Gaussian 16 GINC-CIBELES2-308 PAULAPLA Optimization propiconazole_RS CONF14 gas EM64L-G16RevC.01 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2645977/Gau-22789.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2645977/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF14/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RS CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7283 1.7245 1.3935 1.42 1.397 1.4119 1.3364 1.4368 1.3423 1.3097 1.3076 1.3507 1.5317 1.527 1.5362 1.5191 1.0965 1.0907 1.0956 1.5239 1.0936 1.0955 1.0913 1.0877 1.3928 1.3913 1.5218 1.0947 1.0943 1.3866 1.3833 1.0811 1.0897 1.091 1.0908 1.383 1.0805 1.3834 1.0806 1.0788 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 109.4645 106.0044 121.1455 109.6309 129.0227 102.6844 102.6204 105.6748 108.2832 112.438 108.2036 110.6837 111.3098 103.1379 109.5977 109.2602 114.292 110.6895 109.6163 103.4105 108.3824 111.3756 113.4494 111.7224 108.4221 112.9128 108.653 109.2111 109.3031 110.0709 106.4761 111.7254 109.8104 107.8594 108.733 110.2612 108.395 123.3041 119.3888 117.2115 112.4786 110.2509 109.4612 109.0676 109.5018 105.8638 121.9246 116.4501 121.6123 122.2772 119.1879 118.5323 111.4232 111.3101 111.2463 107.5808 107.6028 107.4778 119.3462 120.0864 120.5648 118.878 120.4756 120.645 110.1706 123.1498 126.6795 119.3578 119.9876 120.6531 114.8908 121.7792 123.3298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -24.4581 -140.2067 96.3909 4.2756 126.3839 -113.4904 35.8532 151.6562 -86.1308 -32.199 -152.8845 87.9276 -175.7878 -0.4947 97.4922 -141.7775 -23.8427 -76.7984 43.9319 161.8667 0.5512 -179.5483 175.3648 -4.7347 0.2962 -179.5326 -0.3397 179.7641 0.0209 179.8467 -177.4236 61.2203 -57.49 68.4857 -52.8705 -171.5807 -53.3431 -174.6993 66.5905 46.1686 -137.4885 164.0958 -19.5613 -75.5267 100.8162 16.9515 134.1325 -102.938 -101.9453 15.2358 138.1652 133.7094 -109.1095 13.8199 171.3245 49.8942 -65.8668 -73.4991 165.0706 49.3096 51.4165 -70.0139 174.2252 -179.9667 58.0619 -58.0026 -58.9049 179.1237 63.0592 57.705 -64.2665 179.6691 -0.5468 178.0997 -176.9639 1.6826 -177.9877 1.4078 -1.4243 177.9712 179.6154 -60.296 59.5423 -57.7446 62.344 -177.8177 57.6743 177.7629 -62.3988 177.9164 -1.4982 -0.8005 179.7849 0.2767 179.8536 -179.1226 0.4544 -179.9733 -0.4181 -0.5615 178.9937 -179.7733 0.6743 0.6505 -178.9019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2171.6250588225 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= 1.98D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.19D-07 NBFU= 599 Berny optimization. local minimum Step number 32 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00268 0.00362 0.00443 0.00478 0.00529 0.00805 0.01007 0.01206 0.01536 0.02201 0.02261 0.02278 0.02288 0.02298 0.02308 0.02313 0.02517 0.02606 0.03184 0.03617 0.03625 0.03913 0.04418 0.04493 0.04836 0.04900 0.04929 0.05051 0.05453 0.05549 0.05604 0.05725 0.06553 0.06603 0.08018 0.08363 0.08399 0.09289 0.09685 0.10159 0.11181 0.11993 0.12228 0.12382 0.12786 0.15202 0.15665 0.15934 0.15972 0.15995 0.16000 0.16004 0.16016 0.16072 0.16286 0.18902 0.20996 0.21382 0.21969 0.22270 0.22453 0.22982 0.23733 0.24135 0.24732 0.24797 0.25014 0.25695 0.28867 0.29805 0.30078 0.30342 0.31517 0.32345 0.32798 0.34099 0.34121 0.34202 0.34284 0.34308 0.34396 0.34647 0.34660 0.34700 0.34711 0.34844 0.35001 0.35478 0.35813 0.35927 0.35929 0.36148 0.36457 0.37161 0.38622 0.39665 0.41010 0.42236 0.42991 0.44316 0.46014 0.48028 0.48338 0.48418 0.50893 0.53817 0.54299 0.55612 0.61351 0.66850 -2.14662072e-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 3.32433 3.31724 2.65667 2.71409 2.70079 2.71493 2.56983 2.74002 2.55584 2.49786 2.49517 2.57603 2.90192 2.90364 2.91153 2.86649 2.07554 2.06715 2.06522 2.89763 2.06858 2.07101 2.05993 2.05401 2.64757 2.64114 2.89311 2.07251 2.07203 2.63114 2.62665 2.04374 2.06543 2.06789 2.06770 2.62520 2.04272 2.62502 2.04439 2.03757 2.03930 1.84759 1.88423 2.11112 1.91078 2.25542 1.78875 1.79350 1.83933 1.88170 1.97235 1.88268 1.92182 1.95997 1.78182 1.91125 1.89705 2.02252 1.91866 1.92471 1.82407 1.89035 1.91783 1.95186 1.96638 1.91028 1.96793 1.88914 1.89417 1.91810 1.92533 1.86596 1.94681 1.92167 1.88078 1.87917 1.91999 1.91563 2.15364 2.08011 2.04816 1.96226 1.91506 1.90809 1.90821 1.91258 1.85453 2.13339 2.02746 2.12224 2.13318 2.06257 2.08737 1.94379 1.93812 1.93697 1.88174 1.88195 1.87860 2.07818 2.09819 2.10677 2.07086 2.10988 2.10242 1.92491 2.13912 2.21905 2.07857 2.09102 2.11359 2.00674 2.12366 2.15278 -0.66257 -2.66979 1.43681 0.61900 2.77155 -1.40797 0.42050 2.42705 -1.71181 -0.03350 -2.11672 2.08051 -3.04757 -0.01192 1.75808 -2.43995 -0.35105 -1.25446 0.83069 2.91959 0.01368 -3.11391 3.03795 -0.08965 0.00673 -3.12991 -0.00883 3.11797 0.00112 3.13766 -3.11700 1.05603 -1.03093 1.18780 -0.92235 -3.00931 -0.93302 -3.04317 1.15305 0.88244 -2.31472 2.93400 -0.26316 -1.25091 1.83512 -0.35096 1.69027 -2.43248 -2.42640 -0.38517 1.77526 1.66026 -2.58169 -0.42126 3.11585 0.99018 -1.02896 -1.16434 2.99318 0.97403 1.02910 -1.09657 -3.11571 -3.12159 1.03401 -0.99337 -1.01237 -3.13995 1.11585 1.04080 -1.08679 -3.11417 -0.01798 3.10753 -3.10496 0.02056 -3.10402 0.02577 -0.01465 3.11513 3.14081 -1.04497 1.04392 -1.01091 1.08650 -3.10779 1.01515 3.11255 -1.08174 3.11342 -0.01688 -0.01302 3.13986 0.00126 3.13596 -3.12836 0.00633 -3.13703 -0.00121 -0.00679 3.12904 -3.14044 0.00696 0.00802 -3.12777 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00002 0.00003 0.00003 0.00005 0.00007 -0.00000 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00005 -0.00000 0.00001 -0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 3.32433 3.31724 2.65666 2.71413 2.70079 2.71491 2.56986 2.74001 2.55582 2.49785 2.49518 2.57603 2.90196 2.90363 2.91148 2.86647 2.07554 2.06716 2.06521 2.89762 2.06858 2.07101 2.05994 2.05401 2.64756 2.64114 2.89310 2.07251 2.07203 2.63114 2.62665 2.04374 2.06543 2.06789 2.06770 2.62520 2.04272 2.62502 2.04439 2.03757 2.03930 1.84763 1.88429 2.11112 1.91078 2.25543 1.78875 1.79350 1.83936 1.88168 1.97236 1.88272 1.92179 1.95993 1.78178 1.91123 1.89704 2.02254 1.91867 1.92474 1.82407 1.89041 1.91778 1.95181 1.96640 1.91029 1.96793 1.88915 1.89416 1.91810 1.92533 1.86596 1.94682 1.92168 1.88077 1.87917 1.91998 1.91563 2.15365 2.08011 2.04816 1.96225 1.91506 1.90809 1.90822 1.91258 1.85453 2.13339 2.02745 2.12224 2.13318 2.06258 2.08736 1.94379 1.93812 1.93697 1.88174 1.88195 1.87860 2.07817 2.09819 2.10677 2.07086 2.10988 2.10242 1.92492 2.13913 2.21904 2.07857 2.09102 2.11359 2.00674 2.12365 2.15278 -0.66230 -2.66958 1.43707 0.61909 2.77162 -1.40787 0.41998 2.42654 -1.71235 -0.03294 -2.11614 2.08108 -3.04762 -0.01194 1.75815 -2.43986 -0.35097 -1.25443 0.83074 2.91963 0.01372 -3.11390 3.03802 -0.08960 0.00673 -3.12989 -0.00886 3.11796 0.00114 3.13767 -3.11694 1.05608 -1.03088 1.18781 -0.92236 -3.00932 -0.93298 -3.04315 1.15308 0.88237 -2.31484 2.93396 -0.26325 -1.25094 1.83504 -0.35135 1.68993 -2.43282 -2.42675 -0.38547 1.77496 1.65985 -2.58206 -0.42162 3.11597 0.99030 -1.02884 -1.16428 2.99323 0.97410 1.02922 -1.09645 -3.11559 -3.12148 1.03412 -0.99327 -1.01225 -3.13983 1.11597 1.04091 -1.08667 -3.11406 -0.01800 3.10751 -3.10492 0.02059 -3.10398 0.02584 -0.01466 3.11515 3.14084 -1.04494 1.04396 -1.01088 1.08652 -3.10777 1.01518 3.11258 -1.08171 3.11338 -0.01692 -0.01305 3.13983 0.00124 3.13593 -3.12841 0.00628 -3.13703 -0.00120 -0.00679 3.12905 -3.14041 0.00698 0.00805 -3.12774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001362 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.467919e-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 1.7592 1.7554 1.4058 1.4362 1.4292 1.4367 1.3599 1.45 1.3525 1.3218 1.3204 1.3632 1.5356 1.5365 1.5407 1.5169 1.0983 1.0939 1.0929 1.5334 1.0946 1.0959 1.0901 1.0869 1.401 1.3976 1.531 1.0967 1.0965 1.3923 1.39 1.0815 1.093 1.0943 1.0942 1.3892 1.081 1.3891 1.0818 1.0782 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 105.8589 107.9582 120.9584 109.4796 129.226 102.4879 102.7598 105.3857 107.8133 113.0072 107.8695 110.1123 112.2981 102.0908 109.5066 108.693 115.882 109.931 110.2777 104.5118 108.3093 109.8835 111.8332 112.6651 109.4509 112.7541 108.2399 108.5278 109.8989 110.3133 106.9118 111.5439 110.1034 107.761 107.6685 110.0073 109.7578 123.3946 119.1817 117.3511 112.429 109.7251 109.3252 109.3326 109.5826 106.2569 122.234 116.1647 121.5953 122.2223 118.1768 119.5975 111.3712 111.0462 110.98 107.8158 107.8275 107.6361 119.0707 120.2172 120.7089 118.6514 120.8875 120.4599 110.2895 122.5625 127.1424 119.0932 119.8064 121.0996 114.9777 121.6766 123.345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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-0.7459 179.901 0.0725 179.6773 -179.2419 0.3629 -179.7389 -0.0691 -0.389 179.2807 -179.9339 0.3987 0.4595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0472767650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325409 0.000000 2.938720 6.741625 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5.241120 2.587196 3.768657 4.369303 5.031198 3.270425 1.401032 6.095639 0.000000 4.041827 4.012193 3.600124 2.732883 3.398691 3.679577 4.155468 2.531500 3.783071 3.508437 5.296092 