217 5.421665 5.085232 9.891584 8.178113 8.990029 10.082674 8.474116 11.424488 4.302740 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3171332 0.1216456 0.0972115 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= 9.64D-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= 1170 1170 1170 1170 1170 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88799997597 -2276.96172052428 -0.073720548316 -2276.96139693919 0.000323585094 -2276.96228470615 -0.000887766958 -2276.96231862567 -0.000033919525 -2276.96232488000 -0.000006254322 -2276.96232698386 -0.000002103868 -2276.96232702202 -0.000000038158 -2276.96232703098 -0.000000008962 -2276.96232703162 -0.000000000633 -2276.96232703149 0.000000000131 -2276.96232703173 -0.000000000240 -2276.96232703175 -0.000000000023 -2276.96232703 13 2.269633601156e+03 -1.020522079854e+04 3.240021129480e+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. PT42878.600S Fri Dec 10 03:32:19 2021 GINC-CIBELES2-301 PAULAPLA 10-Dec-2021 0 Single Point prochloraz CONF456 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.962327 RMSD=1.720e-09 Dipole=-0.5464763,-1.3001718,-1.340904 Quadrupole=12.2480607,-3.8547175,-8.3933432,3.6161977,6.0710329,-6.8912263 PG=C01 [X(C15H16Cl3N3O2)] 0 0.5206447745 1.5657866399 0.055546938 0 1.8602655311 -3.4044875954 -1.6965566481 0 5.5699586995 0.5477182552 -1.6259382666 0 0.038516838 -1.2877797242 -0.6615414971 0 -1.4899220381 -0.1663848631 2.8821321211 0 -2.3648067811 -0.4665698942 0.8030111483 0 -2.5675051408 1.6224539536 1.961460413 0 -2.4623144818 3.7627516562 2.5735282013 0 -2.7798725577 0.084057869 -0.5040293687 0 -1.778486381 -1.8173931159 0.8102515702 0 -4.2225879649 -0.2364712592 -0.9172227571 0 -0.2665624016 -1.8176688919 0.6533892284 0 -2.1107404009 0.2643631347 1.9261471894 0 -4.5336143535 -1.7203456493 -1.1340352822 0 1.3214358532 -0.8784500868 -0.8439365898 0 -3.7563264766 2.2180164957 1.5485079902 0 -1.8408524201 2.6145084585 2.5914755184 0 1.704576253 0.4443242243 -0.5801199947 0 2.2973225312 -1.7454338031 -1.3536930763 0 -3.664889306 3.5238456029 1.936036601 0 2.9996760961 0.8935538497 -0.8136930879 0 3.5990388871 -1.3228787647 -1.5997338003 0 3.9329745034 -0.0019908456 -1.3231859445 0 -2.6284154118 1.1619855744 -0.4861501885 0 -2.0839926836 -0.3104945824 -1.2461463344 0 -2.2250206997 -2.3847507331 -0.0033298385 0 -2.0270870372 -2.3090643638 1.751897781 0 -4.4094775173 0.3122641487 -1.8474950769 0 -4.9211328619 0.1662241888 -0.1782680888 0 0.2010750975 -1.1972343089 1.4189677462 0 0.11812653 -2.84034798 0.726052748 0 -5.5468322236 -1.8467656525 -1.5235473334 0 -3.8432085527 -2.1717376531 -1.8534894823 0 -4.4723639616 -2.2849577259 -0.2003015338 0 -4.5417520906 1.6660475536 1.0686392628 0 -0.8755771479 2.4046200841 3.0227232752 0 -4.3973292252 4.3046363643 1.8022359195 0 3.2690289206 1.9189955102 -0.6036890213 0 4.3320629034 -2.0107262084 -1.9968225491