Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF10 gas EM64L-G16RevC.01 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617262/Gau-49031.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617262/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF10/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF10 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7303 1.7245 1.3924 1.418 1.4061 1.4127 1.3368 1.4369 1.3419 1.3096 1.3078 1.3502 1.5371 1.5256 1.5263 1.5227 1.0926 1.0922 1.0952 1.5256 1.094 1.0959 1.0874 1.0915 1.3927 1.3911 1.5226 1.091 1.0924 1.386 1.3834 1.08 1.0899 1.0906 1.0921 1.3829 1.0805 1.3831 1.0806 1.0784 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.5766 109.5487 120.9279 109.6012 129.1929 102.6983 102.6207 106.7495 107.8572 113.2076 108.6679 109.2064 110.9787 101.5511 113.3638 106.7515 113.5896 111.2342 109.933 103.7884 109.4111 110.4786 112.9929 111.8096 108.2994 114.6475 109.9272 107.1215 109.3988 109.3077 106.0689 111.3009 107.7519 109.7697 110.9306 108.8219 108.2112 122.9195 119.8455 117.1646 114.0479 109.7176 107.9004 109.6194 109.2417 105.9883 121.938 116.3079 121.7531 122.1904 119.252 118.557 110.9263 112.1812 111.5547 106.824 107.3594 107.7399 119.2692 120.1111 120.6169 118.9973 120.3803 120.6218 110.1894 123.2116 126.5988 119.3722 120.019 120.6085 114.8867 121.7622 123.3505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 23.234 139.8584 -96.9535 -31.3018 90.922 -147.8895 -3.9264 -120.0108 118.7995 -15.001 -135.8598 104.9993 174.9902 0.5136 -97.3332 24.4983 142.1286 75.948 -162.2205 -44.5902 -0.6541 179.5059 -174.5385 5.6215 -0.2256 179.4933 0.4746 -179.6922 -0.1515 -179.8654 177.0471 57.0802 -61.8584 -67.5846 172.4485 53.5099 52.5106 -67.4563 173.6051 -49.5443 133.5941 -168.3214 14.8169 71.9041 -104.9575 27.6287 146.0449 -91.4635 -94.4391 23.9771 146.4688 140.896 -100.6878 21.8038 56.1425 -67.5719 177.6091 171.3979 47.6835 -67.1355 -63.2396 173.046 58.227 61.1178 -62.2844 -177.3239 -174.8864 61.7114 -53.3281 -59.145 177.4527 62.4133 1.1103 -178.5079 178.0508 -1.5674 178.0907 -1.6274 1.0516 -178.6665 173.8663 -66.7575 54.2293 -62.6783 56.6978 177.6847 53.0526 172.4287 -66.5844 -178.594 0.804 1.0445 -179.5575 -0.0184 -179.748 179.7016 -0.028 179.8352 0.0543 0.4404 -179.3406 179.6659 -0.5546 -0.6052 179.1744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 624 A 602 A 962 624 2233.6837456201 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.09D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.82D-07 NBFU= 599 Berny optimization. local minimum Step number 16 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00274 0.00333 0.00425 0.00454 0.00491 0.01043 0.01325 0.01635 0.01830 0.02215 0.02256 0.02277 0.02292 0.02308 0.02310 0.02316 0.02598 0.02607 0.03448 0.03659 0.03773 0.04083 0.04313 0.04651 0.04811 0.04899 0.04984 0.05183 0.05443 0.05507 0.05546 0.05593 0.06283 0.06740 0.07540 0.08582 0.08642 0.09018 0.09302 0.09933 0.11031 0.11533 0.12290 0.12451 0.12783 0.15326 0.15675 0.15948 0.16000 0.16000 0.16002 0.16004 0.16014 0.16097 0.16699 0.19501 0.20585 0.21684 0.22338 0.22418 0.22469 0.23260 0.23519 0.24104 0.24748 0.24996 0.25006 0.26932 0.27961 0.28890 0.29687 0.29945 0.30090 0.30261 0.31444 0.32812 0.34139 0.34219 0.34426 0.34535 0.34562 0.34584 0.34605 0.34630 0.34723 0.34779 0.34882 0.35206 0.35895 0.35928 0.35960 0.36154 0.36197 0.36502 0.39223 0.39786 0.40312 0.40962 0.43676 0.44602 0.45689 0.48067 0.48391 0.48491 0.49655 0.51297 0.53750 0.57146 0.60711 0.67149 -2.72481093e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32567 3.31743 2.67231 2.72386 2.70393 2.70956 2.56991 2.73965 2.55591 2.49787 2.49518 2.57586 2.91465 2.89575 2.88648 2.89200 2.06128 2.06162 2.07057 2.89893 2.06839 2.07417 2.05376 2.06121 2.64626 2.64132 2.89499 2.06502 2.06913 2.63124 2.62583 2.04283 2.06536 2.06619 2.07006 2.62421 2.04260 2.62544 2.04441 2.03733 2.03929 1.88600 1.89376 2.11028 1.91014 2.25628 1.78912 1.79324 1.85949 1.86768 1.97853 1.89682 1.90383 1.95365 1.76057 1.96379 1.84728 1.98711 1.95525 1.93835 1.80076 1.88723 1.92137 1.98697 1.94872 1.91446 1.99111 1.89951 1.87359 1.91026 1.92025 1.86465 1.94722 1.88165 1.91975 1.92477 1.88035 1.91016 2.14968 2.08404 2.04836 1.99138 1.89919 1.88747 1.90954 1.91139 1.86027 2.13470 2.02562 2.12285 2.13208 2.06464 2.08647 1.93491 1.94759 1.94318 1.87082 1.87932 1.88487 2.07787 2.09805 2.10723 2.07203 2.10904 2.10211 1.92545 2.14012 2.21753 2.07896 2.09128 2.11294 2.00673 2.12365 2.15279 0.36080 2.38747 -1.73333 -0.58976 1.53422 -2.62900 0.04681 -1.96024 2.18856 -0.40339 -2.51350 1.67848 3.04262 0.01229 -1.75906 0.35679 2.43849 1.24686 -2.92047 -0.83877 -0.01452 3.11415 -3.03274 0.09593 -0.00653 3.13000 0.00972 -3.11823 -0.00181 -3.13824 3.09117 1.00057 -1.08322 -1.19030 3.00230 0.91851 0.91357 -1.17702 3.02237 -0.88292 2.31052 -2.95162 0.24183 1.23179 -1.85795 0.59453 2.63533 -1.46833 -1.51298 0.52782 2.70735 2.55250 -1.68988 0.48964 0.90341 -1.23524 3.03579 2.89291 0.75427 -1.25789 -1.16381 2.98073 0.96857 1.06434 -1.07331 -3.08749 -3.08609 1.05945 -0.95474 -1.04223 3.10331 1.08913 0.01964 -3.11514 3.11038 -0.02441 3.10906 -0.03224 0.01634 -3.12497 3.05799 -1.14123 0.96621 -1.09322 0.99075 3.09819 0.93982 3.02379 -1.15196 -3.11916 0.01350 0.01603 -3.13450 -0.00002 -3.13775 3.14128 0.00355 3.13844 0.00129 0.00583 -3.13131 3.13696 -0.00912 -0.00848 3.12863 -0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 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 0.00001 -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 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00004 -0.00002 -0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00006 0.00006 0.00000 0.00001 -0.00008 -0.00006 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00005 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00004 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00004 -0.00000 -0.00002 -0.00001 -0.00006 0.00002 -0.00000 0.00007 0.00003 -0.00006 -0.00003 -0.00003 -0.00001 0.00012 -0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00003 0.00002 -0.00003 0.00003 0.00003 -0.00005 0.00006 -0.00004 -0.00003 -0.00002 0.00001 -0.00000 0.00006 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00007 -0.00008 -0.00007 -0.00011 -0.00006 -0.00012 0.00023 0.00024 0.00026 -0.00030 -0.00041 -0.00038 -0.00013 0.00006 0.00055 0.00066 0.00062 0.00031 0.00042 0.00038 -0.00004 0.00003 0.00018 0.00025 -0.00007 -0.00001 -0.00001 -0.00008 0.00005 -0.00001 0.00013 0.00003 0.00006 0.00012 0.00002 0.00005 0.00008 -0.00001 0.00002 -0.00006 0.00001 -0.00007 0.00000 -0.00005 0.00003 0.00024 0.00024 0.00029 0.00022 0.00023 0.00027 0.00022 0.00022 0.00027 0.00007 0.00007 0.00008 0.00005 0.00005 0.00006 0.00010 0.00009 0.00011 -0.00011 -0.00014 -0.00011 -0.00007 -0.00010 -0.00006 -0.00011 -0.00014 -0.00010 0.00016 0.00014 0.00009 0.00007 -0.00013 -0.00009 -0.00006 -0.00002 0.00003 0.00002 0.00004 0.00006 0.00005 0.00007 0.00001 0.00000 0.00003 -0.00005 -0.00007 -0.00003 -0.00005 0.00000 -0.00001 -0.00004 -0.00006 -0.00003 -0.00003 -0.00000 -0.00001 0.00004 0.00004 0.00005 0.00006 3.32567 3.31742 2.67227 2.72386 2.70396 2.70961 2.56994 2.73965 2.55590 2.49786 2.49519 2.57588 2.91469 2.89577 2.88644 2.89197 2.06129 2.06161 2.07058 2.89894 2.06839 2.07418 2.05377 2.06121 2.64626 2.64133 2.89498 2.06503 2.06914 2.63125 2.62583 2.04284 2.06536 2.06620 2.07006 2.62422 2.04260 2.62546 2.04441 2.03733 2.03929 1.88601 1.89369 2.11024 1.91014 2.25631 1.78912 1.79324 1.85949 1.86768 1.97857 1.89681 1.90382 1.95364 1.76052 1.96381 1.84728 1.98718 1.95528 1.93829 1.80072 1.88720 1.92137 1.98710 1.94866 1.91445 1.99110 1.89957 1.87358 1.91024 1.92027 1.86462 1.94725 1.88168 1.91971 1.92483 1.88030 1.91013 2.14967 2.08405 2.04836 1.99144 1.89918 1.88746 1.90954 1.91137 1.86025 2.13469 2.02563 2.12285 2.13208 2.06464 2.08647 1.93490 1.94762 1.94319 1.87081 1.87932 1.88487 2.07789 2.09803 2.10723 2.07204 2.10903 2.10211 1.92545 2.14016 2.21749 2.07898 2.09128 2.11292 2.00673 2.12366 2.15278 0.36073 2.38739 -1.73339 -0.58987 1.53417 -2.62911 0.04704 -1.96001 2.18883 -0.40369 -2.51390 1.67810 3.04249 0.01235 -1.75851 0.35746 2.43911 1.24718 -2.92004 -0.83839 -0.01456 3.11418 -3.03256 0.09618 -0.00660 3.12999 0.00972 -3.11831 -0.00176 -3.13825 3.09129 1.00061 -1.08316 -1.19018 3.00232 0.91855 0.91366 -1.17703 3.02239 -0.88299 2.31053 -2.95169 0.24183 1.23174 -1.85793 0.59477 2.63558 -1.46804 -1.51276 0.52805 2.70762 2.55272 -1.68966 0.48991 0.90347 -1.23517 3.03587 2.89296 0.75432 -1.25782 -1.16372 2.98082 0.96868 1.06423 -1.07345 -3.08760 -3.08616 1.05935 -0.95480 -1.04234 3.10317 1.08902 0.01981 -3.11500 3.11047 -0.02433 3.10894 -0.03233 0.01628 -3.12498 3.05802 -1.14121 0.96625 -1.09316 0.99080 3.09826 0.93983 3.02379 -1.15194 -3.11920 0.01343 0.01600 -3.13455 -0.00001 -3.13776 3.14125 0.00350 3.13841 0.00126 0.00583 -3.13132 3.13699 -0.00907 -0.00843 3.12869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001538 