Gaussian 16 GINC-DEPAZ04 PAULAPLA Optimization propiconazole_RS CONF117 water EM64L-G16RevC.01 17-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 scrf=(smd,Solvent=Water) 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-2651668/Gau-15415.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651668/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF117/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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_RS CONF117 water 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 1.7311 1.7276 1.3953 1.4277 1.3966 1.4182 1.3356 1.438 1.3339 1.3068 1.3112 1.3472 1.532 1.5296 1.5251 1.5193 1.0931 1.0894 1.0949 1.5245 1.0943 1.0951 1.0874 1.09 1.3939 1.3917 1.522 1.0912 1.093 1.3872 1.3845 1.0808 1.0911 1.0919 1.0908 1.3835 1.081 1.3832 1.0808 1.0778 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.975 106.4332 121.972 109.6987 128.1204 102.3856 101.9643 106.3916 111.4587 111.2858 107.87 110.969 108.8093 102.7545 111.0156 108.4702 113.2927 110.5959 110.3947 102.7619 108.6687 111.1378 113.6036 111.941 108.6083 114.8301 109.2642 107.1809 109.6324 109.4175 106.1384 112.31 107.961 109.0116 110.9101 109.0745 107.4381 123.2825 119.5154 117.1611 113.9504 109.3896 108.0838 110.0597 109.0529 105.9797 121.8039 116.3373 121.8461 122.2475 119.5388 118.2136 112.2662 111.3747 111.0059 107.503 106.9893 107.4526 118.9747 120.2824 120.7427 118.7668 120.1664 121.0667 110.5127 123.1794 126.288 119.1561 119.8539 120.9878 115.432 121.4879 123.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -14.0715 -131.4141 106.9218 -7.016 114.4024 -124.1369 31.0701 150.7727 -90.1262 -34.4954 -155.151 85.3936 175.5769 0.4309 -94.9005 27.6852 144.102 79.2876 -158.1267 -41.71 -0.8275 -179.294 -175.5924 5.9411 0.0907 179.259 0.8081 179.2157 -0.5642 -179.7178 54.0444 -66.8592 175.0058 -62.3997 176.6967 58.5617 177.134 56.2304 -61.9046 46.3766 -136.0211 164.6483 -17.7494 -76.8166 100.7857 24.9263 142.1289 -94.4049 -94.9265 22.276 145.7423 140.5253 -102.2722 21.1941 56.2208 -67.4126 177.9889 171.2378 47.6044 -66.9941 -64.105 172.2616 57.6631 63.7231 -59.9336 -174.8908 -172.8397 63.5037 -51.4536 -56.8215 179.5218 64.5646 0.3665 179.0261 -177.2884 1.3712 -179.0519 0.9035 -1.3047 178.6507 -63.4486 57.1649 176.8532 59.8448 -179.5417 -59.8534 175.7045 -63.682 56.0064 178.2203 -1.6342 -0.5086 179.6369 0.371 -179.7639 -179.585 0.2802 -179.9481 -0.489 -0.0943 179.3648 -179.9876 0.557 0.1485 -179.3069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2190.4902678180 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= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.10D-07 NBFU= 599 Berny optimization. local minimum Step number 17 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00404 0.00455 0.00518 0.00678 0.00743 0.01144 0.01463 0.01511 0.02109 0.02140 0.02234 0.02269 0.02277 0.02299 0.02306 0.02315 0.02578 0.02634 0.02696 0.02955 0.03476 0.03609 0.03955 0.04559 0.04785 0.04841 0.04883 0.05040 0.05201 0.05505 0.05585 0.05609 0.05876 0.06996 0.07795 0.08601 0.08679 0.09339 0.09833 0.10570 0.11066 0.11205 0.12381 0.12450 0.12884 0.15217 0.15373 0.15763 0.15916 0.15947 0.15997 0.16000 0.16008 0.16019 0.16042 0.18829 0.19813 0.20978 0.21772 0.22002 0.22404 0.23326 0.23974 0.24399 0.24704 0.24999 0.25816 0.26854 0.27588 0.28376 0.29859 0.30143 0.30278 0.31023 0.32567 0.33869 0.34182 0.34207 0.34408 0.34431 0.34511 0.34557 0.34669 0.34709 0.34724 0.34783 0.34898 0.35058 0.35798 0.35884 0.35884 0.36153 0.36308 0.36421 0.38134 0.40125 0.40782 0.42781 0.43625 0.44464 0.45369 0.47520 0.48195 0.48716 0.49326 0.50918 0.53514 0.54360 0.60445 0.63574 -2.81548789e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33831 3.32935 2.68427 2.75399 2.67166 2.72054 2.57464 2.74207 2.54014 2.49498 2.50806 2.57622 2.91033 2.91073 2.88975 2.87933 2.06153 2.05714 2.06691 2.89787 2.06763 2.07280 2.05265 2.05938 2.64759 2.64212 2.89399 2.06673 2.06962 2.63198 2.62742 2.04379 2.06727 2.06974 2.06731 2.62404 2.04347 2.62348 2.04464 2.03634 2.03862 1.91474 1.85812 2.12581 1.91085 2.24177 1.79200 1.79157 1.84975 1.94738 1.93678 1.87117 1.94363 1.91359 1.79221 1.92568 1.87105 1.98561 1.93809 1.94233 1.79733 1.88184 1.92076 1.98261 1.95451 1.92133 2.00001 1.88868 1.86970 1.91966 1.91261 1.86815 1.96378 1.88297 1.90038 1.93259 1.88365 1.89948 2.16216 2.07709 2.04366 1.98766 1.90463 1.88740 1.91736 1.90837 1.85343 2.13290 2.02100 2.12922 2.13494 2.07074 2.07749 1.95033 1.93789 1.93666 1.87939 1.87514 1.88140 2.07034 2.10301 2.10984 2.06805 2.10477 2.11036 1.92635 2.14333 2.21337 2.07526 2.08794 2.11998 2.00387 2.12552 2.15375 -0.23718 -2.26830 1.87527 -0.13882 1.98348 -2.18201 0.54384 2.62579 -1.56417 -0.61946 -2.72030 1.46698 3.05329 0.00810 -1.65244 0.48453 2.54335 1.37304 -2.77318 -0.71436 -0.01557 -3.14068 -3.05252 0.10555 0.00180 3.13352 0.01542 3.13971 -0.01076 3.14089 0.90949 -1.19925 3.00657 -1.10854 3.06590 0.98855 3.06234 0.95360 -1.12376 0.88739 -2.28037 2.94356 -0.22420 -1.27169 1.84374 0.45276 2.48294 -1.61016 -1.62819 0.40200 2.59208 2.44759 -1.80541 0.38467 1.01848 -1.13032 -3.13913 3.02173 0.87293 -1.13588 -1.05628 3.07811 1.06930 1.13350 -1.01579 -3.02471 -3.01764 1.11626 -0.89267 -0.96849 -3.11777 1.15649 0.00735 3.13547 -3.10854 0.01959 -3.13720 0.00986 -0.02001 3.12705 -1.11002 0.98866 3.08072 1.03231 3.13100 -1.06013 3.05983 -1.12467 0.96740 3.12249 -0.01703 -0.00644 3.13723 0.00719 -3.13397 -3.13989 0.00213 3.13873 -0.00735 -0.00495 3.13215 -3.13910 0.00701 0.00207 -3.13501 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00003 0.00005 0.00003 0.00005 0.00003 0.00002 0.00003 0.00006 0.00006 0.00005 0.00007 0.00007 0.00006 0.00005 0.00005 0.00005 0.00002 0.00004 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00004 -0.00003 0.00003 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00005 0.00002 -0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 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0.00001 -0.00013 -0.00015 0.00000 -0.00002 0.00004 0.00002 0.00001 0.00004 0.00002 0.00002 0.00006 0.00004 0.00003 0.00007 0.00004 -0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 3.33834 3.32937 2.68430 2.75399 2.67166 2.72053 2.57465 2.74207 2.54013 2.49498 2.50806 2.57621 2.91033 2.91074 2.88977 2.87933 2.06153 2.05715 2.06691 2.89785 2.06763 2.07280 2.05263 2.05938 2.64759 2.64212 2.89399 2.06673 2.06962 2.63198 2.62742 2.04379 2.06727 2.06974 2.06731 2.62404 2.04347 2.62347 2.04464 2.03634 2.03862 1.91474 1.85816 2.12580 1.91085 2.24178 1.79200 1.79158 1.84977 1.94734 1.93677 1.87115 1.94364 1.91364 1.79223 1.92567 1.87106 1.98557 1.93809 1.94236 1.79735 1.88182 1.92077 1.98259 1.95453 1.92132 2.00003 1.88866 1.86971 1.91967 1.91260 1.86813 1.96379 1.88293 1.90039 1.93258 1.88369 1.89949 2.16218 2.07710 2.04363 1.98763 1.90464 1.88741 1.91738 1.90837 1.85343 2.13288 2.02099 2.12924 2.13495 2.07075 2.07747 1.95033 1.93787 1.93667 1.87939 1.87515 1.88140 2.07033 2.10302 2.10983 2.06806 2.10476 2.11037 1.92634 2.14333 2.21338 2.07527 2.08794 2.11997 2.00386 2.12552 2.15376 -0.23713 -2.26821 1.87533 -0.13880 1.98347 -2.18199 0.54374 2.62564 -1.56427 -0.61935 -2.72016 1.46713 3.05330 0.00805 -1.65246 0.48447 2.54327 1.37308 -2.77318 -0.71437 -0.01556 -3.14064 -3.05257 0.10553 0.00186 3.13351 0.01544 3.13970 -0.01082 3.14090 0.90971 -1.19897 3.00684 -1.10830 3.06620 0.98883 3.06255 0.95387 -1.12350 0.88765 -2.27998 2.94383 -0.22380 -1.27141 1.84415 0.45267 2.48284 -1.61028 -1.62825 0.40191 2.59198 2.44752 -1.80550 0.38457 1.01863 -1.13018 -3.13897 3.02187 0.87306 -1.13573 -1.05615 3.07823 1.06944 1.13369 -1.01561 -3.02455 -3.01745 1.11643 -0.89250 -0.96832 -3.11761 1.15664 0.00741 3.13561 -3.10861 0.01959 -3.13732 0.00971 -0.02000 3.12703 -1.10999 0.98868 3.08074 1.03235 3.13102 -1.06011 3.05989 -1.12463 0.96743 3.12256 -0.01698 -0.00645 3.13719 0.00717 -3.13397 -3.13988 0.00216 3.13871 -0.00737 -0.00494 3.13217 -3.13908 0.00704 0.00207 -3.13500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001477 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.505340e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7666 1.7618 1.4205 1.4573 1.4138 1.4396 1.3624 1.451 1.3442 1.3203 1.3272 1.3633 1.5401 1.5403 1.5292 1.5237 1.0909 1.0886 1.0938 1.5335 1.0941 1.0969 1.0862 1.0898 1.401 1.3981 1.5314 1.0937 1.0952 1.3928 1.3904 1.0815 1.094 1.0953 1.094 1.3886 1.0814 1.3883 1.082 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.7064 106.4626 121.7999 109.4836 128.4438 102.674 102.6496 105.9831 111.5767 110.9692 107.2101 111.362 109.6406 102.6861 110.3333 107.2033 113.767 111.0444 111.2876 102.9794 107.8214 110.0513 113.595 111.9851 110.084 114.5921 108.2136 107.1259 109.9884 109.5842 107.0369 112.5163 107.8862 108.8837 110.7294 107.9254 108.8323 123.8826 119.0086 117.0928 113.8845 109.1274 108.1402 109.8565 109.3417 106.1936 122.2059 115.7948 121.9952 122.3232 118.6444 119.0317 111.7457 111.033 110.9625 107.6814 107.4375 107.7964 118.6215 120.4936 120.8848 118.4905 120.5946 120.9149 110.3715 122.8038 126.817 118.9039 119.63 121.4656 114.8132 121.7833 123.4009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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179.7499 0.4121 -179.5635 -179.9022 0.1222 179.8357 -0.4214 -0.2839 179.459 -179.8571 0.4018 0.1184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0493731496 PCM SMD-Coulomb. 