3.501030 1.397631 6.036273 2.390722 0.000000 7.265927 10.362202 4.958542 5.894640 8.383519 9.429323 10.075951 6.095254 3.902596 4.586145 2.546839 7.141651 6.884962 1.530967 7.395488 7.532567 0.000000 2.682041 2.717127 4.384182 4.858999 4.680143 4.320945 5.817404 3.866664 4.911683 5.445818 6.178818 4.528137 2.438342 7.079237 1.392338 2.773297 8.400937 0.000000 4.540195 2.726759 4.792326 4.115557 4.432883 4.345230 4.845885 3.830848 4.927029 4.777750 6.402725 4.698363 2.440707 7.032397 2.783361 1.389965 8.527750 2.419294 0.000000 5.535612 7.042136 4.508586 3.080698 1.352492 2.214773 1.320388 3.230919 5.260367 4.493916 6.490437 2.532168 3.696743 7.552215 4.713922 3.711500 8.842701 5.558569 4.724840 0.000000 3.985307 1.755409 5.090967 4.988058 4.971555 4.621330 5.631849 4.336681 5.385887 5.599389 6.770625 5.103833 2.801476 7.488504 2.397521 2.390223 8.909540 1.389195 1.389101 5.549625 0.000000 5.444749 6.235541 5.581396 4.646337 2.091379 1.321809 1.363178 4.286749 6.526296 6.069305 7.854430 3.482294 4.114760 9.004750 4.623122 4.079670 10.336981 5.078019 4.578637 2.096844 5.047756 0.000000 3.908872 6.271180 2.068873 2.904035 5.123674 5.887381 6.734568 2.678521 1.098329 2.175741 2.159177 4.138227 2.840906 2.785989 3.389011 3.466455 4.202985 4.316996 4.384756 5.726481 4.730737 6.756185 0.000000 5.868739 8.329710 2.898016 2.061080 4.775355 6.018563 6.041102 3.053822 2.196362 1.093890 2.671245 3.962829 4.180229 3.140504 5.341968 4.510358 4.333830 6.483393 5.811326 4.817941 6.667046 6.609465 3.043918 0.000000 5.654649 7.006419 3.202925 2.080003 4.957242 5.985765 5.985642 3.053893 2.205867 1.092866 3.213057 4.379695 3.516065 3.357058 4.695558 3.432317 4.829741 5.559350 4.534264 4.974169 5.477128 6.474149 2.375023 1.785255 0.000000 4.550119 8.385356 2.615500 4.356428 6.266032 7.126542 8.213904 3.966747 2.130400 3.502030 1.094646 4.915576 4.701611 2.166109 4.957998 5.693437 2.778293 6.073190 6.697957 7.035181 6.845549 8.195755 2.486426 3.702205 4.126017 0.000000 5.388036 9.119154 2.638040 3.700669 5.805443 6.908634 7.613463 3.760736 2.135061 2.796811 1.095930 4.512787 4.929116 2.172326 5.585606 5.793445 2.797877 6.839598 7.014998 6.334617 7.455376 7.848322 3.053711 2.492698 3.611995 1.759906 0.000000 4.277370 7.851307 2.602984 2.556494 2.092162 3.256200 4.022602 2.136008 3.692045 3.525190 4.494619 1.090070 3.469680 5.836655 4.264176 4.354927 6.871083 5.567289 5.636625 2.807318 6.133073 4.146633 4.485366 3.640496 4.490478 4.860126 4.117723 0.000000 2.786421 6.778501 2.625556 3.339413 2.060415 2.513987 4.225274 2.163734 4.011342 4.326655 4.948539 1.086934 2.844071 6.387236 3.075587 4.003100 7.462345 4.320800 5.030094 3.352282 5.144097 3.766825 4.473809 4.795412 5.184121 4.989249 4.869521 1.780655 0.000000 6.778995 9.143634 4.107232 4.269198 7.064672 8.173758 8.470597 4.852742 2.783284 2.844173 2.165444 6.048730 5.608998 1.096725 6.435955 5.966368 2.158325 7.412782 7.008597 7.291399 7.654873 8.894041 3.127651 2.610016 2.845902 3.070997 2.520147 5.843944 6.625978 0.000000 6.116217 8.385390 4.074004 4.823317 7.423038 8.333250 8.986738 4.990003 2.758987 3.516205 2.160143 6.333056 5.383305 1.096472 5.875347 5.839765 2.161335 6.687371 6.661726 7.881698 7.034882 9.174908 2.552363 3.764147 3.448816 2.518229 3.071837 6.369726 6.694531 1.754519 0.000000 4.902612 4.868040 3.830725 2.307360 3.402571 3.947780 3.853082 2.685854 3.831833 3.119858 5.320812 3.623039 2.133189 5.946539 3.367784 1.081501 7.457730 3.854704 2.141628 3.340448 3.372203 4.136711 3.695543 4.008345 2.922287 5.906365 5.709410 4.283674 4.366665 5.684190 5.852005 0.000000 8.179795 10.888938 5.891917 6.623409 9.253319 10.309317 10.841173 6.946231 4.713967 5.239784 3.500262 8.070885 7.648301 2.181286 8.190317 8.161430 1.092981 9.109779 9.088435 9.630107 9.514744 11.160232 4.887159 4.975208 5.288821 3.784080 3.800981 7.817920 8.445248 2.498579 2.503793 8.032976 0.000000 7.624455 11.025420 5.124997 5.986387 8.375261 9.496530 10.066351 6.252473 4.227311 4.750830 2.809593 7.120120 7.243492 2.178207 7.835420 7.941406 1.094281 8.948164 9.045802 8.787597 9.489415 10.393386 4.765281 4.268909 5.142551 3.133303 2.615679 6.688643 7.468922 2.521961 3.077356 7.790074 1.767463 0.000000 7.042139 10.403793 5.102258 6.399135 8.685999 9.639587 10.511208 6.364190 4.214153 5.186255 2.808079 7.369227 7.072647 2.177299 7.382652 7.849166 1.094177 8.356602 8.780853 9.290387 8.996490 10.640641 4.409053 5.064552 5.502950 2.593231 3.156843 7.159984 7.535002 3.074567 2.522784 7.916936 1.767511 1.766406 0.000000 2.787748 2.859402 5.080539 5.835389 5.481186 4.976707 6.663191 4.735385 5.667815 6.370997 6.804820 5.275650 3.414231 7.723506 2.149888 3.854229 8.954280 1.080962 3.399718 6.455641 2.152225 5.782881 5.040477 7.392851 6.522945 6.542504 7.489701 6.307952 4.879313 8.166881 7.285601 4.935594 9.674756 9.533783 8.789122 0.000000 5.621574 2.871507 5.700544 4.716775 5.105822 5.015440 5.102067 4.686718 5.695032 5.339680 7.166411 5.536399 3.419724 7.650902 3.865155 2.155523 9.168252 3.398882 1.081845 5.146571 2.150262 4.989324 5.146479 6.328023 4.922078 7.550785 7.776135 6.419554 5.967136 7.510853 7.247170 2.479528 9.642740 9.699836 9.498265 4.292909 0.000000 6.081821 7.691748 4.494314 2.756377 2.135791 3.239313 2.150641 3.337378 5.038952 4.039085 6.167797 2.859238 4.076051 7.116531 5.264511 4.039074 8.368493 6.198105 5.182283 1.078235 6.149034 3.155220 5.621111 4.168568 4.507310 6.845278 5.919238 2.803590 3.847883 6.732331 7.534446 3.430395 9.107527 8.243135 8.918127 7.151277 5.537174 0.000000 6.000633 6.205532 6.517946 5.656708 3.131830 2.099965 2.154079 5.239269 7.472809 7.063718 8.826520 4.467870 4.865733 9.973184 5.176763 4.733543 11.322617 5.389484 4.955668 3.137893 5.277009 1.079150 7.617096 7.649869 7.410021 9.119023 8.865730 5.173209 4.609210 9.884860 10.084967 4.882162 12.141255 11.414807 11.594063 5.976605 5.268415 4.168050 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2852600 0.1719001 0.1344474 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= 610 609 609 610 610 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 2149.9468670139 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 -0.0467305914 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2150.6173395505 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 -0.0468934490 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.0161871207 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 -0.0470450588 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.0480565976 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 -0.0470098397 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.8689547617 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 -0.0470332096 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2154.8596926470 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 -0.0470762327 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.9849666470 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 -0.0471455990 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.0289499944 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 -0.0471707740 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.9550141009 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 -0.0473497646 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2154.7156958499 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 -0.0470969224 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.0673495551 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 -0.0471655775 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.4431899987 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 -0.0472010200 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.7266697105 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 -0.0469857042 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2154.8278657906 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 -0.0470137898 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2151.3335833103 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 -0.0466849374 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2207.5907482869 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 -0.0474860508 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2214.9473464904 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 -0.0479334954 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.8879793635 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 -0.0472373085 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2158.1966787714 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 -0.0471529973 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2154.7773861550 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 -0.0468379108 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2158.4992649088 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 -0.0470264302 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.1583579843 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 -0.0469832321 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.4767802763 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 -0.0469491269 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.2371867799 