Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triticonazole_Z CONF11 gas EM64L-G16RevC.01 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 84 84 612 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C17H20ClN3O)] C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609363/Gau-31747.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609363/" chk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF11/opt-b #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 triticonazole_Z CONF11 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 40 41 42 35 16 14 14 14 12 12 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 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 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 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 -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 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7268 1.4025 0.9618 1.3361 1.4376 1.3407 1.3102 1.3095 1.3498 1.5567 1.5336 1.5318 1.5231 1.5188 1.5418 1.5358 1.0911 1.0929 1.5037 1.3356 1.0934 1.0929 1.0876 1.0914 1.0927 1.0909 1.0911 1.091 1.0916 1.0913 1.4597 1.0867 1.3988 1.3979 1.0782 1.3823 1.0832 1.3839 1.0784 1.0786 1.3853 1.0811 1.3855 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.526 120.7317 109.6246 129.3366 102.7525 102.6134 101.6346 109.3124 114.264 109.6783 113.0575 108.6792 114.1767 114.3801 104.5453 102.852 110.8532 110.1776 105.3182 111.9756 110.4914 112.4795 110.4118 106.2416 108.6357 121.6897 129.6745 105.2851 110.5327 112.0969 110.5793 111.8068 106.6133 112.6021 106.511 108.9585 111.5024 109.2043 107.9137 112.9319 109.9699 111.6619 107.055 108.0139 106.9257 112.7668 111.2472 110.3334 108.0966 106.8055 107.3422 130.6265 116.3577 112.9744 117.3171 125.4561 117.2262 110.1765 123.187 126.6362 122.0624 119.1556 118.7785 121.3828 120.8602 117.757 114.8299 121.8062 123.363 119.1821 120.4479 120.3699 119.8039 120.0977 120.0983 119.8766 119.7821 120.3412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -75.9113 42.1974 162.7832 174.6756 0.4694 -98.9144 23.6 139.7703 74.0239 -163.4617 -47.2914 -0.6105 179.5855 -174.169 6.0271 -0.1925 179.4723 0.4532 -179.7513 -0.1594 -179.8184 163.2766 38.7683 -78.9744 47.3985 -77.1097 165.1475 -74.6214 160.8704 43.1276 -37.8218 -160.3713 81.4138 77.7876 -44.7619 -162.9767 -160.7531 76.6974 -41.5175 52.4085 171.9177 -69.5522 -58.218 61.2913 179.8214 177.7277 -62.763 55.767 -64.2954 57.3469 176.3698 51.3175 172.9598 -68.0174 173.3385 -65.0192 54.0036 -150.5678 29.3207 -26.1933 153.6952 92.0253 -88.0862 -70.2456 170.0927 50.9295 166.277 46.6154 -72.5479 53.1 -66.5617 174.2751 22.2063 -97.2309 143.9812 144.4312 24.994 -93.7939 -97.0823 143.4805 24.6926 2.8647 122.271 -119.0982 -177.012 -57.6058 61.025 177.7944 0.3284 -2.3429 -179.8089 -174.2961 5.4287 3.2378 -177.0375 179.9732 0.6552 0.2253 -179.0926 179.887 -0.1917 -0.388 179.5333 0.1041 -179.776 179.4245 -0.4555 0.2212 -179.9512 -179.7024 0.1252 179.8386 -0.2827 -0.2813 179.5975 -179.9973 0.1239 0.1751 -179.7038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 634 A 612 A 969 634 1954.9468024577 42 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= 612 RedAO= T EigKep= 1.02D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.15D-07 NBFU= 608 Berny optimization. local minimum Step number 15 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00346 0.00439 0.00459 0.00498 0.00746 0.00893 0.01209 0.01341 0.01812 0.01868 0.02116 0.02166 0.02200 0.02225 0.02264 0.02282 0.02291 0.02293 0.02305 0.02573 0.02603 0.02713 0.02862 0.02965 0.03363 0.04328 0.04458 0.04723 0.05085 0.05330 0.05378 0.05425 0.05504 0.05627 0.05701 0.05822 0.06126 0.06737 0.07020 0.07214 0.07779 0.08453 0.09021 0.09586 0.10176 0.11200 0.12895 0.14731 0.15213 0.15796 0.15893 0.15998 0.15999 0.16000 0.16000 0.16001 0.16006 0.16014 0.16033 0.16043 0.16071 0.16202 0.16819 0.19910 0.20425 0.22002 0.22852 0.23457 0.23580 0.23973 0.24403 0.25000 0.25324 0.25923 0.27558 0.27895 0.28619 0.29332 0.30012 0.30562 0.30687 0.31805 0.34327 0.34424 0.34483 0.34505 0.34610 0.34640 0.34657 0.34671 0.34680 0.34693 0.34735 0.34987 0.35074 0.35516 0.35666 0.35844 0.35858 0.36123 0.36251 0.36783 0.37148 0.39824 0.41112 0.42149 0.43025 0.45501 0.47080 0.47665 0.48213 0.48580 0.49837 0.53639 0.55105 0.55776 0.59812 0.61031 0.66819 -2.10853435e-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 R42 R43 R44 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 A74 A75 A76 A77 A78 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.32384 2.69974 1.82043 2.56868 2.74237 2.55311 2.49871 2.49914 2.57527 2.96846 2.91908 2.91268 2.89507 2.88857 2.93137 2.91864 2.06433 2.06712 2.85833 2.53396 2.06893 2.06727 2.05441 2.06091 2.06746 2.06568 2.06449 2.06457 2.06710 2.06684 2.76756 2.05393 2.65978 2.65727 2.03690 2.62531 2.04983 2.62819 2.04014 2.03925 2.62952 2.04558 2.62947 2.04583 1.89394 2.10749 1.91077 2.25718 1.79039 1.79325 1.77076 1.90312 1.99509 1.92120 1.97373 1.89643 1.98722 1.99039 1.80472 1.80409 1.94086 1.94108 1.83823 1.95136 1.92087 1.96581 1.92452 1.86396 1.89931 2.11929 2.26430 1.83669 1.92463 1.96535 1.92385 1.95128 1.86312 1.96900 1.85659 1.89650 1.94466 1.89135 1.90448 1.96070 1.91730 1.93462 1.87921 1.88747 1.88197 1.96382 1.93347 1.92117 1.89180 1.87055 1.88004 2.28132 2.02110 1.97886 2.04972 2.18348 2.04995 1.92495 2.13820 2.21991 2.12648 2.07970 2.07687 2.11758 2.10401 2.06153 2.00536 2.12431 2.15351 2.07778 2.10803 2.09738 2.08596 2.10380 2.09343 2.08785 2.08676 2.10858 -1.35578 0.70895 2.81918 3.03062 0.01057 -1.75437 0.38279 2.43108 1.23891 -2.90711 -0.85882 -0.01041 3.11536 -3.01690 0.10888 -0.00768 3.13208 0.00528 -3.11957 0.00173 -3.13799 2.82038 0.65163 -1.43257 0.79345 -1.37531 2.82368 -1.33272 2.78171 0.69751 -0.66740 -2.80789 1.40678 1.34622 -0.79427 -2.86279 -2.81222 1.33048 -0.73804 0.91299 3.00427 -1.20084 -1.01525 1.07603 -3.12907 3.09785 -1.09405 0.98403 -1.13127 0.98948 3.06691 0.88346 3.00421 -1.20154 3.02207 -1.14036 0.93707 -2.57515 0.58947 -0.40846 2.75615 1.67559 -1.44299 -1.22102 2.97517 0.87967 2.92277 0.83577 -1.25973 0.92228 -1.16471 3.02297 0.42687 -1.64757 2.55665 2.55804 0.48360 -1.59536 -1.64488 2.56387 0.48490 -0.00436 2.07060 -2.14323 3.11169 -1.09654 0.97282 3.06633 -0.00370 -0.04693 -3.11696 -2.87827 0.25368 0.19313 -2.95810 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0.00001 0.00002 0.00002 -0.00003 -0.00004 -0.00005 0.00001 -0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00005 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -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 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00033 0.00035 0.00033 0.00003 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00006 -0.00000 -0.00002 -0.00001 0.00005 -0.00001 -0.00005 -0.00004 -0.00007 -0.00005 -0.00005 -0.00007 -0.00005 -0.00004 -0.00006 -0.00001 -0.00003 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00007 0.00008 0.00009 0.00010 0.00011 0.00002 -0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00000 0.00005 0.00007 0.00008 0.00007 0.00009 0.00009 0.00006 0.00008 0.00009 -0.00009 -0.00012 -0.00012 -0.00010 -0.00013 -0.00013 -0.00007 -0.00003 -0.00005 -0.00001 0.00036 0.00036 0.00032 0.00032 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.32386 2.69976 1.82043 2.56868 2.74236 2.55311 2.49871 2.49915 2.57528 2.96843 2.91908 2.91268 2.89506 2.88858 2.93137 2.91863 2.06433 2.06712 2.85833 2.53395 2.06893 2.06726 2.05441 2.06092 2.06746 2.06568 2.06449 2.06457 2.06710 2.06684 2.76756 2.05393 2.65977 2.65727 2.03690 2.62532 2.04983 2.62819 2.04014 2.03925 2.62952 2.04558 2.62947 2.04583 1.89393 2.10747 1.91076 2.25719 1.79039 1.79325 1.77077 1.90313 1.99509 1.92120 1.97373 1.89642 1.98725 1.99037 1.80469 1.80410 1.94086 1.94109 1.83823 1.95137 1.92087 1.96583 1.92452 1.86395 1.89933 2.11930 2.26428 1.83668 1.92461 1.96538 1.92385 1.95129 1.86311 1.96901 1.85659 1.89651 1.94468 1.89134 1.90445 1.96072 1.91730 1.93463 1.87920 1.88746 1.88195 1.96382 1.93348 1.92117 1.89179 1.87054 1.88004 2.28129 2.02111 1.97887 2.04973 2.18347 2.04996 1.92496 2.13823 2.21988 2.12647 2.07970 2.07687 2.11758 2.10401 2.06154 2.00536 2.12431 2.15351 2.07778 2.10802 2.09739 2.08595 2.10379 2.09344 2.08785 2.08675 2.10858 -1.35545 0.70930 2.81951 3.03065 0.01061 -1.75437 0.38283 2.43109 1.23890 -2.90709 -0.85883 -0.01043 3.11534 -3.01689 0.10887 -0.00774 3.13207 0.00526 -3.11958 0.00178 -3.13800 2.82033 0.65158 -1.43264 0.79339 -1.37535 2.82361 -1.33277 2.78167 0.69745 -0.66741 -2.80792 1.40676 1.34622 -0.79429 -2.86279 -2.81223 1.33044 -0.73806 0.91295 3.00423 -1.20089 -1.01529 1.07599 -3.12913 3.09781 -1.09409 0.98398 -1.13128 0.98946 3.06690 0.88346 3.00420 -1.20154 3.02206 -1.14038 0.93707 -2.57509 0.58954 -0.40838 2.75624 1.67568 -1.44288 -1.22100 2.97517 0.87970 2.92277 0.83576 -1.25971 0.92227 -1.16475 3.02297 0.42692 -1.64750 2.55673 2.55811 0.48369 -1.59527 -1.64481 2.56395 0.48499 -0.00445 