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2.254416 1.525134 0.000000 5.209665 8.897018 2.429428 3.184597 3.684127 3.719250 3.977319 3.356483 1.519273 2.542973 0.000000 3.462656 6.692784 2.420321 2.368669 1.437971 2.425987 3.570249 1.532038 3.512110 3.547084 4.111828 0.000000 2.735558 4.520569 2.415816 2.412281 3.784783 4.605963 5.766226 1.529638 3.300041 3.065769 4.627041 2.489595 0.000000 5.167282 9.546753 2.962547 4.403441 4.121468 3.641620 4.346376 4.167495 2.564686 3.916558 1.524524 4.674081 5.374898 0.000000 1.731126 3.975437 2.967131 3.714525 4.537419 5.074841 6.631749 2.573520 4.043330 4.195443 5.357921 3.235143 1.393929 5.786886 0.000000 3.998725 3.977416 3.582064 2.744171 4.675253 5.697516 6.509822 2.524714 4.124674 3.384334 5.484656 3.401055 1.391705 6.458051 2.377187 0.000000 5.384348 9.668672 3.648231 5.340039 5.444416 4.957632 5.864032 5.006970 3.141363 4.590185 2.554308 5.751606 5.927372 1.521995 6.109291 7.012041 0.000000 2.655508 2.688436 4.302907 4.828751 5.840368 6.414967 7.956542 3.850920 5.249271 5.251982 6.640801 4.473135 2.430578 7.087623 1.387152 2.761950 7.269715 0.000000 4.496726 2.697527 4.753355 4.119186 5.948245 6.923010 7.852241 3.818103 5.313038 4.621490 6.744234 4.595399 2.431070 7.651722 2.767791 1.384548 8.052512 2.407863 0.000000 5.703303 8.989059 3.702347 3.063889 1.333923 2.182700 1.311248 3.261891 4.084860 4.009334 3.831993 2.493053 4.644802 4.496602 5.613736 5.281360 5.943650 6.885395 6.612218 0.000000 3.950766 1.727589 5.027032 4.974118 6.430472 7.216692 8.481217 4.321894 5.772504 5.411420 7.230505 5.021234 2.793006 7.909631 2.386997 2.381872 8.149479 1.383536 1.383157 7.302261 0.000000 5.771653 10.051821 4.069148 4.489925 2.059182 1.306800 1.347239 4.246742 4.542681 5.108570 3.852083 3.445778 5.663914 3.771286 6.277078 6.644029 5.226454 7.631964 7.938811 2.065635 8.358509 0.000000 4.263121 7.304130 2.054734 3.175972 4.654298 4.893784 5.702190 3.063620 1.093108 2.166525 2.158832 4.381160 3.665178 2.859985 4.161146 4.453959 2.865236 5.217858 5.457741 5.168644 5.770289 5.485882 0.000000 5.940854 7.962926 3.211278 2.046261 4.285610 5.063813 4.784796 3.169006 2.200736 1.089364 2.632487 4.247200 4.085328 4.146250 5.268690 4.248621 4.900974 6.309809 5.475321 4.092171 6.380817 5.267455 2.825015 0.000000 4.993230 6.361466 2.871834 2.080883 4.759385 5.568862 5.902541 2.737396 2.184645 1.094881 3.427470 4.182831 2.990107 4.709080 4.043099 3.016145 5.115490 4.871163 4.048946 4.996983 4.856808 6.141817 2.348896 1.773885 0.000000 5.558921 9.183546 2.740226 2.941152 3.032968 3.186038 2.975233 3.299140 2.145414 2.691719 1.094329 3.735708 4.743819 2.154714 5.627428 5.529845 3.484597 6.952048 6.871375 2.893952 7.475754 3.091260 3.054155 2.594405 3.743119 0.000000 6.126565 9.466924 3.347002 3.765166 4.657313 4.750972 4.686653 4.197128 2.119043 2.809528 1.095099 5.078114 5.367038 2.152548 6.155140 6.060323 2.776924 7.363740 7.283194 4.608895 7.846730 4.727858 2.437701 2.562079 3.555389 1.750145 0.000000 2.809003 6.514205 2.754798 3.318206 2.052921 2.535914 4.196680 2.172244 4.077026 4.366649 4.702742 1.087374 2.705054 4.972810 2.958223 3.792526 5.921551 4.148579 4.786448 3.305900 4.918724 3.759759 4.799106 5.168844 4.906237 4.459960 5.736613 0.000000 4.171660 6.525153 3.341578 2.601345 2.068066 3.238566 3.943059 2.150940 4.294573 3.972333 4.948407 1.089953 2.724695 5.665812 3.600676 3.222164 6.770827 4.633740 4.341578 2.719300 4.929274 4.091360 5.173751 4.583384 4.506100 4.465876 5.830110 1.755199 0.000000 4.459366 9.181675 2.647071 4.343500 3.516605 2.831959 4.025335 3.814094 2.813011 4.174164 2.149284 4.060535 5.004858 1.091187 5.280839 6.214149 2.155563 6.611379 7.386901 4.139549 7.541316 3.190904 3.229299 4.587976 4.980696 2.501560 3.052631 4.179879 5.110434 0.000000 6.140735 10.585189 3.922087 5.104762 4.512810 3.897618 4.205410 5.006035 3.477552 4.665794 2.133830 5.325955 6.318540 1.092981 6.793336 7.367630 2.144097 8.119445 8.610860 4.658986 8.927209 3.664523 3.847502 4.690472 5.540195 2.405551 2.487527 5.664455 6.273925 1.744121 0.000000 4.873401 4.818726 3.863564 2.369002 4.622371 5.780546 6.209204 2.706566 4.151926 3.072480 5.385809 3.537638 2.141993 6.544473 3.363363 1.080807 7.226199 3.842564 2.121325 4.956515 3.353508 6.558521 4.616198 3.721681 2.764453 5.294366 5.857796 4.186342 3.201341 6.407897 7.363796 0.000000 4.643890 8.761502 3.254594 5.115810 5.504852 5.143324 6.302071 4.633915 2.888001 4.349661 2.868360 5.534574 5.311343 2.182993 5.343711 6.398964 1.091105 6.408750 7.322947 6.169886 7.310281 5.654678 2.341517 4.859613 4.687999 3.878808 3.188030 5.622088 6.544176 2.522911 3.069470 6.734292 0.000000 6.276229 10.197693 4.327995 5.727316 6.165930 5.790427 6.393174 5.621817 3.490946 4.765134 2.807934 6.495124 6.532708 2.172609 6.824205 7.483880 1.091938 7.937812 8.518589 6.497660 8.705674 5.923930 3.093258 4.889958 5.219802 3.772646 2.584727 6.784926 7.458295 3.071243 2.520599 7.601366 1.760538 0.000000 5.772351 10.353912 4.434632 6.269353 6.004229 5.301291 6.342106 5.807237 4.142384 5.624078 3.495945 6.386464 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6.603839 2.532984 4.107879 3.353327 5.473821 3.469966 1.398148 6.464696 2.387886 0.000000 5.679582 9.784215 3.718379 5.391488 5.507945 5.034406 5.831580 5.093806 3.163554 4.606156 2.568775 5.851075 6.023008 1.531436 6.285346 7.035884 0.000000 2.683630 2.719758 4.355892 4.873316 5.878195 6.448219 8.012530 3.877815 5.338147 5.316884 6.720013 4.503184 2.443480 7.177336 1.392783 2.776596 7.433132 0.000000 4.544883 2.729437 4.759272 4.132125 6.031028 7.004250 7.955317 3.834569 5.306764 4.599121 6.743147 4.670551 2.442698 7.665301 2.780700 1.390369 8.085435 2.422397 0.000000 5.717812 9.108216 3.708981 3.089160 1.344182 2.210144 1.327207 3.289129 4.076102 4.029317 3.774897 2.517483 4.697915 4.473717 5.650658 5.374657 5.942873 6.941867 6.714636 0.000000 3.985250 1.761817 5.051089 4.999484 6.490270 7.273135 8.560445 4.339764 5.808481 5.429101 7.265083 5.073378 2.800461 7.955267 2.391830 2.387874 8.240596 1.388582 1.388284 7.381509 0.000000 5.768500 10.161385 4.085222 4.552194 2.094933 1.320288 1.363275 4.292882 4.562376 5.164854 3.835371 3.490772 5.718806 3.762250 6.311321 6.734483 5.240095 7.680986 8.035926 2.100583 8.430718 0.000000 4.474392 7.357222 2.062620 3.199585 4.665959 4.913320 5.679084 3.094622 1.090917 2.174078 2.172239 4.411431 3.704951 2.850510 4.272690 4.418711 2.870001 5.313291 5.432290 5.154563 5.799179 5.485299 0.000000 6.083556 7.997981 3.237436 2.053509 4.313343 5.125434 4.815821 3.193863 2.203653 1.088594 2.651507 4.265666 4.114589 4.171180 5.338893 4.214538 4.904738 6.369243 5.446017 4.101943 6.392305 5.330362 2.838644 0.000000 5.126973 6.370929 2.874951 2.085346 4.777681 5.606930 5.930889 2.740950 2.187933 1.093764 3.449891 4.190839 2.994792 4.725416 4.099155 2.935233 5.131367 4.913920 3.979642 5.013755 4.842135 6.185555 2.362561 1.788602 0.000000 5.624587 9.211349 2.713516 2.927375 2.968105 3.156522 2.895340 3.276940 2.135626 2.707319 1.094144 3.686839 4.735372 2.166982 5.646160 5.501335 3.502031 6.971024 6.851136 2.797675 7.471154 3.054985 3.055728 2.638600 3.762476 0.000000 6.319486 9.534706 3.371668 3.759309 4.630475 4.757434 4.593132 4.218840 2.123449 2.808458 1.096880 5.077995 5.406757 2.163872 6.258887 6.035817 2.783098 7.460824 7.270579 4.521617 7.885754 4.695331 2.477385 2.555258 3.583128 1.761690 0.000000 2.757387 6.597999 2.791040 3.328795 2.062408 2.560068 4.226265 2.176223 4.129465 4.400200 4.733643 1.086214 2.719438 5.045836 2.947937 3.852442 6.061090 4.165115 4.856488 3.327743 4.964077 3.797307 4.843896 5.193365 4.914263 4.421824 5.761266 0.000000 4.163566 6.642389 3.359164 2.573008 2.077667 3.276605 3.978146 2.143031 4.305259 3.967730 4.929191 1.089776 2.757999 5.693954 3.614593 3.315769 6.846787 4.677636 4.447128 2.738276 5.005721 4.141563 5.184829 4.558274 4.486599 4.388426 5.789064 1.769658 0.000000 4.563226 9.223816 2.643272 4.384377 3.577843 2.903962 4.046260 3.851441 2.803355 4.189465 2.155634 4.125412 5.030152 1.093664 5.331655 6.215838 2.163143 6.653853 7.390077 4.172563 7.556925 3.235113 3.177064 4.618266 4.973961 2.515177 3.062039 4.261226 5.165864 0.000000 6.272925 10.649976 3.931818 5.126024 4.492812 3.884817 4.105213 5.031039 3.487086 4.690069 2.144017 5.336466 6.351299 1.095195 6.866495 7.367664 2.157717 8.189763 8.618758 4.589874 8.961667 3.599172 3.854756 4.726404 5.568262 2.419384 2.512443 5.694260 6.262026 1.750323 0.000000 4.914220 4.865175 3.822460 2.334529 4.700927 5.858563 6.308940 2.693131 4.070847 2.970462 5.317931 3.608212 2.138755 6.500350 3.369069 1.081529 7.178199 3.858111 2.135960 5.056476 3.366592 6.652588 4.512695 3.618535 2.602330 5.230095 5.760563 4.248600 3.305838 6.378254 7.318284 0.000000 4.994017 8.884765 3.336667 5.171795 5.592357 5.242373 6.297542 4.734443 2.903883 4.354401 2.876283 5.659486 5.421205 2.187098 5.549358 6.424406 1.093953 6.596596 7.357287 6.194951 7.412343 5.693219 2.323137 4.847331 4.685265 3.887586 3.184159 5.792916 6.648688 2.519200 3.079108 6.682394 0.000000 6.592772 10.323318 4.397160 5.758797 6.198982 5.843300 6.317689 5.697866 3.511172 4.768521 2.813207 6.570796 6.628391 2.179194 7.014305 7.495653 1.095260 8.119795 8.543663 6.455181 8.804548 5.907359 3.127064 4.871937 5.239568 3.780896 2.580426 6.904075 7.502071 3.078612 2.536311 7.527160 1.767526 0.000000 6.061632 10.475018 4.502757 6.328233 6.080258 5.386586 6.318052 5.898688 4.165690 5.645064 3.512780 6.498585 6.806284 2.177339 6.914603 7.909644 1.093972 8.045999 8.926363 6.575333 8.966226 5.551057 3.883442 5.964385 6.179303 4.323559 3.774564 6.574007 7.540680 2.517591 2.477320 8.123164 1.763734 1.768837 0.000000 2.789209 2.861936 5.053231 5.849115 6.583616 6.993593 8.736788 4.748513 6.098434 6.250807 7.432130 5.255504 3.420152 7.710660 2.153530 3.857940 7.852324 1.081358 3.403100 7.734823 2.153841 8.271730 5.983538 7.322729 5.863473 7.738389 8.205070 4.738507 5.500035 7.114369 8.729222 4.939450 6.968848 8.596796 8.351619 0.000000 5.626635 2.879097 5.661811 4.729280 6.825098 7.886158 8.643882 4.685914 6.048772 5.141345 7.468441 5.509406 3.419482 8.502629 3.862670 2.152932 8.922097 3.403936 1.081979 7.370757 2.154405 8.850283 6.169039 5.852700 4.429938 7.545513 7.895141 