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 -0.0469265421 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.0966229068 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 -0.0469087210 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.1752914885 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 -0.0469090657 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.1746110511 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 -0.0469090964 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.2596781269 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 -0.0469150372 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.0950435524 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 -0.0469021990 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.0101855499 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 -0.0468973538 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.9750614100 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 -0.0468939861 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= 2.16D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.05D-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= 609 609 609 609 609 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69144523419 -1816.89122164561 -0.199776411421 -1817.20017451681 -0.308952871205 -1817.21815941306 -0.017984896243 -1817.23777074922 -0.019611336164 -1817.23870710222 -0.000936353003 -1817.23881841534 -0.000111313119 -1817.23882727083 -0.000008855489 -1817.23882783838 -0.000000567552 -1817.23882792766 -0.000000089275 -1817.23882793270 -0.000000005041 -1817.23882793436 -0.000000001661 -1817.23882793433 0.000000000026 -1817.23882793420 0.000000000137 -1817.23882793449 -0.000000000287 -1817.23882793 15 1.812060934261e+03 -8.619771832444e+03 2.818894288192e+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. 1.79107573e+00 -6.97066541e-01 -5.48803042e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003260760 -0.007723610 -0.012264459 0.014256826 0.002634960 0.000428439 -0.003524536 -0.008032056 -0.012276411 -0.007158567 0.012954863 0.007062534 -0.008892011 -0.008486572 0.002194629 0.011747947 -0.004657240 -0.014518802 0.000096049 0.013816937 0.006367480 0.006195546 0.006484183 -0.007339411 -0.001464781 -0.007655513 0.007326047 -0.000094777 -0.006496804 0.011205196 -0.001951857 -0.000728630 -0.001534209 -0.005609404 -0.004862668 -0.004968107 0.000917368 0.000426044 0.001473758 0.001143029 -0.000849095 0.002591621 0.002108728 0.002168910 0.003422137 -0.002101959 0.002732855 0.004492183 -0.002805233 -0.001853870 0.000538273 0.003482230 -0.001976753 -0.003284190 0.000404606 0.003185188 0.004390368 -0.012654288 -0.003784772 0.010622009 -0.006261895 -0.001182879 -0.000462130 0.011084814 0.013751404 -0.004175257 0.000675772 0.000405013 -0.000864494 -0.000365538 0.000697801 -0.000873808 0.001156778 0.001106286 -0.000881582 0.001020181 0.000110758 -0.001352202 0.000258901 0.001490768 -0.000242597 0.000457657 -0.000964220 0.002023367 0.001394988 -0.000934349 0.000830958 0.000282864 0.001034174 0.001056189 0.001373307 -0.001147619 -0.000262987 -0.001891095 -0.000457761 -0.000157014 -0.000414695 -0.001439924 0.001854678 -0.001489881 0.001822576 -0.000094069 -0.000024688 -0.001175077 -0.002045059 0.000266086 -0.000196721 -0.000415118 0.000884218 0.000529516 0.000551429 0.000339909 -0.001095344 -0.000117716 0.000418159 0.000349241 -0.000301674 0.014518802 0.005087686 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24391093336 -1817.24391825770 -0.000007324344 -1817.24391827606 -0.000000018356 -1817.24391833429 -0.000000058236 -1817.24391833622 -0.000000001927 -1817.24391833671 -0.000000000497 -1817.24391833687 -0.000000000160 -1817.24391833685 0.000000000029 -1817.24391833679 0.000000000059 -1817.24391834 9 1.811390042323e+03 -8.587978599558e+03 2.803416471474e+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) PT276132S Thu Sep 16 21:30:42 2021 1.99682634e+00 -4.86284424e-01 -5.15187457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2439183 5.876E-9 3.428E-6 4.3018216,-7.1995148,2.8976932,3.1138494,-2.4820235,-2.5706288 C01 [X(C15H17Cl2N3O2)] -1.0626491 -1.4789258 1.0829411 0.000000292 -0.000000197 0.000000764 -0.000000161 -0.000000218 0.000000893 0.000005737 0.000005928 -0.000006148 0.000005621 -0.000008376 0.000001705 -0.000010116 -0.000000256 0.000010452 0.000009422 0.000004801 -0.000004191 0.000001385 0.000003755 -0.000003214 -0.000008136 0.000000454 0.000004868 -0.000004690 -0.000012837 0.000012522 -0.000000826 0.000005548 -0.000002205 0.000000547 0.000001760 -0.000000668 0.000000599 0.000006982 -0.000005065 0.000001906 -0.000001961 -0.000003890 0.000000017 0.000000196 0.000000088 -0.000001324 0.000001226 0.000002188 -0.000000108 0.000001963 0.000000069 0.000000158 0.000000532 -0.000000631 0.000002187 -0.000000322 -0.000000124 -0.000001358 -0.000000139 0.000000944 0.000000136 -0.000011220 -0.000006790 -0.000000185 -0.000000123 -0.000000342 -0.000000628 -0.000001593 0.000000753 -0.000000225 0.000001808 -0.000000069 -0.000001231 -0.000001847 -0.000001019 0.000000981 0.000001905 -0.000001894 -0.000000650 -0.000000128 0.000000016 -0.000000441 0.000000525 -0.000000338 0.000000005 -0.000000507 -0.000000328 0.000000338 -0.000000510 -0.000000047 -0.000000513 0.000000303 -0.000000304 -0.000000103 0.000000453 0.000000441 0.000000935 -0.000000341 0.000000836 -0.000000197 0.000000904 0.000000026 -0.000000283 0.000000191 -0.000000239 -0.000000102 0.000000037 0.000000222 0.000000087 -0.000000526 0.000001075 -0.000000400 0.000000984 -0.000000111 0.000000683 0.000000838 0.000000648 0.000000637 0.000000008 -0.000000896 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-CIBELES2-308 PAULAPLA Optimization propiconazole_RS CONF14 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RS CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF14/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 1.7592 1.7554 1.4058 1.4362 1.4292 1.4367 1.3599 1.45 1.3525 1.3218 1.3204 1.3632 1.5356 1.5365 1.5407 1.5169 1.0983 1.0939 1.0929 1.5334 1.0946 1.0959 1.0901 1.0869 1.401 1.3976 1.531 1.0967 1.0965 1.3923 1.39 1.0815 1.093 1.0943 1.0942 1.3892 1.081 1.3891 1.0818 1.0782 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 105.8589 107.9582 120.9584 109.4796 129.226 102.4879 102.7598 105.3857 107.8133 113.0072 107.8695 110.1123 112.2981 102.0908 109.5066 108.693 115.882 109.931 110.2777 104.5118 108.3093 109.8835 111.8332 112.6651 109.4509 112.7541 108.2399 108.5278 109.8989 110.3133 106.9118 111.5439 110.1034 107.761 107.6685 110.0073 109.7578 123.3946 119.1817 117.3511 112.429 109.7251 109.3252 109.3326 109.5826 106.2569 122.234 116.1647 121.5953 122.2223 118.1768 119.5975 111.3712 111.0462 110.98 107.8158 107.8275 107.6361 119.0707 120.2172 120.7089 118.6514 120.8875 120.4599 110.2895 122.5625 127.1424 119.0932 119.8064 121.0996 114.9777 121.6766 123.345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -37.9622 -152.9674 82.3233 35.4661 158.7981 -80.6707 24.093 139.0595 -98.0793 -1.9192 -121.2792 119.2047 -174.6127 -0.6829 100.7304 -139.799 -20.1139 -71.8754 47.5952 167.2803 0.7841 -178.4142 174.0615 -5.1367 0.3857 -179.3304 -0.5059 178.6464 0.064 179.7748 -178.591 60.5062 -59.068 68.056 -52.8468 -172.421 -53.4579 -174.3606 66.0652 50.5602 -132.6234 168.1058 -15.0778 -71.6718 105.1446 -20.1086 96.8454 -139.3708 -139.0227 -22.0686 101.7151 95.126 -147.9199 -24.1362 178.525 56.7332 -58.9552 -66.7119 171.4963 55.8079 58.9632 -62.8286 -178.517 -178.8538 59.2446 -56.9161 -58.0044 -179.906 63.9332 59.6333 -62.2683 -178.4291 -1.0302 178.0486 -177.9008 1.1779 -177.8473 1.4764 -0.8397 178.484 179.9551 -59.8723 59.8123 -57.9206 62.2519 -178.0634 58.1637 178.3362 -61.9791 178.3859 -0.9672 -0.7459 179.901 0.0725 179.6773 -179.2419 0.3629 -179.7389 -0.0691 -0.389 179.2807 -179.9339 0.3987 0.4595 -179.2079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00226 0.00269 0.00287 0.00405 0.00428 0.00743 0.00851 0.01098 0.01218 0.01737 0.01773 0.02095 0.02277 0.02381 0.02477 0.02686 0.03021 0.03458 0.03574 0.03669 0.03700 0.03860 0.03894 0.03976 0.04262 0.04541 0.04569 0.04600 0.04871 0.04904 0.05092 0.05784 0.05831 0.06901 0.07161 0.07249 0.07325 0.07889 0.08480 0.09372 0.09934 0.10218 0.10764 0.11030 0.11321 0.11567 0.11721 0.11926 0.12188 0.12238 0.12464 0.13259 0.13874 0.14788 0.15821 0.16025 0.16071 0.17372 0.17650 0.18338 0.19276 0.20082 0.20743 0.21046 0.22176 0.22695 0.23511 0.23880 0.24276 0.24666 0.25615 0.25780 0.26231 0.27866 0.28066 0.28722 0.29232 0.30172 0.31042 0.31731 0.32032 0.32535 0.32697 0.32994 0.33078 0.33141 0.33248 0.33386 0.33725 0.34154 0.34217 0.34809 0.35253 0.36078 0.36291 0.36384 0.36554 0.36964 0.37252 0.38073 0.38586 0.41272 0.42822 0.45251 0.45894 0.46405 0.50466 0.51009 0.52576 0.60145 Angle between quadratic step and forces= 80.34 degrees. 