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.338761e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7599 1.7555 1.4141 1.4414 1.4309 1.4338 1.3599 1.4498 1.3525 1.3218 1.3204 1.3631 1.5424 1.5324 1.5275 1.5304 1.0908 1.091 1.0957 1.534 1.0945 1.0976 1.0868 1.0907 1.4003 1.3977 1.532 1.0928 1.0949 1.3924 1.3895 1.081 1.0929 1.0934 1.0954 1.3887 1.0809 1.3893 1.0819 1.0781 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.0598 108.5043 120.91 109.4431 129.2756 102.5088 102.7451 106.5412 107.0102 113.3615 108.6796 109.0817 111.9358 100.8735 112.517 105.8416 113.8531 112.0276 111.0592 103.1757 108.1304 110.0866 113.8452 111.6532 109.6904 114.0823 108.8341 107.3489 109.4501 110.0224 106.8364 111.5674 107.8105 109.9937 110.281 107.736 109.4441 123.1679 119.4064 117.3625 114.0979 108.8157 108.144 109.4083 109.5146 106.5857 122.3094 116.0593 121.6302 122.159 118.295 119.5459 110.8624 111.5885 111.3361 107.19 107.6773 107.995 119.0535 120.2093 120.7352 118.7188 120.839 120.4418 110.32 122.6201 127.0552 119.1157 119.8212 121.0625 114.9769 121.6764 123.346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 20.6724 136.792 -99.3122 -33.7907 87.9046 -150.6304 2.682 -112.3137 125.3954 -23.1127 -144.0127 96.1697 174.3293 0.704 -100.7869 20.4428 139.7152 71.4399 -167.3303 -48.058 -0.8322 178.4275 -173.7634 5.4963 -0.374 179.3358 0.5572 -178.6615 -0.1037 -179.8082 177.1107 57.3287 -62.0638 -68.199 172.019 52.6265 52.3438 -67.4383 173.1693 -50.5879 132.383 -169.1152 13.8557 70.5762 -106.4529 34.064 150.9934 -84.1291 -86.6873 30.2421 155.1196 146.2476 -96.823 28.0545 51.7613 -70.7738 173.9381 165.7517 43.2165 -72.0715 -66.6816 170.7832 55.4952 60.9821 -61.496 -176.9002 -176.8201 60.7018 -54.7024 -59.7153 177.8066 62.4023 1.1255 -178.4843 178.2114 -1.3984 178.1362 -1.8473 0.9362 -179.0474 175.2099 -65.3876 55.3595 -62.6367 56.7659 177.513 53.8478 173.2503 -66.0026 -178.7146 0.7733 0.9183 -179.5938 -0.001 -179.7798 179.9823 0.2036 179.8192 0.0742 0.334 -179.411 179.7344 -0.5224 -0.486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0509635951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.324852 0.000000 2.986037 6.748647 0.000000 4.514935 6.623371 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1.400340 3.869364 0.000000 4.042880 4.012678 3.608896 2.707545 3.409762 3.703491 4.150337 2.530824 4.018900 3.858764 3.886910 3.511046 1.397728 4.521891 2.390357 0.000000 4.665953 7.920293 3.559661 5.282939 7.158991 7.820894 9.055738 4.773638 3.124568 4.608673 2.572802 5.898525 5.043440 1.531964 5.015167 5.924039 0.000000 2.681203 2.717096 4.385834 4.841036 4.643089 4.274178 5.751370 3.860778 5.231041 5.776203 4.886470 4.513536 2.438199 4.598019 1.392391 2.773699 5.839072 0.000000 4.539415 2.727236 4.798026 4.089963 4.434910 4.359968 4.825710 3.828231 5.214228 5.183021 4.799111 4.703809 2.439666 5.173016 2.781840 1.389529 6.651303 2.418591 0.000000 5.481726 7.002987 4.520068 3.102336 1.352529 2.214341 1.320394 3.232869 5.222017 4.365128 6.097243 2.532541 3.671193 7.017569 4.664286 3.703437 7.995057 5.507035 4.705594 0.000000 3.984392 1.755510 5.094391 4.965741 4.953316 4.605155 5.583498 4.332655 5.710923 5.995449 5.220478 5.099912 2.801304 5.189218 2.396905 2.390871 6.596434 1.388674 1.389323 5.511270 0.000000 5.365136 6.197813 5.579844 4.665271 2.091724 1.321816 1.363085 4.289467 6.568009 6.043071 7.231048 3.481902 4.094487 7.835541 4.561272 4.091857 8.898293 5.012999 4.577866 2.096561 5.010781 0.000000 4.801114 8.351307 2.031216 3.231395 5.400448 6.436833 7.227094 3.179536 1.090784 2.184656 2.175215 4.116032 4.235623 2.891860 4.884883 5.094104 2.873933 6.106350 6.280310 5.990145 6.700572 7.392455 0.000000 6.017637 7.867423 3.238732 2.054170 4.972113 6.144851 6.061469 3.186567 2.206959 1.090960 2.690005 4.301876 4.029015 4.206613 5.250260 4.105685 4.968459 6.257868 5.325588 4.932466 6.274712 6.650273 2.812624 0.000000 5.724374 8.630651 2.757181 2.082202 4.337274 5.634440 5.731165 2.885671 2.183755 1.095696 3.476792 3.448272 4.245686 4.740335 5.375483 4.744549 5.170086 6.617597 6.110812 4.441622 6.914324 6.279146 2.392002 1.787810 0.000000 4.524699 5.873743 2.805431 2.822915 5.233967 5.978395 6.557415 2.945819 2.149796 2.678161 1.094545 4.486617 2.843991 2.160916 3.599962 3.009394 3.503383 4.317667 3.841236 5.643615 4.406766 6.678603 3.061031 2.643731 3.744481 0.000000 5.589362 7.532187 3.384003 3.756538 6.446648 7.357440 7.900571 4.043564 2.132741 2.876734 1.097606 5.470190 4.397364 2.170497 5.078391 4.720830 2.827123 5.899909 5.598533 6.835240 6.118279 8.124964 2.446712 2.656996 3.688669 1.760313 0.000000 2.755772 6.793785 2.611772 3.356374 2.060779 2.514703 4.226239 2.173039 3.973927 4.152152 4.964235 1.086805 2.855771 5.254354 3.069806 4.028114 5.852643 4.321684 5.052894 3.352906 5.157998 3.767732 4.456845 5.160049 4.267126 4.968715 5.934680 0.000000 4.262487 7.847779 2.613058 2.578670 2.091144 3.254785 4.023777 2.143268 3.519506 3.158404 4.831712 1.090745 3.467054 5.563057 4.252812 4.358552 6.090739 5.557797 5.637285 2.808719 6.129011 4.146505 3.906656 4.164087 2.916292 4.899271 5.587063 1.777666 0.000000 2.960348 5.844627 2.644812 4.211006 5.663097 6.104343 7.445681 3.412570 2.819148 4.141255 2.151456 4.621923 3.168397 1.092761 2.939360 4.066784 2.157225 3.685944 4.652143 6.560410 4.471798 7.139944 3.276642 4.610863 4.946109 2.481351 3.063211 4.541402 5.162038 0.000000 4.654726 6.276203 3.950195 5.019076 7.005579 7.524831 8.578558 4.644749 3.490766 4.687762 2.144372 6.049237 4.329337 1.094938 4.307758 4.795260 2.160201 4.735978 5.197690 7.703014 5.154552 8.423309 3.871124 4.773309 5.591285 2.433538 2.493628 6.146983 6.513328 1.753881 0.000000 4.904796 4.867230 3.840430 2.281305 3.446832 4.008080 3.895159 2.690200 3.992258 3.441352 3.983068 3.649517 2.134172 4.935007 3.367747 1.081022 6.297284 3.854708 2.140291 3.371578 3.371911 4.195017 5.067835 3.511038 4.284671 3.082187 4.646211 4.403680 4.299051 4.675484 5.235011 0.000000 4.821374 8.033114 4.364486 6.205262 7.851410 8.376555 9.778814 5.547873 4.139652 5.643264 3.513444 6.605902 5.637392 2.175772 5.351633 6.546609 1.092940 6.014637 7.117411 8.778168 6.861461 9.497657 3.912849 6.021881 6.214960 4.319469 3.800798 6.415313 6.879404 2.521060 2.468739 7.045400 0.000000 4.392151 8.324967 3.104004 5.064729 6.729683 7.438955 8.740034 4.462768 2.870667 4.364415 2.892312 5.372746 4.995863 2.185179 4.998443 6.043542 1.093383 6.007275 6.915988 7.623071 6.882515 8.575809 2.380550 4.917406 4.734131 3.882892 3.264381 5.260491 5.443525 2.495055 3.077795 6.391659 1.759644 0.000000 5.709118 8.677791 4.222246 5.680491 7.855190 8.625851 9.681134 5.418509 3.440654 4.782767 2.813416 6.599823 5.788107 2.183582 5.927546 6.536074 1.095429 6.741702 7.295432 8.573696 7.372243 9.647528 3.034193 4.956597 5.291231 3.800546 2.625472 6.674383 6.679315 3.076603 2.553938 6.770100 1.766798 1.770731 0.000000 2.785566 2.859926 5.079025 5.818727 5.435556 4.915038 6.585861 4.728451 5.990499 6.686775 5.609767 5.255991 3.413791 5.058668 2.149800 3.854580 6.154385 1.080899 3.399330 6.396827 2.151978 5.702090 6.771482 7.212085 7.498125 5.153454 6.623558 4.872898 6.295501 4.075005 5.138360 4.935576 6.143848 6.330272 7.119881 0.000000 5.620845 2.871815 5.706474 4.689940 5.120075 5.047930 5.099663 4.685209 5.969333 5.764896 5.478971 5.547475 3.418637 5.967311 3.863652 2.154633 7.479562 3.398147 1.081856 5.139729 2.150281 5.010822 7.053209 5.736543 6.696386 4.438420 6.146652 5.995376 6.423465 5.562560 5.880856 2.477223 7.969156 7.809083 8.034883 4.292605 0.000000 6.042015 7.649837 4.515108 2.778001 2.136295 3.239130 2.149733 3.339289 4.953298 3.848849 5.905114 2.861146 4.050026 7.005046 5.222646 4.019993 7.927604 6.152434 5.153719 1.078109 6.109231 3.154576 5.664513 4.310454 3.793292 5.502697 6.503179 3.849410 2.807266 6.706697 7.707079 3.440108 8.802202 7.551553 8.383078 7.101130 5.515411 0.000000 5.912938 6.163746 6.513095 5.674209 3.132130 2.099967 2.154003 5.241501 7.539164 7.071157 8.110435 4.467270 4.846530 8.622998 5.111592 4.749146 9.722424 5.317838 4.958853 3.137650 5.237789 1.079148 8.382458 7.651125 7.346231 7.507531 9.029279 4.610062 5.172916 7.866280 9.147667 4.944232 10.254339 9.434674 10.513621 5.884260 5.297729 4.167306 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2634349 0.2317522 0.1593010 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= 618 617 617 618 618 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2213.3353028548 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 -0.0504708261 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2220.9187441746 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 -0.0514239608 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.8495133560 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 -0.0510267084 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2212.8118837855 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 -0.0505743338 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2218.9038022073 