2.07048 -2.14335 3.11159 -1.09667 0.97268 3.06626 -0.00373 -0.04698 -3.11697 -2.87791 0.25404 0.19345 -2.95778 3.12371 0.00051 -0.00900 -3.13220 -3.13042 0.02381 0.00153 -3.12742 0.00900 -3.13248 3.13224 -0.00925 0.00572 -3.13661 3.13496 -0.00736 3.13920 -0.00141 -0.00250 3.14008 3.13676 -0.00582 -0.00411 3.13650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001604 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.146741e-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 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7589 1.4286 0.9633 1.3593 1.4512 1.351 1.3223 1.3225 1.3628 1.5708 1.5447 1.5413 1.532 1.5286 1.5512 1.5445 1.0924 1.0939 1.5126 1.3409 1.0948 1.0939 1.0871 1.0906 1.0941 1.0931 1.0925 1.0925 1.0939 1.0937 1.4645 1.0869 1.4075 1.4062 1.0779 1.3893 1.0847 1.3908 1.0796 1.0791 1.3915 1.0825 1.3915 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.5145 120.75 109.479 129.3269 102.5816 102.7456 101.4574 109.041 114.3104 110.0768 113.0867 108.6574 113.8595 114.0407 103.403 103.3666 111.203 111.2158 105.3229 111.8047 110.058 112.6329 110.2669 106.7972 108.8227 121.4263 129.7351 105.2345 110.273 112.6063 110.2285 111.8 106.7486 112.8156 106.3746 108.6616 111.4206 108.3664 109.1186 112.34 109.8529 110.8453 107.671 108.1439 107.829 112.5187 110.7797 110.0747 108.3921 107.1743 107.7184 130.7103 115.8005 113.3802 117.4402 125.1044 117.4533 110.2916 122.5101 127.1912 121.8381 119.1579 118.9958 121.3284 120.5509 118.1169 114.8984 121.7142 123.3873 119.0483 120.781 120.1708 119.5165 120.5386 119.9448 119.6248 119.5625 120.8127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 -77.6802 40.62 161.5269 173.6419 0.6057 -100.5182 21.9325 139.2906 70.9844 -166.5649 -49.2067 -0.5967 178.4971 -172.8554 6.2383 -0.4399 179.4548 0.3023 -178.7384 0.099 -179.7937 161.5959 37.3355 -82.0803 45.4612 -78.7992 161.785 -76.3594 159.3802 39.9644 -38.2393 -160.8803 80.6025 77.1325 -45.5084 -164.0256 -161.1282 76.2308 -42.2864 52.3102 172.1317 -68.8029 -58.1693 61.6522 -179.2824 177.4938 -62.6847 56.3807 -64.8172 56.6928 175.7211 50.6185 172.1285 -68.8432 173.1521 -65.338 53.6904 -147.545 33.7739 -23.4031 157.9158 96.004 -82.6771 -69.9593 170.4647 50.4012 167.4623 47.8862 -72.1772 52.843 -66.733 173.2035 24.4576 -94.399 146.4851 146.565 27.7084 -91.4074 -94.2445 146.8988 27.783 -0.2498 118.6367 -122.7982 178.2867 -62.8269 55.7383 175.6876 -0.212 -2.6889 -178.5886 -164.9127 14.5348 11.0656 -169.4868 178.9765 0.0295 -0.5142 -179.4612 -179.3603 1.3628 0.0872 -179.1897 0.5149 -179.4786 179.4636 -0.53 0.3271 -179.7146 179.621 -0.4207 179.863 -0.0806 -0.1435 179.9129 179.7235 -0.3328 -0.235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522168394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.779321 0.000000 8.384428 2.893473 0.000000 7.715919 4.015052 1.336129 0.000000 8.005394 4.222037 2.173387 2.241395 0.000000 9.253714 2.485681 3.826691 4.581041 5.806825 0.000000 8.417339 1.402476 2.479473 3.348440 4.301641 1.556714 0.000000 8.706546 3.678270 4.168398 4.489558 6.171944 1.533563 2.395427 0.000000 6.974957 2.456095 2.894308 3.215480 4.367403 2.404595 1.518841 2.416064 0.000000 7.171699 3.671539 3.914298 3.965583 5.580980 2.440230 2.455152 1.535752 1.503739 0.000000 9.000947 2.330316 1.437611 2.411458 3.574402 2.551366 1.541843 3.055465 2.509917 3.267636 0.000000 9.291222 2.860104 4.996335 5.785878 6.744198 1.531774 2.519308 2.506032 3.015436 3.065586 3.875003 0.000000 10.724338 3.197503 4.349129 5.244841 6.410582 1.523134 2.586900 2.549790 3.789328 3.808935 2.923157 2.482078 0.000000 5.983999 2.868503 3.110487 3.266227 3.885881 3.643547 2.494378 3.730626 1.335585 2.570877 3.294108 4.004534 4.994962 0.000000 4.527229 4.300241 4.236181 4.002009 4.564534 4.898655 3.907637 4.681199 2.540340 3.246767 4.613739 5.123666 6.321222 1.459703 0.000000 8.531239 3.079678 1.340742 2.187725 1.309529 4.729172 3.253245 5.307738 3.690679 4.955800 2.511545 5.679698 5.215314 3.508648 4.556087 0.000000 3.979440 4.997548 4.817871 4.554315 4.496435 6.069404 4.904621 6.009939 3.729330 4.620393 5.485320 6.240339 7.434511 2.441638 1.398841 4.775021 0.000000 3.984738 5.308914 5.177930 4.750528 5.714498 5.319949 4.656142 4.727478 3.144360 3.193163 5.384770 5.497928 6.789844 2.540112 1.397898 5.722667 2.387492 0.000000 7.474345 4.612823 2.067573 1.310245 1.349751 5.660990 4.269898 5.687376 4.058114 5.003170 3.445926 6.733756 6.353718 3.691717 4.188785 2.075729 4.326024 5.097237 0.000000 2.698901 6.368063 6.072292 5.631367 5.571966 7.308391 6.224521 7.096295 4.951774 5.621599 6.784655 7.419414 8.714719 3.734591 2.433220 6.027049 1.382337 2.773117 5.297646 0.000000 2.697749 6.615068 6.363100 5.791861 6.600154 6.693042 6.027647 6.039297 4.521778 4.511062 6.702393 6.800076 8.166954 3.796310 2.425704 6.806800 2.759251 1.383875 5.947870 2.403713 0.000000 1.726757 7.063479 6.743943 6.171450 6.536375 7.569825 6.694726 7.101736 5.265533 5.569356 7.307206 7.654962 9.031279 4.257538 2.800480 6.933999 2.386941 2.395956 6.032468 1.385339 1.385478 0.000000 9.149239 4.534383 5.258750 5.548069 7.255246 2.189653 3.367991 1.091084 3.319496 2.197809 4.111338 2.659281 2.962899 4.577702 5.386139 6.387886 6.754013 5.225808 6.749513 7.754324 6.455526 7.618416 0.000000 9.159696 4.162656 3.987004 4.179560 6.071246 2.172504 2.807161 1.092925 2.978459 2.173430 2.882973 3.444801 2.679045 4.257470 5.199587 5.250278 6.493475 5.243015 5.463324 7.570493 6.521062 7.575892 1.746994 0.000000 6.828433 4.225510 4.881622 4.929396 6.396846 3.003374 3.213335 2.175330 2.147721 1.093423 4.263769 3.102778 4.435084 2.913556 3.276156 5.811501 4.654905 2.943164 5.863136 5.514595 4.157362 5.303217 2.377510 3.012558 0.000000 6.839166 4.474358 4.016751 3.706943 5.564792 3.341831 3.202753 2.194470 2.162555 1.092894 3.605717 4.136037 4.551884 2.950691 3.308359 5.140274 4.651540 3.012069 4.748037 5.509080 4.204682 5.318714 2.786691 2.368461 1.753087 0.000000 9.148575 3.290852 2.034275 2.472636 4.175043 2.709457 2.188474 2.707202 2.825228 3.088093 1.087587 4.196491 2.980049 3.777071 4.937258 3.313293 5.937880 5.464608 3.715806 7.148299 6.757214 7.499056 3.719386 2.179301 4.162949 3.192598 0.000000 10.018238 2.493547 2.068180 3.212492 3.974545 2.882053 2.162288 3.698139 3.449361 4.196553 1.091402 4.143138 2.714825 4.212096 5.591436 2.769331 6.383758 6.426781 4.096942 7.716653 7.752154 8.316651 4.659063 3.481794 5.148683 4.616840 1.761875 0.000000 8.354847 3.043626 5.134404 5.785099 6.682996 2.201051 2.734928 2.772634 2.688459 2.770673 4.235665 1.092692 3.460663 3.451664 4.374168 5.756361 5.477412 4.680689 6.636241 6.575269 5.920103 6.757394 2.928330 3.827383 2.513732 3.854850 4.588428 4.705943 0.000000 9.925380 3.919740 5.911913 6.636915 7.754184 2.162852 3.470582 2.752122 3.885202 3.563328 4.695884 1.090944 2.738901 4.940511 5.949644 6.685665 7.132821 6.128978 7.663358 8.242522 7.382518 8.344696 2.462850 3.657083 3.446532 4.572045 4.838839 4.915850 1.755954 0.000000 9.864660 2.663895 5.229325 6.198423 6.838441 2.184163 2.853941 3.471144 3.628974 4.004588 4.156456 1.091062 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3.885929 3.784221 3.707160 2.472402 2.949884 1.752027 1.758570 0.000000 8.389825 0.961821 3.642036 4.630410 4.752090 2.778496 1.936296 3.914372 2.515668 3.719068 3.170095 2.652787 3.710107 2.723141 4.031548 3.745560 4.689920 5.026688 5.148292 6.018040 6.283317 6.701125 4.646426 4.598131 4.031332 4.615407 4.053377 3.439381 2.564646 3.732470 2.389306 4.369987 3.483503 4.503027 0.000000 6.434167 2.497658 2.882459 3.292882 3.270809 4.014515 2.635267 4.436625 2.062378 3.501331 3.294981 4.348518 5.201402 1.086685 2.133049 2.866967 2.538190 3.440151 3.449611 3.920232 4.557275 4.743399 5.343512 4.915496 3.902784 3.931338 4.027628 4.038530 3.900978 5.383433 4.529591 5.505707 5.273153 6.101217 2.377898 0.000000 9.196353 2.791736 2.131388 3.214390 2.136032 4.796493 3.389045 5.655156 4.110515 5.454326 2.851868 5.589432 5.133676 3.968783 5.130045 1.078243 5.300807 6.370699 3.132890 6.596481 7.488332 7.582394 6.695594 5.694543 6.248548 5.816514 3.820860 2.772761 5.745600 6.614361 5.402783 5.082445 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8.524109 7.991062 6.945003 7.560514 8.296616 6.093650 4.178114 4.144945 4.277461 5.655998 0.000000 2.848585 7.037056 6.701745 6.276268 5.876347 8.206807 7.038506 8.088610 5.863077 6.640921 7.536397 8.300085 9.577103 4.585070 3.409900 6.468098 2.143436 3.854218 5.743487 1.081114 3.384779 2.145320 8.779617 8.548434 6.561764 6.541607 7.968515 8.412952 7.464789 9.162615 8.622611 9.834719 9.787804 10.366688 6.681547 4.571210 6.983858 2.451727 4.931981 5.555741 0.000000 2.841774 7.434867 7.169553 6.534656 7.539858 7.216170 6.730351 6.384810 5.211761 4.910392 7.408218 7.298377 8.679481 4.677291 3.402374 7.726414 3.840513 2.141259 6.785529 3.383084 1.081264 2.142708 6.654749 6.842079 4.441080 4.503046 7.340301 8.474861 6.418016 7.751715 8.079954 8.917301 9.314790 9.136046 7.105853 5.525996 8.437132 