1 2 0.00029547 0.00000007 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32433 3.31724 2.65667 2.71409 2.70079 2.71493 2.56983 2.74002 2.55584 2.49786 2.49517 2.57603 2.90192 2.90364 2.91153 2.86649 2.07554 2.06715 2.06522 2.89763 2.06858 2.07101 2.05993 2.05401 2.64757 2.64114 2.89311 2.07251 2.07203 2.63114 2.62665 2.04374 2.06543 2.06789 2.06770 2.62520 2.04272 2.62502 2.04439 2.03757 2.03930 1.84759 1.88423 2.11112 1.91078 2.25542 1.78875 1.79350 1.83933 1.88170 1.97235 1.88268 1.92182 1.95997 1.78182 1.91125 1.89705 2.02252 1.91866 1.92471 1.82407 1.89035 1.91783 1.95186 1.96638 1.91028 1.96793 1.88914 1.89417 1.91810 1.92533 1.86596 1.94681 1.92167 1.88078 1.87917 1.91999 1.91563 2.15364 2.08011 2.04816 1.96226 1.91506 1.90809 1.90821 1.91258 1.85453 2.13339 2.02746 2.12224 2.13318 2.06257 2.08737 1.94379 1.93812 1.93697 1.88174 1.88195 1.87860 2.07818 2.09819 2.10677 2.07086 2.10988 2.10242 1.92491 2.13912 2.21905 2.07857 2.09102 2.11359 2.00674 2.12366 2.15278 -0.66257 -2.66979 1.43681 0.61900 2.77155 -1.40797 0.42050 2.42705 -1.71181 -0.03350 -2.11672 2.08051 -3.04757 -0.01192 1.75808 -2.43995 -0.35105 -1.25446 0.83069 2.91959 0.01368 -3.11391 3.03795 -0.08965 0.00673 -3.12991 -0.00883 3.11797 0.00112 3.13766 -3.11700 1.05603 -1.03093 1.18780 -0.92235 -3.00931 -0.93302 -3.04317 1.15305 0.88244 -2.31472 2.93400 -0.26316 -1.25091 1.83512 -0.35096 1.69027 -2.43248 -2.42640 -0.38517 1.77526 1.66026 -2.58169 -0.42126 3.11585 0.99018 -1.02896 -1.16434 2.99318 0.97403 1.02910 -1.09657 -3.11571 -3.12159 1.03401 -0.99337 -1.01237 -3.13995 1.11585 1.04080 -1.08679 -3.11417 -0.01798 3.10753 -3.10496 0.02056 -3.10402 0.02577 -0.01465 3.11513 3.14081 -1.04497 1.04392 -1.01091 1.08650 -3.10779 1.01515 3.11255 -1.08174 3.11342 -0.01688 -0.01302 3.13986 0.00126 3.13596 -3.12836 0.00633 -3.13703 -0.00121 -0.00679 3.12904 -3.14044 0.00696 0.00802 -3.12777 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00003 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00005 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00004 -0.00001 0.00001 0.00003 -0.00003 -0.00004 -0.00005 -0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00000 0.00006 -0.00005 -0.00005 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00027 0.00022 0.00027 0.00009 0.00008 0.00011 -0.00054 -0.00052 -0.00057 0.00058 0.00061 0.00059 -0.00006 -0.00001 0.00004 0.00005 0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00007 0.00008 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00010 -0.00001 -0.00006 -0.00001 -0.00006 -0.00040 -0.00036 -0.00035 -0.00036 -0.00031 -0.00031 -0.00043 -0.00038 -0.00038 0.00009 0.00008 0.00009 0.00003 0.00002 0.00003 0.00009 0.00008 0.00008 0.00008 0.00009 0.00009 0.00010 0.00010 0.00010 0.00009 0.00010 0.00010 -0.00004 -0.00003 0.00002 0.00002 0.00005 0.00007 0.00000 0.00002 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00005 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00004 -0.00001 0.00001 0.00003 -0.00003 -0.00004 -0.00005 -0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00000 0.00006 -0.00005 -0.00005 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00027 0.00022 0.00027 0.00009 0.00008 0.00011 -0.00054 -0.00052 -0.00057 0.00058 0.00061 0.00059 -0.00006 -0.00001 0.00004 0.00005 0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00007 0.00008 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00010 -0.00001 -0.00006 -0.00001 -0.00006 -0.00040 -0.00036 -0.00035 -0.00036 -0.00031 -0.00031 -0.00043 -0.00038 -0.00038 0.00009 0.00008 0.00009 0.00003 0.00002 0.00003 0.00009 0.00008 0.00008 0.00008 0.00009 0.00009 0.00010 0.00010 0.00010 0.00009 0.00010 0.00010 -0.00004 -0.00003 0.00002 0.00002 0.00005 0.00007 0.00000 0.00002 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 3.32433 3.31724 2.65665 2.71413 2.70079 2.71491 2.56986 2.74001 2.55581 2.49785 2.49518 2.57603 2.90196 2.90364 2.91149 2.86647 2.07554 2.06716 2.06521 2.89763 2.06858 2.07101 2.05993 2.05401 2.64756 2.64115 2.89311 2.07251 2.07203 2.63114 2.62665 2.04374 2.06543 2.06789 2.06770 2.62519 2.04272 2.62502 2.04439 2.03757 2.03930 1.84763 1.88429 2.11112 1.91078 2.25543 1.78874 1.79349 1.83937 1.88168 1.97236 1.88271 1.92179 1.95993 1.78177 1.91123 1.89704 2.02254 1.91867 1.92475 1.82407 1.89041 1.91778 1.95181 1.96641 1.91029 1.96793 1.88915 1.89416 1.91810 1.92533 1.86596 1.94682 1.92167 1.88079 1.87917 1.91998 1.91563 2.15365 2.08011 2.04816 1.96225 1.91506 1.90809 1.90822 1.91258 1.85454 2.13339 2.02745 2.12224 2.13318 2.06258 2.08736 1.94379 1.93812 1.93697 1.88174 1.88195 1.87860 2.07817 2.09819 2.10677 2.07086 2.10988 2.10242 1.92492 2.13913 2.21903 2.07857 2.09101 2.11359 2.00675 2.12365 2.15278 -0.66230 -2.66957 1.43708 0.61909 2.77163 -1.40786 0.41996 2.42652 -1.71237 -0.03291 -2.11611 2.08110 -3.04763 -0.01193 1.75812 -2.43991 -0.35101 -1.25449 0.83067 2.91957 0.01370 -3.11390 3.03802 -0.08958 0.00673 -3.12990 -0.00884 3.11795 0.00113 3.13767 -3.11697 1.05606 -1.03089 1.18778 -0.92238 -3.00933 -0.93300 -3.04316 1.15307 0.88239 -2.31482 2.93399 -0.26322 -1.25092 1.83506 -0.35136 1.68991 -2.43283 -2.42676 -0.38548 1.77496 1.65983 -2.58207 -0.42164 3.11594 0.99026 -1.02887 -1.16431 2.99319 0.97406 1.02919 -1.09649 -3.11562 -3.12150 1.03410 -0.99329 -1.01227 -3.13985 1.11595 1.04089 -1.08669 -3.11408 -0.01801 3.10750 -3.10494 0.02058 -3.10397 0.02584 -0.01465 3.11516 3.14086 -1.04492 1.04397 -1.01087 1.08654 -3.10775 1.01519 3.11260 -1.08169 3.11340 -0.01691 -0.01304 3.13984 0.00125 3.13594 -3.12840 0.00629 -3.13703 -0.00119 -0.00678 3.12905 -3.14042 0.00697 0.00804 -3.12775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001439 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.709133e-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 1.7592 1.7554 1.4058 1.4362 1.4292 1.4367 1.3599 1.45 1.3525 1.3218 1.3204 1.3632 1.5356 1.5365 1.5407 1.5169 1.0983 1.0939 1.0929 1.5334 1.0946 1.0959 1.0901 1.0869 1.401 1.3976 1.531 1.0967 1.0965 1.3923 1.39 1.0815 1.093 1.0943 1.0942 1.3892 1.081 1.3891 1.0818 1.0782 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 105.8589 107.9582 120.9584 109.4796 129.226 102.4879 102.7598 105.3857 107.8133 113.0072 107.8695 110.1123 112.2981 102.0908 109.5066 108.693 115.882 109.931 110.2777 104.5118 108.3093 109.8835 111.8332 112.6651 109.4509 112.7541 108.2399 108.5278 109.8989 110.3133 106.9118 111.5439 110.1034 107.761 107.6685 110.0073 109.7578 123.3946 119.1817 117.3511 112.429 109.7251 109.3252 109.3326 109.5826 106.2569 122.234 116.1647 121.5953 122.2223 118.1768 119.5975 111.3712 111.0462 110.98 107.8158 107.8275 107.6361 119.0707 120.2172 120.7089 118.6514 120.8875 120.4599 110.2895 122.5625 127.1424 119.0932 119.8064 121.0996 114.9777 121.6766 123.345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -37.9622 -152.9674 82.3233 35.4661 158.7981 -80.6707 24.093 139.0595 -98.0793 -1.9192 -121.2792 119.2047 -174.6127 -0.6829 100.7304 -139.799 -20.1139 -71.8754 47.5952 167.2803 0.7841 -178.4142 174.0615 -5.1367 0.3857 -179.3304 -0.5059 178.6464 0.064 179.7748 -178.591 60.5062 -59.068 68.056 -52.8468 -172.421 -53.4579 -174.3606 66.0652 50.5602 -132.6234 168.1058 -15.0778 -71.6718 105.1446 -20.1086 96.8454 -139.3708 -139.0227 -22.0686 101.7151 95.126 -147.9199 -24.1362 178.525 56.7332 -58.9552 -66.7119 171.4963 55.8079 58.9632 -62.8286 -178.517 -178.8538 59.2446 -56.9161 -58.0044 -179.906 63.9332 59.6333 -62.2683 -178.4291 -1.0302 178.0486 -177.9008 1.1779 -177.8473 1.4764 -0.8397 178.484 179.9551 -59.8723 59.8123 -57.9206 62.2519 -178.0634 58.1637 178.3362 -61.9791 178.3859 -0.9672 -0.7459 179.901 0.0725 179.6773 -179.2419 0.3629 -179.7389 -0.0691 -0.389 179.2807 -179.9339 0.3987 0.4595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2155.9750614100 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 -0.0468939861 0.000000 5.380401 0.000000 3.048151 6.808597 0.000000 4.588074 6.693068 2.255030 0.000000 4.287345 6.545867 3.668811 2.929366 0.000000 4.221546 5.997722 4.538116 4.072050 1.359895 0.000000 6.186285 6.898742 5.639663 4.226833 2.193438 2.264325 0.000000 3.191744 6.091993 1.405847 1.429194 2.468969 3.373867 4.296457 0.000000 4.083730 7.031527 1.436234 2.355245 4.690757 5.637016 6.398427 2.267753 0.000000 5.070561 7.251973 2.315942 1.436680 4.321183 5.439940 5.641083 2.317931 1.540717 0.000000 4.946810 8.366611 2.412184 3.637481 5.902726 6.900095 7.703999 3.590705 1.516880 2.591351 0.000000 3.461801 6.803762 2.378115 2.397426 1.449956 2.445469 3.605642 1.535631 3.576153 3.537382 4.637585 0.000000 2.772492 4.556856 2.454776 2.431828 2.930011 3.289867 4.389293 1.536538 3.023507 3.204116 4.472313 2.551404 0.000000 6.217214 8.965092 3.790149 4.522841 7.129370 8.153752 8.739280 4.782334 2.539949 3.180156 1.533359 5.977752 5.480599 0.000000 1.759160 4.011138 3.046778 3.751877 3.708967 3.647476 5.241120 2.587196 3.768657 4.369303 5.031198 3.270425 1.401032 6.095639 0.000000 4.041827 4.012193 3.600124 2.732883 3.398691 3.679577 4.155468 2.531500 3.783071 3.508437 5.296092 3.501030 1.397631 6.036273 2.390722 0.000000 7.265927 10.362202 4.958542 5.894640 8.383519 9.429323 10.075951 6.095254 3.902596 4.586145 2.546839 7.141651 6.884962 1.530967 7.395488 7.532567 0.000000 2.682041 2.717127 4.384182 4.858999 4.680143 4.320945 5.817404 3.866664 4.911683 5.445818 6.178818 4.528137 2.438342 7.079237 1.392338 2.773297 8.400937 0.000000 4.540195 2.726759 4.792326 4.115557 4.432883 4.345230 4.845885 3.830848 4.927029 4.777750 6.402725 4.698363 2.440707 