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 -0.0510967098 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.8114665137 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 -0.0511502907 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2220.8075443801 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 -0.0512202651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2221.0495964688 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 -0.0512343171 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2220.1764839822 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 -0.0511735410 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.5231830464 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 -0.0511338500 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.4203018285 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 -0.0511295365 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.5044371911 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 -0.0511339917 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.5155976497 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 -0.0511317191 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.4905820848 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 -0.0511264877 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.5052516948 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 -0.0511271418 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.26D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.22D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 617 617 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.68689174621 -1816.88574278177 -0.198851035561 -1817.20113471342 -0.315391931650 -1817.22079648403 -0.019661770604 -1817.23872558312 -0.017929099089 -1817.23972991564 -0.001004332526 -1817.23985151846 -0.000121602820 -1817.23986132061 -0.000009802147 -1817.23986190816 -0.000000587548 -1817.23986202671 -0.000000118550 -1817.23986203397 -0.000000007257 -1817.23986203592 -0.000000001956 -1817.23986203610 -0.000000000175 -1817.23986203585 0.000000000242 -1817.23986203607 -0.000000000216 -1817.23986204 15 1.812065865304e+03 -8.744056894416e+03 2.881118385051e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.84294945e+00 -2.59753780e-01 -6.61268123e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006025953 0.001586449 0.013151361 0.006393196 -0.013040898 -0.000987366 -0.006646676 0.000956164 0.014037520 0.010529373 0.005113010 -0.010496401 -0.010949829 0.006283107 -0.000542612 0.000656098 -0.012259923 0.014929838 0.012237432 0.003334243 -0.008622157 0.008799337 -0.003859775 0.005266891 -0.009593302 0.002138447 -0.007294800 -0.009837303 0.004985249 -0.006725185 0.000454901 -0.003056236 -0.003559366 -0.005291528 0.004420203 0.006401324 0.000243995 -0.000614941 -0.001545966 0.001103240 -0.003074068 0.000861690 0.001520665 -0.001490114 -0.003447408 0.001075663 0.002586906 -0.004786893 -0.003196978 0.000702967 0.002304380 -0.000083308 -0.003622090 0.003696362 0.002285840 0.000261863 -0.004962013 -0.008065065 0.011168739 -0.010020512 -0.002970126 0.005601751 0.000637410 0.016633959 -0.006979256 0.002299574 0.000884591 -0.000196266 0.000888100 0.000886058 -0.000866041 -0.000226323 0.001029439 0.000902429 0.001244298 0.001718073 0.000961326 0.000498401 -0.001019231 0.000723310 -0.001025160 -0.000590905 -0.001511375 -0.000691807 -0.001087447 -0.000699063 -0.001986161 0.001630740 0.000864535 0.000996105 -0.000433440 -0.001790294 -0.000920722 -0.001100842 0.001846550 0.000208745 -0.000876251 -0.001599703 0.001353772 0.000841408 0.001741894 0.000816294 -0.001228623 0.000484499 -0.001942025 -0.000062607 -0.000324842 0.000406095 0.000656085 -0.000786717 -0.000665128 -0.001035286 -0.000586137 0.000219302 0.000514605 -0.000305901 0.000230545 0.016633959 0.005129746 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24419754085 -1817.24420081400 -0.000003273146 -1817.24420083803 -0.000000024029 -1817.24420085098 -0.000000012948 -1817.24420085406 -0.000000003085 -1817.24420085427 -0.000000000213 -1817.24420085458 -0.000000000305 -1817.24420085448 0.000000000101 -1817.24420085460 -0.000000000120 -1817.24420085 9 1.811396941188e+03 -8.715216276263e+03 2.867121009667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT184362.400S Sat Sep 4 23:02:19 2021 1.89991984e+00 -2.56414600e-01 -7.07791294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2442009 4.52E-9 8.82E-6 -3.4363933,1.8829787,1.5534147,-7.5389881,4.5852333,-1.298185 C01 [X(C15H17Cl2N3O2)] -1.809538 0.5214203 -0.7937918 -0.000001856 -0.000000117 -0.000000919 -0.000002465 0.000005440 0.000000048 0.000030718 0.000009298 -0.000013235 0.000018563 -0.000000436 -0.000016597 -0.000005783 0.000028631 -0.000000174 0.000003149 -0.000019395 0.000004652 0.000009722 0.000000503 -0.000016260 -0.000045145 -0.000000876 0.000025259 0.000001043 -0.000003891 -0.000006001 -0.000019095 -0.000006667 -0.000000011 0.000002574 0.000009324 0.000006498 0.000008390 -0.000015065 0.000006471 0.000008743 -0.000007728 -0.000008044 -0.000008359 0.000009130 0.000002172 -0.000005934 0.000000627 0.000012734 -0.000001782 0.000000047 -0.000000982 0.000006750 -0.000001835 -0.000002070 0.000000160 0.000002578 -0.000006519 -0.000000204 0.000008682 -0.000001351 -0.000012305 -0.000003049 -0.000004130 0.000008004 -0.000022141 0.000003389 0.000005855 -0.000001843 0.000014138 -0.000004276 -0.000002673 0.000000914 0.000005341 0.000005758 -0.000001205 -0.000000759 0.000002648 0.000003685 -0.000001241 -0.000004254 -0.000001188 0.000001067 0.000000999 -0.000003386 0.000000328 0.000004608 0.000002213 -0.000001253 0.000001581 -0.000002089 0.000002536 -0.000001708 0.000000691 -0.000001203 -0.000002834 -0.000000042 -0.000000212 -0.000000046 -0.000001325 -0.000000388 -0.000001467 0.000002035 -0.000002210 0.000002012 0.000002224 -0.000002090 0.000001372 -0.000000100 -0.000000341 0.000000423 0.000002259 -0.000001649 -0.000000821 -0.000002374 0.000004890 0.000003644 -0.000000160 0.000000715 -0.000000461 -0.000001218 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF10 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF10/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7599 1.7555 1.4141 1.4414 1.4309 1.4338 1.3599 1.4498 1.3525 1.3218 1.3204 1.3631 1.5424 1.5324 1.5275 1.5304 1.0908 1.091 1.0957 1.534 1.0945 1.0976 1.0868 1.0907 1.4003 1.3977 1.532 1.0928 1.0949 1.3924 1.3895 1.081 1.0929 1.0934 1.0954 1.3887 1.0809 1.3893 1.0819 1.0781 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.0598 108.5043 120.91 109.4431 129.2756 102.5088 102.7451 106.5412 107.0102 113.3615 108.6796 109.0817 111.9358 100.8735 112.517 105.8416 113.8531 112.0276 111.0592 103.1757 108.1304 110.0866 113.8452 111.6532 109.6904 114.0823 108.8341 107.3489 109.4501 110.0224 106.8364 111.5674 107.8105 109.9937 110.281 107.736 109.4441 123.1679 119.4064 117.3625 114.0979 108.8157 108.144 109.4083 109.5146 106.5857 122.3094 116.0593 121.6302 122.159 118.295 119.5459 110.8624 111.5885 111.3361 107.19 107.6773 107.995 119.0535 120.2093 120.7352 118.7188 120.839 120.4418 110.32 122.6201 127.0552 119.1157 119.8212 121.0625 114.9769 121.6764 123.346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 20.6724 136.792 -99.3122 -33.7907 87.9046 -150.6304 2.682 -112.3137 125.3954 -23.1127 -144.0127 96.1697 174.3293 0.704 -100.7869 20.4428 139.7152 71.4399 -167.3303 -48.058 -0.8322 178.4275 -173.7634 5.4963 -0.374 179.3358 0.5572 -178.6615 -0.1037 -179.8082 177.1107 57.3287 -62.0638 -68.199 172.019 52.6265 52.3438 -67.4383 173.1693 -50.5879 132.383 -169.1152 13.8557 70.5762 -106.4529 34.064 150.9934 -84.1291 -86.6873 30.2421 155.1196 146.2476 -96.823 28.0545 51.7613 -70.7738 173.9381 165.7517 43.2165 -72.0715 -66.6816 170.7832 55.4952 60.9821 -61.496 -176.9002 -176.8201 60.7018 -54.7024 -59.7153 177.8066 62.4023 1.1255 -178.4843 178.2114 -1.3984 178.1362 -1.8473 0.9362 -179.0474 175.2099 -65.3876 55.3595 -62.6367 56.7659 177.513 53.8478 173.2503 -66.0026 -178.7146 0.7733 0.9183 -179.5938 -0.001 -179.7798 179.9823 0.2036 179.8192 0.0742 0.334 -179.411 179.7344 -0.5224 -0.486 179.2572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00159 0.00208 0.00274 0.00276 0.00471 0.00497 0.00753 0.01049 0.01136 0.01279 0.01729 0.01796 0.02093 0.02261 0.02433 0.02503 0.02665 0.03010 0.03440 0.03568 0.03670 0.03768 0.03900 0.04024 0.04240 0.04355 0.04525 0.04594 0.04675 0.05002 0.05160 0.05781 0.05927 0.05979 0.06589 0.07175 0.07246 0.07382 0.07986 0.09010 0.09217 0.09666 0.10686 0.10753 0.11141 0.11329 0.11565 0.11726 0.11793 0.11961 0.12132 0.12254 0.13691 0.14150 0.14453 0.15774 0.15981 0.16069 0.17360 0.18394 0.19360 0.20012 0.20485 0.20757 0.21769 0.22404 0.22979 0.23375 0.23869 0.24505 0.25609 0.25710 0.26091 0.26357 0.27174 0.27871 0.28627 0.29155 0.30496 0.31479 0.32045 0.32290 0.32676 0.32722 0.33004 0.33186 0.33396 0.33880 0.33920 0.34068 0.34170 0.34340 0.34489 0.35237 0.36134 0.36360 0.36503 0.36761 0.37077 0.37260 0.38196 0.38846 0.41253 0.42956 0.45305 0.45907 0.46476 0.50558 0.51021 0.53433 0.60120 Angle between quadratic step and forces= 72.43 degrees. 