4.923557 2.428391 6.661779 4.277563 0.000000 C17H20ClN3O 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 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4394607 0.1511652 0.1249327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.865867 0.000000 8.348422 2.902599 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5.663332 3.132932 2.100729 2.154115 6.632278 5.264261 6.518324 4.870055 5.744250 4.467337 7.709114 7.351913 4.305088 4.439904 3.139337 4.146111 5.380446 1.079127 4.864797 5.961524 5.726406 7.553296 6.226874 6.563556 5.372233 4.587318 5.158094 7.542980 8.622384 8.034799 6.978307 7.567602 8.355424 6.122569 4.084209 4.169380 3.763490 5.953476 0.000000 2.867000 7.133313 6.496080 5.977949 5.531664 8.287497 7.056074 8.093753 5.877807 6.646818 7.417462 8.539090 9.623284 4.608846 3.425132 6.238617 2.154291 3.871925 5.355027 1.082473 3.399108 2.149881 8.841853 8.433338 6.683796 6.428432 7.794022 8.300389 7.757301 9.417376 8.890004 9.782517 9.856594 10.447244 6.851928 4.616551 6.807041 2.469118 4.951078 5.081169 0.000000 2.861526 7.459663 7.279242 6.710282 7.601991 7.274596 6.770138 6.440303 5.242066 4.952607 7.501418 7.367577 8.745570 4.696541 3.419314 7.772582 3.861419 2.153231 6.930552 3.397696 1.082606 2.147573 6.727015 6.887763 4.519852 4.511435 7.462330 8.554027 6.482361 7.832057 8.139756 8.973574 9.370361 9.208558 7.095330 5.545965 8.418134 4.946073 2.449740 6.849940 4.288293 0.000000 C17H20ClN3O 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 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4390228 0.1506755 0.1234722 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= 629 627 629 629 629 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1940.8936358182 42 42 42 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 -0.0520619635 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1940.7754274655 42 42 42 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 -0.0520986198 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1945.0888089544 42 42 42 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 -0.0524636788 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1942.5258207418 42 42 42 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 -0.0522574098 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1942.7068795424 42 42 42 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 -0.0522836013 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1942.8093724285 42 42 42 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 -0.0523051909 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1943.2062972452 42 42 42 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 -0.0523767216 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1943.7586805246 42 42 42 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 -0.0524821601 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1944.3292067654 42 42 42 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 -0.0525627726 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1944.9190092469 42 42 42 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 -0.0526397639 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1945.0143878378 42 42 42 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 -0.0526517528 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1945.0733013626 42 42 42 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 -0.0526597583 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1945.0060802796 42 42 42 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 -0.0526479863 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1945.0309931138 42 42 42 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 -0.0526520309 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= 612 RedAO= T EigKep= 1.08D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 7.47D-07 NBFU= 608 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= 627 627 627 627 627 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.22255913827 -1359.45241658213 -0.229857443858 -1359.78115683563 -0.328740253502 -1359.80103239718 -0.019875561551 -1359.81822115039 -0.017188753212 -1359.81903288599 -0.000811735598 -1359.81913278264 -0.000099896652 -1359.81914450939 -0.000011726743 -1359.81914498902 -0.000000479630 -1359.81914512153 -0.000000132512 -1359.81914513100 -0.000000009476 -1359.81914513238 -0.000000001375 -1359.81914513249 -0.000000000112 -1359.81914513254 -0.000000000045 -1359.81914513246 0.000000000081 -1359.81914513 15 1.355445020320e+03 -7.095559763176e+03 2.425401012106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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. 1.32137152e+00 -1.48991604e+00 1.12484776e-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 40 41 42 17 8 7 7 7 6 6 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 1 1 1 0.014588166 -0.000208299 -0.001576996 -0.003028477 -0.005252437 0.012093712 -0.010314571 0.005568314 0.004665481 0.005399693 0.006764980 -0.017287079 0.006730418 -0.012004190 0.006464607 -0.003437352 0.002671759 -0.000278298 0.001423937 0.002381423 -0.009109561 -0.001357542 0.003247247 -0.005510664 0.002052670 0.000641730 0.000084836 0.003482952 0.001533652 -0.003120354 -0.008092076 0.001854941 -0.003127169 0.000621893 0.004470678 0.004187973 -0.004663943 -0.000312960 -0.000851548 0.002104646 -0.002139023 0.001978227 -0.004602256 -0.000078649 0.001296760 -0.009914950 0.000251221 0.013877688 -0.000879888 -0.004417927 0.003906931 -0.002138156 0.004820906 -0.004291193 0.013064003 -0.010231010 -0.007527833 0.001648258 -0.004135291 0.003275905 0.001197302 0.003955078 -0.003541895 -0.006061336 0.000143915 0.000549667 -0.000298397 0.001059399 0.000162468 -0.000437225 -0.000485400 -0.000171544 0.000711646 0.000368885 0.000731030 0.000582043 -0.000461723 -0.000662520 0.000792881 0.000153231 0.000290650 0.000651520 0.000118236 0.001631273 0.001096482 -0.000831305 -0.000093696 -0.000737497 0.001358669 -0.001023576 -0.000511665 -0.001568115 0.000957095 0.000087900 -0.000724724 -0.000998584 -0.000029897 -0.000910904 0.001580588 -0.000326462 0.001833225 -0.000296574 0.000510492 0.000343289 0.001779350 -0.001395733 -0.000407376 -0.000063001 -0.000187899 0.001362989 -0.000196565 -0.000521842 -0.000688357 0.000782660 -0.000355498 0.000139740 -0.000002732 0.000465159 -0.000161646 -0.000348893 0.001069524 -0.000554207 0.000336642 0.001011082 0.000530034 -0.000553267 0.017287079 0.004326451 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1359.82238999886 -1359.82240321798 -0.000013219121 -1359.82240303994 0.000000178037 -1359.82240342850 -0.000000388563 -1359.82240343783 -0.000000009323 -1359.82240343979 -0.000000001963 -1359.82240344016 -0.000000000369 -1359.82240344001 0.000000000152 -1359.82240344014 -0.000000000129 -1359.82240344 9 1.354837822530e+03 -7.075270452165e+03 2.415631885112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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) PT131454.100S Sun Aug 15 03:39:24 2021 1.42663525e+00 -1.46052728e+00 1.00666913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1359.8224034 7.561E-9 3.011E-6 -0.7666592,-0.9919973,1.7586565,-4.2421282,0.4853526,-1.3458126 C01 [X(C17H20Cl1N3O1)] -1.2671659 1.6026491 0.0660915 -0.000003377 -0.000000588 0.000000695 0.000005365 -0.000006778 0.000002822 -0.000007714 0.000003242 0.000001813 0.000004516 0.000002691 -0.000004525 0.000003611 -0.000004616 0.000009162 0.000002372 -0.000004675 0.000002570 -0.000008838 0.000007808 -0.000006595 0.000005550 0.000002247 0.000001351 0.000002366 -0.000005851 0.000004032 0.000000127 -0.000001730 -0.000004117 0.000009354 0.000000279 0.000003884 0.000000539 -0.000003808 -0.000005031 0.000003947 0.000002119 0.000001517 -0.000002005 0.000002943 -0.000002724 -0.000000663 -0.000000287 -0.000001120 -0.000003914 0.000004560 0.000000744 -0.000000802 -0.000001748 0.000000714 -0.000000830 0.000000010 0.000000807 -0.000003155 -0.000000123 -0.000005531 -0.000000767 0.000001298 -0.000000877 -0.000001977 -0.000000916 0.000000955 0.000008656 -0.000002136 -0.000000306 -0.000000954 0.000000056 -0.000001378 -0.000000955 -0.000000792 -0.000001482 0.000001441 0.000001121 0.000000672 0.000001206 0.000000888 0.000000685 -0.000003075 -0.000000722 -0.000000955 -0.000003698 0.000000683 -0.000002176 0.000000989 0.000001451 0.000001184 0.000000179 0.000001842 0.000000266 -0.000000502 0.000001499 0.000001991 -0.000000836 -0.000000648 -0.000001164 -0.000000681 -0.000000062 -0.000000414 -0.000000247 0.000000781 -0.000001032 -0.000003950 0.000004097 0.000000483 0.000000234 0.000000253 0.000001274 0.000001725 -0.000002824 0.000000647 -0.000000209 -0.000000713 0.000000699 -0.000001024 0.000000979 -0.000001175 -0.000000836 -0.000000199 0.000001015 -0.000001087 -0.000001671 0.000001115 -0.000000079 0.000000042 -0.000000495 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triticonazole_Z CONF11 gas EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triticonazole_Z