7.032397 2.783361 1.389965 8.527750 2.419294 0.000000 5.535612 7.042136 4.508586 3.080698 1.352492 2.214773 1.320388 3.230919 5.260367 4.493916 6.490437 2.532168 3.696743 7.552215 4.713922 3.711500 8.842701 5.558569 4.724840 0.000000 3.985307 1.755409 5.090967 4.988058 4.971555 4.621330 5.631849 4.336681 5.385887 5.599389 6.770625 5.103833 2.801476 7.488504 2.397521 2.390223 8.909540 1.389195 1.389101 5.549625 0.000000 5.444749 6.235541 5.581396 4.646337 2.091379 1.321809 1.363178 4.286749 6.526296 6.069305 7.854430 3.482294 4.114760 9.004750 4.623122 4.079670 10.336981 5.078019 4.578637 2.096844 5.047756 0.000000 3.908872 6.271180 2.068873 2.904035 5.123674 5.887381 6.734568 2.678521 1.098329 2.175741 2.159177 4.138227 2.840906 2.785989 3.389011 3.466455 4.202985 4.316996 4.384756 5.726481 4.730737 6.756185 0.000000 5.868739 8.329710 2.898016 2.061080 4.775355 6.018563 6.041102 3.053822 2.196362 1.093890 2.671245 3.962829 4.180229 3.140504 5.341968 4.510358 4.333830 6.483393 5.811326 4.817941 6.667046 6.609465 3.043918 0.000000 5.654649 7.006419 3.202925 2.080003 4.957242 5.985765 5.985642 3.053893 2.205867 1.092866 3.213057 4.379695 3.516065 3.357058 4.695558 3.432317 4.829741 5.559350 4.534264 4.974169 5.477128 6.474149 2.375023 1.785255 0.000000 4.550119 8.385356 2.615500 4.356428 6.266032 7.126542 8.213904 3.966747 2.130400 3.502030 1.094646 4.915576 4.701611 2.166109 4.957998 5.693437 2.778293 6.073190 6.697957 7.035181 6.845549 8.195755 2.486426 3.702205 4.126017 0.000000 5.388036 9.119154 2.638040 3.700669 5.805443 6.908634 7.613463 3.760736 2.135061 2.796811 1.095930 4.512787 4.929116 2.172326 5.585606 5.793445 2.797877 6.839598 7.014998 6.334617 7.455376 7.848322 3.053711 2.492698 3.611995 1.759906 0.000000 4.277370 7.851307 2.602984 2.556494 2.092162 3.256200 4.022602 2.136008 3.692045 3.525190 4.494619 1.090070 3.469680 5.836655 4.264176 4.354927 6.871083 5.567289 5.636625 2.807318 6.133073 4.146633 4.485366 3.640496 4.490478 4.860126 4.117723 0.000000 2.786421 6.778501 2.625556 3.339413 2.060415 2.513987 4.225274 2.163734 4.011342 4.326655 4.948539 1.086934 2.844071 6.387236 3.075587 4.003100 7.462345 4.320800 5.030094 3.352282 5.144097 3.766825 4.473809 4.795412 5.184121 4.989249 4.869521 1.780655 0.000000 6.778995 9.143634 4.107232 4.269198 7.064672 8.173758 8.470597 4.852742 2.783284 2.844173 2.165444 6.048730 5.608998 1.096725 6.435955 5.966368 2.158325 7.412782 7.008597 7.291399 7.654873 8.894041 3.127651 2.610016 2.845902 3.070997 2.520147 5.843944 6.625978 0.000000 6.116217 8.385390 4.074004 4.823317 7.423038 8.333250 8.986738 4.990003 2.758987 3.516205 2.160143 6.333056 5.383305 1.096472 5.875347 5.839765 2.161335 6.687371 6.661726 7.881698 7.034882 9.174908 2.552363 3.764147 3.448816 2.518229 3.071837 6.369726 6.694531 1.754519 0.000000 4.902612 4.868040 3.830725 2.307360 3.402571 3.947780 3.853082 2.685854 3.831833 3.119858 5.320812 3.623039 2.133189 5.946539 3.367784 1.081501 7.457730 3.854704 2.141628 3.340448 3.372203 4.136711 3.695543 4.008345 2.922287 5.906365 5.709410 4.283674 4.366665 5.684190 5.852005 0.000000 8.179795 10.888938 5.891917 6.623409 9.253319 10.309317 10.841173 6.946231 4.713967 5.239784 3.500262 8.070885 7.648301 2.181286 8.190317 8.161430 1.092981 9.109779 9.088435 9.630107 9.514744 11.160232 4.887159 4.975208 5.288821 3.784080 3.800981 7.817920 8.445248 2.498579 2.503793 8.032976 0.000000 7.624455 11.025420 5.124997 5.986387 8.375261 9.496530 10.066351 6.252473 4.227311 4.750830 2.809593 7.120120 7.243492 2.178207 7.835420 7.941406 1.094281 8.948164 9.045802 8.787597 9.489415 10.393386 4.765281 4.268909 5.142551 3.133303 2.615679 6.688643 7.468922 2.521961 3.077356 7.790074 1.767463 0.000000 7.042139 10.403793 5.102258 6.399135 8.685999 9.639587 10.511208 6.364190 4.214153 5.186255 2.808079 7.369227 7.072647 2.177299 7.382652 7.849166 1.094177 8.356602 8.780853 9.290387 8.996490 10.640641 4.409053 5.064552 5.502950 2.593231 3.156843 7.159984 7.535002 3.074567 2.522784 7.916936 1.767511 1.766406 0.000000 2.787748 2.859402 5.080539 5.835389 5.481186 4.976707 6.663191 4.735385 5.667815 6.370997 6.804820 5.275650 3.414231 7.723506 2.149888 3.854229 8.954280 1.080962 3.399718 6.455641 2.152225 5.782881 5.040477 7.392851 6.522945 6.542504 7.489701 6.307952 4.879313 8.166881 7.285601 4.935594 9.674756 9.533783 8.789122 0.000000 5.621574 2.871507 5.700544 4.716775 5.105822 5.015440 5.102067 4.686718 5.695032 5.339680 7.166411 5.536399 3.419724 7.650902 3.865155 2.155523 9.168252 3.398882 1.081845 5.146571 2.150262 4.989324 5.146479 6.328023 4.922078 7.550785 7.776135 6.419554 5.967136 7.510853 7.247170 2.479528 9.642740 9.699836 9.498265 4.292909 0.000000 6.081821 7.691748 4.494314 2.756377 2.135791 3.239313 2.150641 3.337378 5.038952 4.039085 6.167797 2.859238 4.076051 7.116531 5.264511 4.039074 8.368493 6.198105 5.182283 1.078235 6.149034 3.155220 5.621111 4.168568 4.507310 6.845278 5.919238 2.803590 3.847883 6.732331 7.534446 3.430395 9.107527 8.243135 8.918127 7.151277 5.537174 0.000000 6.000633 6.205532 6.517946 5.656708 3.131830 2.099965 2.154079 5.239269 7.472809 7.063718 8.826520 4.467870 4.865733 9.973184 5.176763 4.733543 11.322617 5.389484 4.955668 3.137893 5.277009 1.079150 7.617096 7.649869 7.410021 9.119023 8.865730 5.173209 4.609210 9.884860 10.084967 4.882162 12.141255 11.414807 11.594063 5.976605 5.268415 4.168050 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2852600 0.1719001 0.1344474 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= 2.16D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.05D-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= 609 609 609 609 609 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24391833685 -1817.24391834 1 1.811390043109e+03 -8.587978603579e+03 2.803416474709e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.51% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 2.09D+02 5.22D+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= 5.20D+01 1.11D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.35D-01 5.53D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.97D-03 5.86D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 8.88D-06 3.81D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.70D-08 8.98D-06. 50 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.48D-11 4.17D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.37D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 745 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.687 19.403 204.970 12.625 -7.816 202.480 341.096 43.760 299.302 25.700 -24.717 351.209 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96524.600S Thu Sep 16 22:37:52 2021 1.99682657e+00 -4.86284970e-01 -5.15186252e-01 2.56686985e+02 1.94026695e+01 2.04970266e+02 1.26247503e+01 -7.81583389e+00 2.02480488e+02 -2.6898 0.0009 0.0012 0.0014 1.9616 3.3343 24.0784 28.9658 36.4676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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0.000000655 0.000000640 0.000000013 -0.000000896 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 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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/gas/CONF14/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.9750614100 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 -0.0468939861 0.000000 5.380401 0.000000 3.048151 6.808597 0.000000 4.588074 6.693068 2.255030 0.000000 4.287345 6.545867 3.668811 2.929366 0.000000 4.221546 5.997722 4.538116 4.072050 1.359895 0.000000 6.186285 6.898742 5.639663 4.226833 2.193438 2.264325 0.000000 3.191744 6.091993 1.405847 1.429194 2.468969 3.373867 4.296457 0.000000 4.083730 7.031527 1.436234 2.355245 4.690757 5.637016 6.398427 2.267753 0.000000 5.070561 7.251973 2.315942 1.436680 4.321183 5.439940 5.641083 2.317931 1.540717 0.000000 4.946810 8.366611 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2.773297 8.400937 0.000000 4.540195 2.726759 4.792326 4.115557 4.432883 4.345230 4.845885 3.830848 4.927029 4.777750 6.402725 4.698363 2.440707 7.032397 2.783361 1.389965 8.527750 2.419294 0.000000 5.535612 7.042136 4.508586 3.080698 1.352492 2.214773 1.320388 3.230919 5.260367 4.493916 6.490437 2.532168 3.696743 7.552215 4.713922 3.711500 8.842701 5.558569 4.724840 0.000000 3.985307 1.755409 5.090967 4.988058 4.971555 4.621330 5.631849 4.336681 5.385887 5.599389 6.770625 5.103833 2.801476 7.488504 2.397521 2.390223 8.909540 1.389195 1.389101 5.549625 0.000000 5.444749 6.235541 5.581396 4.646337 2.091379 1.321809 1.363178 4.286749 6.526296 6.069305 7.854430 3.482294 4.114760 9.004750 4.623122 4.079670 10.336981 5.078019 4.578637 2.096844 5.047756 0.000000 3.908872 6.271180 2.068873 2.904035 5.123674 5.887381 6.734568 2.678521 1.098329 2.175741 2.159177 4.138227 2.840906 2.785989 3.389011 3.466455 4.202985 4.316996 4.384756 5.726481 4.730737 6.756185 0.000000 5.868739 8.329710 2.898016 2.061080 4.775355 6.018563 6.041102 3.053822 2.196362 1.093890 2.671245 3.962829 4.180229 3.140504 5.341968 4.510358 4.333830 6.483393 5.811326 4.817941 6.667046 6.609465 3.043918 0.000000 5.654649 7.006419 3.202925 2.080003 4.957242 5.985765 5.985642 3.053893 2.205867 1.092866 