5.790767 5.150726 8.303916 9.433075 2.465954 8.208689 9.295972 9.810490 4.299019 0.000000 6.214972 8.967537 4.136806 2.873472 2.130136 3.236154 2.153317 3.442198 4.349211 3.907289 4.215901 2.841565 4.722228 5.180646 5.844333 5.121228 6.596026 7.042338 6.444851 1.077586 7.280053 3.157265 5.434309 3.842378 4.817695 3.242039 4.806492 3.804349 2.698053 5.008360 5.340682 4.616961 6.792418 7.001436 7.332485 7.925888 6.966145 0.000000 6.376637 11.045920 4.832096 5.539902 3.135353 2.099367 2.154418 5.232212 5.246357 6.017378 4.330080 4.478312 6.637623 3.914150 7.120488 7.717873 5.304079 8.491741 9.004228 3.142170 9.326650 1.078789 6.073474 6.148955 7.042557 3.669213 5.122551 4.650308 5.176864 3.393726 3.517457 7.675169 5.889777 5.975011 5.418407 9.005483 9.849675 4.170307 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4407839 0.1375540 0.1323513 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= 615 615 615 615 615 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 2168.5237813026 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 -0.0491419584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2169.1127447730 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 -0.0491694641 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.6026553495 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 -0.0493940433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.9130288860 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 -0.0493904446 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.4733796514 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 -0.0492292035 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.7207283471 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 -0.0494047566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.9894331197 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 -0.0493152102 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.8044532285 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 -0.0493114257 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.5678743177 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 -0.0493039718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.1391415263 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 -0.0492966461 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.6349371794 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 -0.0493189458 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2169.8129463381 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 -0.0493008367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.6028493652 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 -0.0493157603 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.4543992486 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 -0.0493097251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.3343004265 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 -0.0493104690 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.3504925375 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 -0.0493113765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 2.37D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.43D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 615 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72937875991 -1816.94722297354 -0.217844213628 -1817.23467559308 -0.287452619538 -1817.24964602836 -0.014970435283 -1817.25993146945 -0.010285441090 -1817.26029659056 -0.000365121110 -1817.26033744246 -0.000040851892 -1817.26034018107 -0.000002738612 -1817.26034044414 -0.000000263074 -1817.26034047137 -0.000000027230 -1817.26034047427 -0.000000002895 -1817.26034047480 -0.000000000533 -1817.26034047478 0.000000000018 -1817.26034047475 0.000000000028 -1817.26034047479 -0.000000000034 -1817.26034047 15 1.812062588555e+03 -8.657729880780e+03 2.837960091152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. -1.13678767e+00 -3.97171672e-02 1.82871879e+00 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 -0.006310711 -0.005202657 -0.014013454 0.015271151 -0.002152207 -0.000915048 -0.005670066 -0.007125697 -0.012849988 -0.001946605 0.012620625 0.008627721 0.011162729 0.003567997 0.005297448 0.000252928 -0.009563853 -0.016291263 -0.013070072 0.004536463 0.005445185 0.011469616 0.009232758 -0.005785119 -0.004995242 -0.009140555 0.010566862 -0.001521634 -0.008630147 0.010278460 -0.003465814 0.002156866 0.002596814 0.006335655 0.004025530 -0.003995216 0.001101335 -0.000045166 0.000734079 -0.002026199 0.000875700 -0.001567614 0.003877826 0.002187206 0.004974012 -0.000795260 0.002541001 0.004543684 0.000529810 -0.003731625 -0.001490997 0.002521356 -0.002538748 -0.003766030 0.001586915 0.002008768 0.004304813 0.007391771 0.007292231 0.012811124 -0.007849103 0.000975440 0.000090108 -0.016693331 -0.002991998 -0.007816292 0.000537191 0.000725381 -0.001270691 -0.000733970 0.000896327 -0.000765172 0.001518624 0.000848265 -0.001451446 0.001737191 0.001400961 -0.000722488 0.000139686 -0.001132535 0.001122499 -0.000189325 -0.001586136 0.000232119 0.000128115 -0.000782369 0.002073702 0.001011781 0.000671809 -0.001220822 -0.001654458 0.000569121 -0.000022230 -0.001971591 -0.000291613 0.000131742 0.002164028 0.000245624 -0.000004326 -0.000672393 -0.000688081 0.002148091 -0.001341365 -0.000706847 -0.001877210 0.000234771 -0.000102254 -0.000403637 0.001130992 0.000102648 0.000524728 0.001133054 -0.000699825 -0.000126772 -0.000329384 -0.000368411 -0.000147377 0.016693331 0.005364999 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26521535173 -1817.26521721355 -0.000001861821 -1817.26521722205 -0.000000008499 -1817.26521723463 -0.000000012579 -1817.26521723526 -0.000000000638 -1817.26521723565 -0.000000000389 -1817.26521723558 0.000000000074 -1817.26521723577 -0.000000000187 -1817.26521724 8 1.811338067472e+03 -8.617033374561e+03 2.818122415965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT146764S Fri Sep 17 13:25:41 2021 -1.10064916e+00 1.91886353e-01 1.99036887e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2652172 4.816E-9 6.11E-6 -11.8989423,3.8086177,8.0903245,10.6573774,-0.3666377,-1.7525672 C01 [X(C15H17Cl2N3O2)] 1.1111857 -0.2160497 1.9820207 -0.000004580 0.000009055 -0.000005538 0.000002240 -0.000004724 0.000001936 -0.000007485 -0.000001361 -0.000007447 0.000001794 -0.000007962 0.000001733 -0.000001215 0.000005086 0.000013981 -0.000002324 0.000017049 0.000001696 0.000005461 0.000008016 0.000002767 0.000005030 0.000000592 0.000011127 -0.000000720 -0.000005291 -0.000007293 0.000001367 -0.000005417 -0.000001833 0.000000450 -0.000005004 -0.000008265 0.000000549 -0.000000009 0.000008330 -0.000003457 -0.000000007 0.000000765 -0.000002088 0.000005466 -0.000005244 0.000005737 0.000005920 0.000005274 0.000001270 -0.000008038 0.000005769 -0.000002176 0.000004649 -0.000013815 0.000001390 -0.000000639 -0.000002045 0.000001342 -0.000006395 0.000003285 0.000003267 -0.000002778 0.000009008 -0.000001087 -0.000003932 0.000002708 0.000005553 -0.000000749 0.000012826 -0.000000995 -0.000003444 -0.000007913 -0.000002365 -0.000010104 -0.000000587 -0.000002491 -0.000009374 -0.000000339 -0.000000503 -0.000000844 -0.000000069 -0.000002674 -0.000004478 -0.000005821 -0.000000703 0.000006750 0.000009407 0.000004299 0.000002394 0.000008079 -0.000000126 0.000007832 -0.000007559 -0.000001218 0.000004774 -0.000007107 0.000001964 -0.000009263 0.000005428 -0.000002475 0.000002897 -0.000013901 -0.000003548 0.000000914 -0.000014953 -0.000002681 0.000007179 -0.000015179 0.000000514 0.000004587 -0.000000802 -0.000000855 -0.000012037 0.000005854 0.000002055 -0.000002507 0.000011630 0.000001484 0.000011195 0.000004107 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-DEPAZ04 PAULAPLA Optimization propiconazole_RS CONF117 water 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_RS CONF117 water 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_RS/water/CONF117/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 1.7666 1.7618 1.4205 1.4573 1.4138 1.4396 1.3624 1.451 1.3442 1.3203 1.3272 1.3633 1.5401 1.5403 1.5292 1.5237 1.0909 1.0886 1.0938 1.5335 1.0941 1.0969 1.0862 1.0898 1.401 1.3981 1.5314 1.0937 1.0952 1.3928 1.3904 1.0815 1.094 1.0953 1.094 1.3886 1.0814 1.3883 1.082 1.0776 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 109.7064 106.4626 121.7999 109.4836 128.4438 102.674 102.6496 105.9831 111.5767 110.9692 107.2101 111.362 109.6406 102.6861 110.3333 107.2033 113.767 111.0444 111.2876 102.9794 107.8214 110.0513 113.595 111.9851 110.084 114.5921 108.2136 107.1259 109.9884 109.5842 107.0369 112.5163 107.8862 108.8837 110.7294 107.9254 108.8323 123.8826 119.0086 117.0928 113.8845 109.1274 108.1402 109.8565 109.3417 106.1936 122.2059 115.7948 121.9952 122.3232 118.6444 119.0317 111.7457 111.033 110.9625 107.6814 107.4375 107.7964 118.6215 120.4936 120.8848 118.4905 120.5946 120.9149 110.3715 122.8038 126.817 118.9039 119.63 121.4656 114.8132 121.7833 123.4009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -13.5894 -129.9639 107.4449 -7.954 113.6451 -125.0197 31.16 150.4469 -89.6204 -35.4927 -155.8614 84.0516 174.9404 0.4639 -94.6777 27.7617 145.7232 78.6692 -158.8915 -40.9299 -0.8921 -179.9478 -174.8967 6.0476 0.1031 179.5372 0.8835 179.892 -0.6167 179.9595 52.1098 -68.7121 172.264 -63.5147 175.6633 56.6395 175.4589 54.637 -64.3869 50.8437 -130.6556 168.6534 -12.8459 -72.8623 105.6383 25.9411 142.2622 -92.2554 -93.2885 23.0326 148.515 140.2364 -103.4425 22.0399 58.3548 -64.7623 -179.8587 173.1322 50.0151 -65.0812 -60.5203 176.3626 61.2663 64.9446 -58.2004 -173.3033 -172.898 63.957 -51.146 -55.4902 -178.6353 66.2618 0.4212 179.6493 -178.106 1.1222 -179.7481 0.565 -1.1463 179.1669 -63.5997 56.6461 176.5125 59.1471 179.3929 -60.7407 175.3156 -64.4386 55.4277 178.9054 -0.9755 -0.3692 179.7499 0.4121 -179.5635 -179.9022 0.1222 179.8357 -0.4214 -0.2839 179.459 -179.8571 0.4018 0.1184 -179.6227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00272 0.00348 0.00391 0.00555 0.00654 0.00870 0.00963 0.01209 0.01445 0.01712 0.01774 0.02080 0.02378 0.02401 0.02504 0.02717 0.02979 0.03424 0.03557 0.03617 0.03711 0.03730 0.03830 0.04002 0.04244 0.04414 0.04494 0.04566 0.05088 0.05178 0.05609 0.05880 0.06368 0.06816 0.07071 0.07305 0.07316 0.08513 0.09202 0.09521 0.10272 0.10442 0.10661 0.11109 0.11302 0.11651 0.11857 0.11941 0.11957 0.12062 0.12337 0.13277 0.14092 0.15018 0.15359 0.15673 0.15962 0.17667 0.18239 0.19344 0.20153 0.20362 0.20839 0.21915 0.22164 0.22736 0.23535 0.23637 0.24512 0.24942 0.25240 0.25437 0.25942 0.27594 0.28571 0.29077 0.30206 0.30970 0.31847 0.32084 0.32515 0.32693 0.32916 0.33088 0.33499 0.33561 0.33888 0.34029 0.34090 0.34488 0.34844 0.35321 0.35887 0.36080 0.36319 0.36504 0.37023 0.37182 0.37635 0.37976 0.40109 0.42376 0.42737 0.44390 0.44989 0.46432 0.49137 0.49906 0.50945 0.55126 Angle between quadratic step and forces= 67.74 degrees. 