CONF11 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 40 41 42 35 16 14 14 14 12 12 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 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 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 1 1 1 14.2400000 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 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 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/triticonazole_Z/gas/CONF11/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 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7589 1.4286 0.9633 1.3593 1.4512 1.351 1.3223 1.3225 1.3628 1.5708 1.5447 1.5413 1.532 1.5286 1.5512 1.5445 1.0924 1.0939 1.5126 1.3409 1.0948 1.0939 1.0871 1.0906 1.0941 1.0931 1.0925 1.0925 1.0939 1.0937 1.4645 1.0869 1.4075 1.4062 1.0779 1.3893 1.0847 1.3908 1.0796 1.0791 1.3915 1.0825 1.3915 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.5145 120.75 109.479 129.3269 102.5816 102.7456 101.4574 109.041 114.3104 110.0768 113.0867 108.6574 113.8595 114.0407 103.403 103.3666 111.203 111.2158 105.3229 111.8047 110.058 112.6329 110.2669 106.7972 108.8227 121.4263 129.7351 105.2345 110.273 112.6063 110.2285 111.8 106.7486 112.8156 106.3746 108.6616 111.4206 108.3664 109.1186 112.34 109.8529 110.8453 107.671 108.1439 107.829 112.5187 110.7797 110.0747 108.3921 107.1743 107.7184 130.7103 115.8005 113.3802 117.4402 125.1044 117.4533 110.2916 122.5101 127.1912 121.8381 119.1579 118.9958 121.3284 120.5509 118.1169 114.8984 121.7142 123.3873 119.0483 120.781 120.1708 119.5165 120.5386 119.9448 119.6248 119.5625 120.8127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -77.6802 40.62 161.5269 173.6419 0.6057 -100.5182 21.9325 139.2906 70.9844 -166.5649 -49.2067 -0.5967 178.4971 -172.8554 6.2383 -0.4399 179.4548 0.3023 -178.7384 0.099 -179.7937 161.5959 37.3355 -82.0803 45.4612 -78.7992 161.785 -76.3594 159.3802 39.9644 -38.2393 -160.8803 80.6025 77.1325 -45.5084 -164.0256 -161.1282 76.2308 -42.2864 52.3102 172.1317 -68.8029 -58.1693 61.6522 -179.2824 177.4938 -62.6847 56.3807 -64.8172 56.6928 175.7211 50.6185 172.1285 -68.8432 173.1521 -65.338 53.6904 -147.545 33.7739 -23.4031 157.9158 96.004 -82.6771 -69.9593 170.4647 50.4012 167.4623 47.8862 -72.1772 52.843 -66.733 173.2035 24.4576 -94.399 146.4851 146.565 27.7084 -91.4074 -94.2445 146.8988 27.783 -0.2498 118.6367 -122.7982 178.2867 -62.8269 55.7383 175.6876 -0.212 -2.6889 -178.5886 -164.9127 14.5348 11.0656 -169.4868 178.9765 0.0295 -0.5142 -179.4612 -179.3603 1.3628 0.0872 -179.1897 0.5149 -179.4786 179.4636 -0.53 0.3271 -179.7146 179.621 -0.4207 179.863 -0.0806 -0.1435 179.9129 179.7235 -0.3328 -0.235 179.7086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00302 0.00375 0.00401 0.00445 0.00525 0.00820 0.00973 0.01149 0.01244 0.01444 0.01722 0.01781 0.02138 0.02206 0.02301 0.02327 0.02385 0.02585 0.02665 0.02772 0.02931 0.03152 0.03449 0.03649 0.04069 0.04156 0.04298 0.04453 0.04538 0.04639 0.04703 0.04768 0.04915 0.05156 0.05785 0.05821 0.06226 0.06536 0.07017 0.07246 0.07277 0.08020 0.08164 0.08529 0.09426 0.10108 0.10762 0.11339 0.11571 0.11577 0.11869 0.11959 0.12321 0.12584 0.12692 0.13623 0.14125 0.14899 0.15089 0.15281 0.15899 0.16168 0.16507 0.17171 0.17534 0.17838 0.18470 0.19707 0.20008 0.20256 0.22205 0.22366 0.23432 0.23808 0.24439 0.25079 0.25440 0.25862 0.26856 0.27424 0.27766 0.29083 0.31091 0.31907 0.32254 0.32406 0.32782 0.33024 0.33119 0.33315 0.33364 0.33379 0.33664 0.34006 0.34093 0.34182 0.34465 0.34817 0.34991 0.35281 0.35591 0.35953 0.36141 0.36674 0.37287 0.37345 0.39466 0.41240 0.41373 0.41999 0.45453 0.46001 0.46091 0.47539 0.50374 0.51004 0.52605 0.59855 0.61544 Angle between quadratic step and forces= 71.34 degrees. 1 2 0.00020635 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A74 A75 A76 A77 A78 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.32384 2.69974 1.82043 2.56868 2.74237 2.55311 2.49871 2.49914 2.57527 2.96846 2.91908 2.91268 2.89507 2.88857 2.93137 2.91864 2.06433 2.06712 2.85833 2.53396 2.06893 2.06727 2.05441 2.06091 2.06746 2.06568 2.06449 2.06457 2.06710 2.06684 2.76756 2.05393 2.65978 2.65727 2.03690 2.62531 2.04983 2.62819 2.04014 2.03925 2.62952 2.04558 2.62947 2.04583 1.89394 2.10749 1.91077 2.25718 1.79039 1.79325 1.77076 1.90312 1.99509 1.92120 1.97373 1.89643 1.98722 1.99039 1.80472 1.80409 1.94086 1.94108 1.83823 1.95136 1.92087 1.96581 1.92452 1.86396 1.89931 2.11929 2.26430 1.83669 1.92463 1.96535 1.92385 1.95128 1.86312 1.96900 1.85659 1.89650 1.94466 1.89135 1.90448 1.96070 1.91730 1.93462 1.87921 1.88747 1.88197 1.96382 1.93347 1.92117 1.89180 1.87055 1.88004 2.28132 2.02110 1.97886 2.04972 2.18348 2.04995 1.92495 2.13820 2.21991 2.12648 2.07970 2.07687 2.11758 2.10401 2.06153 2.00536 2.12431 2.15351 2.07778 2.10803 2.09738 2.08596 2.10380 2.09343 2.08785 2.08676 2.10858 -1.35578 0.70895 2.81918 3.03062 0.01057 -1.75437 0.38279 2.43108 1.23891 -2.90711 -0.85882 -0.01041 3.11536 -3.01690 0.10888 -0.00768 3.13208 0.00528 -3.11957 0.00173 -3.13799 2.82038 0.65163 -1.43257 0.79345 -1.37531 2.82368 -1.33272 2.78171 0.69751 -0.66740 -2.80789 1.40678 1.34622 -0.79427 -2.86279 -2.81222 1.33048 -0.73804 0.91299 3.00427 -1.20084 -1.01525 1.07603 -3.12907 3.09785 -1.09405 0.98403 -1.13127 0.98948 3.06691 0.88346 3.00421 -1.20154 3.02207 -1.14036 0.93707 -2.57515 0.58947 -0.40846 2.75615 1.67559 -1.44299 -1.22102 2.97517 0.87967 2.92277 0.83577 -1.25973 0.92228 -1.16471 3.02297 0.42687 -1.64757 2.55665 2.55804 0.48360 -1.59536 -1.64488 2.56387 0.48490 -0.00436 2.07060 -2.14323 3.11169 -1.09654 0.97282 3.06633 -0.00370 -0.04693 -3.11696 -2.87827 0.25368 0.19313 -2.95810 3.12373 0.00052 -0.00897 -3.13219 -3.13043 0.02379 0.00152 -3.12745 0.00899 -3.13249 3.13223 -0.00925 0.00571 -3.13661 3.13498 -0.00734 3.13920 -0.00141 -0.00250 3.14007 3.13677 -0.00581 -0.00410 3.13651 -0.00000 0.00000 0.00000 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 -0.00001 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 -0.00001 -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 -0.00001 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 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-0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00007 -0.00004 -0.00002 -0.00005 -0.00003 -0.00004 -0.00007 -0.00005 -0.00006 -0.00006 -0.00009 -0.00006 -0.00006 -0.00009 -0.00004 -0.00004 -0.00007 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00004 0.00003 0.00005 0.00004 -0.00000 -0.00001 0.00003 -0.00004 -0.00005 -0.00001 -0.00005 -0.00006 -0.00002 0.00006 0.00009 0.00009 0.00007 0.00010 0.00010 0.00008 0.00011 0.00011 -0.00007 -0.00010 -0.00010 -0.00006 -0.00009 -0.00010 -0.00006 -0.00005 -0.00007 -0.00006 0.00031 0.00033 0.00030 0.00031 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00062 0.00064 0.00061 -0.00002 0.00002 -0.00005 -0.00003 -0.00008 -0.00011 -0.00009 -0.00014 -0.00001 -0.00001 0.00005 0.00005 -0.00003 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00007 -0.00004 -0.00002 -0.00005 -0.00003 -0.00004 -0.00007 -0.00005 -0.00006 -0.00006 -0.00009 -0.00006 -0.00006 -0.00009 -0.00004 -0.00004 -0.00007 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00004 0.00003 0.00005 0.00004 -0.00000 -0.00001 0.00003 -0.00004 -0.00005 -0.00001 -0.00005 -0.00006 -0.00002 0.00006 0.00009 0.00009 0.00007 0.00010 0.00010 0.00008 0.00011 0.00011 -0.00007 -0.00010 -0.00010 -0.00006 -0.00009 -0.00010 -0.00006 -0.00005 -0.00007 -0.00006 0.00031 0.00033 0.00030 0.00031 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 3.32382 2.69976 1.82043 2.56869 2.74236 2.55311 2.49870 2.49915 2.57529 2.96843 2.91909 2.91268 2.89506 2.88859 2.93136 2.91862 2.06433 2.06712 2.85834 2.53395 2.06894 2.06726 2.05441 2.06092 2.06746 2.06568 2.06450 2.06458 2.06710 2.06684 2.76756 2.05393 2.65978 2.65727 2.03690 2.62531 2.04983 2.62819 2.04014 2.03925 2.62953 2.04558 2.62948 2.04583 1.89394 2.10746 1.91076 2.25720 1.79038 1.79324 1.77076 1.90314 1.99510 1.92120 1.97372 1.89642 1.98727 1.99036 1.80469 1.80409 1.94086 1.94109 1.83823 1.95136 1.92086 1.96584 1.92452 1.86395 1.89932 2.11931 2.26428 1.83667 1.92461 1.96538 1.92384 1.95130 1.86311 1.96902 1.85658 1.89652 1.94467 1.89136 1.90444 1.96072 1.91730 1.93464 1.87920 1.88746 1.88194 1.96382 1.93348 1.92117 1.89179 1.87054 1.88004 2.28129 2.02111 1.97888 2.04972 2.18347 2.04995 1.92496 2.13823 2.21987 2.12647 2.07970 2.07687 2.11758 2.10401 2.06153 2.00536 2.12431 2.15351 2.07780 2.10801 2.09738 2.08597 2.10379 2.09343 2.08786 2.08676 2.10856 -1.35515 0.70960 2.81979 3.03060 0.01059 -1.75442 0.38276 2.43100 1.23880 -2.90720 -0.85896 -0.01042 3.11535 -3.01685 0.10893 -0.00771 3.13207 0.00527 -3.11958 0.00175 -3.13799 2.82037 0.65162 -1.43259 0.79343 -1.37531 2.82366 -1.33275 2.78169 0.69748 -0.66744 -2.80796 1.40674 1.34619 -0.79432 -2.86282 -2.81226 1.33041 -0.73808 0.91292 3.00420 -1.20092 -1.01531 1.07597 -3.12916 3.09781 -1.09410 0.98396 -1.13126 