3.213057 4.379695 3.516065 3.357058 4.695558 3.432317 4.829741 5.559350 4.534264 4.974169 5.477128 6.474149 2.375023 1.785255 0.000000 4.550119 8.385356 2.615500 4.356428 6.266032 7.126542 8.213904 3.966747 2.130400 3.502030 1.094646 4.915576 4.701611 2.166109 4.957998 5.693437 2.778293 6.073190 6.697957 7.035181 6.845549 8.195755 2.486426 3.702205 4.126017 0.000000 5.388036 9.119154 2.638040 3.700669 5.805443 6.908634 7.613463 3.760736 2.135061 2.796811 1.095930 4.512787 4.929116 2.172326 5.585606 5.793445 2.797877 6.839598 7.014998 6.334617 7.455376 7.848322 3.053711 2.492698 3.611995 1.759906 0.000000 4.277370 7.851307 2.602984 2.556494 2.092162 3.256200 4.022602 2.136008 3.692045 3.525190 4.494619 1.090070 3.469680 5.836655 4.264176 4.354927 6.871083 5.567289 5.636625 2.807318 6.133073 4.146633 4.485366 3.640496 4.490478 4.860126 4.117723 0.000000 2.786421 6.778501 2.625556 3.339413 2.060415 2.513987 4.225274 2.163734 4.011342 4.326655 4.948539 1.086934 2.844071 6.387236 3.075587 4.003100 7.462345 4.320800 5.030094 3.352282 5.144097 3.766825 4.473809 4.795412 5.184121 4.989249 4.869521 1.780655 0.000000 6.778995 9.143634 4.107232 4.269198 7.064672 8.173758 8.470597 4.852742 2.783284 2.844173 2.165444 6.048730 5.608998 1.096725 6.435955 5.966368 2.158325 7.412782 7.008597 7.291399 7.654873 8.894041 3.127651 2.610016 2.845902 3.070997 2.520147 5.843944 6.625978 0.000000 6.116217 8.385390 4.074004 4.823317 7.423038 8.333250 8.986738 4.990003 2.758987 3.516205 2.160143 6.333056 5.383305 1.096472 5.875347 5.839765 2.161335 6.687371 6.661726 7.881698 7.034882 9.174908 2.552363 3.764147 3.448816 2.518229 3.071837 6.369726 6.694531 1.754519 0.000000 4.902612 4.868040 3.830725 2.307360 3.402571 3.947780 3.853082 2.685854 3.831833 3.119858 5.320812 3.623039 2.133189 5.946539 3.367784 1.081501 7.457730 3.854704 2.141628 3.340448 3.372203 4.136711 3.695543 4.008345 2.922287 5.906365 5.709410 4.283674 4.366665 5.684190 5.852005 0.000000 8.179795 10.888938 5.891917 6.623409 9.253319 10.309317 10.841173 6.946231 4.713967 5.239784 3.500262 8.070885 7.648301 2.181286 8.190317 8.161430 1.092981 9.109779 9.088435 9.630107 9.514744 11.160232 4.887159 4.975208 5.288821 3.784080 3.800981 7.817920 8.445248 2.498579 2.503793 8.032976 0.000000 7.624455 11.025420 5.124997 5.986387 8.375261 9.496530 10.066351 6.252473 4.227311 4.750830 2.809593 7.120120 7.243492 2.178207 7.835420 7.941406 1.094281 8.948164 9.045802 8.787597 9.489415 10.393386 4.765281 4.268909 5.142551 3.133303 2.615679 6.688643 7.468922 2.521961 3.077356 7.790074 1.767463 0.000000 7.042139 10.403793 5.102258 6.399135 8.685999 9.639587 10.511208 6.364190 4.214153 5.186255 2.808079 7.369227 7.072647 2.177299 7.382652 7.849166 1.094177 8.356602 8.780853 9.290387 8.996490 10.640641 4.409053 5.064552 5.502950 2.593231 3.156843 7.159984 7.535002 3.074567 2.522784 7.916936 1.767511 1.766406 0.000000 2.787748 2.859402 5.080539 5.835389 5.481186 4.976707 6.663191 4.735385 5.667815 6.370997 6.804820 5.275650 3.414231 7.723506 2.149888 3.854229 8.954280 1.080962 3.399718 6.455641 2.152225 5.782881 5.040477 7.392851 6.522945 6.542504 7.489701 6.307952 4.879313 8.166881 7.285601 4.935594 9.674756 9.533783 8.789122 0.000000 5.621574 2.871507 5.700544 4.716775 5.105822 5.015440 5.102067 4.686718 5.695032 5.339680 7.166411 5.536399 3.419724 7.650902 3.865155 2.155523 9.168252 3.398882 1.081845 5.146571 2.150262 4.989324 5.146479 6.328023 4.922078 7.550785 7.776135 6.419554 5.967136 7.510853 7.247170 2.479528 9.642740 9.699836 9.498265 4.292909 0.000000 6.081821 7.691748 4.494314 2.756377 2.135791 3.239313 2.150641 3.337378 5.038952 4.039085 6.167797 2.859238 4.076051 7.116531 5.264511 4.039074 8.368493 6.198105 5.182283 1.078235 6.149034 3.155220 5.621111 4.168568 4.507310 6.845278 5.919238 2.803590 3.847883 6.732331 7.534446 3.430395 9.107527 8.243135 8.918127 7.151277 5.537174 0.000000 6.000633 6.205532 6.517946 5.656708 3.131830 2.099965 2.154079 5.239269 7.472809 7.063718 8.826520 4.467870 4.865733 9.973184 5.176763 4.733543 11.322617 5.389484 4.955668 3.137893 5.277009 1.079150 7.617096 7.649869 7.410021 9.119023 8.865730 5.173209 4.609210 9.884860 10.084967 4.882162 12.141255 11.414807 11.594063 5.976605 5.268415 4.168050 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2852600 0.1719001 0.1344474 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= 2.16D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.05D-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= 609 609 609 609 609 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24391833676 -1817.24391834 1 1.811390042353e+03 -8.587978602782e+03 2.803416474668e+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. PT695.800S Thu Sep 16 22:38:23 2021 GINC-CIBELES2-308 PAULAPLA 16-Sep-2021 0 Wavefunction propiconazole_RS CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2439183 RMSD=7.567e-09 Dipole=-1.0626491,-1.478925,1.0829423 Quadrupole=4.3018221,-7.1995125,2.8976903,3.1138511,-2.4820194,-2.5706255 PG=C01 [X(C15H17Cl2N3O2)] 0 0.4001745884 -1.3815625035 -2.3793131329 0 4.8432268859 0.1141554426 0.2609199701 0 -1.8099461452 -1.2249437881 -0.2859763336 0 -1.7717865079 0.4502930344 1.2230910513 0 -1.1960445734 2.3310992302 -0.9476867951 0 -0.1636224842 2.7509785355 -1.7268653096 0 -0.6348705579 4.288823105 -0.1330884123 0 -1.2409477043 0.0363995497 -0.0376617201 0 -1.8571723394 -1.8913722084 0.9854055112 0 -2.1591797341 -0.7275538204 1.9487998773 0 -2.8932554166 -2.9983012467 0.9388804575 0 -1.7612765834 1.0056448093 -1.1091025955 0 0.2940751088 0.0017286551 0.0210947206 0 -2.9801289323 -3.7848990266 2.252237976 0 1.090505168 -0.5891219302 -0.9685946318 0 0.9503205357 0.6426921859 1.0755521324 0 -4.0078986736 -4.9177662306 2.1877255307 0 2.4807961022 -0.5640774757 -0.8973966552 0 2.3364936928 0.6884873194 1.1673657505 0 -1.4517474142 3.2601982602 0.0013265811 0 3.0903726667 0.076237967 0.1741796949 0 0.1311640359 3.9273841151 -1.2011746873 0 -0.8642472194 -2.3082071918 1.2014478385 0 -3.2265047818 -0.6549745986 2.177150529 0 -1.5914175305 -0.7937612694 2.8802600048 0 -2.636521193 -3.6735473501 0.1164568065 0 -3.865662286 -2.5551345068 0.6957958642 0 -2.8467386957 1.0475962543 -1.0181965561 0 -1.4889932625 0.64730997 -2.0984883442 0 -3.2390763319 -3.106101803 3.0738128877 0 -1.9933751175 -4.1972457163 2.4941824788 0 0.3485458288 1.1249058154 1.8338280308 0 -4.0550638025 -5.4669768854 3.131520982 0 -5.0086558067 -4.5288844029 1.9762850749 0 -3.7556005122 -5.6310770508 1.3973097549 0 3.0736986591 -1.0284980288 -1.6728053638 0 2.8221114556 1.1952485966 1.9906255868 0 -2.2159551993 3.1293042056 0.7506225888 0 0.9193083514 4.5458574401 -1.6022775862 Gaussian 16 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF14/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RS CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.9750614100 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 -0.0468939861 0.000000 5.380401 0.000000 3.048151 6.808597 0.000000 4.588074 6.693068 2.255030 0.000000 4.287345 6.545867 3.668811 2.929366 0.000000 4.221546 5.997722 4.538116 4.072050 1.359895 0.000000 6.186285 6.898742 5.639663 4.226833 2.193438 2.264325 0.000000 3.191744 6.091993 1.405847 1.429194 2.468969 3.373867 4.296457 0.000000 4.083730 7.031527 1.436234 2.355245 4.690757 5.637016 6.398427 2.267753 0.000000 5.070561 7.251973 2.315942 1.436680 4.321183 5.439940 5.641083 2.317931 1.540717 0.000000 4.946810 8.366611 2.412184 3.637481 5.902726 6.900095 7.703999 3.590705 1.516880 2.591351 0.000000 3.461801 6.803762 2.378115 2.397426 1.449956 2.445469 3.605642 1.535631 3.576153 3.537382 4.637585 0.000000 2.772492 4.556856 2.454776 2.431828 2.930011 3.289867 4.389293 1.536538 3.023507 3.204116 4.472313 2.551404 0.000000 6.217214 8.965092 3.790149 4.522841 7.129370 8.153752 8.739280 4.782334 2.539949 3.180156 1.533359 5.977752 5.480599 0.000000 1.759160 4.011138 3.046778 3.751877 3.708967 3.647476 5.241120 2.587196 3.768657 4.369303 5.031198 3.270425 1.401032 6.095639 0.000000 4.041827 4.012193 3.600124 2.732883 3.398691 3.679577 4.155468 2.531500 3.783071 3.508437 5.296092 3.501030 1.397631 6.036273 2.390722 0.000000 7.265927 10.362202 4.958542 5.894640 8.383519 9.429323 10.075951 6.095254 3.902596 4.586145 2.546839 7.141651 6.884962 1.530967 7.395488 7.532567 0.000000 2.682041 2.717127 4.384182 4.858999 4.680143 4.320945 5.817404 3.866664 4.911683 5.445818 6.178818 4.528137 2.438342 7.079237 1.392338 2.773297 8.400937 0.000000 4.540195 2.726759 4.792326 4.115557 4.432883 4.345230 4.845885 3.830848 4.927029 4.777750 6.402725 4.698363 2.440707 7.032397 2.783361 1.389965 8.527750 2.419294 0.000000 5.535612 7.042136 4.508586 3.080698 1.352492 2.214773 1.320388 3.230919 5.260367 4.493916 6.490437 2.532168 3.696743 7.552215 4.713922 3.711500 8.842701 5.558569 4.724840 0.000000 3.985307 1.755409 5.090967 4.988058 4.971555 4.621330 5.631849 4.336681 5.385887 5.599389 6.770625 5.103833 2.801476 7.488504 2.397521 2.390223 8.909540 1.389195 1.389101 5.549625 0.000000 5.444749 6.235541 5.581396 4.646337 2.091379 1.321809 1.363178 4.286749 6.526296 6.069305 7.854430 3.482294 4.114760 9.004750 4.623122 4.079670 10.336981 5.078019 