1 2 0.00023307 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33831 3.32935 2.68427 2.75399 2.67166 2.72054 2.57464 2.74207 2.54014 2.49498 2.50806 2.57622 2.91033 2.91073 2.88975 2.87933 2.06153 2.05714 2.06691 2.89787 2.06763 2.07280 2.05265 2.05938 2.64759 2.64212 2.89399 2.06673 2.06962 2.63198 2.62742 2.04379 2.06727 2.06974 2.06731 2.62404 2.04347 2.62348 2.04464 2.03634 2.03862 1.91474 1.85812 2.12581 1.91085 2.24177 1.79200 1.79157 1.84975 1.94738 1.93678 1.87117 1.94363 1.91359 1.79221 1.92568 1.87105 1.98561 1.93809 1.94233 1.79733 1.88184 1.92076 1.98261 1.95451 1.92133 2.00001 1.88868 1.86970 1.91966 1.91261 1.86815 1.96378 1.88297 1.90038 1.93259 1.88365 1.89948 2.16216 2.07709 2.04366 1.98766 1.90463 1.88740 1.91736 1.90837 1.85343 2.13290 2.02100 2.12922 2.13494 2.07074 2.07749 1.95033 1.93789 1.93666 1.87939 1.87514 1.88140 2.07034 2.10301 2.10984 2.06805 2.10477 2.11036 1.92635 2.14333 2.21337 2.07526 2.08794 2.11998 2.00387 2.12552 2.15375 -0.23718 -2.26830 1.87527 -0.13882 1.98348 -2.18201 0.54384 2.62579 -1.56417 -0.61946 -2.72030 1.46698 3.05329 0.00810 -1.65244 0.48453 2.54335 1.37304 -2.77318 -0.71436 -0.01557 -3.14068 -3.05252 0.10555 0.00180 3.13352 0.01542 3.13971 -0.01076 3.14089 0.90949 -1.19925 3.00657 -1.10854 3.06590 0.98855 3.06234 0.95360 -1.12376 0.88739 -2.28037 2.94356 -0.22420 -1.27169 1.84374 0.45276 2.48294 -1.61016 -1.62819 0.40200 2.59208 2.44759 -1.80541 0.38467 1.01848 -1.13032 -3.13913 3.02173 0.87293 -1.13588 -1.05628 3.07811 1.06930 1.13350 -1.01579 -3.02471 -3.01764 1.11626 -0.89267 -0.96849 -3.11777 1.15649 0.00735 3.13547 -3.10854 0.01959 -3.13720 0.00986 -0.02001 3.12705 -1.11002 0.98866 3.08072 1.03231 3.13100 -1.06013 3.05983 -1.12467 0.96740 3.12249 -0.01703 -0.00644 3.13723 0.00719 -3.13397 -3.13989 0.00213 3.13873 -0.00735 -0.00495 3.13215 -3.13910 0.00701 0.00207 -3.13501 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00006 -0.00001 -0.00000 0.00001 0.00006 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00004 0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00003 -0.00005 0.00016 0.00013 0.00015 -0.00007 -0.00013 -0.00006 0.00017 0.00020 0.00022 -0.00002 -0.00004 -0.00009 -0.00014 -0.00016 -0.00008 -0.00012 -0.00014 0.00000 0.00003 -0.00001 0.00001 0.00007 -0.00000 0.00003 0.00001 -0.00007 0.00001 0.00010 0.00016 0.00015 0.00012 0.00018 0.00017 0.00008 0.00014 0.00013 0.00012 0.00023 0.00013 0.00024 0.00016 0.00027 -0.00020 -0.00022 -0.00024 -0.00017 -0.00019 -0.00021 -0.00017 -0.00019 -0.00021 0.00005 0.00005 0.00007 0.00006 0.00005 0.00007 0.00004 0.00003 0.00005 0.00014 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00010 0.00009 0.00008 0.00013 -0.00003 0.00002 -0.00011 -0.00012 -0.00001 -0.00001 0.00005 0.00004 0.00003 0.00006 0.00004 0.00004 0.00006 0.00005 0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00006 -0.00001 -0.00000 0.00001 0.00006 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00004 0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00003 -0.00005 0.00016 0.00013 0.00015 -0.00007 -0.00013 -0.00006 0.00017 0.00020 0.00022 -0.00002 -0.00004 -0.00009 -0.00014 -0.00016 -0.00008 -0.00012 -0.00014 0.00000 0.00003 -0.00001 0.00001 0.00007 -0.00000 0.00003 0.00001 -0.00007 0.00001 0.00010 0.00016 0.00015 0.00012 0.00018 0.00017 0.00008 0.00014 0.00013 0.00012 0.00023 0.00013 0.00024 0.00016 0.00027 -0.00020 -0.00022 -0.00024 -0.00017 -0.00019 -0.00021 -0.00017 -0.00019 -0.00021 0.00005 0.00005 0.00007 0.00006 0.00005 0.00007 0.00004 0.00003 0.00005 0.00014 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00010 0.00009 0.00008 0.00013 -0.00003 0.00002 -0.00011 -0.00012 -0.00001 -0.00001 0.00005 0.00004 0.00003 0.00006 0.00004 0.00004 0.00006 0.00005 0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 3.33834 3.32936 2.68429 2.75398 2.67164 2.72053 2.57465 2.74207 2.54013 2.49497 2.50806 2.57621 2.91033 2.91073 2.88978 2.87933 2.06154 2.05715 2.06691 2.89786 2.06764 2.07281 2.05264 2.05938 2.64759 2.64212 2.89400 2.06673 2.06962 2.63198 2.62742 2.04379 2.06727 2.06974 2.06731 2.62404 2.04347 2.62347 2.04464 2.03634 2.03862 1.91474 1.85817 2.12579 1.91085 2.24179 1.79200 1.79158 1.84976 1.94732 1.93677 1.87117 1.94364 1.91364 1.79224 1.92565 1.87107 1.98558 1.93808 1.94236 1.79736 1.88182 1.92077 1.98258 1.95453 1.92131 2.00002 1.88866 1.86971 1.91967 1.91261 1.86813 1.96377 1.88293 1.90040 1.93258 1.88370 1.89947 2.16217 2.07710 2.04364 1.98763 1.90464 1.88741 1.91737 1.90837 1.85343 2.13288 2.02100 2.12924 2.13495 2.07075 2.07748 1.95033 1.93787 1.93668 1.87939 1.87514 1.88140 2.07033 2.10302 2.10984 2.06805 2.10476 2.11037 1.92634 2.14333 2.21337 2.07527 2.08793 2.11997 2.00387 2.12552 2.15376 -0.23724 -2.26833 1.87522 -0.13866 1.98362 -2.18185 0.54378 2.62566 -1.56423 -0.61930 -2.72010 1.46719 3.05326 0.00806 -1.65253 0.48439 2.54319 1.37296 -2.77330 -0.71451 -0.01557 -3.14065 -3.05254 0.10556 0.00187 3.13351 0.01546 3.13972 -0.01083 3.14089 0.90959 -1.19909 3.00673 -1.10842 3.06608 0.98872 3.06242 0.95374 -1.12363 0.88751 -2.28014 2.94369 -0.22397 -1.27153 1.84401 0.45256 2.48273 -1.61040 -1.62836 0.40181 2.59186 2.44742 -1.80560 0.38446 1.01853 -1.13027 -3.13906 3.02178 0.87298 -1.13581 -1.05624 3.07814 1.06935 1.13363 -1.01566 -3.02459 -3.01752 1.11638 -0.89256 -0.96838 -3.11767 1.15658 0.00743 3.13560 -3.10856 0.01960 -3.13731 0.00975 -0.02001 3.12704 -1.10997 0.98870 3.08076 1.03237 3.13104 -1.06009 3.05990 -1.12462 0.96744 3.12252 -0.01700 -0.00645 3.13721 0.00718 -3.13395 -3.13989 0.00216 3.13872 -0.00736 -0.00495 3.13215 -3.13908 0.00703 0.00205 -3.13502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001030 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.125108e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7666 1.7618 1.4205 1.4573 1.4138 1.4396 1.3624 1.451 1.3442 1.3203 1.3272 1.3633 1.5401 1.5403 1.5292 1.5237 1.0909 1.0886 1.0938 1.5335 1.0941 1.0969 1.0862 1.0898 1.401 1.3981 1.5314 1.0937 1.0952 1.3928 1.3904 1.0815 1.094 1.0953 1.094 1.3886 1.0814 1.3883 1.082 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.7064 106.4626 121.7999 109.4836 128.4438 102.674 102.6496 105.9831 111.5767 110.9692 107.2101 111.362 109.6406 102.6861 110.3333 107.2033 113.767 111.0444 111.2876 102.9794 107.8214 110.0513 113.595 111.9851 110.084 114.5921 108.2136 107.1259 109.9884 109.5842 107.0369 112.5163 107.8862 108.8837 110.7294 107.9254 108.8323 123.8826 119.0086 117.0928 113.8845 109.1274 108.1402 109.8565 109.3417 106.1936 122.2059 115.7948 121.9952 122.3232 118.6444 119.0317 111.7457 111.033 110.9625 107.6814 107.4375 107.7964 118.6215 120.4936 120.8848 118.4905 120.5946 120.9149 110.3715 122.8038 126.817 118.9039 119.63 121.4656 114.8132 121.7833 123.4009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -13.5894 -129.9639 107.4449 -7.954 113.6451 -125.0197 31.16 150.4469 -89.6204 -35.4927 -155.8614 84.0516 174.9404 0.4639 -94.6777 27.7617 145.7232 78.6692 -158.8915 -40.9299 -0.8921 -179.9478 -174.8967 6.0476 0.1031 179.5372 0.8835 179.892 -0.6167 179.9595 52.1098 -68.7121 172.264 -63.5147 175.6633 56.6395 175.4589 54.637 -64.3869 50.8437 -130.6556 168.6534 -12.8459 -72.8623 105.6383 25.9411 142.2622 -92.2554 -93.2885 23.0326 148.515 140.2364 -103.4425 22.0399 58.3548 -64.7623 -179.8587 173.1322 50.0151 -65.0812 -60.5203 176.3626 61.2663 64.9446 -58.2004 -173.3033 -172.898 63.957 -51.146 -55.4902 -178.6353 66.2618 0.4212 179.6493 -178.106 1.1222 -179.7481 0.565 -1.1463 179.1669 -63.5997 56.6461 176.5125 59.1471 179.3929 -60.7407 175.3156 -64.4386 55.4277 178.9054 -0.9755 -0.3692 179.7499 0.4121 -179.5635 -179.9022 0.1222 179.8357 -0.4214 -0.2839 179.459 -179.8571 0.4018 0.1184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.3504925375 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 -0.0493113765 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.384724 0.000000 3.051861 6.769051 0.000000 4.596215 6.710688 2.263274 0.000000 4.437911 8.215227 2.867281 2.885556 0.000000 4.485866 8.979127 3.198665 3.964769 1.362442 0.000000 6.470897 10.301841 4.416597 4.194042 2.193251 2.261060 0.000000 3.208551 6.101520 1.420453 1.413784 2.487755 3.353243 4.344619 0.000000 4.381863 7.477810 1.457349 2.323774 3.672871 4.041042 4.647021 2.353217 0.000000 5.040967 7.071545 2.332621 1.439648 3.897712 4.699996 4.872547 2.285819 1.529190 0.000000 5.370685 8.960960 2.447170 3.197049 3.673414 3.733850 3.914424 3.382626 1.523678 2.556967 0.000000 3.453044 6.782372 2.449187 2.378883 1.451039 2.458718 3.604397 1.540082 3.549543 3.576416 4.123753 0.000000 2.778818 4.562243 2.440522 2.440847 3.822080 4.646193 5.821897 1.540291 3.346791 3.100884 4.663897 2.517741 0.000000 5.341916 9.620204 