0.98949 3.06693 0.88347 3.00421 -1.20152 3.02207 -1.14037 0.93707 -2.57515 0.58946 -0.40842 2.75619 1.67564 -1.44294 -1.22102 2.97516 0.87970 2.92272 0.83572 -1.25974 0.92223 -1.16477 3.02296 0.42692 -1.64748 2.55674 2.55811 0.48370 -1.59526 -1.64480 2.56398 0.48502 -0.00443 2.07050 -2.14334 3.11163 -1.09663 0.97272 3.06626 -0.00375 -0.04700 -3.11702 -2.87796 0.25401 0.19343 -2.95779 3.12373 0.00052 -0.00899 -3.13220 -3.13044 0.02379 0.00153 -3.12743 0.00900 -3.13249 3.13224 -0.00925 0.00571 -3.13661 3.13497 -0.00735 3.13919 -0.00141 -0.00250 3.14008 3.13676 -0.00582 -0.00411 3.13650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001156 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.137949e-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 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7589 1.4286 0.9633 1.3593 1.4512 1.351 1.3223 1.3225 1.3628 1.5708 1.5447 1.5413 1.532 1.5286 1.5512 1.5445 1.0924 1.0939 1.5126 1.3409 1.0948 1.0939 1.0871 1.0906 1.0941 1.0931 1.0925 1.0925 1.0939 1.0937 1.4645 1.0869 1.4075 1.4062 1.0779 1.3893 1.0847 1.3908 1.0796 1.0791 1.3915 1.0825 1.3915 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.5145 120.75 109.479 129.3269 102.5816 102.7456 101.4574 109.041 114.3104 110.0768 113.0867 108.6574 113.8595 114.0407 103.403 103.3666 111.203 111.2158 105.3229 111.8047 110.058 112.6329 110.2669 106.7972 108.8227 121.4263 129.7351 105.2345 110.273 112.6063 110.2285 111.8 106.7486 112.8156 106.3746 108.6616 111.4206 108.3664 109.1186 112.34 109.8529 110.8453 107.671 108.1439 107.829 112.5187 110.7797 110.0747 108.3921 107.1743 107.7184 130.7103 115.8005 113.3802 117.4402 125.1044 117.4533 110.2916 122.5101 127.1912 121.8381 119.1579 118.9958 121.3284 120.5509 118.1169 114.8984 121.7142 123.3873 119.0483 120.781 120.1708 119.5165 120.5386 119.9448 119.6248 119.5625 120.8127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 -77.6802 40.62 161.5269 173.6419 0.6057 -100.5182 21.9325 139.2906 70.9844 -166.5649 -49.2067 -0.5967 178.4971 -172.8554 6.2383 -0.4399 179.4548 0.3023 -178.7384 0.099 -179.7937 161.5959 37.3355 -82.0803 45.4612 -78.7992 161.785 -76.3594 159.3802 39.9644 -38.2393 -160.8803 80.6025 77.1325 -45.5084 -164.0256 -161.1282 76.2308 -42.2864 52.3102 172.1317 -68.8029 -58.1693 61.6522 -179.2824 177.4938 -62.6847 56.3807 -64.8172 56.6928 175.7211 50.6185 172.1285 -68.8432 173.1521 -65.338 53.6904 -147.545 33.7739 -23.4031 157.9158 96.004 -82.6771 -69.9593 170.4647 50.4012 167.4623 47.8862 -72.1772 52.843 -66.733 173.2035 24.4576 -94.399 146.4851 146.565 27.7084 -91.4074 -94.2445 146.8988 27.783 -0.2498 118.6367 -122.7982 178.2867 -62.8269 55.7383 175.6876 -0.212 -2.6889 -178.5886 -164.9127 14.5348 11.0656 -169.4868 178.9765 0.0295 -0.5142 -179.4612 -179.3603 1.3628 0.0872 -179.1897 0.5149 -179.4786 179.4636 -0.53 0.3271 -179.7146 179.621 -0.4207 179.863 -0.0806 -0.1435 179.9129 179.7235 -0.3328 -0.235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 634 A 612 A 612 969 634 84 84 1945.0309931138 42 42 42 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 -0.0526520309 0.000000 8.865867 0.000000 8.348422 2.902599 0.000000 7.656394 4.063510 1.359284 0.000000 7.888487 4.221074 2.193986 2.263362 0.000000 9.348736 2.514772 3.866804 4.653747 5.848636 0.000000 8.466817 1.428643 2.501613 3.401292 4.323655 1.570842 0.000000 8.750589 3.712484 4.245292 4.597588 6.241825 1.544709 2.411982 0.000000 7.017889 2.481294 2.937804 3.299677 4.389393 2.431924 1.528568 2.429193 0.000000 7.210475 3.695539 4.016914 4.120012 5.660607 2.456105 2.473113 1.544478 1.512562 0.000000 8.998578 2.339803 1.451200 2.443519 3.607148 2.576121 1.551215 3.118888 2.541441 3.349581 0.000000 9.491170 2.861877 5.031241 5.873977 6.768853 1.541326 2.534368 2.529118 3.063223 3.084512 3.893475 0.000000 10.801080 3.243625 4.369694 5.280721 6.451627 1.532003 2.606917 2.566919 3.817731 3.833877 2.928728 2.496704 0.000000 6.028213 2.902453 3.082659 3.266452 3.823126 3.687588 2.504392 3.749634 1.340915 2.584361 3.279868 4.097730 5.032327 0.000000 4.566358 4.338843 4.202550 3.982189 4.473885 4.953066 3.922878 4.704537 2.550416 3.263885 4.600767 5.245157 6.365260 1.464529 0.000000 8.458994 3.057169 1.351046 2.213087 1.322487 4.754130 3.259562 5.363496 3.698085 5.016737 2.533059 5.678846 5.245630 3.443340 4.480047 0.000000 4.017931 5.068631 4.652593 4.335008 4.222447 6.136696 4.914935 6.019951 3.737886 4.628940 5.391099 6.431745 7.475419 2.454726 1.407492 4.577986 0.000000 4.022240 5.325713 5.257255 4.891946 5.746921 5.366709 4.682012 4.767948 3.162466 3.223882 5.450836 5.562037 6.841071 2.547687 1.406167 5.741592 2.404836 0.000000 7.368103 4.646675 2.092617 1.322259 1.362777 5.727041 4.314514 5.784186 4.120335 5.131793 3.482638 6.805663 6.396938 3.667077 4.133964 2.097944 4.038684 5.205645 0.000000 2.729402 6.443476 5.922699 5.422134 5.312981 7.380773 6.240267 7.106969 4.964098 5.630330 6.699976 7.623336 8.759896 3.751723 2.444187 5.847850 1.389254 2.789470 5.019808 0.000000 2.728530 6.647223 6.413331 5.882664 6.598542 6.749387 6.056804 6.076180 4.542518 4.537706 6.749825 6.898088 8.222025 3.810941 2.438284 6.803981 2.778849 1.390776 6.007219 2.419904 0.000000 1.758901 7.115788 6.686983 6.100479 6.404702 7.632607 6.713246 7.119315 5.277627 5.580828 7.280457 7.813458 9.077865 4.269610 2.807462 6.839391 2.396559 2.403593 5.917808 1.391484 1.391456 0.000000 9.236965 4.566390 5.335756 5.662501 7.326920 2.198414 3.386507 1.092394 3.344089 2.208455 4.170323 2.686033 2.973730 4.619248 5.440709 6.441910 6.811803 5.283278 6.853585 7.815774 6.517651 7.677571 0.000000 9.122858 4.193135 4.051510 4.256304 6.137026 2.177549 2.809054 1.093871 2.964937 2.180000 2.938659 3.465426 2.693110 4.230289 5.165845 5.308746 6.407132 5.264424 5.538235 7.479923 6.523042 7.518852 1.755140 0.000000 6.963667 4.202392 4.966505 5.089924 6.456129 2.991208 3.202836 2.180795 2.152131 1.094830 4.321527 3.082657 4.436107 2.950282 3.351966 5.840710 4.756762 3.006954 5.994878 5.628382 4.240900 5.405478 2.394402 3.029190 0.000000 6.778907 4.526110 4.177764 3.921018 5.701224 3.373460 3.245732 2.209316 2.171071 1.093950 3.738566 4.158707 4.597330 2.936288 3.265095 5.260348 4.566359 3.010278 4.932819 5.411298 4.174248 5.238412 2.788639 2.394381 1.756606 0.000000 9.122695 3.305360 2.043869 2.491516 4.207375 2.741046 2.195435 2.792113 2.858760 3.196306 1.087145 4.234621 2.977643 3.756468 4.915522 3.336637 5.807221 5.550898 3.746050 7.023733 6.814371 7.453111 3.802009 2.258576 4.260767 3.357702 0.000000 10.014022 2.474680 2.075620 3.238514 4.010376 2.890406 2.159110 3.756880 3.467512 4.263130 1.090589 4.124506 2.716904 4.192002 5.573341 2.793778 6.294429 6.477359 4.131726 7.635503 7.789283 8.287580 4.710164 3.555159 5.180184 4.743452 1.774236 0.000000 8.587753 3.023249 5.168265 5.882948 6.696256 2.203306 2.736926 2.787057 2.730109 2.777611 4.252233 1.094051 3.472010 3.554893 4.516956 5.740861 5.712903 4.742684 6.711222 6.825052 6.027258 6.947546 2.953552 3.838137 2.481379 3.858814 4.629781 4.682889 0.000000 10.143828 3.926238 5.955220 6.733482 7.788034 2.171391 3.488178 2.777199 3.933482 3.584109 4.722092 1.093109 2.750824 5.035005 6.078208 6.694294 7.333549 6.202105 7.744648 8.460670 7.492345 8.518663 2.493844 3.685832 3.435655 4.591518 4.888219 4.907688 1.765752 0.000000 10.077938 2.638261 5.218996 6.242207 6.820416 2.183482 2.849045 3.487540 3.662757 4.015652 4.133262 1.092480 2.713943 4.522494 5.758267 5.653830 6.804165 6.257786 7.065833 8.050412 7.588453 8.383223 3.723619 4.316422 4.057667 5.092143 4.676001 4.132083 1.770553 1.766260 0.000000 10.979450 3.745729 4.095662 4.884504 6.248016 2.196060 2.929731 2.784203 4.099333 4.068861 2.680467 3.471077 1.092524 5.301901 6.604118 5.103341 7.672021 7.091117 6.065638 8.940985 8.446022 9.273235 3.300109 2.459910 4.853910 4.613364 2.434422 2.419631 4.351399 3.727556 3.760503 0.000000 11.262346 2.977072 4.458580 5.566435 6.376921 2.175461 2.841764 3.510546 4.257848 4.590205 3.123043 2.784866 1.093860 5.316545 6.731936 5.090367 7.722609 7.373125 6.546733 9.061642 8.763709 9.513577 3.969017 3.697117 5.159429 5.417071 3.472521 2.595044 3.779020 3.178562 2.553271 1.773209 0.000000 11.437277 4.171114 5.432060 6.273452 7.529250 2.166458 3.544161 2.887326 4.579066 4.312134 3.985263 2.678363 1.093724 5.846929 7.106868 6.333011 8.296967 7.426224 7.428500 9.538499 8.786782 9.744688 2.882515 3.071412 4.744411 5.078467 3.905624 3.794080 3.715024 2.477244 2.955727 1.759407 1.766628 0.000000 8.500133 0.963329 3.643356 4.674748 4.723775 2.820437 1.960374 3.944235 2.530615 3.721753 3.179851 2.679511 3.777387 2.765517 4.080651 3.699015 4.818207 5.014387 5.168036 6.146757 6.299666 6.774215 4.679915 4.621680 3.983650 4.631731 4.071595 3.423858 2.555221 3.761551 2.411010 4.438080 3.550909 4.562545 0.000000 6.490261 2.530459 2.774101 3.207677 3.122851 4.050502 2.631220 4.446912 2.061079 3.509907 3.228286 4.442186 5.228096 1.086892 2.142315 2.718306 2.565888 3.448156 3.337951 