1 2 0.00039982 0.00000014 0.00000008 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 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32567 3.31743 2.67231 2.72386 2.70393 2.70956 2.56991 2.73965 2.55591 2.49787 2.49518 2.57586 2.91465 2.89575 2.88648 2.89200 2.06128 2.06162 2.07057 2.89893 2.06839 2.07417 2.05376 2.06121 2.64626 2.64132 2.89499 2.06502 2.06913 2.63124 2.62583 2.04283 2.06536 2.06619 2.07006 2.62421 2.04260 2.62544 2.04441 2.03733 2.03929 1.88600 1.89376 2.11028 1.91014 2.25628 1.78912 1.79324 1.85949 1.86768 1.97853 1.89682 1.90383 1.95365 1.76057 1.96379 1.84728 1.98711 1.95525 1.93835 1.80076 1.88723 1.92137 1.98697 1.94872 1.91446 1.99111 1.89951 1.87359 1.91026 1.92025 1.86465 1.94722 1.88165 1.91975 1.92477 1.88035 1.91016 2.14968 2.08404 2.04836 1.99138 1.89919 1.88747 1.90954 1.91139 1.86027 2.13470 2.02562 2.12285 2.13208 2.06464 2.08647 1.93491 1.94759 1.94318 1.87082 1.87932 1.88487 2.07787 2.09805 2.10723 2.07203 2.10904 2.10211 1.92545 2.14012 2.21753 2.07896 2.09128 2.11294 2.00673 2.12365 2.15279 0.36080 2.38747 -1.73333 -0.58976 1.53422 -2.62900 0.04681 -1.96024 2.18856 -0.40339 -2.51350 1.67848 3.04262 0.01229 -1.75906 0.35679 2.43849 1.24686 -2.92047 -0.83877 -0.01452 3.11415 -3.03274 0.09593 -0.00653 3.13000 0.00972 -3.11823 -0.00181 -3.13824 3.09117 1.00057 -1.08322 -1.19030 3.00230 0.91851 0.91357 -1.17702 3.02237 -0.88292 2.31052 -2.95162 0.24183 1.23179 -1.85795 0.59453 2.63533 -1.46833 -1.51298 0.52782 2.70735 2.55250 -1.68988 0.48964 0.90341 -1.23524 3.03579 2.89291 0.75427 -1.25789 -1.16381 2.98073 0.96857 1.06434 -1.07331 -3.08749 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0.00003 -0.00012 0.00004 -0.00001 0.00011 -0.00001 0.00003 0.00012 -0.00001 0.00004 0.00002 -0.00010 -0.00006 -0.00004 0.00008 -0.00007 0.00005 0.00001 0.00014 0.00023 0.00023 0.00028 0.00022 0.00022 0.00027 0.00020 0.00020 0.00024 0.00004 0.00005 0.00005 0.00000 0.00002 0.00002 0.00007 0.00008 0.00009 -0.00018 -0.00022 -0.00017 -0.00014 -0.00018 -0.00013 -0.00018 -0.00021 -0.00016 0.00020 0.00021 0.00007 0.00009 -0.00020 -0.00015 -0.00008 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00004 -0.00005 -0.00002 -0.00002 -0.00005 -0.00003 -0.00007 0.00001 -0.00002 -0.00004 -0.00006 -0.00005 -0.00005 -0.00001 -0.00001 0.00006 0.00006 0.00008 0.00008 3.32566 3.31739 2.67218 2.72389 2.70402 2.70961 2.56997 2.73964 2.55591 2.49786 2.49520 2.57590 2.91471 2.89579 2.88645 2.89196 2.06129 2.06161 2.07058 2.89894 2.06839 2.07418 2.05377 2.06122 2.64627 2.64132 2.89497 2.06503 2.06914 2.63125 2.62583 2.04284 2.06537 2.06620 2.07007 2.62422 2.04261 2.62547 2.04442 2.03733 2.03929 1.88603 1.89367 2.11022 1.91013 2.25630 1.78911 1.79323 1.85950 1.86769 1.97862 1.89679 1.90379 1.95361 1.76050 1.96381 1.84728 1.98719 1.95528 1.93830 1.80073 1.88719 1.92138 1.98711 1.94864 1.91446 1.99110 1.89957 1.87358 1.91023 1.92028 1.86462 1.94726 1.88170 1.91970 1.92481 1.88029 1.91014 2.14967 2.08404 2.04837 1.99146 1.89917 1.88746 1.90954 1.91137 1.86024 2.13470 2.02564 2.12283 2.13207 2.06464 2.08647 1.93489 1.94762 1.94320 1.87081 1.87932 1.88486 2.07790 2.09802 2.10723 2.07205 2.10902 2.10210 1.92546 2.14017 2.21747 2.07899 2.09129 2.11290 2.00673 2.12367 2.15278 0.36077 2.38742 -1.73335 -0.58990 1.53414 -2.62913 0.04700 -1.96006 2.18883 -0.40366 -2.51389 1.67811 3.04228 0.01240 -1.75819 0.35778 2.43945 1.24719 -2.92002 -0.83836 -0.01462 3.11420 -3.03234 0.09648 -0.00662 3.12996 0.00976 -3.11836 -0.00177 -3.13825 3.09128 1.00057 -1.08318 -1.19018 3.00229 0.91854 0.91359 -1.17712 3.02231 -0.88297 2.31060 -2.95169 0.24188 1.23180 -1.85782 0.59476 2.63557 -1.46805 -1.51276 0.52805 2.70761 2.55270 -1.68968 0.48989 0.90344 -1.23519 3.03585 2.89292 0.75429 -1.25786 -1.16374 2.98081 0.96866 1.06416 -1.07352 -3.08766 -3.08623 1.05927 -0.95486 -1.04241 3.10310 1.08896 0.01984 -3.11492 3.11045 -0.02431 3.10887 -0.03239 0.01626 -3.12500 3.05797 -1.14125 0.96621 -1.09321 0.99075 3.09821 0.93978 3.02374 -1.15198 -3.11917 0.01345 0.01599 -3.13457 -0.00001 -3.13777 3.14125 0.00349 3.13839 0.00125 0.00582 -3.13132 3.13702 -0.00906 -0.00840 3.12871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.002320 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.156651e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.5052516948 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 -0.0511271418 0.000000 5.379440 0.000000 3.046198 6.810490 0.000000 4.584250 6.669841 2.280190 0.000000 4.233122 6.528682 3.671949 2.952394 0.000000 4.145800 5.983086 4.532007 4.091881 1.359939 0.000000 6.117768 6.847726 5.647021 4.245955 2.193879 2.264241 0.000000 3.186021 6.088122 1.414128 1.430860 2.474798 3.379089 4.297774 0.000000 4.290719 7.375452 1.441402 2.321089 4.671507 5.676049 6.401810 2.311104 0.000000 5.185392 7.681825 2.289417 1.433837 4.194375 5.390518 5.581109 2.324976 1.527460 0.000000 4.509319 6.715434 2.471688 3.130309 5.572360 6.396837 7.133410 3.122126 1.530383 2.562386 0.000000 3.431738 6.800758 2.377978 2.416587 1.449760 2.444751 3.605826 1.542366 3.513662 3.340096 4.577939 0.000000 2.773538 4.556781 2.463013 2.414351 2.916699 3.280044 4.361610 1.532365 3.251892 3.453148 3.388346 2.548109 0.000000 4.007823 6.529904 2.959919 4.318144 6.257019 6.860328 7.981923 3.843703 2.571247 3.924417 1.534049 5.177107 3.807517 0.000000 1.759870 4.010990 3.049959 3.737356 3.667759 3.596312 5.180659 2.580124 4.045213 4.619307 4.001153 3.251027 1.400340 3.869364 0.000000 4.042880 4.012678 3.608896 2.707545 3.409762 3.703491 4.150337 2.530824 4.018900 3.858764 3.886910 3.511046 1.397728 4.521891 2.390357 0.000000 4.665953 7.920293 3.559661 5.282939 7.158991 7.820894 9.055738 4.773638 3.124568 4.608673 2.572802 5.898525 5.043440 1.531964 5.015167 5.924039 0.000000 2.681203 2.717096 4.385834 4.841036 4.643089 4.274178 5.751370 3.860778 5.231041 5.776203 4.886470 4.513536 2.438199 4.598019 1.392391 2.773699 5.839072 0.000000 4.539415 2.727236 4.798026 4.089963 4.434910 4.359968 4.825710 3.828231 5.214228 5.183021 4.799111 4.703809 2.439666 5.173016 2.781840 1.389529 6.651303 2.418591 0.000000 5.481726 7.002987 4.520068 3.102336 1.352529 2.214341 1.320394 3.232869 5.222017 4.365128 6.097243 2.532541 3.671193 7.017569 4.664286 3.703437 7.995057 5.507035 4.705594 0.000000 3.984392 1.755510 5.094391 4.965741 4.953316 4.605155 5.583498 4.332655 5.710923 5.995449 5.220478 5.099912 2.801304 5.189218 2.396905 2.390871 6.596434 1.388674 1.389323 5.511270 0.000000 5.365136 6.197813 5.579844 4.665271 2.091724 1.321816 1.363085 4.289467 6.568009 6.043071 7.231048 3.481902 4.094487 7.835541 4.561272 4.091857 8.898293 5.012999 4.577866 2.096561 5.010781 0.000000 4.801114 8.351307 2.031216 3.231395 5.400448 6.436833 7.227094 3.179536 1.090784 2.184656 2.175215 4.116032 4.235623 2.891860 4.884883 5.094104 2.873933 6.106350 6.280310 5.990145 6.700572 7.392455 0.000000 6.017637 7.867423 3.238732 2.054170 4.972113 6.144851 6.061469 3.186567 2.206959 1.090960 2.690005 4.301876 4.029015 4.206613 5.250260 4.105685 4.968459 6.257868 5.325588 4.932466 6.274712 6.650273 2.812624 0.000000 5.724374 8.630651 2.757181 2.082202 4.337274 5.634440 5.731165 2.885671 2.183755 1.095696 3.476792 3.448272 4.245686 4.740335 5.375483 4.744549 5.170086 6.617597 6.110812 4.441622 6.914324 6.279146 2.392002 1.787810 0.000000 4.524699 5.873743 2.805431 2.822915 5.233967 5.978395 6.557415 2.945819 2.149796 2.678161 1.094545 4.486617 2.843991 2.160916 3.599962 3.009394 3.503383 4.317667 3.841236 5.643615 4.406766 6.678603 3.061031 2.643731 3.744481 0.000000 5.589362 7.532187 3.384003 3.756538 6.446648 7.357440 7.900571 4.043564 2.132741 2.876734 1.097606 5.470190 4.397364 2.170497 5.078391 4.720830 2.827123 5.899909 5.598533 6.835240 6.118279 8.124964 2.446712 2.656996 3.688669 1.760313 0.000000 2.755772 6.793785 2.611772 3.356374 2.060779 2.514703 4.226239 2.173039 3.973927 4.152152 4.964235 1.086805 2.855771 5.254354 3.069806 4.028114 5.852643 4.321684 5.052894 3.352906 5.157998 3.767732 4.456845 5.160049 4.267126 4.968715 5.934680 0.000000 4.262487 7.847779 2.613058 2.578670 2.091144 3.254785 4.023777 2.143268 3.519506 3.158404 4.831712 1.090745 3.467054 5.563057 4.252812 4.358552 6.090739 5.557797 5.637285 2.808719 6.129011 4.146505 3.906656 4.164087 2.916292 4.899271 5.587063 1.777666 0.000000 2.960348 5.844627 2.644812 4.211006 5.663097 6.104343 7.445681 3.412570 2.819148 4.141255 2.151456 4.621923 3.168397 1.092761 2.939360 4.066784 2.157225 3.685944 4.652143 6.560410 4.471798 7.139944 3.276642 4.610863 4.946109 2.481351 3.063211 4.541402 5.162038 0.000000 4.654726 6.276203 3.950195 5.019076 7.005579 7.524831 8.578558 4.644749 3.490766 4.687762 2.144372 6.049237 4.329337 1.094938 4.307758 4.795260 2.160201 4.735978 5.197690 7.703014 5.154552 8.423309 3.871124 4.773309 5.591285 