2.988617 4.438663 4.146411 3.678752 4.300689 4.214675 2.572527 3.936479 1.533485 4.723699 5.424801 0.000000 1.766557 4.012151 3.028369 3.759557 4.556606 5.092961 6.670014 2.596453 4.146537 4.272375 5.444077 3.243837 1.401042 5.884931 0.000000 4.047102 4.015297 3.578023 2.749600 4.750642 5.772945 6.603839 2.532984 4.107879 3.353327 5.473821 3.469966 1.398148 6.464696 2.387886 0.000000 5.679582 9.784215 3.718379 5.391488 5.507945 5.034406 5.831580 5.093806 3.163554 4.606156 2.568775 5.851075 6.023008 1.531436 6.285346 7.035884 0.000000 2.683630 2.719758 4.355892 4.873316 5.878195 6.448219 8.012530 3.877815 5.338147 5.316884 6.720013 4.503184 2.443480 7.177336 1.392783 2.776596 7.433132 0.000000 4.544883 2.729437 4.759272 4.132125 6.031028 7.004250 7.955317 3.834569 5.306764 4.599121 6.743147 4.670551 2.442698 7.665301 2.780700 1.390369 8.085435 2.422397 0.000000 5.717812 9.108216 3.708981 3.089160 1.344182 2.210144 1.327207 3.289129 4.076102 4.029317 3.774897 2.517483 4.697915 4.473717 5.650658 5.374657 5.942873 6.941867 6.714636 0.000000 3.985250 1.761817 5.051089 4.999484 6.490270 7.273135 8.560445 4.339764 5.808481 5.429101 7.265083 5.073378 2.800461 7.955267 2.391830 2.387874 8.240596 1.388582 1.388284 7.381509 0.000000 5.768500 10.161385 4.085222 4.552194 2.094933 1.320288 1.363275 4.292882 4.562376 5.164854 3.835371 3.490772 5.718806 3.762250 6.311321 6.734483 5.240095 7.680986 8.035926 2.100583 8.430718 0.000000 4.474392 7.357222 2.062620 3.199585 4.665959 4.913320 5.679084 3.094622 1.090917 2.174078 2.172239 4.411431 3.704951 2.850510 4.272690 4.418711 2.870001 5.313291 5.432290 5.154563 5.799179 5.485299 0.000000 6.083556 7.997981 3.237436 2.053509 4.313343 5.125434 4.815821 3.193863 2.203653 1.088594 2.651507 4.265666 4.114589 4.171180 5.338893 4.214538 4.904738 6.369243 5.446017 4.101943 6.392305 5.330362 2.838644 0.000000 5.126973 6.370929 2.874951 2.085346 4.777681 5.606930 5.930889 2.740950 2.187933 1.093764 3.449891 4.190839 2.994792 4.725416 4.099155 2.935233 5.131367 4.913920 3.979642 5.013755 4.842135 6.185555 2.362561 1.788602 0.000000 5.624587 9.211349 2.713516 2.927375 2.968105 3.156522 2.895340 3.276940 2.135626 2.707319 1.094144 3.686839 4.735372 2.166982 5.646160 5.501335 3.502031 6.971024 6.851136 2.797675 7.471154 3.054985 3.055728 2.638600 3.762476 0.000000 6.319486 9.534706 3.371668 3.759309 4.630475 4.757434 4.593132 4.218840 2.123449 2.808458 1.096880 5.077995 5.406757 2.163872 6.258887 6.035817 2.783098 7.460824 7.270579 4.521617 7.885754 4.695331 2.477385 2.555258 3.583128 1.761690 0.000000 2.757387 6.597999 2.791040 3.328795 2.062408 2.560068 4.226265 2.176223 4.129465 4.400200 4.733643 1.086214 2.719438 5.045836 2.947937 3.852442 6.061090 4.165115 4.856488 3.327743 4.964077 3.797307 4.843896 5.193365 4.914263 4.421824 5.761266 0.000000 4.163566 6.642389 3.359164 2.573008 2.077667 3.276605 3.978146 2.143031 4.305259 3.967730 4.929191 1.089776 2.757999 5.693954 3.614593 3.315769 6.846787 4.677636 4.447128 2.738276 5.005721 4.141563 5.184829 4.558274 4.486599 4.388426 5.789064 1.769658 0.000000 4.563226 9.223816 2.643272 4.384377 3.577843 2.903962 4.046260 3.851441 2.803355 4.189465 2.155634 4.125412 5.030152 1.093664 5.331655 6.215838 2.163143 6.653853 7.390077 4.172563 7.556925 3.235113 3.177064 4.618266 4.973961 2.515177 3.062039 4.261226 5.165864 0.000000 6.272925 10.649976 3.931818 5.126024 4.492812 3.884817 4.105213 5.031039 3.487086 4.690069 2.144017 5.336466 6.351299 1.095195 6.866495 7.367664 2.157717 8.189763 8.618758 4.589874 8.961667 3.599172 3.854756 4.726404 5.568262 2.419384 2.512443 5.694260 6.262026 1.750323 0.000000 4.914220 4.865175 3.822460 2.334529 4.700927 5.858563 6.308940 2.693131 4.070847 2.970462 5.317931 3.608212 2.138755 6.500350 3.369069 1.081529 7.178199 3.858111 2.135960 5.056476 3.366592 6.652588 4.512695 3.618535 2.602330 5.230095 5.760563 4.248600 3.305838 6.378254 7.318284 0.000000 4.994017 8.884765 3.336667 5.171795 5.592357 5.242373 6.297542 4.734443 2.903883 4.354401 2.876283 5.659486 5.421205 2.187098 5.549358 6.424406 1.093953 6.596596 7.357287 6.194951 7.412343 5.693219 2.323137 4.847331 4.685265 3.887586 3.184159 5.792916 6.648688 2.519200 3.079108 6.682394 0.000000 6.592772 10.323318 4.397160 5.758797 6.198982 5.843300 6.317689 5.697866 3.511172 4.768521 2.813207 6.570796 6.628391 2.179194 7.014305 7.495653 1.095260 8.119795 8.543663 6.455181 8.804548 5.907359 3.127064 4.871937 5.239568 3.780896 2.580426 6.904075 7.502071 3.078612 2.536311 7.527160 1.767526 0.000000 6.061632 10.475018 4.502757 6.328233 6.080258 5.386586 6.318052 5.898688 4.165690 5.645064 3.512780 6.498585 6.806284 2.177339 6.914603 7.909644 1.093972 8.045999 8.926363 6.575333 8.966226 5.551057 3.883442 5.964385 6.179303 4.323559 3.774564 6.574007 7.540680 2.517591 2.477320 8.123164 1.763734 1.768837 0.000000 2.789209 2.861936 5.053231 5.849115 6.583616 6.993593 8.736788 4.748513 6.098434 6.250807 7.432130 5.255504 3.420152 7.710660 2.153530 3.857940 7.852324 1.081358 3.403100 7.734823 2.153841 8.271730 5.983538 7.322729 5.863473 7.738389 8.205070 4.738507 5.500035 7.114369 8.729222 4.939450 6.968848 8.596796 8.351619 0.000000 5.626635 2.879097 5.661811 4.729280 6.825098 7.886158 8.643882 4.685914 6.048772 5.141345 7.468441 5.509406 3.419482 8.502629 3.862670 2.152932 8.922097 3.403936 1.081979 7.370757 2.154405 8.850283 6.169039 5.852700 4.429938 7.545513 7.895141 5.790767 5.150726 8.303916 9.433075 2.465954 8.208689 9.295972 9.810490 4.299019 0.000000 6.214972 8.967537 4.136806 2.873472 2.130136 3.236154 2.153317 3.442198 4.349211 3.907289 4.215901 2.841565 4.722228 5.180646 5.844333 5.121228 6.596026 7.042338 6.444851 1.077586 7.280053 3.157265 5.434309 3.842378 4.817695 3.242039 4.806492 3.804349 2.698053 5.008360 5.340682 4.616961 6.792418 7.001436 7.332485 7.925888 6.966145 0.000000 6.376637 11.045920 4.832096 5.539902 3.135353 2.099367 2.154418 5.232212 5.246357 6.017378 4.330080 4.478312 6.637623 3.914150 7.120488 7.717873 5.304079 8.491741 9.004228 3.142170 9.326650 1.078789 6.073474 6.148955 7.042557 3.669213 5.122551 4.650308 5.176864 3.393726 3.517457 7.675169 5.889777 5.975011 5.418407 9.005483 9.849675 4.170307 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4407839 0.1375540 0.1323513 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= 2.37D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.43D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 615 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26521723561 -1817.26521724 1 1.811338067725e+03 -8.617033369386e+03 2.818122410537e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.56D+02 6.22D+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= 4.26D+01 8.28D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.02D-01 4.67D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.87D-03 3.03D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.46D-06 2.84D-04. 106 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.51D-08 1.32D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.19D-11 4.03D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.39D-14 9.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 741 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.133 -2.594 245.758 -10.789 -32.290 315.182 389.494 -3.674 256.422 -9.311 -41.253 343.236 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101909.400S Fri Sep 17 14:36:35 2021 -1.10064924e+00 1.91885982e-01 1.99036971e+00 3.82132603e+02 -2.59446538e+00 2.45757543e+02 -1.07890537e+01 -3.22902438e+01 3.15181955e+02 -12.6892 -4.1516 0.0012 0.0027 0.0028 6.5815 28.9526 35.9305 40.3811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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-0.000002474 0.000002896 -0.000013901 -0.000003547 0.000000914 -0.000014955 -0.000002681 0.000007179 -0.000015179 0.000000514 0.000004583 -0.000000809 -0.000000864 -0.000012039 0.000005846 0.000002062 -0.000002509 0.000011630 0.000001486 0.000011192 0.000004101 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 17-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 scrf=(smd,Solvent=Water) 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_RS/water/CONF11 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF117 water 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 2170.3504925375 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 -0.0493113765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384724 0.000000 3.051861 6.769051 0.000000 4.596215 6.710688 2.263274 0.000000 4.437911 8.215227 2.867281 2.885556 0.000000 4.485866 8.979127 3.198665 3.964769 1.362442 0.000000 6.470897 10.301841 4.416597 4.194042 2.193251 2.261060 0.000000 3.208551 6.101520 1.420453 1.413784 2.487755 3.353243 4.344619 0.000000 4.381863 7.477810 1.457349 2.323774 3.672871 4.041042 4.647021 2.353217 0.000000 5.040967 7.071545 2.332621 1.439648 3.897712 4.699996 4.872547 2.285819 1.529190 0.000000 5.370685 8.960960 2.447170 3.197049 3.673414 3.733850 3.914424 3.382626 1.523678 2.556967 0.000000 3.453044 6.782372 2.449187 2.378883 1.451039 2.458718 3.604397 1.540082 3.549543 3.576416 4.123753 0.000000 2.778818 4.562243 2.440522 2.440847 3.822080 4.646193 5.821897 1.540291 3.346791 3.100884 4.663897 2.517741 0.000000 5.341916 9.620204 2.988617 4.438663 4.146411 3.678752 4.300689 4.214675 2.572527 3.936479 1.533485 4.723699 5.424801 0.000000 1.766557 4.012151 3.028369 3.759557 4.556606 5.092961 6.670014 2.596453 4.146537 4.272375 5.444077 3.243837 1.401042 5.884931 0.000000 4.047102 4.015297 3.578023 2.749600 4.750642 5.772945 6.603839 2.532984 4.107879 3.353327 5.473821 3.469966 1.398148 6.464696 2.387886 0.000000 5.679582 9.784215 3.718379 5.391488 5.507945 5.034406 5.831580 5.093806 3.163554 4.606156 2.568775 5.851075 6.023008 1.531436 