3.953170 4.576530 4.766643 5.377689 4.874493 3.928443 3.921467 3.951572 3.968997 4.006114 5.477683 4.619600 5.499022 5.298668 6.139470 2.443435 0.000000 9.117801 2.719343 2.133658 3.237122 2.152708 4.786495 3.362369 5.674366 4.074588 5.463059 2.860146 5.531785 5.152705 3.875686 5.030801 1.077883 5.133025 6.330224 3.156019 6.443198 7.438238 7.477261 6.708407 5.732081 6.207632 5.886710 3.836281 2.793737 5.661392 6.567227 5.301471 5.147120 4.781273 6.228571 3.352577 3.008938 0.000000 4.866546 4.770036 4.272314 4.098859 3.460034 6.234634 4.851072 6.344082 3.952175 5.099600 5.183213 6.577646 7.457436 2.634564 2.155310 3.908717 1.084721 3.390679 3.571297 2.137200 3.863516 3.376349 7.226414 6.687452 5.357705 5.139740 5.743914 5.971281 5.959341 7.563314 6.799231 7.633876 7.566784 8.360589 4.591060 2.282726 4.389473 0.000000 4.853368 5.270145 5.411573 5.127760 6.277727 4.829523 4.449763 4.046571 2.950437 2.543380 5.326273 4.983666 6.305797 2.810094 2.164747 6.086160 3.395059 1.079593 5.684663 3.868689 2.124849 3.370675 4.408529 4.605588 2.131950 2.351863 5.306912 6.342735 4.186549 5.482225 5.805149 6.586538 6.944116 6.769011 4.970849 3.851397 6.640930 4.300011 0.000000 7.001332 5.663332 3.132932 2.100729 2.154115 6.632278 5.264261 6.518324 4.870055 5.744250 4.467337 7.709114 7.351913 4.305088 4.439904 3.139337 4.146111 5.380446 1.079127 4.864797 5.961524 5.726406 7.553296 6.226874 6.563556 5.372233 4.587318 5.158094 7.542980 8.622384 8.034799 6.978307 7.567602 8.355424 6.122569 4.084209 4.169380 3.763490 5.953476 0.000000 2.867000 7.133313 6.496080 5.977949 5.531664 8.287497 7.056074 8.093753 5.877807 6.646818 7.417462 8.539090 9.623284 4.608846 3.425132 6.238617 2.154291 3.871925 5.355027 1.082473 3.399108 2.149881 8.841853 8.433338 6.683796 6.428432 7.794022 8.300389 7.757301 9.417376 8.890004 9.782517 9.856594 10.447244 6.851928 4.616551 6.807041 2.469118 4.951078 5.081169 0.000000 2.861526 7.459663 7.279242 6.710282 7.601991 7.274596 6.770138 6.440303 5.242066 4.952607 7.501418 7.367577 8.745570 4.696541 3.419314 7.772582 3.861419 2.153231 6.930552 3.397696 1.082606 2.147573 6.727015 6.887763 4.519852 4.511435 7.462330 8.554027 6.482361 7.832057 8.139756 8.973574 9.370361 9.208558 7.095330 5.545965 8.418134 4.946073 2.449740 6.849940 4.288293 0.000000 C17H20ClN3O 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 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4390228 0.1506755 0.1234722 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= 612 RedAO= T EigKep= 1.08D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 7.47D-07 NBFU= 608 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= 627 627 627 627 627 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82240344021 -1359.82240344017 0.000000000040 -1359.82240344 2 1.354837821941e+03 -7.075270448947e+03 2.415631882483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12986 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.00% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.40D-14 1.00D-09 XBig12= 3.70D+02 1.38D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.40D-14 1.00D-09 XBig12= 7.39D+01 1.44D+00. 126 vectors produced by pass 2 Test12= 4.40D-14 1.00D-09 XBig12= 6.92D-01 8.53D-02. 126 vectors produced by pass 3 Test12= 4.40D-14 1.00D-09 XBig12= 4.00D-03 4.18D-03. 126 vectors produced by pass 4 Test12= 4.40D-14 1.00D-09 XBig12= 9.99D-06 2.82D-04. 115 vectors produced by pass 5 Test12= 4.40D-14 1.00D-09 XBig12= 1.42D-08 8.39D-06. 36 vectors produced by pass 6 Test12= 4.40D-14 1.00D-09 XBig12= 1.82D-11 3.20D-07. 3 vectors produced by pass 7 Test12= 4.40D-14 1.00D-09 XBig12= 2.29D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 784 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.985 -19.927 215.189 3.996 17.844 173.467 453.520 -32.118 330.854 6.277 47.360 296.346 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT109228.800S Sun Aug 15 05:33:28 2021 1.42663471e+00 -1.46052775e+00 1.00666527e-01 3.32984735e+02 -1.99273452e+01 2.15188982e+02 3.99592544e+00 1.78443425e+01 1.73466604e+02 -6.2379 -3.6199 0.0009 0.0012 0.0020 0.9309 20.0522 29.5858 50.8874 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF11/op #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 triticonazole_Z CONF11 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 40 41 42 35 16 14 14 14 12 12 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 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 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 1 1 1 14.2400000 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 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 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 634 A 612 A 612 969 634 84 84 1945.0309931138 42 42 42 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 -0.0526520309 0.000000 8.865867 0.000000 8.348422 2.902599 0.000000 7.656394 4.063510 1.359284 0.000000 7.888487 4.221074 2.193986 2.263362 0.000000 9.348736 2.514772 3.866804 4.653747 5.848636 0.000000 8.466817 1.428643 2.501613 3.401292 4.323655 1.570842 0.000000 8.750589 3.712484 4.245292 4.597588 6.241825 1.544709 2.411982 0.000000 7.017889 2.481294 2.937804 3.299677 4.389393 2.431924 1.528568 2.429193 0.000000 7.210475 3.695539 4.016914 4.120012 5.660607 2.456105 2.473113 1.544478 1.512562 0.000000 8.998578 2.339803 1.451200 2.443519 3.607148 2.576121 1.551215 3.118888 2.541441 3.349581 0.000000 9.491170 2.861877 5.031241 5.873977 6.768853 1.541326 2.534368 2.529118 3.063223 3.084512 3.893475 0.000000 10.801080 3.243625 4.369694 5.280721 6.451627 1.532003 2.606917 2.566919 3.817731 3.833877 2.928728 2.496704 0.000000 6.028213 2.902453 3.082659 3.266452 3.823126 3.687588 2.504392 3.749634 1.340915 2.584361 3.279868 4.097730 5.032327 0.000000 4.566358 4.338843 4.202550 3.982189 4.473885 4.953066 3.922878 4.704537 2.550416 3.263885 4.600767 5.245157 6.365260 1.464529 0.000000 8.458994 3.057169 1.351046 2.213087 1.322487 4.754130 3.259562 5.363496 3.698085 5.016737 2.533059 5.678846 5.245630 3.443340 4.480047 0.000000 4.017931 5.068631 4.652593 4.335008 4.222447 6.136696 4.914935 6.019951 3.737886 4.628940 5.391099 6.431745 7.475419 2.454726 1.407492 4.577986 0.000000 4.022240 5.325713 5.257255 4.891946 5.746921 5.366709 4.682012 4.767948 3.162466 3.223882 5.450836 5.562037 6.841071 2.547687 1.406167 5.741592 2.404836 0.000000 7.368103 4.646675 2.092617 1.322259 1.362777 5.727041 4.314514 5.784186 4.120335 5.131793 3.482638 6.805663 6.396938 3.667077 4.133964 2.097944 4.038684 5.205645 0.000000 2.729402 6.443476 5.922699 5.422134 5.312981 7.380773 6.240267 7.106969 4.964098 5.630330 6.699976 7.623336 8.759896 3.751723 2.444187 5.847850 1.389254 2.789470 5.019808 0.000000 2.728530 6.647223 6.413331 5.882664 6.598542 6.749387 6.056804 6.076180 4.542518 4.537706 6.749825 6.898088 8.222025 3.810941 2.438284 6.803981 2.778849 1.390776 6.007219 2.419904 0.000000 1.758901 7.115788 6.686983 6.100479 6.404702 7.632607 6.713246 7.119315 5.277627 5.580828 7.280457 7.813458 9.077865 4.269610 2.807462 6.839391 2.396559 2.403593 5.917808 1.391484 1.391456 0.000000 9.236965 4.566390 5.335756 5.662501 7.326920 2.198414 3.386507 1.092394 3.344089 2.208455 4.170323 2.686033 2.973730 4.619248 5.440709 6.441910 6.811803 5.283278 6.853585 7.815774 6.517651 7.677571 0.000000 9.122858 4.193135 4.051510 4.256304 6.137026 2.177549 2.809054 1.093871 2.964937 2.180000 2.938659 3.465426 2.693110 4.230289 5.165845 5.308746 6.407132 5.264424 5.538235 7.479923 6.523042 7.518852 1.755140 0.000000 6.963667 4.202392 4.966505 5.089924 6.456129 2.991208 3.202836 2.180795 2.152131 1.094830 4.321527 3.082657 4.436107 2.950282 3.351966 5.840710 4.756762 3.006954 5.994878 5.628382 4.240900 5.405478 2.394402 3.029190 0.000000 6.778907 4.526110 4.177764 3.921018 5.701224 3.373460 3.245732 2.209316 2.171071 1.093950 3.738566 4.158707 4.597330 2.936288 3.265095 5.260348 4.566359 3.010278 4.932819 5.411298 4.174248 5.238412 2.788639 2.394381 1.756606 0.000000 9.122695 3.305360 2.043869 2.491516 4.207375 2.741046 2.195435 2.792113 2.858760 3.196306 1.087145 4.234621 2.977643 3.756468 4.915522 3.336637 5.807221 5.550898 3.746050 7.023733 6.814371 7.453111 3.802009 2.258576 4.260767 3.357702 0.000000 10.014022 2.474680 2.075620 3.238514 4.010376 2.890406 2.159110 3.756880 3.467512 4.263130 1.090589 4.124506 2.716904 4.192002 5.573341 2.793778 6.294429 6.477359 4.131726 7.635503 7.789283 8.287580 4.710164 3.555159 5.180184 4.743452 1.774236 0.000000 8.587753 3.023249 5.168265 5.882948 6.696256 2.203306 2.736926 2.787057 2.730109 2.777611 4.252233 1.094051 3.472010 3.554893 4.516956 5.740861 5.712903 4.742684 6.711222 6.825052 6.027258 6.947546 2.953552 3.838137 2.481379 3.858814 4.629781 4.682889 0.000000 10.143828 3.926238 5.955220 6.733482 7.788034 2.171391 3.488178 2.777199 3.933482 3.584109 4.722092 1.093109 2.750824 5.035005 6.078208 6.694294 7.333549 6.202105 7.744648 8.460670 7.492345 8.518663 2.493844 3.685832 