2.433538 2.493628 6.146983 6.513328 1.753881 0.000000 4.904796 4.867230 3.840430 2.281305 3.446832 4.008080 3.895159 2.690200 3.992258 3.441352 3.983068 3.649517 2.134172 4.935007 3.367747 1.081022 6.297284 3.854708 2.140291 3.371578 3.371911 4.195017 5.067835 3.511038 4.284671 3.082187 4.646211 4.403680 4.299051 4.675484 5.235011 0.000000 4.821374 8.033114 4.364486 6.205262 7.851410 8.376555 9.778814 5.547873 4.139652 5.643264 3.513444 6.605902 5.637392 2.175772 5.351633 6.546609 1.092940 6.014637 7.117411 8.778168 6.861461 9.497657 3.912849 6.021881 6.214960 4.319469 3.800798 6.415313 6.879404 2.521060 2.468739 7.045400 0.000000 4.392151 8.324967 3.104004 5.064729 6.729683 7.438955 8.740034 4.462768 2.870667 4.364415 2.892312 5.372746 4.995863 2.185179 4.998443 6.043542 1.093383 6.007275 6.915988 7.623071 6.882515 8.575809 2.380550 4.917406 4.734131 3.882892 3.264381 5.260491 5.443525 2.495055 3.077795 6.391659 1.759644 0.000000 5.709118 8.677791 4.222246 5.680491 7.855190 8.625851 9.681134 5.418509 3.440654 4.782767 2.813416 6.599823 5.788107 2.183582 5.927546 6.536074 1.095429 6.741702 7.295432 8.573696 7.372243 9.647528 3.034193 4.956597 5.291231 3.800546 2.625472 6.674383 6.679315 3.076603 2.553938 6.770100 1.766798 1.770731 0.000000 2.785566 2.859926 5.079025 5.818727 5.435556 4.915038 6.585861 4.728451 5.990499 6.686775 5.609767 5.255991 3.413791 5.058668 2.149800 3.854580 6.154385 1.080899 3.399330 6.396827 2.151978 5.702090 6.771482 7.212085 7.498125 5.153454 6.623558 4.872898 6.295501 4.075005 5.138360 4.935576 6.143848 6.330272 7.119881 0.000000 5.620845 2.871815 5.706474 4.689940 5.120075 5.047930 5.099663 4.685209 5.969333 5.764896 5.478971 5.547475 3.418637 5.967311 3.863652 2.154633 7.479562 3.398147 1.081856 5.139729 2.150281 5.010822 7.053209 5.736543 6.696386 4.438420 6.146652 5.995376 6.423465 5.562560 5.880856 2.477223 7.969156 7.809083 8.034883 4.292605 0.000000 6.042015 7.649837 4.515108 2.778001 2.136295 3.239130 2.149733 3.339289 4.953298 3.848849 5.905114 2.861146 4.050026 7.005046 5.222646 4.019993 7.927604 6.152434 5.153719 1.078109 6.109231 3.154576 5.664513 4.310454 3.793292 5.502697 6.503179 3.849410 2.807266 6.706697 7.707079 3.440108 8.802202 7.551553 8.383078 7.101130 5.515411 0.000000 5.912938 6.163746 6.513095 5.674209 3.132130 2.099967 2.154003 5.241501 7.539164 7.071157 8.110435 4.467270 4.846530 8.622998 5.111592 4.749146 9.722424 5.317838 4.958853 3.137650 5.237789 1.079148 8.382458 7.651125 7.346231 7.507531 9.029279 4.610062 5.172916 7.866280 9.147667 4.944232 10.254339 9.434674 10.513621 5.884260 5.297729 4.167306 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2634349 0.2317522 0.1593010 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.26D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.22D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 617 618 618 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24420085441 -1817.24420085 1 1.811396940890e+03 -8.715216279074e+03 2.867121012777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12043 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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 81.00% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 1.98D+02 5.30D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.18D+01 1.07D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 4.64D-01 5.59D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.54D-03 3.98D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 7.58D-06 3.23D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.36D-08 7.62D-06. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.82D-11 3.16D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.48D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 742 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.433 -22.020 222.828 13.101 9.889 196.552 328.374 -47.129 322.765 33.707 25.834 343.248 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT131409.700S Sun Sep 5 01:19:40 2021 1.89992060e+00 -2.56415028e-01 -7.07790128e-01 2.36433058e+02 -2.20200859e+01 2.22827863e+02 1.31012201e+01 9.88914308e+00 1.96552299e+02 -1.6788 -1.1225 -0.0021 -0.0015 0.0016 3.3096 26.0757 32.9318 41.2456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0724 32.9304 41.2443 45.0447 50.6020 57.7163 87.4225 93.7906 141.2228 160.3141 166.6311 171.7149 186.9566 201.5367 240.1143 275.4135 294.7859 306.8873 326.6062 339.0529 354.8788 404.0096 405.7111 436.1609 459.3044 503.1967 515.1960 524.7835 564.2876 629.1269 666.7941 684.6950 692.1489 731.3330 745.5384 747.3351 762.3045 783.7639 811.5494 838.0017 855.8876 857.9820 874.8207 883.9350 884.7065 899.1352 930.6196 972.4006 977.5634 985.6599 998.5768 1012.5671 1023.9230 1042.3687 1054.2716 1063.6813 1086.2245 1095.0727 1122.3585 1136.3765 1152.1463 1158.7241 1164.0811 1172.7447 1190.8704 1224.7279 1233.6684 1254.6270 1270.2825 1289.3633 1295.9434 1307.0032 1308.4942 1329.9326 1342.2921 1357.3901 1367.8594 1380.1355 1385.9732 1389.5906 1408.9008 1412.3445 1421.4268 1451.9402 1481.2088 1486.0267 1493.6110 1497.6424 1502.1524 1512.0231 1518.8142 1539.8258 1593.1681 1624.2360 3007.9546 3016.5875 3017.4384 3031.2028 3057.4576 3068.7672 3083.5215 3086.9932 3092.4533 3093.9359 3098.4775 3164.7609 3200.4178 3214.8542 3217.0055 3247.2066 3260.9670 9.7063 5.8027 3.0801 4.0361 4.1642 6.2854 5.1813 4.8924 2.2205 9.3328 3.9312 6.4047 3.8436 15.2161 1.7214 4.7755 5.2364 3.4356 2.6260 5.3105 4.7923 10.7454 2.3659 2.2708 3.1493 6.8460 5.1642 3.4412 4.9465 3.8564 4.0787 6.3215 3.6757 1.9031 3.4887 5.3953 3.1571 3.6185 8.0413 1.4500 1.4949 1.6918 2.8257 2.7151 1.4310 1.4048 1.7086 5.5129 2.1380 1.5351 2.1602 4.3079 4.7617 3.6848 2.5846 2.1356 2.5506 3.4650 2.9267 1.9703 2.2208 2.0151 1.7195 3.1847 1.6756 1.5617 1.1928 3.2775 1.3250 1.4470 1.3340 3.0462 6.0842 1.3809 2.2186 1.2595 1.4107 1.5086 1.3995 3.4908 2.7788 1.3682 1.3184 2.9622 1.2431 1.0876 1.0618 2.4437 1.0655 1.0476 1.0944 4.0845 7.6849 6.3201 1.0649 1.0388 1.0671 1.0690 1.0941 1.0949 1.0650 1.0951 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-0.000000210 -0.000000048 -0.000001328 -0.000000386 -0.000001461 0.000002030 -0.000002211 0.000002009 0.000002222 -0.000002088 0.000001371 -0.000000098 -0.000000339 0.000000415 0.000002264 -0.000001640 -0.000000828 -0.000002387 0.000004893 0.000003645 -0.000000163 0.000000713 -0.000000458 -0.000001222 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF10/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.5052516948 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 -0.0511271418 0.000000 5.379440 0.000000 3.046198 6.810490 0.000000 4.584250 6.669841 2.280190 0.000000 4.233122 6.528682 3.671949 2.952394 0.000000 4.145800 5.983086 4.532007 4.091881 1.359939 0.000000 6.117768 6.847726 5.647021 4.245955 2.193879 2.264241 0.000000 3.186021 6.088122 1.414128 1.430860 2.474798 3.379089 4.297774 0.000000 4.290719 7.375452 1.441402 2.321089 4.671507 5.676049 6.401810 2.311104 0.000000 5.185392 7.681825 2.289417 1.433837 4.194375 5.390518 5.581109 2.324976 1.527460 0.000000 4.509319 6.715434 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2.773699 5.839072 0.000000 4.539415 2.727236 4.798026 4.089963 4.434910 4.359968 4.825710 3.828231 5.214228 5.183021 4.799111 4.703809 2.439666 5.173016 2.781840 1.389529 6.651303 2.418591 0.000000 5.481726 7.002987 4.520068 3.102336 1.352529 2.214341 1.320394 3.232869 5.222017 4.365128 6.097243 2.532541 3.671193 7.017569 4.664286 3.703437 7.995057 5.507035 4.705594 0.000000 3.984392 1.755510 5.094391 4.965741 4.953316 4.605155 5.583498 4.332655 5.710923 5.995449 5.220478 5.099912 2.801304 5.189218 2.396905 2.390871 6.596434 1.388674 1.389323 5.511270 0.000000 5.365136 6.197813 5.579844 4.665271 2.091724 1.321816 1.363085 4.289467 6.568009 6.043071 7.231048 3.481902 4.094487 7.835541 4.561272 4.091857 8.898293 5.012999 4.577866 2.096561 5.010781 0.000000 4.801114 8.351307 2.031216 3.231395 5.400448 6.436833 7.227094 3.179536 1.090784 2.184656 2.175215 4.116032 4.235623 2.891860 4.884883 5.094104 2.873933 6.106350 6.280310 5.990145 6.700572 7.392455 0.000000 6.017637 7.867423 3.238732 2.054170 4.972113 6.144851 6.061469 3.186567 2.206959 1.090960 2.690005 4.301876 4.029015 4.206613 5.250260 4.105685 4.968459 6.257868 5.325588 4.932466 6.274712 6.650273 2.812624 0.000000 5.724374 8.630651 2.757181 2.082202 4.337274 5.634440 5.731165 2.885671 2.183755 1.095696 3.476792 3.448272 4.245686 4.740335 5.375483 4.744549 5.170086 6.617597 6.110812 4.441622 6.914324 6.279146 2.392002 1.787810 0.000000 4.524699 5.873743 2.805431 2.822915 5.233967 5.978395 6.557415 2.945819 2.149796 2.678161 1.094545 4.486617 2.843991 2.160916 3.599962 3.009394 3.503383 4.317667 3.841236 5.643615 4.406766 6.678603 3.061031 2.643731 3.744481 0.000000 5.589362 7.532187 3.384003 3.756538 6.446648 7.357440 7.900571 4.043564 2.132741 2.876734 1.097606 5.470190 4.397364 2.170497 5.078391 4.720830 2.827123 5.899909 5.598533 6.835240 