6.285346 7.035884 0.000000 2.683630 2.719758 4.355892 4.873316 5.878195 6.448219 8.012530 3.877815 5.338147 5.316884 6.720013 4.503184 2.443480 7.177336 1.392783 2.776596 7.433132 0.000000 4.544883 2.729437 4.759272 4.132125 6.031028 7.004250 7.955317 3.834569 5.306764 4.599121 6.743147 4.670551 2.442698 7.665301 2.780700 1.390369 8.085435 2.422397 0.000000 5.717812 9.108216 3.708981 3.089160 1.344182 2.210144 1.327207 3.289129 4.076102 4.029317 3.774897 2.517483 4.697915 4.473717 5.650658 5.374657 5.942873 6.941867 6.714636 0.000000 3.985250 1.761817 5.051089 4.999484 6.490270 7.273135 8.560445 4.339764 5.808481 5.429101 7.265083 5.073378 2.800461 7.955267 2.391830 2.387874 8.240596 1.388582 1.388284 7.381509 0.000000 5.768500 10.161385 4.085222 4.552194 2.094933 1.320288 1.363275 4.292882 4.562376 5.164854 3.835371 3.490772 5.718806 3.762250 6.311321 6.734483 5.240095 7.680986 8.035926 2.100583 8.430718 0.000000 4.474392 7.357222 2.062620 3.199585 4.665959 4.913320 5.679084 3.094622 1.090917 2.174078 2.172239 4.411431 3.704951 2.850510 4.272690 4.418711 2.870001 5.313291 5.432290 5.154563 5.799179 5.485299 0.000000 6.083556 7.997981 3.237436 2.053509 4.313343 5.125434 4.815821 3.193863 2.203653 1.088594 2.651507 4.265666 4.114589 4.171180 5.338893 4.214538 4.904738 6.369243 5.446017 4.101943 6.392305 5.330362 2.838644 0.000000 5.126973 6.370929 2.874951 2.085346 4.777681 5.606930 5.930889 2.740950 2.187933 1.093764 3.449891 4.190839 2.994792 4.725416 4.099155 2.935233 5.131367 4.913920 3.979642 5.013755 4.842135 6.185555 2.362561 1.788602 0.000000 5.624587 9.211349 2.713516 2.927375 2.968105 3.156522 2.895340 3.276940 2.135626 2.707319 1.094144 3.686839 4.735372 2.166982 5.646160 5.501335 3.502031 6.971024 6.851136 2.797675 7.471154 3.054985 3.055728 2.638600 3.762476 0.000000 6.319486 9.534706 3.371668 3.759309 4.630475 4.757434 4.593132 4.218840 2.123449 2.808458 1.096880 5.077995 5.406757 2.163872 6.258887 6.035817 2.783098 7.460824 7.270579 4.521617 7.885754 4.695331 2.477385 2.555258 3.583128 1.761690 0.000000 2.757387 6.597999 2.791040 3.328795 2.062408 2.560068 4.226265 2.176223 4.129465 4.400200 4.733643 1.086214 2.719438 5.045836 2.947937 3.852442 6.061090 4.165115 4.856488 3.327743 4.964077 3.797307 4.843896 5.193365 4.914263 4.421824 5.761266 0.000000 4.163566 6.642389 3.359164 2.573008 2.077667 3.276605 3.978146 2.143031 4.305259 3.967730 4.929191 1.089776 2.757999 5.693954 3.614593 3.315769 6.846787 4.677636 4.447128 2.738276 5.005721 4.141563 5.184829 4.558274 4.486599 4.388426 5.789064 1.769658 0.000000 4.563226 9.223816 2.643272 4.384377 3.577843 2.903962 4.046260 3.851441 2.803355 4.189465 2.155634 4.125412 5.030152 1.093664 5.331655 6.215838 2.163143 6.653853 7.390077 4.172563 7.556925 3.235113 3.177064 4.618266 4.973961 2.515177 3.062039 4.261226 5.165864 0.000000 6.272925 10.649976 3.931818 5.126024 4.492812 3.884817 4.105213 5.031039 3.487086 4.690069 2.144017 5.336466 6.351299 1.095195 6.866495 7.367664 2.157717 8.189763 8.618758 4.589874 8.961667 3.599172 3.854756 4.726404 5.568262 2.419384 2.512443 5.694260 6.262026 1.750323 0.000000 4.914220 4.865175 3.822460 2.334529 4.700927 5.858563 6.308940 2.693131 4.070847 2.970462 5.317931 3.608212 2.138755 6.500350 3.369069 1.081529 7.178199 3.858111 2.135960 5.056476 3.366592 6.652588 4.512695 3.618535 2.602330 5.230095 5.760563 4.248600 3.305838 6.378254 7.318284 0.000000 4.994017 8.884765 3.336667 5.171795 5.592357 5.242373 6.297542 4.734443 2.903883 4.354401 2.876283 5.659486 5.421205 2.187098 5.549358 6.424406 1.093953 6.596596 7.357287 6.194951 7.412343 5.693219 2.323137 4.847331 4.685265 3.887586 3.184159 5.792916 6.648688 2.519200 3.079108 6.682394 0.000000 6.592772 10.323318 4.397160 5.758797 6.198982 5.843300 6.317689 5.697866 3.511172 4.768521 2.813207 6.570796 6.628391 2.179194 7.014305 7.495653 1.095260 8.119795 8.543663 6.455181 8.804548 5.907359 3.127064 4.871937 5.239568 3.780896 2.580426 6.904075 7.502071 3.078612 2.536311 7.527160 1.767526 0.000000 6.061632 10.475018 4.502757 6.328233 6.080258 5.386586 6.318052 5.898688 4.165690 5.645064 3.512780 6.498585 6.806284 2.177339 6.914603 7.909644 1.093972 8.045999 8.926363 6.575333 8.966226 5.551057 3.883442 5.964385 6.179303 4.323559 3.774564 6.574007 7.540680 2.517591 2.477320 8.123164 1.763734 1.768837 0.000000 2.789209 2.861936 5.053231 5.849115 6.583616 6.993593 8.736788 4.748513 6.098434 6.250807 7.432130 5.255504 3.420152 7.710660 2.153530 3.857940 7.852324 1.081358 3.403100 7.734823 2.153841 8.271730 5.983538 7.322729 5.863473 7.738389 8.205070 4.738507 5.500035 7.114369 8.729222 4.939450 6.968848 8.596796 8.351619 0.000000 5.626635 2.879097 5.661811 4.729280 6.825098 7.886158 8.643882 4.685914 6.048772 5.141345 7.468441 5.509406 3.419482 8.502629 3.862670 2.152932 8.922097 3.403936 1.081979 7.370757 2.154405 8.850283 6.169039 5.852700 4.429938 7.545513 7.895141 5.790767 5.150726 8.303916 9.433075 2.465954 8.208689 9.295972 9.810490 4.299019 0.000000 6.214972 8.967537 4.136806 2.873472 2.130136 3.236154 2.153317 3.442198 4.349211 3.907289 4.215901 2.841565 4.722228 5.180646 5.844333 5.121228 6.596026 7.042338 6.444851 1.077586 7.280053 3.157265 5.434309 3.842378 4.817695 3.242039 4.806492 3.804349 2.698053 5.008360 5.340682 4.616961 6.792418 7.001436 7.332485 7.925888 6.966145 0.000000 6.376637 11.045920 4.832096 5.539902 3.135353 2.099367 2.154418 5.232212 5.246357 6.017378 4.330080 4.478312 6.637623 3.914150 7.120488 7.717873 5.304079 8.491741 9.004228 3.142170 9.326650 1.078789 6.073474 6.148955 7.042557 3.669213 5.122551 4.650308 5.176864 3.393726 3.517457 7.675169 5.889777 5.975011 5.418407 9.005483 9.849675 4.170307 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4407839 0.1375540 0.1323513 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= 2.37D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.43D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 615 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26521723547 -1817.26521724 1 1.811338068057e+03 -8.617033373834e+03 2.818122414653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1014.700S Fri Sep 17 14:37:22 2021 GINC-DEPAZ04 PAULAPLA 17-Sep-2021 0 Wavefunction propiconazole_RS CONF117 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2652172 RMSD=5.272e-09 Dipole=1.111186,-0.21605,1.9820201 Quadrupole=-11.8989529,3.8086227,8.0903302,10.6573821,-0.3666378,-1.7525688 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9677296852 -0.7388893513 -2.3358311906 0 5.7855015652 -0.4161991414 0.0474846945 0 -0.9778898094 -0.6910312801 0.0149409361 0 -0.6080780127 0.7574313232 1.7142360073 0 -2.0753848348 1.9099124945 -0.4869523285 0 -2.8728462228 1.4126559575 -1.4733801785 0 -4.1207896054 2.409937019 0.1267630388 0 -0.2424402838 0.4682273034 0.3795246538 0 -1.5481026928 -1.3062239279 1.2066881757 0 -0.9038784843 -0.5054128185 2.3389868596 0 -3.0685203019 -1.211608229 1.1755041076 0 -0.6419587026 1.6847755912 -0.4761910509 0 1.2728139035 0.2219203731 0.2536861102 0 -3.7239286051 -1.8689507568 -0.0451171312 0 1.8860984265 -0.3051525324 -0.8904267707 0 2.1066444028 0.5657251122 1.3220219558 0 -3.535361869 -3.3874474215 -0.1076116916 0 3.262464807 -0.5052060851 -0.9641698166 0 3.4836877557 0.3782267681 1.2805163094 0 -2.8378131386 2.487214719 0.4576384542 0 4.0440959529 -0.1621908744 0.1310713919 0 -4.0835179726 1.7365072298 -1.0579827992 0 -1.2162059704 -2.3452890379 1.2236751774 0 -1.5751623471 -0.314657997 3.1744666677 0 0.0183861455 -0.9717871369 2.6970958511 0 -3.346479848 -0.1545348959 1.2253630236 0 -3.4404934609 -1.6853009936 2.0922360996 0 -0.3169247911 1.5549470634 -1.504470801 0 -0.1500063088 2.5636527531 -0.0600539215 0 -3.3298637218 -1.4079158092 -0.9552052359 0 -4.7940448978 -1.6368903767 -0.0238748784 0 1.6609930933 0.9876056948 2.2125931139 0 -2.4814490582 -3.6609692003 -0.2133741859 0 -3.9143238811 -3.8683265225 0.8005386715 0 -4.0718434922 -3.8136805569 -0.9604229367 0 3.7099146712 -0.9174910081 -1.8581186949 0 4.1019246251 0.6479372633 2.1265180094 0 -2.4247888098 2.9516907758 1.3379023975 0 -4.9651135065 1.4887010319 -1.6282177523 Gaussian 16 17-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 scrf=(smd,Solvent=Water) 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_RS/water/CONF11 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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_RS CONF117 water 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 2170.3504925375 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 -0.0493113765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384724 0.000000 3.051861 6.769051 0.000000 4.596215 6.710688 2.263274 0.000000 4.437911 8.215227 2.867281 2.885556 0.000000 4.485866 8.979127 3.198665 3.964769 1.362442 0.000000 6.470897 10.301841 4.416597 4.194042 2.193251 2.261060 0.000000 3.208551 6.101520 1.420453 1.413784 2.487755 3.353243 4.344619 0.000000 4.381863 7.477810 1.457349 2.323774 3.672871 4.041042 4.647021 2.353217 0.000000 5.040967 7.071545 2.332621 1.439648 3.897712 4.699996 4.872547 2.285819 1.529190 0.000000 5.370685 8.960960 2.447170 3.197049 3.673414 3.733850 3.914424 3.382626 1.523678 2.556967 0.000000 3.453044 6.782372 2.449187 2.378883 1.451039 2.458718 3.604397 1.540082 3.549543 3.576416 4.123753 0.000000 2.778818 4.562243 2.440522 2.440847 3.822080 4.646193 5.821897 1.540291 3.346791 3.100884 4.663897 2.517741 0.000000 5.341916 9.620204 2.988617 4.438663 4.146411 3.678752 4.300689 4.214675 2.572527 3.936479 1.533485 4.723699 5.424801 0.000000 1.766557 4.012151 3.028369 3.759557 4.556606 5.092961 6.670014 2.596453 4.146537 4.272375 5.444077 3.243837 1.401042 5.884931 0.000000 4.047102 4.015297 3.578023 2.749600 4.750642 5.772945 6.603839 2.532984 4.107879 3.353327 5.473821 3.469966 1.398148 