3.435655 4.591518 4.888219 4.907688 1.765752 0.000000 10.077938 2.638261 5.218996 6.242207 6.820416 2.183482 2.849045 3.487540 3.662757 4.015652 4.133262 1.092480 2.713943 4.522494 5.758267 5.653830 6.804165 6.257786 7.065833 8.050412 7.588453 8.383223 3.723619 4.316422 4.057667 5.092143 4.676001 4.132083 1.770553 1.766260 0.000000 10.979450 3.745729 4.095662 4.884504 6.248016 2.196060 2.929731 2.784203 4.099333 4.068861 2.680467 3.471077 1.092524 5.301901 6.604118 5.103341 7.672021 7.091117 6.065638 8.940985 8.446022 9.273235 3.300109 2.459910 4.853910 4.613364 2.434422 2.419631 4.351399 3.727556 3.760503 0.000000 11.262346 2.977072 4.458580 5.566435 6.376921 2.175461 2.841764 3.510546 4.257848 4.590205 3.123043 2.784866 1.093860 5.316545 6.731936 5.090367 7.722609 7.373125 6.546733 9.061642 8.763709 9.513577 3.969017 3.697117 5.159429 5.417071 3.472521 2.595044 3.779020 3.178562 2.553271 1.773209 0.000000 11.437277 4.171114 5.432060 6.273452 7.529250 2.166458 3.544161 2.887326 4.579066 4.312134 3.985263 2.678363 1.093724 5.846929 7.106868 6.333011 8.296967 7.426224 7.428500 9.538499 8.786782 9.744688 2.882515 3.071412 4.744411 5.078467 3.905624 3.794080 3.715024 2.477244 2.955727 1.759407 1.766628 0.000000 8.500133 0.963329 3.643356 4.674748 4.723775 2.820437 1.960374 3.944235 2.530615 3.721753 3.179851 2.679511 3.777387 2.765517 4.080651 3.699015 4.818207 5.014387 5.168036 6.146757 6.299666 6.774215 4.679915 4.621680 3.983650 4.631731 4.071595 3.423858 2.555221 3.761551 2.411010 4.438080 3.550909 4.562545 0.000000 6.490261 2.530459 2.774101 3.207677 3.122851 4.050502 2.631220 4.446912 2.061079 3.509907 3.228286 4.442186 5.228096 1.086892 2.142315 2.718306 2.565888 3.448156 3.337951 3.953170 4.576530 4.766643 5.377689 4.874493 3.928443 3.921467 3.951572 3.968997 4.006114 5.477683 4.619600 5.499022 5.298668 6.139470 2.443435 0.000000 9.117801 2.719343 2.133658 3.237122 2.152708 4.786495 3.362369 5.674366 4.074588 5.463059 2.860146 5.531785 5.152705 3.875686 5.030801 1.077883 5.133025 6.330224 3.156019 6.443198 7.438238 7.477261 6.708407 5.732081 6.207632 5.886710 3.836281 2.793737 5.661392 6.567227 5.301471 5.147120 4.781273 6.228571 3.352577 3.008938 0.000000 4.866546 4.770036 4.272314 4.098859 3.460034 6.234634 4.851072 6.344082 3.952175 5.099600 5.183213 6.577646 7.457436 2.634564 2.155310 3.908717 1.084721 3.390679 3.571297 2.137200 3.863516 3.376349 7.226414 6.687452 5.357705 5.139740 5.743914 5.971281 5.959341 7.563314 6.799231 7.633876 7.566784 8.360589 4.591060 2.282726 4.389473 0.000000 4.853368 5.270145 5.411573 5.127760 6.277727 4.829523 4.449763 4.046571 2.950437 2.543380 5.326273 4.983666 6.305797 2.810094 2.164747 6.086160 3.395059 1.079593 5.684663 3.868689 2.124849 3.370675 4.408529 4.605588 2.131950 2.351863 5.306912 6.342735 4.186549 5.482225 5.805149 6.586538 6.944116 6.769011 4.970849 3.851397 6.640930 4.300011 0.000000 7.001332 5.663332 3.132932 2.100729 2.154115 6.632278 5.264261 6.518324 4.870055 5.744250 4.467337 7.709114 7.351913 4.305088 4.439904 3.139337 4.146111 5.380446 1.079127 4.864797 5.961524 5.726406 7.553296 6.226874 6.563556 5.372233 4.587318 5.158094 7.542980 8.622384 8.034799 6.978307 7.567602 8.355424 6.122569 4.084209 4.169380 3.763490 5.953476 0.000000 2.867000 7.133313 6.496080 5.977949 5.531664 8.287497 7.056074 8.093753 5.877807 6.646818 7.417462 8.539090 9.623284 4.608846 3.425132 6.238617 2.154291 3.871925 5.355027 1.082473 3.399108 2.149881 8.841853 8.433338 6.683796 6.428432 7.794022 8.300389 7.757301 9.417376 8.890004 9.782517 9.856594 10.447244 6.851928 4.616551 6.807041 2.469118 4.951078 5.081169 0.000000 2.861526 7.459663 7.279242 6.710282 7.601991 7.274596 6.770138 6.440303 5.242066 4.952607 7.501418 7.367577 8.745570 4.696541 3.419314 7.772582 3.861419 2.153231 6.930552 3.397696 1.082606 2.147573 6.727015 6.887763 4.519852 4.511435 7.462330 8.554027 6.482361 7.832057 8.139756 8.973574 9.370361 9.208558 7.095330 5.545965 8.418134 4.946073 2.449740 6.849940 4.288293 0.000000 C17H20ClN3O 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 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4390228 0.1506755 0.1234722 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= 612 RedAO= T EigKep= 1.08D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 7.47D-07 NBFU= 608 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= 627 627 627 627 627 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82240344007 -1359.82240344 1 1.354837822089e+03 -7.075270449586e+03 2.415631882974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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. PT701.200S Sun Aug 15 05:34:16 2021 GINC-BELVIS19 PAULAPLA 15-Aug-2021 0 Wavefunction triticonazole_Z CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8224034 RMSD=2.810e-09 Dipole=-1.2671658,1.6026498,0.0660907 Quadrupole=-0.7666535,-0.992004,1.7586575,-4.2421257,0.4853539,-1.3458097 PG=C01 [X(C17H20Cl1N3O1)] 0 5.9686640224 0.0179626996 -0.2669763135 0 -2.6692965072 0.1718495494 1.7243915199 0 -2.1769575832 -1.8095617481 -0.3387840452 0 -1.3007137678 -2.1406666546 -1.323781721 0 -1.0477664418 -3.5137287375 0.4576570459 0 -3.183184479 1.9102689034 -0.0185650465 0 -2.4558756893 0.5732679224 0.3700149349 0 -2.411048465 2.3207187587 -1.291931248 0 -0.9930318411 0.8541346566 0.0269092779 0 -0.9375977737 1.9514976937 -1.0125928777 0 -3.0051719874 -0.6231481625 -0.4504293308 0 -2.9548688861 2.9493960556 1.0966800443 0 -4.6903670543 1.7638510461 -0.2509327481 0 0.003911894 0.159376531 0.5938890273 0 1.448935405 0.1973811465 0.3587133452 0 -2.0028458137 -2.63610002 0.7156565832 0 2.2169228744 -0.8672631358 0.8664166575 0 2.127509584 1.2087602225 -0.3441067898 0 -0.6535758934 -3.1680267518 -0.8002237155 0 3.5917373006 -0.9341650399 0.6781717271 0 3.5045552526 1.159216631 -0.5326494647 0 4.2280888084 0.0855236562 -0.0229118207 0 -2.5424784876 3.3804328257 -1.5222731339 0 -2.7849968265 1.7610567805 -2.1541923383 0 -0.3972491103 2.8186321576 -0.6192038247 0 -0.4062806357 1.6311362078 -1.9135905314 0 -3.0599051047 -0.3861826316 -1.5100218087 0 -4.0051417502 -0.8599988734 -0.0852624472 0 -1.8956238275 3.0694021546 1.3427412758 0 -3.3342666215 3.9241480396 0.7791838895 0 -3.4856868366 2.6645319266 2.0080506489 0 -4.9216099153 1.1307416393 -1.1107625726 0 -5.1796659821 1.3403916445 0.6309964715 0 -5.1377393445 2.7435113069 -0.4416036652 0 -2.1069849953 0.7074565928 2.2944204902 0 -0.2971213061 -0.6038052179 1.3068174599 0 -2.5749091592 -2.5440200808 1.6245550523 0 1.7204755511 -1.6670136107 1.4054518114 0 1.5893995879 2.0551189863 -0.7436516093 0 0.1241909753 -3.6841652463 -1.3416985659 0 4.1645882881 -1.7653286591 1.0690135142 0 4.0146526662 1.9472818091 -1.0718980476 Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF11/op #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 triticonazole_Z CONF11 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 40 41 42 35 16 14 14 14 12 12 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 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 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 1 1 1 14.2400000 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 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 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 634 A 612 A 612 969 634 84 84 1945.0309931138 42 42 42 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 -0.0526520309 0.000000 8.865867 0.000000 8.348422 2.902599 0.000000 7.656394 4.063510 1.359284 0.000000 7.888487 4.221074 2.193986 2.263362 0.000000 9.348736 2.514772 3.866804 4.653747 5.848636 0.000000 8.466817 1.428643 2.501613 3.401292 4.323655 1.570842 0.000000 8.750589 3.712484 4.245292 4.597588 6.241825 1.544709 2.411982 0.000000 7.017889 2.481294 2.937804 3.299677 4.389393 2.431924 1.528568 2.429193 0.000000 7.210475 3.695539 4.016914 4.120012 5.660607 2.456105 2.473113 1.544478 1.512562 0.000000 8.998578 2.339803 1.451200 2.443519 3.607148 2.576121 1.551215 3.118888 2.541441 3.349581 0.000000 9.491170 2.861877 5.031241 5.873977 6.768853 1.541326 2.534368 2.529118 3.063223 3.084512 3.893475 0.000000 10.801080 3.243625 4.369694 5.280721 6.451627 1.532003 2.606917 2.566919 3.817731 3.833877 2.928728 2.496704 0.000000 6.028213 2.902453 3.082659 3.266452 3.823126 3.687588 2.504392 3.749634 1.340915 2.584361 3.279868 4.097730 5.032327 0.000000 4.566358 4.338843 4.202550 3.982189 4.473885 4.953066 3.922878 4.704537 2.550416 3.263885 4.600767 5.245157 6.365260 1.464529 0.000000 8.458994 3.057169 1.351046 2.213087 1.322487 4.754130 3.259562 5.363496 3.698085 5.016737 2.533059 5.678846 5.245630 3.443340 4.480047 0.000000 4.017931 5.068631 4.652593 4.335008 4.222447 6.136696 4.914935 6.019951 3.737886 4.628940 5.391099 6.431745 7.475419 2.454726 1.407492 4.577986 0.000000 4.022240 5.325713 5.257255 4.891946 5.746921 5.366709 4.682012 4.767948 3.162466 3.223882 5.450836 5.562037 6.841071 2.547687 1.406167 5.741592 2.404836 