6.118279 8.124964 2.446712 2.656996 3.688669 1.760313 0.000000 2.755772 6.793785 2.611772 3.356374 2.060779 2.514703 4.226239 2.173039 3.973927 4.152152 4.964235 1.086805 2.855771 5.254354 3.069806 4.028114 5.852643 4.321684 5.052894 3.352906 5.157998 3.767732 4.456845 5.160049 4.267126 4.968715 5.934680 0.000000 4.262487 7.847779 2.613058 2.578670 2.091144 3.254785 4.023777 2.143268 3.519506 3.158404 4.831712 1.090745 3.467054 5.563057 4.252812 4.358552 6.090739 5.557797 5.637285 2.808719 6.129011 4.146505 3.906656 4.164087 2.916292 4.899271 5.587063 1.777666 0.000000 2.960348 5.844627 2.644812 4.211006 5.663097 6.104343 7.445681 3.412570 2.819148 4.141255 2.151456 4.621923 3.168397 1.092761 2.939360 4.066784 2.157225 3.685944 4.652143 6.560410 4.471798 7.139944 3.276642 4.610863 4.946109 2.481351 3.063211 4.541402 5.162038 0.000000 4.654726 6.276203 3.950195 5.019076 7.005579 7.524831 8.578558 4.644749 3.490766 4.687762 2.144372 6.049237 4.329337 1.094938 4.307758 4.795260 2.160201 4.735978 5.197690 7.703014 5.154552 8.423309 3.871124 4.773309 5.591285 2.433538 2.493628 6.146983 6.513328 1.753881 0.000000 4.904796 4.867230 3.840430 2.281305 3.446832 4.008080 3.895159 2.690200 3.992258 3.441352 3.983068 3.649517 2.134172 4.935007 3.367747 1.081022 6.297284 3.854708 2.140291 3.371578 3.371911 4.195017 5.067835 3.511038 4.284671 3.082187 4.646211 4.403680 4.299051 4.675484 5.235011 0.000000 4.821374 8.033114 4.364486 6.205262 7.851410 8.376555 9.778814 5.547873 4.139652 5.643264 3.513444 6.605902 5.637392 2.175772 5.351633 6.546609 1.092940 6.014637 7.117411 8.778168 6.861461 9.497657 3.912849 6.021881 6.214960 4.319469 3.800798 6.415313 6.879404 2.521060 2.468739 7.045400 0.000000 4.392151 8.324967 3.104004 5.064729 6.729683 7.438955 8.740034 4.462768 2.870667 4.364415 2.892312 5.372746 4.995863 2.185179 4.998443 6.043542 1.093383 6.007275 6.915988 7.623071 6.882515 8.575809 2.380550 4.917406 4.734131 3.882892 3.264381 5.260491 5.443525 2.495055 3.077795 6.391659 1.759644 0.000000 5.709118 8.677791 4.222246 5.680491 7.855190 8.625851 9.681134 5.418509 3.440654 4.782767 2.813416 6.599823 5.788107 2.183582 5.927546 6.536074 1.095429 6.741702 7.295432 8.573696 7.372243 9.647528 3.034193 4.956597 5.291231 3.800546 2.625472 6.674383 6.679315 3.076603 2.553938 6.770100 1.766798 1.770731 0.000000 2.785566 2.859926 5.079025 5.818727 5.435556 4.915038 6.585861 4.728451 5.990499 6.686775 5.609767 5.255991 3.413791 5.058668 2.149800 3.854580 6.154385 1.080899 3.399330 6.396827 2.151978 5.702090 6.771482 7.212085 7.498125 5.153454 6.623558 4.872898 6.295501 4.075005 5.138360 4.935576 6.143848 6.330272 7.119881 0.000000 5.620845 2.871815 5.706474 4.689940 5.120075 5.047930 5.099663 4.685209 5.969333 5.764896 5.478971 5.547475 3.418637 5.967311 3.863652 2.154633 7.479562 3.398147 1.081856 5.139729 2.150281 5.010822 7.053209 5.736543 6.696386 4.438420 6.146652 5.995376 6.423465 5.562560 5.880856 2.477223 7.969156 7.809083 8.034883 4.292605 0.000000 6.042015 7.649837 4.515108 2.778001 2.136295 3.239130 2.149733 3.339289 4.953298 3.848849 5.905114 2.861146 4.050026 7.005046 5.222646 4.019993 7.927604 6.152434 5.153719 1.078109 6.109231 3.154576 5.664513 4.310454 3.793292 5.502697 6.503179 3.849410 2.807266 6.706697 7.707079 3.440108 8.802202 7.551553 8.383078 7.101130 5.515411 0.000000 5.912938 6.163746 6.513095 5.674209 3.132130 2.099967 2.154003 5.241501 7.539164 7.071157 8.110435 4.467270 4.846530 8.622998 5.111592 4.749146 9.722424 5.317838 4.958853 3.137650 5.237789 1.079148 8.382458 7.651125 7.346231 7.507531 9.029279 4.610062 5.172916 7.866280 9.147667 4.944232 10.254339 9.434674 10.513621 5.884260 5.297729 4.167306 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2634349 0.2317522 0.1593010 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.26D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.22D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 617 618 618 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24420085457 -1817.24420085448 0.000000000089 -1817.24420085 2 1.811396940983e+03 -8.715216282306e+03 2.867121015915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1972.200S Sun Sep 5 01:22:19 2021 GINC-COPERNICIO PAULAPLA 05-Sep-2021 0 Wavefunction propiconazole_RR CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2442009 RMSD=6.298e-09 Dipole=-1.8095383,0.5214205,-0.7937914 Quadrupole=-3.4363944,1.8829789,1.5534154,-7.5389882,4.5852342,-1.2981844 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.8266596264 -0.6476072579 2.442266527 0 1.9689473009 -4.2343441047 -0.4314549579 0 -1.9429688211 1.2830611096 0.3672495412 0 -0.6202019756 1.8346640935 -1.4062468027 0 1.6056486821 2.2180301126 0.4951347949 0 2.504329328 1.4931439627 1.2137072979 0 3.5018979337 2.4377997666 -0.5860899526 0 -0.6050546172 1.2723397206 -0.0906019129 0 -2.8078970895 1.3742234006 -0.7821976901 0 -1.960875682 2.2407394219 -1.7121646379 0 -3.1576633061 0.0021155333 -1.362761519 0 0.1968617687 2.2077446216 0.8372125679 0 0.0045471749 -0.132161038 -0.1530991763 0 -3.6997471828 -0.9946943048 -0.3303749972 0 -0.0373346908 -1.0338421519 0.9174936621 0 0.6919897313 -0.5313959966 -1.3027410402 0 -4.9965086872 -0.5463693448 0.3510414234 0 0.554463591 -2.2916023767 0.8364564241 0 1.299327464 -1.7768735179 -1.4062686155 0 2.2220770496 2.7625199793 -0.5785879699 0 1.2181089104 -2.6507969974 -0.3292916225 0 3.6217091052 1.6614923213 0.5279091483 0 -3.7033172318 1.8950655433 -0.4405014064 0 -2.1385696096 2.0541589066 -2.7722619047 0 -2.0888772057 3.3077670062 -1.4985807269 0 -2.2666658327 -0.4167877061 -1.8409575397 0 -3.8990033783 0.161790989 -2.1562711791 0 0.1079067528 1.8808770605 1.8698741031 0 -0.2186045817 3.2112663009 0.7369345973 0 -2.9324978064 -1.1689124923 0.4279802101 0 -3.86385871 -1.9525809155 -0.8347660062 0 0.7471460157 0.1592084833 -2.1325789868 0 -5.3800242371 -1.3286525836 1.0109396453 0 -4.8413680259 0.345852385 0.9637058795 0 -5.7758602379 -0.3202873674 -0.384800199 0 0.5026163939 -2.9720842437 1.6746675445 0 1.8291313583 -2.0625329273 -2.3052230671 0 1.6992423683 3.3603596069 -1.3076625727 0 4.5524098725 1.2149334461 0.8424581367 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF10/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.5052516948 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 -0.0511271418 0.000000 5.379440 0.000000 3.046198 6.810490 0.000000 4.584250 6.669841 2.280190 0.000000 4.233122 6.528682 3.671949 2.952394 0.000000 4.145800 5.983086 4.532007 4.091881 1.359939 0.000000 6.117768 6.847726 5.647021 4.245955 2.193879 2.264241 0.000000 3.186021 6.088122 1.414128 1.430860 2.474798 3.379089 4.297774 0.000000 4.290719 7.375452 1.441402 2.321089 4.671507 5.676049 6.401810 2.311104 0.000000 5.185392 7.681825 2.289417 1.433837 4.194375 5.390518 5.581109 2.324976 1.527460 0.000000 4.509319 6.715434 2.471688 3.130309 5.572360 6.396837 7.133410 3.122126 1.530383 2.562386 0.000000 3.431738 6.800758 2.377978 2.416587 1.449760 2.444751 3.605826 1.542366 3.513662 3.340096 4.577939 0.000000 2.773538 4.556781 2.463013 2.414351 2.916699 3.280044 4.361610 1.532365 3.251892 3.453148 3.388346 2.548109 0.000000 4.007823 6.529904 2.959919 4.318144 6.257019 6.860328 7.981923 3.843703 2.571247 3.924417 1.534049 5.177107 3.807517 0.000000 1.759870 4.010990 3.049959 3.737356 3.667759 3.596312 5.180659 2.580124 4.045213 4.619307 4.001153 3.251027 1.400340 3.869364 0.000000 4.042880 4.012678 3.608896 2.707545 3.409762 3.703491 4.150337 2.530824 4.018900 3.858764 3.886910 3.511046 1.397728 4.521891 2.390357 0.000000 4.665953 7.920293 3.559661 5.282939 7.158991 7.820894 9.055738 4.773638 3.124568 4.608673 2.572802 5.898525 5.043440 1.531964 5.015167 5.924039 0.000000 2.681203 2.717096 4.385834 4.841036 4.643089 4.274178 5.751370 3.860778 5.231041 5.776203 4.886470 4.513536 2.438199 4.598019 1.392391 2.773699 5.839072 0.000000 4.539415 2.727236 4.798026 4.089963 4.434910 4.359968 4.825710 3.828231 5.214228 5.183021 4.799111 4.703809 2.439666 5.173016 2.781840 1.389529 6.651303 2.418591 0.000000 5.481726 7.002987 4.520068 3.102336 1.352529 2.214341 1.320394 3.232869 5.222017 4.365128 6.097243 2.532541 3.671193 7.017569 4.664286 3.703437 7.995057 5.507035 4.705594 0.000000 3.984392 1.755510 5.094391 4.965741 4.953316 4.605155 5.583498 4.332655 5.710923 5.995449 5.220478 5.099912 2.801304 5.189218 2.396905 2.390871 6.596434 1.388674 1.389323 5.511270 0.000000 5.365136 6.197813 5.579844 4.665271 2.091724 1.321816 1.363085 4.289467 6.568009 6.043071 7.231048 3.481902 4.094487 7.835541 4.561272 4.091857 8.898293 5.012999 4.577866 2.096561 5.010781 0.000000 4.801114 8.351307 2.031216 3.231395 5.400448 6.436833 7.227094 3.179536 1.090784 2.184656 2.175215 4.116032 4.235623 2.891860 4.884883 5.094104 2.873933 6.106350 6.280310 5.990145 6.700572 7.392455 0.000000 6.017637 7.867423 3.238732 2.054170 4.972113 6.144851 6.061469 3.186567 2.206959 1.090960 2.690005 4.301876 4.029015 4.206613 5.250260 