6.464696 2.387886 0.000000 5.679582 9.784215 3.718379 5.391488 5.507945 5.034406 5.831580 5.093806 3.163554 4.606156 2.568775 5.851075 6.023008 1.531436 6.285346 7.035884 0.000000 2.683630 2.719758 4.355892 4.873316 5.878195 6.448219 8.012530 3.877815 5.338147 5.316884 6.720013 4.503184 2.443480 7.177336 1.392783 2.776596 7.433132 0.000000 4.544883 2.729437 4.759272 4.132125 6.031028 7.004250 7.955317 3.834569 5.306764 4.599121 6.743147 4.670551 2.442698 7.665301 2.780700 1.390369 8.085435 2.422397 0.000000 5.717812 9.108216 3.708981 3.089160 1.344182 2.210144 1.327207 3.289129 4.076102 4.029317 3.774897 2.517483 4.697915 4.473717 5.650658 5.374657 5.942873 6.941867 6.714636 0.000000 3.985250 1.761817 5.051089 4.999484 6.490270 7.273135 8.560445 4.339764 5.808481 5.429101 7.265083 5.073378 2.800461 7.955267 2.391830 2.387874 8.240596 1.388582 1.388284 7.381509 0.000000 5.768500 10.161385 4.085222 4.552194 2.094933 1.320288 1.363275 4.292882 4.562376 5.164854 3.835371 3.490772 5.718806 3.762250 6.311321 6.734483 5.240095 7.680986 8.035926 2.100583 8.430718 0.000000 4.474392 7.357222 2.062620 3.199585 4.665959 4.913320 5.679084 3.094622 1.090917 2.174078 2.172239 4.411431 3.704951 2.850510 4.272690 4.418711 2.870001 5.313291 5.432290 5.154563 5.799179 5.485299 0.000000 6.083556 7.997981 3.237436 2.053509 4.313343 5.125434 4.815821 3.193863 2.203653 1.088594 2.651507 4.265666 4.114589 4.171180 5.338893 4.214538 4.904738 6.369243 5.446017 4.101943 6.392305 5.330362 2.838644 0.000000 5.126973 6.370929 2.874951 2.085346 4.777681 5.606930 5.930889 2.740950 2.187933 1.093764 3.449891 4.190839 2.994792 4.725416 4.099155 2.935233 5.131367 4.913920 3.979642 5.013755 4.842135 6.185555 2.362561 1.788602 0.000000 5.624587 9.211349 2.713516 2.927375 2.968105 3.156522 2.895340 3.276940 2.135626 2.707319 1.094144 3.686839 4.735372 2.166982 5.646160 5.501335 3.502031 6.971024 6.851136 2.797675 7.471154 3.054985 3.055728 2.638600 3.762476 0.000000 6.319486 9.534706 3.371668 3.759309 4.630475 4.757434 4.593132 4.218840 2.123449 2.808458 1.096880 5.077995 5.406757 2.163872 6.258887 6.035817 2.783098 7.460824 7.270579 4.521617 7.885754 4.695331 2.477385 2.555258 3.583128 1.761690 0.000000 2.757387 6.597999 2.791040 3.328795 2.062408 2.560068 4.226265 2.176223 4.129465 4.400200 4.733643 1.086214 2.719438 5.045836 2.947937 3.852442 6.061090 4.165115 4.856488 3.327743 4.964077 3.797307 4.843896 5.193365 4.914263 4.421824 5.761266 0.000000 4.163566 6.642389 3.359164 2.573008 2.077667 3.276605 3.978146 2.143031 4.305259 3.967730 4.929191 1.089776 2.757999 5.693954 3.614593 3.315769 6.846787 4.677636 4.447128 2.738276 5.005721 4.141563 5.184829 4.558274 4.486599 4.388426 5.789064 1.769658 0.000000 4.563226 9.223816 2.643272 4.384377 3.577843 2.903962 4.046260 3.851441 2.803355 4.189465 2.155634 4.125412 5.030152 1.093664 5.331655 6.215838 2.163143 6.653853 7.390077 4.172563 7.556925 3.235113 3.177064 4.618266 4.973961 2.515177 3.062039 4.261226 5.165864 0.000000 6.272925 10.649976 3.931818 5.126024 4.492812 3.884817 4.105213 5.031039 3.487086 4.690069 2.144017 5.336466 6.351299 1.095195 6.866495 7.367664 2.157717 8.189763 8.618758 4.589874 8.961667 3.599172 3.854756 4.726404 5.568262 2.419384 2.512443 5.694260 6.262026 1.750323 0.000000 4.914220 4.865175 3.822460 2.334529 4.700927 5.858563 6.308940 2.693131 4.070847 2.970462 5.317931 3.608212 2.138755 6.500350 3.369069 1.081529 7.178199 3.858111 2.135960 5.056476 3.366592 6.652588 4.512695 3.618535 2.602330 5.230095 5.760563 4.248600 3.305838 6.378254 7.318284 0.000000 4.994017 8.884765 3.336667 5.171795 5.592357 5.242373 6.297542 4.734443 2.903883 4.354401 2.876283 5.659486 5.421205 2.187098 5.549358 6.424406 1.093953 6.596596 7.357287 6.194951 7.412343 5.693219 2.323137 4.847331 4.685265 3.887586 3.184159 5.792916 6.648688 2.519200 3.079108 6.682394 0.000000 6.592772 10.323318 4.397160 5.758797 6.198982 5.843300 6.317689 5.697866 3.511172 4.768521 2.813207 6.570796 6.628391 2.179194 7.014305 7.495653 1.095260 8.119795 8.543663 6.455181 8.804548 5.907359 3.127064 4.871937 5.239568 3.780896 2.580426 6.904075 7.502071 3.078612 2.536311 7.527160 1.767526 0.000000 6.061632 10.475018 4.502757 6.328233 6.080258 5.386586 6.318052 5.898688 4.165690 5.645064 3.512780 6.498585 6.806284 2.177339 6.914603 7.909644 1.093972 8.045999 8.926363 6.575333 8.966226 5.551057 3.883442 5.964385 6.179303 4.323559 3.774564 6.574007 7.540680 2.517591 2.477320 8.123164 1.763734 1.768837 0.000000 2.789209 2.861936 5.053231 5.849115 6.583616 6.993593 8.736788 4.748513 6.098434 6.250807 7.432130 5.255504 3.420152 7.710660 2.153530 3.857940 7.852324 1.081358 3.403100 7.734823 2.153841 8.271730 5.983538 7.322729 5.863473 7.738389 8.205070 4.738507 5.500035 7.114369 8.729222 4.939450 6.968848 8.596796 8.351619 0.000000 5.626635 2.879097 5.661811 4.729280 6.825098 7.886158 8.643882 4.685914 6.048772 5.141345 7.468441 5.509406 3.419482 8.502629 3.862670 2.152932 8.922097 3.403936 1.081979 7.370757 2.154405 8.850283 6.169039 5.852700 4.429938 7.545513 7.895141 5.790767 5.150726 8.303916 9.433075 2.465954 8.208689 9.295972 9.810490 4.299019 0.000000 6.214972 8.967537 4.136806 2.873472 2.130136 3.236154 2.153317 3.442198 4.349211 3.907289 4.215901 2.841565 4.722228 5.180646 5.844333 5.121228 6.596026 7.042338 6.444851 1.077586 7.280053 3.157265 5.434309 3.842378 4.817695 3.242039 4.806492 3.804349 2.698053 5.008360 5.340682 4.616961 6.792418 7.001436 7.332485 7.925888 6.966145 0.000000 6.376637 11.045920 4.832096 5.539902 3.135353 2.099367 2.154418 5.232212 5.246357 6.017378 4.330080 4.478312 6.637623 3.914150 7.120488 7.717873 5.304079 8.491741 9.004228 3.142170 9.326650 1.078789 6.073474 6.148955 7.042557 3.669213 5.122551 4.650308 5.176864 3.393726 3.517457 7.675169 5.889777 5.975011 5.418407 9.005483 9.849675 4.170307 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4407839 0.1375540 0.1323513 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= 2.37D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.43D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 615 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26521723547 -1817.26521724 1 1.811338068057e+03 -8.617033373834e+03 2.818122414653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 5.0152 247.22 0.0028 0.000 87 90 -0.26513 88 90 -0.33134 89 90 0.14733 89 91 0.52968 -1817.08091344 2 Singlet-A 5.4728 226.55 0.1223 0.000 86 90 0.11173 87 90 -0.14259 87 91 0.15447 88 90 0.29289 88 91 0.18145 89 90 0.55545 3 Singlet-A 5.5253 224.40 0.0622 0.000 86 90 -0.21267 87 90 0.45053 88 90 -0.37134 88 91 0.12689 89 90 0.27186 4 Singlet-A 5.6543 219.28 0.0041 0.000 86 91 0.23147 87 91 -0.43020 88 91 0.49934 5 Singlet-A 5.7576 215.34 0.0023 0.000 89 92 0.50785 89 93 0.46655 6 Singlet-A 5.9377 208.81 0.0518 0.000 85 90 0.43946 86 90 0.46233 88 90 -0.21541 89 91 -0.13268 7 Singlet-A 5.9894 207.01 0.4172 0.000 85 90 -0.17672 86 90 0.35801 87 90 0.37050 87 91 -0.15188 88 90 0.15294 88 91 -0.16817 89 91 0.28270 8 Singlet-A 6.0228 205.86 0.0327 0.000 85 91 0.12580 87 90 -0.12197 87 91 -0.13521 87 92 0.27916 87 93 0.25976 88 91 -0.11199 88 92 0.36747 88 93 0.31064 89 91 -0.11131 9 Singlet-A 6.0478 205.01 0.1256 0.000 85 90 -0.17462 85 91 0.31243 86 91 0.13182 87 90 -0.11786 87 91 -0.28977 87 93 -0.12333 88 90 -0.14432 88 91 -0.28018 88 92 -0.15346 88 93 -0.17458 89 90 0.16586 89 91 -0.14732 10 Singlet-A 6.0766 204.04 0.0222 0.000 85 91 0.23659 86 91 0.55211 87 91 0.29975 89 91 0.10342 PT45463.500S Fri Sep 17 15:09:05 2021 GINC-DEPAZ04 PAULAPLA 17-Sep-2021 0 Electronic spectrum propiconazole_RS CONF117 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2652172 RMSD=5.334e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9677296852 -0.7388893513 -2.3358311906 0 5.7855015652 -0.4161991414 0.0474846945 0 -0.9778898094 -0.6910312801 0.0149409361 0 -0.6080780127 0.7574313232 1.7142360073 0 -2.0753848348 1.9099124945 -0.4869523285 0 -2.8728462228 1.4126559575 -1.4733801785 0 -4.1207896054 2.409937019 0.1267630388 0 -0.2424402838 0.4682273034 0.3795246538 0 -1.5481026928 -1.3062239279 1.2066881757 0 -0.9038784843 -0.5054128185 2.3389868596 0 -3.0685203019 -1.211608229 1.1755041076 0 -0.6419587026 1.6847755912 -0.4761910509 0 1.2728139035 0.2219203731 0.2536861102 0 -3.7239286051 -1.8689507568 -0.0451171312 0 1.8860984265 -0.3051525324 -0.8904267707 0 2.1066444028 0.5657251122 1.3220219558 0 -3.535361869 -3.3874474215 -0.1076116916 0 3.262464807 -0.5052060851 -0.9641698166 0 3.4836877557 0.3782267681 1.2805163094 0 -2.8378131386 2.487214719 0.4576384542 0 4.0440959529 -0.1621908744 0.1310713919 0 -4.0835179726 1.7365072298 -1.0579827992 0 -1.2162059704 -2.3452890379 1.2236751774 0 -1.5751623471 -0.314657997 3.1744666677 0 0.0183861455 -0.9717871369 2.6970958511 0 -3.346479848 -0.1545348959 1.2253630236 0 -3.4404934609 -1.6853009936 2.0922360996 0 -0.3169247911 1.5549470634 -1.504470801 0 -0.1500063088 2.5636527531 -0.0600539215 0 -3.3298637218 -1.4079158092 -0.9552052359 0 -4.7940448978 -1.6368903767 -0.0238748784 0 1.6609930933 0.9876056948 2.2125931139 0 -2.4814490582 -3.6609692003 -0.2133741859 0 -3.9143238811 -3.8683265225 0.8005386715 0 -4.0718434922 -3.8136805569 -0.9604229367 0 3.7099146712 -0.9174910081 -1.8581186949 0 4.1019246251 0.6479372633 2.1265180094 0 -2.4247888098 2.9516907758 1.3379023975 0 -4.9651135065 1.4887010319 -1.6282177523 Gaussian 16 17-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 scrf=(smd,Solvent=Water) 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_RS/water/CONF11 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF117 water 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 2170.3504925375 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 -0.0493113765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384724 