4.578637 2.096844 5.047756 0.000000 3.908872 6.271180 2.068873 2.904035 5.123674 5.887381 6.734568 2.678521 1.098329 2.175741 2.159177 4.138227 2.840906 2.785989 3.389011 3.466455 4.202985 4.316996 4.384756 5.726481 4.730737 6.756185 0.000000 5.868739 8.329710 2.898016 2.061080 4.775355 6.018563 6.041102 3.053822 2.196362 1.093890 2.671245 3.962829 4.180229 3.140504 5.341968 4.510358 4.333830 6.483393 5.811326 4.817941 6.667046 6.609465 3.043918 0.000000 5.654649 7.006419 3.202925 2.080003 4.957242 5.985765 5.985642 3.053893 2.205867 1.092866 3.213057 4.379695 3.516065 3.357058 4.695558 3.432317 4.829741 5.559350 4.534264 4.974169 5.477128 6.474149 2.375023 1.785255 0.000000 4.550119 8.385356 2.615500 4.356428 6.266032 7.126542 8.213904 3.966747 2.130400 3.502030 1.094646 4.915576 4.701611 2.166109 4.957998 5.693437 2.778293 6.073190 6.697957 7.035181 6.845549 8.195755 2.486426 3.702205 4.126017 0.000000 5.388036 9.119154 2.638040 3.700669 5.805443 6.908634 7.613463 3.760736 2.135061 2.796811 1.095930 4.512787 4.929116 2.172326 5.585606 5.793445 2.797877 6.839598 7.014998 6.334617 7.455376 7.848322 3.053711 2.492698 3.611995 1.759906 0.000000 4.277370 7.851307 2.602984 2.556494 2.092162 3.256200 4.022602 2.136008 3.692045 3.525190 4.494619 1.090070 3.469680 5.836655 4.264176 4.354927 6.871083 5.567289 5.636625 2.807318 6.133073 4.146633 4.485366 3.640496 4.490478 4.860126 4.117723 0.000000 2.786421 6.778501 2.625556 3.339413 2.060415 2.513987 4.225274 2.163734 4.011342 4.326655 4.948539 1.086934 2.844071 6.387236 3.075587 4.003100 7.462345 4.320800 5.030094 3.352282 5.144097 3.766825 4.473809 4.795412 5.184121 4.989249 4.869521 1.780655 0.000000 6.778995 9.143634 4.107232 4.269198 7.064672 8.173758 8.470597 4.852742 2.783284 2.844173 2.165444 6.048730 5.608998 1.096725 6.435955 5.966368 2.158325 7.412782 7.008597 7.291399 7.654873 8.894041 3.127651 2.610016 2.845902 3.070997 2.520147 5.843944 6.625978 0.000000 6.116217 8.385390 4.074004 4.823317 7.423038 8.333250 8.986738 4.990003 2.758987 3.516205 2.160143 6.333056 5.383305 1.096472 5.875347 5.839765 2.161335 6.687371 6.661726 7.881698 7.034882 9.174908 2.552363 3.764147 3.448816 2.518229 3.071837 6.369726 6.694531 1.754519 0.000000 4.902612 4.868040 3.830725 2.307360 3.402571 3.947780 3.853082 2.685854 3.831833 3.119858 5.320812 3.623039 2.133189 5.946539 3.367784 1.081501 7.457730 3.854704 2.141628 3.340448 3.372203 4.136711 3.695543 4.008345 2.922287 5.906365 5.709410 4.283674 4.366665 5.684190 5.852005 0.000000 8.179795 10.888938 5.891917 6.623409 9.253319 10.309317 10.841173 6.946231 4.713967 5.239784 3.500262 8.070885 7.648301 2.181286 8.190317 8.161430 1.092981 9.109779 9.088435 9.630107 9.514744 11.160232 4.887159 4.975208 5.288821 3.784080 3.800981 7.817920 8.445248 2.498579 2.503793 8.032976 0.000000 7.624455 11.025420 5.124997 5.986387 8.375261 9.496530 10.066351 6.252473 4.227311 4.750830 2.809593 7.120120 7.243492 2.178207 7.835420 7.941406 1.094281 8.948164 9.045802 8.787597 9.489415 10.393386 4.765281 4.268909 5.142551 3.133303 2.615679 6.688643 7.468922 2.521961 3.077356 7.790074 1.767463 0.000000 7.042139 10.403793 5.102258 6.399135 8.685999 9.639587 10.511208 6.364190 4.214153 5.186255 2.808079 7.369227 7.072647 2.177299 7.382652 7.849166 1.094177 8.356602 8.780853 9.290387 8.996490 10.640641 4.409053 5.064552 5.502950 2.593231 3.156843 7.159984 7.535002 3.074567 2.522784 7.916936 1.767511 1.766406 0.000000 2.787748 2.859402 5.080539 5.835389 5.481186 4.976707 6.663191 4.735385 5.667815 6.370997 6.804820 5.275650 3.414231 7.723506 2.149888 3.854229 8.954280 1.080962 3.399718 6.455641 2.152225 5.782881 5.040477 7.392851 6.522945 6.542504 7.489701 6.307952 4.879313 8.166881 7.285601 4.935594 9.674756 9.533783 8.789122 0.000000 5.621574 2.871507 5.700544 4.716775 5.105822 5.015440 5.102067 4.686718 5.695032 5.339680 7.166411 5.536399 3.419724 7.650902 3.865155 2.155523 9.168252 3.398882 1.081845 5.146571 2.150262 4.989324 5.146479 6.328023 4.922078 7.550785 7.776135 6.419554 5.967136 7.510853 7.247170 2.479528 9.642740 9.699836 9.498265 4.292909 0.000000 6.081821 7.691748 4.494314 2.756377 2.135791 3.239313 2.150641 3.337378 5.038952 4.039085 6.167797 2.859238 4.076051 7.116531 5.264511 4.039074 8.368493 6.198105 5.182283 1.078235 6.149034 3.155220 5.621111 4.168568 4.507310 6.845278 5.919238 2.803590 3.847883 6.732331 7.534446 3.430395 9.107527 8.243135 8.918127 7.151277 5.537174 0.000000 6.000633 6.205532 6.517946 5.656708 3.131830 2.099965 2.154079 5.239269 7.472809 7.063718 8.826520 4.467870 4.865733 9.973184 5.176763 4.733543 11.322617 5.389484 4.955668 3.137893 5.277009 1.079150 7.617096 7.649869 7.410021 9.119023 8.865730 5.173209 4.609210 9.884860 10.084967 4.882162 12.141255 11.414807 11.594063 5.976605 5.268415 4.168050 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2852600 0.1719001 0.1344474 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= 2.16D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.05D-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= 609 609 609 609 609 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24391833676 -1817.24391834 1 1.811390042353e+03 -8.587978602782e+03 2.803416474668e+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 4.9774 249.09 0.0028 0.000 87 90 -0.41027 89 90 -0.16117 89 91 0.52786 -1817.06100065 2 Singlet-A 5.4135 229.03 0.0387 0.000 87 90 -0.14434 87 91 0.15431 88 90 -0.42071 89 90 0.50729 89 91 0.11718 3 Singlet-A 5.5396 223.81 0.0112 0.000 87 91 -0.11480 88 90 -0.33220 88 91 0.54327 89 90 -0.18133 89 91 -0.19670 4 Singlet-A 5.5748 222.40 0.0439 0.000 87 91 0.27298 88 90 0.42264 88 91 0.39754 89 90 0.28125 5 Singlet-A 5.8205 213.01 0.0012 0.000 89 92 0.42079 89 93 0.47180 89 94 -0.25475 6 Singlet-A 5.8677 211.30 0.0007 0.000 85 90 0.16916 86 90 0.66704 7 Singlet-A 5.9271 209.18 0.0154 0.000 83 90 -0.12039 84 90 0.15091 85 90 0.45230 86 91 0.44503 87 90 -0.13446 8 Singlet-A 5.9374 208.82 0.0012 0.000 83 90 0.10076 84 90 -0.12007 85 90 -0.41000 86 90 0.19003 86 91 0.50436 9 Singlet-A 6.0055 206.45 0.0253 0.000 83 91 -0.13692 84 91 0.12730 85 91 0.54677 86 92 0.23405 87 91 -0.21831 89 90 0.10213 89 92 -0.10013 10 Singlet-A 6.0221 205.88 0.0116 0.000 85 91 -0.23399 86 91 0.15376 86 92 0.46692 86 93 -0.18684 86 94 0.17349 86 96 0.10911 87 91 0.10902 89 92 -0.20905 89 93 0.14983 89 94 -0.10377 PT41159.300S Thu Sep 16 23:07:04 2021 GINC-CIBELES2-308 PAULAPLA 16-Sep-2021 0 Electronic spectrum propiconazole_RS CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2439183 RMSD=7.520e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.4001745884 -1.3815625035 -2.3793131329 0 4.8432268859 0.1141554426 0.2609199701 0 -1.8099461452 -1.2249437881 -0.2859763336 0 -1.7717865079 0.4502930344 1.2230910513 0 -1.1960445734 2.3310992302 -0.9476867951 0 -0.1636224842 2.7509785355 -1.7268653096 0 -0.6348705579 4.288823105 -0.1330884123 0 -1.2409477043 0.0363995497 -0.0376617201 0 -1.8571723394 -1.8913722084 0.9854055112 0 -2.1591797341 -0.7275538204 1.9487998773 0 -2.8932554166 -2.9983012467 0.9388804575 0 -1.7612765834 1.0056448093 -1.1091025955 0 0.2940751088 0.0017286551 0.0210947206 0 -2.9801289323 -3.7848990266 2.252237976 0 1.090505168 -0.5891219302 -0.9685946318 0 0.9503205357 0.6426921859 1.0755521324 0 -4.0078986736 -4.9177662306 2.1877255307 0 2.4807961022 -0.5640774757 -0.8973966552 0 2.3364936928 0.6884873194 1.1673657505 0 -1.4517474142 3.2601982602 0.0013265811 0 3.0903726667 0.076237967 0.1741796949 0 0.1311640359 3.9273841151 -1.2011746873 0 -0.8642472194 -2.3082071918 1.2014478385 0 -3.2265047818 -0.6549745986 2.177150529 0 -1.5914175305 -0.7937612694 2.8802600048 0 -2.636521193 -3.6735473501 0.1164568065 0 -3.865662286 -2.5551345068 0.6957958642 0 -2.8467386957 1.0475962543 -1.0181965561 0 -1.4889932625 0.64730997 -2.0984883442 0 -3.2390763319 -3.106101803 3.0738128877 0 -1.9933751175 -4.1972457163 2.4941824788 0 0.3485458288 1.1249058154 1.8338280308 0 -4.0550638025 -5.4669768854 3.131520982 0 -5.0086558067 -4.5288844029 1.9762850749 0 -3.7556005122 -5.6310770508 1.3973097549 0 3.0736986591 -1.0284980288 -1.6728053638 0 2.8221114556 1.1952485966 1.9906255868 0 -2.2159551993 3.1293042056 0.7506225888 0 0.9193083514 4.5458574401 -1.6022775862 Gaussian 16 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF14/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2155.9750614100 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 -0.0468939861 0.000000 5.380401 0.000000 3.048151 6.808597 0.000000 4.588074 6.693068 2.255030 0.000000 4.287345 6.545867 3.668811 2.929366 0.000000 4.221546 5.997722 4.538116 4.072050 1.359895 0.000000 6.186285 6.898742 5.639663 4.226833 2.193438 2.264325 0.000000 3.191744 6.091993 1.405847 1.429194 2.468969 3.373867 4.296457 0.000000 4.083730 7.031527 1.436234 2.355245 4.690757 5.637016 6.398427 2.267753 0.000000 5.070561 7.251973 2.315942 1.436680 4.321183 5.439940 5.641083 2.317931 1.540717 0.000000 4.946810 8.366611 2.412184 3.637481 5.902726 6.900095 7.703999 3.590705 1.516880 2.591351 0.000000 3.461801 6.803762 2.378115 2.397426 1.449956 2.445469 3.605642 1.535631 3.576153 3.537382 4.637585 0.000000 2.772492 4.556856 