4.105685 4.968459 6.257868 5.325588 4.932466 6.274712 6.650273 2.812624 0.000000 5.724374 8.630651 2.757181 2.082202 4.337274 5.634440 5.731165 2.885671 2.183755 1.095696 3.476792 3.448272 4.245686 4.740335 5.375483 4.744549 5.170086 6.617597 6.110812 4.441622 6.914324 6.279146 2.392002 1.787810 0.000000 4.524699 5.873743 2.805431 2.822915 5.233967 5.978395 6.557415 2.945819 2.149796 2.678161 1.094545 4.486617 2.843991 2.160916 3.599962 3.009394 3.503383 4.317667 3.841236 5.643615 4.406766 6.678603 3.061031 2.643731 3.744481 0.000000 5.589362 7.532187 3.384003 3.756538 6.446648 7.357440 7.900571 4.043564 2.132741 2.876734 1.097606 5.470190 4.397364 2.170497 5.078391 4.720830 2.827123 5.899909 5.598533 6.835240 6.118279 8.124964 2.446712 2.656996 3.688669 1.760313 0.000000 2.755772 6.793785 2.611772 3.356374 2.060779 2.514703 4.226239 2.173039 3.973927 4.152152 4.964235 1.086805 2.855771 5.254354 3.069806 4.028114 5.852643 4.321684 5.052894 3.352906 5.157998 3.767732 4.456845 5.160049 4.267126 4.968715 5.934680 0.000000 4.262487 7.847779 2.613058 2.578670 2.091144 3.254785 4.023777 2.143268 3.519506 3.158404 4.831712 1.090745 3.467054 5.563057 4.252812 4.358552 6.090739 5.557797 5.637285 2.808719 6.129011 4.146505 3.906656 4.164087 2.916292 4.899271 5.587063 1.777666 0.000000 2.960348 5.844627 2.644812 4.211006 5.663097 6.104343 7.445681 3.412570 2.819148 4.141255 2.151456 4.621923 3.168397 1.092761 2.939360 4.066784 2.157225 3.685944 4.652143 6.560410 4.471798 7.139944 3.276642 4.610863 4.946109 2.481351 3.063211 4.541402 5.162038 0.000000 4.654726 6.276203 3.950195 5.019076 7.005579 7.524831 8.578558 4.644749 3.490766 4.687762 2.144372 6.049237 4.329337 1.094938 4.307758 4.795260 2.160201 4.735978 5.197690 7.703014 5.154552 8.423309 3.871124 4.773309 5.591285 2.433538 2.493628 6.146983 6.513328 1.753881 0.000000 4.904796 4.867230 3.840430 2.281305 3.446832 4.008080 3.895159 2.690200 3.992258 3.441352 3.983068 3.649517 2.134172 4.935007 3.367747 1.081022 6.297284 3.854708 2.140291 3.371578 3.371911 4.195017 5.067835 3.511038 4.284671 3.082187 4.646211 4.403680 4.299051 4.675484 5.235011 0.000000 4.821374 8.033114 4.364486 6.205262 7.851410 8.376555 9.778814 5.547873 4.139652 5.643264 3.513444 6.605902 5.637392 2.175772 5.351633 6.546609 1.092940 6.014637 7.117411 8.778168 6.861461 9.497657 3.912849 6.021881 6.214960 4.319469 3.800798 6.415313 6.879404 2.521060 2.468739 7.045400 0.000000 4.392151 8.324967 3.104004 5.064729 6.729683 7.438955 8.740034 4.462768 2.870667 4.364415 2.892312 5.372746 4.995863 2.185179 4.998443 6.043542 1.093383 6.007275 6.915988 7.623071 6.882515 8.575809 2.380550 4.917406 4.734131 3.882892 3.264381 5.260491 5.443525 2.495055 3.077795 6.391659 1.759644 0.000000 5.709118 8.677791 4.222246 5.680491 7.855190 8.625851 9.681134 5.418509 3.440654 4.782767 2.813416 6.599823 5.788107 2.183582 5.927546 6.536074 1.095429 6.741702 7.295432 8.573696 7.372243 9.647528 3.034193 4.956597 5.291231 3.800546 2.625472 6.674383 6.679315 3.076603 2.553938 6.770100 1.766798 1.770731 0.000000 2.785566 2.859926 5.079025 5.818727 5.435556 4.915038 6.585861 4.728451 5.990499 6.686775 5.609767 5.255991 3.413791 5.058668 2.149800 3.854580 6.154385 1.080899 3.399330 6.396827 2.151978 5.702090 6.771482 7.212085 7.498125 5.153454 6.623558 4.872898 6.295501 4.075005 5.138360 4.935576 6.143848 6.330272 7.119881 0.000000 5.620845 2.871815 5.706474 4.689940 5.120075 5.047930 5.099663 4.685209 5.969333 5.764896 5.478971 5.547475 3.418637 5.967311 3.863652 2.154633 7.479562 3.398147 1.081856 5.139729 2.150281 5.010822 7.053209 5.736543 6.696386 4.438420 6.146652 5.995376 6.423465 5.562560 5.880856 2.477223 7.969156 7.809083 8.034883 4.292605 0.000000 6.042015 7.649837 4.515108 2.778001 2.136295 3.239130 2.149733 3.339289 4.953298 3.848849 5.905114 2.861146 4.050026 7.005046 5.222646 4.019993 7.927604 6.152434 5.153719 1.078109 6.109231 3.154576 5.664513 4.310454 3.793292 5.502697 6.503179 3.849410 2.807266 6.706697 7.707079 3.440108 8.802202 7.551553 8.383078 7.101130 5.515411 0.000000 5.912938 6.163746 6.513095 5.674209 3.132130 2.099967 2.154003 5.241501 7.539164 7.071157 8.110435 4.467270 4.846530 8.622998 5.111592 4.749146 9.722424 5.317838 4.958853 3.137650 5.237789 1.079148 8.382458 7.651125 7.346231 7.507531 9.029279 4.610062 5.172916 7.866280 9.147667 4.944232 10.254339 9.434674 10.513621 5.884260 5.297729 4.167306 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2634349 0.2317522 0.1593010 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.26D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.22D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 617 618 618 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24420085457 -1817.24420085463 -0.000000000061 -1817.24420085 2 1.811396940983e+03 -8.715216282306e+03 2.867121015915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9691 249.51 0.0021 0.000 87 90 0.32151 88 90 -0.25974 88 91 -0.12981 89 90 -0.17126 89 91 0.52428 -1817.06159076 2 Singlet-A 5.4216 228.69 0.0304 0.000 87 90 0.32506 88 90 0.33198 88 91 0.14748 89 90 0.46933 89 91 0.15806 3 Singlet-A 5.5085 225.08 0.0167 0.000 87 90 -0.21169 88 90 -0.39174 88 91 0.45641 89 90 0.25013 89 91 0.13298 4 Singlet-A 5.5641 222.83 0.0454 0.000 87 91 0.42879 88 90 0.26461 88 91 0.38298 89 90 -0.28400 5 Singlet-A 5.7995 213.79 0.0007 0.000 89 92 0.23426 89 93 0.60560 89 94 0.21841 6 Singlet-A 5.8200 213.03 0.0100 0.000 85 90 0.52645 86 90 -0.38379 87 90 0.21628 7 Singlet-A 5.8926 210.41 0.0106 0.000 85 90 0.25936 85 91 0.38741 86 90 0.28522 86 91 -0.32721 87 91 0.24332 8 Singlet-A 5.9122 209.71 0.0070 0.000 85 90 0.26500 85 91 -0.36308 86 90 0.48329 86 91 0.14693 9 Singlet-A 5.9585 208.08 0.0061 0.000 85 90 0.11636 85 91 0.29451 86 90 0.10393 86 91 0.54527 86 92 -0.17577 86 94 0.11267 10 Singlet-A 6.0045 206.49 0.0160 0.000 85 91 0.10742 85 92 0.10299 86 90 -0.11116 86 91 0.22407 86 92 0.40836 86 94 -0.24369 89 92 0.32508 89 94 -0.17658 PT55321.600S Sun Sep 5 02:22:08 2021 GINC-COPERNICIO PAULAPLA 05-Sep-2021 0 Electronic spectrum propiconazole_RR CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2442009 RMSD=6.282e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.8266596264 -0.6476072579 2.442266527 0 1.9689473009 -4.2343441047 -0.4314549579 0 -1.9429688211 1.2830611096 0.3672495412 0 -0.6202019756 1.8346640935 -1.4062468027 0 1.6056486821 2.2180301126 0.4951347949 0 2.504329328 1.4931439627 1.2137072979 0 3.5018979337 2.4377997666 -0.5860899526 0 -0.6050546172 1.2723397206 -0.0906019129 0 -2.8078970895 1.3742234006 -0.7821976901 0 -1.960875682 2.2407394219 -1.7121646379 0 -3.1576633061 0.0021155333 -1.362761519 0 0.1968617687 2.2077446216 0.8372125679 0 0.0045471749 -0.132161038 -0.1530991763 0 -3.6997471828 -0.9946943048 -0.3303749972 0 -0.0373346908 -1.0338421519 0.9174936621 0 0.6919897313 -0.5313959966 -1.3027410402 0 -4.9965086872 -0.5463693448 0.3510414234 0 0.554463591 -2.2916023767 0.8364564241 0 1.299327464 -1.7768735179 -1.4062686155 0 2.2220770496 2.7625199793 -0.5785879699 0 1.2181089104 -2.6507969974 -0.3292916225 0 3.6217091052 1.6614923213 0.5279091483 0 -3.7033172318 1.8950655433 -0.4405014064 0 -2.1385696096 2.0541589066 -2.7722619047 0 -2.0888772057 3.3077670062 -1.4985807269 0 -2.2666658327 -0.4167877061 -1.8409575397 0 -3.8990033783 0.161790989 -2.1562711791 0 0.1079067528 1.8808770605 1.8698741031 0 -0.2186045817 3.2112663009 0.7369345973 0 -2.9324978064 -1.1689124923 0.4279802101 0 -3.86385871 -1.9525809155 -0.8347660062 0 0.7471460157 0.1592084833 -2.1325789868 0 -5.3800242371 -1.3286525836 1.0109396453 0 -4.8413680259 0.345852385 0.9637058795 0 -5.7758602379 -0.3202873674 -0.384800199 0 0.5026163939 -2.9720842437 1.6746675445 0 1.8291313583 -2.0625329273 -2.3052230671 0 1.6992423683 3.3603596069 -1.3076625727 0 4.5524098725 1.2149334461 0.8424581367 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF10/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2219.5052516948 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 -0.0511271418 0.000000 5.379440 0.000000 3.046198 6.810490 0.000000 4.584250 6.669841 2.280190 0.000000 4.233122 6.528682 3.671949 2.952394 0.000000 4.145800 5.983086 4.532007 4.091881 1.359939 0.000000 6.117768 6.847726 5.647021 4.245955 2.193879 2.264241 0.000000 3.186021 6.088122 1.414128 1.430860 2.474798 3.379089 4.297774 0.000000 4.290719 7.375452 1.441402 2.321089 4.671507 5.676049 6.401810 2.311104 0.000000 5.185392 7.681825 2.289417 1.433837 4.194375 5.390518 5.581109 2.324976 1.527460 0.000000 4.509319 6.715434 2.471688 3.130309 5.572360 6.396837 7.133410 3.122126 1.530383 2.562386 0.000000 3.431738 6.800758 2.377978 2.416587 1.449760 2.444751 3.605826 1.542366 3.513662 3.340096 4.577939 0.000000 2.773538 4.556781 2.463013 2.414351 2.916699 3.280044 4.361610 1.532365 3.251892 3.453148 3.388346 2.548109 0.000000 4.007823 6.529904 2.959919 4.318144 6.257019 6.860328 7.981923 3.843703 2.571247 3.924417 1.534049 5.177107 