0.000000 3.051861 6.769051 0.000000 4.596215 6.710688 2.263274 0.000000 4.437911 8.215227 2.867281 2.885556 0.000000 4.485866 8.979127 3.198665 3.964769 1.362442 0.000000 6.470897 10.301841 4.416597 4.194042 2.193251 2.261060 0.000000 3.208551 6.101520 1.420453 1.413784 2.487755 3.353243 4.344619 0.000000 4.381863 7.477810 1.457349 2.323774 3.672871 4.041042 4.647021 2.353217 0.000000 5.040967 7.071545 2.332621 1.439648 3.897712 4.699996 4.872547 2.285819 1.529190 0.000000 5.370685 8.960960 2.447170 3.197049 3.673414 3.733850 3.914424 3.382626 1.523678 2.556967 0.000000 3.453044 6.782372 2.449187 2.378883 1.451039 2.458718 3.604397 1.540082 3.549543 3.576416 4.123753 0.000000 2.778818 4.562243 2.440522 2.440847 3.822080 4.646193 5.821897 1.540291 3.346791 3.100884 4.663897 2.517741 0.000000 5.341916 9.620204 2.988617 4.438663 4.146411 3.678752 4.300689 4.214675 2.572527 3.936479 1.533485 4.723699 5.424801 0.000000 1.766557 4.012151 3.028369 3.759557 4.556606 5.092961 6.670014 2.596453 4.146537 4.272375 5.444077 3.243837 1.401042 5.884931 0.000000 4.047102 4.015297 3.578023 2.749600 4.750642 5.772945 6.603839 2.532984 4.107879 3.353327 5.473821 3.469966 1.398148 6.464696 2.387886 0.000000 5.679582 9.784215 3.718379 5.391488 5.507945 5.034406 5.831580 5.093806 3.163554 4.606156 2.568775 5.851075 6.023008 1.531436 6.285346 7.035884 0.000000 2.683630 2.719758 4.355892 4.873316 5.878195 6.448219 8.012530 3.877815 5.338147 5.316884 6.720013 4.503184 2.443480 7.177336 1.392783 2.776596 7.433132 0.000000 4.544883 2.729437 4.759272 4.132125 6.031028 7.004250 7.955317 3.834569 5.306764 4.599121 6.743147 4.670551 2.442698 7.665301 2.780700 1.390369 8.085435 2.422397 0.000000 5.717812 9.108216 3.708981 3.089160 1.344182 2.210144 1.327207 3.289129 4.076102 4.029317 3.774897 2.517483 4.697915 4.473717 5.650658 5.374657 5.942873 6.941867 6.714636 0.000000 3.985250 1.761817 5.051089 4.999484 6.490270 7.273135 8.560445 4.339764 5.808481 5.429101 7.265083 5.073378 2.800461 7.955267 2.391830 2.387874 8.240596 1.388582 1.388284 7.381509 0.000000 5.768500 10.161385 4.085222 4.552194 2.094933 1.320288 1.363275 4.292882 4.562376 5.164854 3.835371 3.490772 5.718806 3.762250 6.311321 6.734483 5.240095 7.680986 8.035926 2.100583 8.430718 0.000000 4.474392 7.357222 2.062620 3.199585 4.665959 4.913320 5.679084 3.094622 1.090917 2.174078 2.172239 4.411431 3.704951 2.850510 4.272690 4.418711 2.870001 5.313291 5.432290 5.154563 5.799179 5.485299 0.000000 6.083556 7.997981 3.237436 2.053509 4.313343 5.125434 4.815821 3.193863 2.203653 1.088594 2.651507 4.265666 4.114589 4.171180 5.338893 4.214538 4.904738 6.369243 5.446017 4.101943 6.392305 5.330362 2.838644 0.000000 5.126973 6.370929 2.874951 2.085346 4.777681 5.606930 5.930889 2.740950 2.187933 1.093764 3.449891 4.190839 2.994792 4.725416 4.099155 2.935233 5.131367 4.913920 3.979642 5.013755 4.842135 6.185555 2.362561 1.788602 0.000000 5.624587 9.211349 2.713516 2.927375 2.968105 3.156522 2.895340 3.276940 2.135626 2.707319 1.094144 3.686839 4.735372 2.166982 5.646160 5.501335 3.502031 6.971024 6.851136 2.797675 7.471154 3.054985 3.055728 2.638600 3.762476 0.000000 6.319486 9.534706 3.371668 3.759309 4.630475 4.757434 4.593132 4.218840 2.123449 2.808458 1.096880 5.077995 5.406757 2.163872 6.258887 6.035817 2.783098 7.460824 7.270579 4.521617 7.885754 4.695331 2.477385 2.555258 3.583128 1.761690 0.000000 2.757387 6.597999 2.791040 3.328795 2.062408 2.560068 4.226265 2.176223 4.129465 4.400200 4.733643 1.086214 2.719438 5.045836 2.947937 3.852442 6.061090 4.165115 4.856488 3.327743 4.964077 3.797307 4.843896 5.193365 4.914263 4.421824 5.761266 0.000000 4.163566 6.642389 3.359164 2.573008 2.077667 3.276605 3.978146 2.143031 4.305259 3.967730 4.929191 1.089776 2.757999 5.693954 3.614593 3.315769 6.846787 4.677636 4.447128 2.738276 5.005721 4.141563 5.184829 4.558274 4.486599 4.388426 5.789064 1.769658 0.000000 4.563226 9.223816 2.643272 4.384377 3.577843 2.903962 4.046260 3.851441 2.803355 4.189465 2.155634 4.125412 5.030152 1.093664 5.331655 6.215838 2.163143 6.653853 7.390077 4.172563 7.556925 3.235113 3.177064 4.618266 4.973961 2.515177 3.062039 4.261226 5.165864 0.000000 6.272925 10.649976 3.931818 5.126024 4.492812 3.884817 4.105213 5.031039 3.487086 4.690069 2.144017 5.336466 6.351299 1.095195 6.866495 7.367664 2.157717 8.189763 8.618758 4.589874 8.961667 3.599172 3.854756 4.726404 5.568262 2.419384 2.512443 5.694260 6.262026 1.750323 0.000000 4.914220 4.865175 3.822460 2.334529 4.700927 5.858563 6.308940 2.693131 4.070847 2.970462 5.317931 3.608212 2.138755 6.500350 3.369069 1.081529 7.178199 3.858111 2.135960 5.056476 3.366592 6.652588 4.512695 3.618535 2.602330 5.230095 5.760563 4.248600 3.305838 6.378254 7.318284 0.000000 4.994017 8.884765 3.336667 5.171795 5.592357 5.242373 6.297542 4.734443 2.903883 4.354401 2.876283 5.659486 5.421205 2.187098 5.549358 6.424406 1.093953 6.596596 7.357287 6.194951 7.412343 5.693219 2.323137 4.847331 4.685265 3.887586 3.184159 5.792916 6.648688 2.519200 3.079108 6.682394 0.000000 6.592772 10.323318 4.397160 5.758797 6.198982 5.843300 6.317689 5.697866 3.511172 4.768521 2.813207 6.570796 6.628391 2.179194 7.014305 7.495653 1.095260 8.119795 8.543663 6.455181 8.804548 5.907359 3.127064 4.871937 5.239568 3.780896 2.580426 6.904075 7.502071 3.078612 2.536311 7.527160 1.767526 0.000000 6.061632 10.475018 4.502757 6.328233 6.080258 5.386586 6.318052 5.898688 4.165690 5.645064 3.512780 6.498585 6.806284 2.177339 6.914603 7.909644 1.093972 8.045999 8.926363 6.575333 8.966226 5.551057 3.883442 5.964385 6.179303 4.323559 3.774564 6.574007 7.540680 2.517591 2.477320 8.123164 1.763734 1.768837 0.000000 2.789209 2.861936 5.053231 5.849115 6.583616 6.993593 8.736788 4.748513 6.098434 6.250807 7.432130 5.255504 3.420152 7.710660 2.153530 3.857940 7.852324 1.081358 3.403100 7.734823 2.153841 8.271730 5.983538 7.322729 5.863473 7.738389 8.205070 4.738507 5.500035 7.114369 8.729222 4.939450 6.968848 8.596796 8.351619 0.000000 5.626635 2.879097 5.661811 4.729280 6.825098 7.886158 8.643882 4.685914 6.048772 5.141345 7.468441 5.509406 3.419482 8.502629 3.862670 2.152932 8.922097 3.403936 1.081979 7.370757 2.154405 8.850283 6.169039 5.852700 4.429938 7.545513 7.895141 5.790767 5.150726 8.303916 9.433075 2.465954 8.208689 9.295972 9.810490 4.299019 0.000000 6.214972 8.967537 4.136806 2.873472 2.130136 3.236154 2.153317 3.442198 4.349211 3.907289 4.215901 2.841565 4.722228 5.180646 5.844333 5.121228 6.596026 7.042338 6.444851 1.077586 7.280053 3.157265 5.434309 3.842378 4.817695 3.242039 4.806492 3.804349 2.698053 5.008360 5.340682 4.616961 6.792418 7.001436 7.332485 7.925888 6.966145 0.000000 6.376637 11.045920 4.832096 5.539902 3.135353 2.099367 2.154418 5.232212 5.246357 6.017378 4.330080 4.478312 6.637623 3.914150 7.120488 7.717873 5.304079 8.491741 9.004228 3.142170 9.326650 1.078789 6.073474 6.148955 7.042557 3.669213 5.122551 4.650308 5.176864 3.393726 3.517457 7.675169 5.889777 5.975011 5.418407 9.005483 9.849675 4.170307 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4407839 0.1375540 0.1323513 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= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.89D-07 NBFU= 1024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26975232466 -1817.33519409421 -0.065441769543 -1817.33513528879 0.000058805419 -1817.33565008340 -0.000514794607 -1817.33568285677 -0.000032773372 -1817.33568680762 -0.000003950856 -1817.33568722290 -0.000000415273 -1817.33568725393 -0.000000031030 -1817.33568725874 -0.000000004818 -1817.33568725892 -0.000000000175 -1817.33568725898 -0.000000000063 -1817.33568725899 -0.000000000006 -1817.33568726 12 1.811021568980e+03 -8.617137466128e+03 2.818472536001e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT41309.100S Fri Sep 17 15:37:51 2021 GINC-DEPAZ04 PAULAPLA 17-Sep-2021 0 Single Point propiconazole_RS CONF117 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3356873 RMSD=5.710e-09 Dipole=1.0853338,-0.1906058,1.9449859 Quadrupole=-11.9686347,3.9940874,7.9745474,10.4958775,-0.3490337,-1.6380884 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9677296852 -0.7388893513 -2.3358311906 0 5.7855015652 -0.4161991414 0.0474846945 0 -0.9778898094 -0.6910312801 0.0149409361 0 -0.6080780127 0.7574313232 1.7142360073 0 -2.0753848348 1.9099124945 -0.4869523285 0 -2.8728462228 1.4126559575 -1.4733801785 0 -4.1207896054 2.409937019 0.1267630388 0 -0.2424402838 0.4682273034 0.3795246538 0 -1.5481026928 -1.3062239279 1.2066881757 0 -0.9038784843 -0.5054128185 2.3389868596 0 -3.0685203019 -1.211608229 1.1755041076 0 -0.6419587026 1.6847755912 -0.4761910509 0 1.2728139035 0.2219203731 0.2536861102 0 -3.7239286051 -1.8689507568 -0.0451171312 0 1.8860984265 -0.3051525324 -0.8904267707 0 2.1066444028 0.5657251122 1.3220219558 0 -3.535361869 -3.3874474215 -0.1076116916 0 3.262464807 -0.5052060851 -0.9641698166 0 3.4836877557 0.3782267681 1.2805163094 0 -2.8378131386 2.487214719 0.4576384542 0 4.0440959529 -0.1621908744 0.1310713919 0 -4.0835179726 1.7365072298 -1.0579827992 0 -1.2162059704 -2.3452890379 1.2236751774 0 -1.5751623471 -0.314657997 3.1744666677 0 0.0183861455 -0.9717871369 2.6970958511 0 -3.346479848 -0.1545348959 1.2253630236 0 -3.4404934609 -1.6853009936 2.0922360996 0 -0.3169247911 1.5549470634 -1.504470801 0 -0.1500063088 2.5636527531 -0.0600539215 0 -3.3298637218 -1.4079158092 -0.9552052359 0 -4.7940448978 -1.6368903767 -0.0238748784 0 1.6609930933 0.9876056948 2.2125931139 0 -2.4814490582 -3.6609692003 -0.2133741859 0 -3.9143238811 -3.8683265225 0.8005386715 0 -4.0718434922 -3.8136805569 -0.9604229367 0 3.7099146712 -0.9174910081 -1.8581186949 0 4.1019246251 0.6479372633 2.1265180094 0 -2.4247888098 2.9516907758 1.3379023975 0 -4.9651135065 1.4887010319 -1.6282177523