2.454776 2.431828 2.930011 3.289867 4.389293 1.536538 3.023507 3.204116 4.472313 2.551404 0.000000 6.217214 8.965092 3.790149 4.522841 7.129370 8.153752 8.739280 4.782334 2.539949 3.180156 1.533359 5.977752 5.480599 0.000000 1.759160 4.011138 3.046778 3.751877 3.708967 3.647476 5.241120 2.587196 3.768657 4.369303 5.031198 3.270425 1.401032 6.095639 0.000000 4.041827 4.012193 3.600124 2.732883 3.398691 3.679577 4.155468 2.531500 3.783071 3.508437 5.296092 3.501030 1.397631 6.036273 2.390722 0.000000 7.265927 10.362202 4.958542 5.894640 8.383519 9.429323 10.075951 6.095254 3.902596 4.586145 2.546839 7.141651 6.884962 1.530967 7.395488 7.532567 0.000000 2.682041 2.717127 4.384182 4.858999 4.680143 4.320945 5.817404 3.866664 4.911683 5.445818 6.178818 4.528137 2.438342 7.079237 1.392338 2.773297 8.400937 0.000000 4.540195 2.726759 4.792326 4.115557 4.432883 4.345230 4.845885 3.830848 4.927029 4.777750 6.402725 4.698363 2.440707 7.032397 2.783361 1.389965 8.527750 2.419294 0.000000 5.535612 7.042136 4.508586 3.080698 1.352492 2.214773 1.320388 3.230919 5.260367 4.493916 6.490437 2.532168 3.696743 7.552215 4.713922 3.711500 8.842701 5.558569 4.724840 0.000000 3.985307 1.755409 5.090967 4.988058 4.971555 4.621330 5.631849 4.336681 5.385887 5.599389 6.770625 5.103833 2.801476 7.488504 2.397521 2.390223 8.909540 1.389195 1.389101 5.549625 0.000000 5.444749 6.235541 5.581396 4.646337 2.091379 1.321809 1.363178 4.286749 6.526296 6.069305 7.854430 3.482294 4.114760 9.004750 4.623122 4.079670 10.336981 5.078019 4.578637 2.096844 5.047756 0.000000 3.908872 6.271180 2.068873 2.904035 5.123674 5.887381 6.734568 2.678521 1.098329 2.175741 2.159177 4.138227 2.840906 2.785989 3.389011 3.466455 4.202985 4.316996 4.384756 5.726481 4.730737 6.756185 0.000000 5.868739 8.329710 2.898016 2.061080 4.775355 6.018563 6.041102 3.053822 2.196362 1.093890 2.671245 3.962829 4.180229 3.140504 5.341968 4.510358 4.333830 6.483393 5.811326 4.817941 6.667046 6.609465 3.043918 0.000000 5.654649 7.006419 3.202925 2.080003 4.957242 5.985765 5.985642 3.053893 2.205867 1.092866 3.213057 4.379695 3.516065 3.357058 4.695558 3.432317 4.829741 5.559350 4.534264 4.974169 5.477128 6.474149 2.375023 1.785255 0.000000 4.550119 8.385356 2.615500 4.356428 6.266032 7.126542 8.213904 3.966747 2.130400 3.502030 1.094646 4.915576 4.701611 2.166109 4.957998 5.693437 2.778293 6.073190 6.697957 7.035181 6.845549 8.195755 2.486426 3.702205 4.126017 0.000000 5.388036 9.119154 2.638040 3.700669 5.805443 6.908634 7.613463 3.760736 2.135061 2.796811 1.095930 4.512787 4.929116 2.172326 5.585606 5.793445 2.797877 6.839598 7.014998 6.334617 7.455376 7.848322 3.053711 2.492698 3.611995 1.759906 0.000000 4.277370 7.851307 2.602984 2.556494 2.092162 3.256200 4.022602 2.136008 3.692045 3.525190 4.494619 1.090070 3.469680 5.836655 4.264176 4.354927 6.871083 5.567289 5.636625 2.807318 6.133073 4.146633 4.485366 3.640496 4.490478 4.860126 4.117723 0.000000 2.786421 6.778501 2.625556 3.339413 2.060415 2.513987 4.225274 2.163734 4.011342 4.326655 4.948539 1.086934 2.844071 6.387236 3.075587 4.003100 7.462345 4.320800 5.030094 3.352282 5.144097 3.766825 4.473809 4.795412 5.184121 4.989249 4.869521 1.780655 0.000000 6.778995 9.143634 4.107232 4.269198 7.064672 8.173758 8.470597 4.852742 2.783284 2.844173 2.165444 6.048730 5.608998 1.096725 6.435955 5.966368 2.158325 7.412782 7.008597 7.291399 7.654873 8.894041 3.127651 2.610016 2.845902 3.070997 2.520147 5.843944 6.625978 0.000000 6.116217 8.385390 4.074004 4.823317 7.423038 8.333250 8.986738 4.990003 2.758987 3.516205 2.160143 6.333056 5.383305 1.096472 5.875347 5.839765 2.161335 6.687371 6.661726 7.881698 7.034882 9.174908 2.552363 3.764147 3.448816 2.518229 3.071837 6.369726 6.694531 1.754519 0.000000 4.902612 4.868040 3.830725 2.307360 3.402571 3.947780 3.853082 2.685854 3.831833 3.119858 5.320812 3.623039 2.133189 5.946539 3.367784 1.081501 7.457730 3.854704 2.141628 3.340448 3.372203 4.136711 3.695543 4.008345 2.922287 5.906365 5.709410 4.283674 4.366665 5.684190 5.852005 0.000000 8.179795 10.888938 5.891917 6.623409 9.253319 10.309317 10.841173 6.946231 4.713967 5.239784 3.500262 8.070885 7.648301 2.181286 8.190317 8.161430 1.092981 9.109779 9.088435 9.630107 9.514744 11.160232 4.887159 4.975208 5.288821 3.784080 3.800981 7.817920 8.445248 2.498579 2.503793 8.032976 0.000000 7.624455 11.025420 5.124997 5.986387 8.375261 9.496530 10.066351 6.252473 4.227311 4.750830 2.809593 7.120120 7.243492 2.178207 7.835420 7.941406 1.094281 8.948164 9.045802 8.787597 9.489415 10.393386 4.765281 4.268909 5.142551 3.133303 2.615679 6.688643 7.468922 2.521961 3.077356 7.790074 1.767463 0.000000 7.042139 10.403793 5.102258 6.399135 8.685999 9.639587 10.511208 6.364190 4.214153 5.186255 2.808079 7.369227 7.072647 2.177299 7.382652 7.849166 1.094177 8.356602 8.780853 9.290387 8.996490 10.640641 4.409053 5.064552 5.502950 2.593231 3.156843 7.159984 7.535002 3.074567 2.522784 7.916936 1.767511 1.766406 0.000000 2.787748 2.859402 5.080539 5.835389 5.481186 4.976707 6.663191 4.735385 5.667815 6.370997 6.804820 5.275650 3.414231 7.723506 2.149888 3.854229 8.954280 1.080962 3.399718 6.455641 2.152225 5.782881 5.040477 7.392851 6.522945 6.542504 7.489701 6.307952 4.879313 8.166881 7.285601 4.935594 9.674756 9.533783 8.789122 0.000000 5.621574 2.871507 5.700544 4.716775 5.105822 5.015440 5.102067 4.686718 5.695032 5.339680 7.166411 5.536399 3.419724 7.650902 3.865155 2.155523 9.168252 3.398882 1.081845 5.146571 2.150262 4.989324 5.146479 6.328023 4.922078 7.550785 7.776135 6.419554 5.967136 7.510853 7.247170 2.479528 9.642740 9.699836 9.498265 4.292909 0.000000 6.081821 7.691748 4.494314 2.756377 2.135791 3.239313 2.150641 3.337378 5.038952 4.039085 6.167797 2.859238 4.076051 7.116531 5.264511 4.039074 8.368493 6.198105 5.182283 1.078235 6.149034 3.155220 5.621111 4.168568 4.507310 6.845278 5.919238 2.803590 3.847883 6.732331 7.534446 3.430395 9.107527 8.243135 8.918127 7.151277 5.537174 0.000000 6.000633 6.205532 6.517946 5.656708 3.131830 2.099965 2.154079 5.239269 7.472809 7.063718 8.826520 4.467870 4.865733 9.973184 5.176763 4.733543 11.322617 5.389484 4.955668 3.137893 5.277009 1.079150 7.617096 7.649869 7.410021 9.119023 8.865730 5.173209 4.609210 9.884860 10.084967 4.882162 12.141255 11.414807 11.594063 5.976605 5.268415 4.168050 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2852600 0.1719001 0.1344474 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= 1.24D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.97D-07 NBFU= 1023 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1122 1122 1122 1122 1122 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24834619814 -1817.31572560515 -0.067379407005 -1817.31548465210 0.000240953052 -1817.31623550112 -0.000750849022 -1817.31626313043 -0.000027629308 -1817.31627135543 -0.000008225002 -1817.31627292120 -0.000001565768 -1817.31627298527 -0.000000064072 -1817.31627299589 -0.000000010620 -1817.31627299704 -0.000000001152 -1817.31627299676 0.000000000275 -1817.31627299724 -0.000000000472 -1817.31627299696 0.000000000280 -1817.31627300 13 1.811068396402e+03 -8.588120302614e+03 2.803807465792e+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. PT41466.900S Thu Sep 16 23:35:54 2021 GINC-CIBELES2-308 PAULAPLA 16-Sep-2021 0 Single Point propiconazole_RS CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.316273 RMSD=2.474e-09 Dipole=-1.0558154,-1.4390279,1.0510028 Quadrupole=4.1434332,-6.9780987,2.8346655,2.9660717,-2.3882049,-2.4767079 PG=C01 [X(C15H17Cl2N3O2)] 0 0.4001745884 -1.3815625035 -2.3793131329 0 4.8432268859 0.1141554426 0.2609199701 0 -1.8099461452 -1.2249437881 -0.2859763336 0 -1.7717865079 0.4502930344 1.2230910513 0 -1.1960445734 2.3310992302 -0.9476867951 0 -0.1636224842 2.7509785355 -1.7268653096 0 -0.6348705579 4.288823105 -0.1330884123 0 -1.2409477043 0.0363995497 -0.0376617201 0 -1.8571723394 -1.8913722084 0.9854055112 0 -2.1591797341 -0.7275538204 1.9487998773 0 -2.8932554166 -2.9983012467 0.9388804575 0 -1.7612765834 1.0056448093 -1.1091025955 0 0.2940751088 0.0017286551 0.0210947206 0 -2.9801289323 -3.7848990266 2.252237976 0 1.090505168 -0.5891219302 -0.9685946318 0 0.9503205357 0.6426921859 1.0755521324 0 -4.0078986736 -4.9177662306 2.1877255307 0 2.4807961022 -0.5640774757 -0.8973966552 0 2.3364936928 0.6884873194 1.1673657505 0 -1.4517474142 3.2601982602 0.0013265811 0 3.0903726667 0.076237967 0.1741796949 0 0.1311640359 3.9273841151 -1.2011746873 0 -0.8642472194 -2.3082071918 1.2014478385 0 -3.2265047818 -0.6549745986 2.177150529 0 -1.5914175305 -0.7937612694 2.8802600048 0 -2.636521193 -3.6735473501 0.1164568065 0 -3.865662286 -2.5551345068 0.6957958642 0 -2.8467386957 1.0475962543 -1.0181965561 0 -1.4889932625 0.64730997 -2.0984883442 0 -3.2390763319 -3.106101803 3.0738128877 0 -1.9933751175 -4.1972457163 2.4941824788 0 0.3485458288 1.1249058154 1.8338280308 0 -4.0550638025 -5.4669768854 3.131520982 0 -5.0086558067 -4.5288844029 1.9762850749 0 -3.7556005122 -5.6310770508 1.3973097549 0 3.0736986591 -1.0284980288 -1.6728053638 0 2.8221114556 1.1952485966 1.9906255868 0 -2.2159551993 3.1293042056 0.7506225888 0 0.9193083514 4.5458574401 -1.6022775862