3.807517 0.000000 1.759870 4.010990 3.049959 3.737356 3.667759 3.596312 5.180659 2.580124 4.045213 4.619307 4.001153 3.251027 1.400340 3.869364 0.000000 4.042880 4.012678 3.608896 2.707545 3.409762 3.703491 4.150337 2.530824 4.018900 3.858764 3.886910 3.511046 1.397728 4.521891 2.390357 0.000000 4.665953 7.920293 3.559661 5.282939 7.158991 7.820894 9.055738 4.773638 3.124568 4.608673 2.572802 5.898525 5.043440 1.531964 5.015167 5.924039 0.000000 2.681203 2.717096 4.385834 4.841036 4.643089 4.274178 5.751370 3.860778 5.231041 5.776203 4.886470 4.513536 2.438199 4.598019 1.392391 2.773699 5.839072 0.000000 4.539415 2.727236 4.798026 4.089963 4.434910 4.359968 4.825710 3.828231 5.214228 5.183021 4.799111 4.703809 2.439666 5.173016 2.781840 1.389529 6.651303 2.418591 0.000000 5.481726 7.002987 4.520068 3.102336 1.352529 2.214341 1.320394 3.232869 5.222017 4.365128 6.097243 2.532541 3.671193 7.017569 4.664286 3.703437 7.995057 5.507035 4.705594 0.000000 3.984392 1.755510 5.094391 4.965741 4.953316 4.605155 5.583498 4.332655 5.710923 5.995449 5.220478 5.099912 2.801304 5.189218 2.396905 2.390871 6.596434 1.388674 1.389323 5.511270 0.000000 5.365136 6.197813 5.579844 4.665271 2.091724 1.321816 1.363085 4.289467 6.568009 6.043071 7.231048 3.481902 4.094487 7.835541 4.561272 4.091857 8.898293 5.012999 4.577866 2.096561 5.010781 0.000000 4.801114 8.351307 2.031216 3.231395 5.400448 6.436833 7.227094 3.179536 1.090784 2.184656 2.175215 4.116032 4.235623 2.891860 4.884883 5.094104 2.873933 6.106350 6.280310 5.990145 6.700572 7.392455 0.000000 6.017637 7.867423 3.238732 2.054170 4.972113 6.144851 6.061469 3.186567 2.206959 1.090960 2.690005 4.301876 4.029015 4.206613 5.250260 4.105685 4.968459 6.257868 5.325588 4.932466 6.274712 6.650273 2.812624 0.000000 5.724374 8.630651 2.757181 2.082202 4.337274 5.634440 5.731165 2.885671 2.183755 1.095696 3.476792 3.448272 4.245686 4.740335 5.375483 4.744549 5.170086 6.617597 6.110812 4.441622 6.914324 6.279146 2.392002 1.787810 0.000000 4.524699 5.873743 2.805431 2.822915 5.233967 5.978395 6.557415 2.945819 2.149796 2.678161 1.094545 4.486617 2.843991 2.160916 3.599962 3.009394 3.503383 4.317667 3.841236 5.643615 4.406766 6.678603 3.061031 2.643731 3.744481 0.000000 5.589362 7.532187 3.384003 3.756538 6.446648 7.357440 7.900571 4.043564 2.132741 2.876734 1.097606 5.470190 4.397364 2.170497 5.078391 4.720830 2.827123 5.899909 5.598533 6.835240 6.118279 8.124964 2.446712 2.656996 3.688669 1.760313 0.000000 2.755772 6.793785 2.611772 3.356374 2.060779 2.514703 4.226239 2.173039 3.973927 4.152152 4.964235 1.086805 2.855771 5.254354 3.069806 4.028114 5.852643 4.321684 5.052894 3.352906 5.157998 3.767732 4.456845 5.160049 4.267126 4.968715 5.934680 0.000000 4.262487 7.847779 2.613058 2.578670 2.091144 3.254785 4.023777 2.143268 3.519506 3.158404 4.831712 1.090745 3.467054 5.563057 4.252812 4.358552 6.090739 5.557797 5.637285 2.808719 6.129011 4.146505 3.906656 4.164087 2.916292 4.899271 5.587063 1.777666 0.000000 2.960348 5.844627 2.644812 4.211006 5.663097 6.104343 7.445681 3.412570 2.819148 4.141255 2.151456 4.621923 3.168397 1.092761 2.939360 4.066784 2.157225 3.685944 4.652143 6.560410 4.471798 7.139944 3.276642 4.610863 4.946109 2.481351 3.063211 4.541402 5.162038 0.000000 4.654726 6.276203 3.950195 5.019076 7.005579 7.524831 8.578558 4.644749 3.490766 4.687762 2.144372 6.049237 4.329337 1.094938 4.307758 4.795260 2.160201 4.735978 5.197690 7.703014 5.154552 8.423309 3.871124 4.773309 5.591285 2.433538 2.493628 6.146983 6.513328 1.753881 0.000000 4.904796 4.867230 3.840430 2.281305 3.446832 4.008080 3.895159 2.690200 3.992258 3.441352 3.983068 3.649517 2.134172 4.935007 3.367747 1.081022 6.297284 3.854708 2.140291 3.371578 3.371911 4.195017 5.067835 3.511038 4.284671 3.082187 4.646211 4.403680 4.299051 4.675484 5.235011 0.000000 4.821374 8.033114 4.364486 6.205262 7.851410 8.376555 9.778814 5.547873 4.139652 5.643264 3.513444 6.605902 5.637392 2.175772 5.351633 6.546609 1.092940 6.014637 7.117411 8.778168 6.861461 9.497657 3.912849 6.021881 6.214960 4.319469 3.800798 6.415313 6.879404 2.521060 2.468739 7.045400 0.000000 4.392151 8.324967 3.104004 5.064729 6.729683 7.438955 8.740034 4.462768 2.870667 4.364415 2.892312 5.372746 4.995863 2.185179 4.998443 6.043542 1.093383 6.007275 6.915988 7.623071 6.882515 8.575809 2.380550 4.917406 4.734131 3.882892 3.264381 5.260491 5.443525 2.495055 3.077795 6.391659 1.759644 0.000000 5.709118 8.677791 4.222246 5.680491 7.855190 8.625851 9.681134 5.418509 3.440654 4.782767 2.813416 6.599823 5.788107 2.183582 5.927546 6.536074 1.095429 6.741702 7.295432 8.573696 7.372243 9.647528 3.034193 4.956597 5.291231 3.800546 2.625472 6.674383 6.679315 3.076603 2.553938 6.770100 1.766798 1.770731 0.000000 2.785566 2.859926 5.079025 5.818727 5.435556 4.915038 6.585861 4.728451 5.990499 6.686775 5.609767 5.255991 3.413791 5.058668 2.149800 3.854580 6.154385 1.080899 3.399330 6.396827 2.151978 5.702090 6.771482 7.212085 7.498125 5.153454 6.623558 4.872898 6.295501 4.075005 5.138360 4.935576 6.143848 6.330272 7.119881 0.000000 5.620845 2.871815 5.706474 4.689940 5.120075 5.047930 5.099663 4.685209 5.969333 5.764896 5.478971 5.547475 3.418637 5.967311 3.863652 2.154633 7.479562 3.398147 1.081856 5.139729 2.150281 5.010822 7.053209 5.736543 6.696386 4.438420 6.146652 5.995376 6.423465 5.562560 5.880856 2.477223 7.969156 7.809083 8.034883 4.292605 0.000000 6.042015 7.649837 4.515108 2.778001 2.136295 3.239130 2.149733 3.339289 4.953298 3.848849 5.905114 2.861146 4.050026 7.005046 5.222646 4.019993 7.927604 6.152434 5.153719 1.078109 6.109231 3.154576 5.664513 4.310454 3.793292 5.502697 6.503179 3.849410 2.807266 6.706697 7.707079 3.440108 8.802202 7.551553 8.383078 7.101130 5.515411 0.000000 5.912938 6.163746 6.513095 5.674209 3.132130 2.099967 2.154003 5.241501 7.539164 7.071157 8.110435 4.467270 4.846530 8.622998 5.111592 4.749146 9.722424 5.317838 4.958853 3.137650 5.237789 1.079148 8.382458 7.651125 7.346231 7.507531 9.029279 4.610062 5.172916 7.866280 9.147667 4.944232 10.254339 9.434674 10.513621 5.884260 5.297729 4.167306 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2634349 0.2317522 0.1593010 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1027 RedAO= T EigKep= 1.23D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.60D-07 NBFU= 1023 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= 1145 1145 1145 1145 1145 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24860841532 -1817.31589632690 -0.067287911576 -1817.31564643067 0.000249896229 -1817.31641316918 -0.000766738506 -1817.31644176004 -0.000028590866 -1817.31645034358 -0.000008583540 -1817.31645190526 -0.000001561675 -1817.31645197755 -0.000000072294 -1817.31645198887 -0.000000011320 -1817.31645198955 -0.000000000676 -1817.31645198997 -0.000000000423 -1817.31645198976 0.000000000214 -1817.31645199 12 1.811081852195e+03 -8.715353930342e+03 2.867501501604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT54513.400S Sun Sep 5 03:22:13 2021 GINC-COPERNICIO PAULAPLA 05-Sep-2021 0 Single Point propiconazole_RR CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.316452 RMSD=7.095e-09 Dipole=-1.7664512,0.5138867,-0.7674942 Quadrupole=-3.3646492,1.7969395,1.5677097,-7.2456007,4.4113701,-1.2259208 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.8266596264 -0.6476072579 2.442266527 0 1.9689473009 -4.2343441047 -0.4314549579 0 -1.9429688211 1.2830611096 0.3672495412 0 -0.6202019756 1.8346640935 -1.4062468027 0 1.6056486821 2.2180301126 0.4951347949 0 2.504329328 1.4931439627 1.2137072979 0 3.5018979337 2.4377997666 -0.5860899526 0 -0.6050546172 1.2723397206 -0.0906019129 0 -2.8078970895 1.3742234006 -0.7821976901 0 -1.960875682 2.2407394219 -1.7121646379 0 -3.1576633061 0.0021155333 -1.362761519 0 0.1968617687 2.2077446216 0.8372125679 0 0.0045471749 -0.132161038 -0.1530991763 0 -3.6997471828 -0.9946943048 -0.3303749972 0 -0.0373346908 -1.0338421519 0.9174936621 0 0.6919897313 -0.5313959966 -1.3027410402 0 -4.9965086872 -0.5463693448 0.3510414234 0 0.554463591 -2.2916023767 0.8364564241 0 1.299327464 -1.7768735179 -1.4062686155 0 2.2220770496 2.7625199793 -0.5785879699 0 1.2181089104 -2.6507969974 -0.3292916225 0 3.6217091052 1.6614923213 0.5279091483 0 -3.7033172318 1.8950655433 -0.4405014064 0 -2.1385696096 2.0541589066 -2.7722619047 0 -2.0888772057 3.3077670062 -1.4985807269 0 -2.2666658327 -0.4167877061 -1.8409575397 0 -3.8990033783 0.161790989 -2.1562711791 0 0.1079067528 1.8808770605 1.8698741031 0 -0.2186045817 3.2112663009 0.7369345973 0 -2.9324978064 -1.1689124923 0.4279802101 0 -3.86385871 -1.9525809155 -0.8347660062 0 0.7471460157 0.1592084833 -2.1325789868 0 -5.3800242371 -1.3286525836 1.0109396453 0 -4.8413680259 0.345852385 0.9637058795 0 -5.7758602379 -0.3202873674 -0.384800199 0 0.5026163939 -2.9720842437 1.6746675445 0 1.8291313583 -2.0625329273 -2.3052230671 0 1.6992423683 3.3603596069 -1.3076625727 0 4.5524098725 1.2149334461 0.8424581367