0.000000 7.368103 4.646675 2.092617 1.322259 1.362777 5.727041 4.314514 5.784186 4.120335 5.131793 3.482638 6.805663 6.396938 3.667077 4.133964 2.097944 4.038684 5.205645 0.000000 2.729402 6.443476 5.922699 5.422134 5.312981 7.380773 6.240267 7.106969 4.964098 5.630330 6.699976 7.623336 8.759896 3.751723 2.444187 5.847850 1.389254 2.789470 5.019808 0.000000 2.728530 6.647223 6.413331 5.882664 6.598542 6.749387 6.056804 6.076180 4.542518 4.537706 6.749825 6.898088 8.222025 3.810941 2.438284 6.803981 2.778849 1.390776 6.007219 2.419904 0.000000 1.758901 7.115788 6.686983 6.100479 6.404702 7.632607 6.713246 7.119315 5.277627 5.580828 7.280457 7.813458 9.077865 4.269610 2.807462 6.839391 2.396559 2.403593 5.917808 1.391484 1.391456 0.000000 9.236965 4.566390 5.335756 5.662501 7.326920 2.198414 3.386507 1.092394 3.344089 2.208455 4.170323 2.686033 2.973730 4.619248 5.440709 6.441910 6.811803 5.283278 6.853585 7.815774 6.517651 7.677571 0.000000 9.122858 4.193135 4.051510 4.256304 6.137026 2.177549 2.809054 1.093871 2.964937 2.180000 2.938659 3.465426 2.693110 4.230289 5.165845 5.308746 6.407132 5.264424 5.538235 7.479923 6.523042 7.518852 1.755140 0.000000 6.963667 4.202392 4.966505 5.089924 6.456129 2.991208 3.202836 2.180795 2.152131 1.094830 4.321527 3.082657 4.436107 2.950282 3.351966 5.840710 4.756762 3.006954 5.994878 5.628382 4.240900 5.405478 2.394402 3.029190 0.000000 6.778907 4.526110 4.177764 3.921018 5.701224 3.373460 3.245732 2.209316 2.171071 1.093950 3.738566 4.158707 4.597330 2.936288 3.265095 5.260348 4.566359 3.010278 4.932819 5.411298 4.174248 5.238412 2.788639 2.394381 1.756606 0.000000 9.122695 3.305360 2.043869 2.491516 4.207375 2.741046 2.195435 2.792113 2.858760 3.196306 1.087145 4.234621 2.977643 3.756468 4.915522 3.336637 5.807221 5.550898 3.746050 7.023733 6.814371 7.453111 3.802009 2.258576 4.260767 3.357702 0.000000 10.014022 2.474680 2.075620 3.238514 4.010376 2.890406 2.159110 3.756880 3.467512 4.263130 1.090589 4.124506 2.716904 4.192002 5.573341 2.793778 6.294429 6.477359 4.131726 7.635503 7.789283 8.287580 4.710164 3.555159 5.180184 4.743452 1.774236 0.000000 8.587753 3.023249 5.168265 5.882948 6.696256 2.203306 2.736926 2.787057 2.730109 2.777611 4.252233 1.094051 3.472010 3.554893 4.516956 5.740861 5.712903 4.742684 6.711222 6.825052 6.027258 6.947546 2.953552 3.838137 2.481379 3.858814 4.629781 4.682889 0.000000 10.143828 3.926238 5.955220 6.733482 7.788034 2.171391 3.488178 2.777199 3.933482 3.584109 4.722092 1.093109 2.750824 5.035005 6.078208 6.694294 7.333549 6.202105 7.744648 8.460670 7.492345 8.518663 2.493844 3.685832 3.435655 4.591518 4.888219 4.907688 1.765752 0.000000 10.077938 2.638261 5.218996 6.242207 6.820416 2.183482 2.849045 3.487540 3.662757 4.015652 4.133262 1.092480 2.713943 4.522494 5.758267 5.653830 6.804165 6.257786 7.065833 8.050412 7.588453 8.383223 3.723619 4.316422 4.057667 5.092143 4.676001 4.132083 1.770553 1.766260 0.000000 10.979450 3.745729 4.095662 4.884504 6.248016 2.196060 2.929731 2.784203 4.099333 4.068861 2.680467 3.471077 1.092524 5.301901 6.604118 5.103341 7.672021 7.091117 6.065638 8.940985 8.446022 9.273235 3.300109 2.459910 4.853910 4.613364 2.434422 2.419631 4.351399 3.727556 3.760503 0.000000 11.262346 2.977072 4.458580 5.566435 6.376921 2.175461 2.841764 3.510546 4.257848 4.590205 3.123043 2.784866 1.093860 5.316545 6.731936 5.090367 7.722609 7.373125 6.546733 9.061642 8.763709 9.513577 3.969017 3.697117 5.159429 5.417071 3.472521 2.595044 3.779020 3.178562 2.553271 1.773209 0.000000 11.437277 4.171114 5.432060 6.273452 7.529250 2.166458 3.544161 2.887326 4.579066 4.312134 3.985263 2.678363 1.093724 5.846929 7.106868 6.333011 8.296967 7.426224 7.428500 9.538499 8.786782 9.744688 2.882515 3.071412 4.744411 5.078467 3.905624 3.794080 3.715024 2.477244 2.955727 1.759407 1.766628 0.000000 8.500133 0.963329 3.643356 4.674748 4.723775 2.820437 1.960374 3.944235 2.530615 3.721753 3.179851 2.679511 3.777387 2.765517 4.080651 3.699015 4.818207 5.014387 5.168036 6.146757 6.299666 6.774215 4.679915 4.621680 3.983650 4.631731 4.071595 3.423858 2.555221 3.761551 2.411010 4.438080 3.550909 4.562545 0.000000 6.490261 2.530459 2.774101 3.207677 3.122851 4.050502 2.631220 4.446912 2.061079 3.509907 3.228286 4.442186 5.228096 1.086892 2.142315 2.718306 2.565888 3.448156 3.337951 3.953170 4.576530 4.766643 5.377689 4.874493 3.928443 3.921467 3.951572 3.968997 4.006114 5.477683 4.619600 5.499022 5.298668 6.139470 2.443435 0.000000 9.117801 2.719343 2.133658 3.237122 2.152708 4.786495 3.362369 5.674366 4.074588 5.463059 2.860146 5.531785 5.152705 3.875686 5.030801 1.077883 5.133025 6.330224 3.156019 6.443198 7.438238 7.477261 6.708407 5.732081 6.207632 5.886710 3.836281 2.793737 5.661392 6.567227 5.301471 5.147120 4.781273 6.228571 3.352577 3.008938 0.000000 4.866546 4.770036 4.272314 4.098859 3.460034 6.234634 4.851072 6.344082 3.952175 5.099600 5.183213 6.577646 7.457436 2.634564 2.155310 3.908717 1.084721 3.390679 3.571297 2.137200 3.863516 3.376349 7.226414 6.687452 5.357705 5.139740 5.743914 5.971281 5.959341 7.563314 6.799231 7.633876 7.566784 8.360589 4.591060 2.282726 4.389473 0.000000 4.853368 5.270145 5.411573 5.127760 6.277727 4.829523 4.449763 4.046571 2.950437 2.543380 5.326273 4.983666 6.305797 2.810094 2.164747 6.086160 3.395059 1.079593 5.684663 3.868689 2.124849 3.370675 4.408529 4.605588 2.131950 2.351863 5.306912 6.342735 4.186549 5.482225 5.805149 6.586538 6.944116 6.769011 4.970849 3.851397 6.640930 4.300011 0.000000 7.001332 5.663332 3.132932 2.100729 2.154115 6.632278 5.264261 6.518324 4.870055 5.744250 4.467337 7.709114 7.351913 4.305088 4.439904 3.139337 4.146111 5.380446 1.079127 4.864797 5.961524 5.726406 7.553296 6.226874 6.563556 5.372233 4.587318 5.158094 7.542980 8.622384 8.034799 6.978307 7.567602 8.355424 6.122569 4.084209 4.169380 3.763490 5.953476 0.000000 2.867000 7.133313 6.496080 5.977949 5.531664 8.287497 7.056074 8.093753 5.877807 6.646818 7.417462 8.539090 9.623284 4.608846 3.425132 6.238617 2.154291 3.871925 5.355027 1.082473 3.399108 2.149881 8.841853 8.433338 6.683796 6.428432 7.794022 8.300389 7.757301 9.417376 8.890004 9.782517 9.856594 10.447244 6.851928 4.616551 6.807041 2.469118 4.951078 5.081169 0.000000 2.861526 7.459663 7.279242 6.710282 7.601991 7.274596 6.770138 6.440303 5.242066 4.952607 7.501418 7.367577 8.745570 4.696541 3.419314 7.772582 3.861419 2.153231 6.930552 3.397696 1.082606 2.147573 6.727015 6.887763 4.519852 4.511435 7.462330 8.554027 6.482361 7.832057 8.139756 8.973574 9.370361 9.208558 7.095330 5.545965 8.418134 4.946073 2.449740 6.849940 4.288293 0.000000 C17H20ClN3O 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 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4390228 0.1506755 0.1234722 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= 612 RedAO= T EigKep= 1.08D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 7.47D-07 NBFU= 608 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= 627 627 627 627 627 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82240344007 -1359.82240344 1 1.354837822089e+03 -7.075270449586e+03 2.415631882974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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 4.5020 275.40 0.5835 0.000 82 85 -0.10716 84 85 0.66116 84 86 0.19846 -1359.65695880 2 Singlet-A 4.6478 266.76 0.1002 0.000 82 85 -0.32173 83 85 0.12800 84 85 -0.21925 84 86 0.57135 3 Singlet-A 5.1568 240.43 0.0171 0.000 82 85 0.15137 83 85 0.68147 4 Singlet-A 5.2624 235.60 0.0028 0.000 84 87 0.56830 84 88 -0.38028 84 89 -0.11983 5 Singlet-A 5.3437 232.02 0.0106 0.000 84 87 0.36505 84 88 0.57404 84 89 -0.10679 6 Singlet-A 5.5507 223.36 0.0009 0.000 81 85 0.69176 7 Singlet-A 5.5775 222.29 0.0422 0.000 80 85 0.21067 82 85 0.42671 84 86 0.25695 84 87 -0.12205 84 89 -0.34382 8 Singlet-A 5.5933 221.67 0.0333 0.000 82 85 0.30744 84 86 0.18931 84 89 0.51866 84 91 0.14504 84 92 0.10939 84 93 -0.10818 9 Singlet-A 5.6070 221.13 0.0062 0.000 78 85 -0.12495 80 85 0.63429 81 85 0.10793 82 85 -0.14298 84 89 0.11443 10 Singlet-A 5.7718 214.81 0.0024 0.000 79 85 -0.43159 84 90 0.48424 84 92 -0.20918 PT44467.900S Sun Aug 15 06:20:38 2021 GINC-BELVIS19 PAULAPLA 15-Aug-2021 0 Electronic spectrum triticonazole_Z CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8224034 RMSD=6.736e-09 PG=C01 [X(C17H20Cl1N3O1)] 0 5.9686640224 0.0179626996 -0.2669763135 0 -2.6692965072 0.1718495494 1.7243915199 0 -2.1769575832 -1.8095617481 -0.3387840452 0 -1.3007137678 -2.1406666546 -1.323781721 0 -1.0477664418 -3.5137287375 0.4576570459 0 -3.183184479 1.9102689034 -0.0185650465 0 -2.4558756893 0.5732679224 0.3700149349 0 -2.411048465 2.3207187587 -1.291931248 0 -0.9930318411 0.8541346566 0.0269092779 0 -0.9375977737 1.9514976937 -1.0125928777 0 -3.0051719874 -0.6231481625 -0.4504293308 0 -2.9548688861 2.9493960556 1.0966800443 0 -4.6903670543 1.7638510461 -0.2509327481 0 0.003911894 0.159376531 0.5938890273 0 1.448935405 0.1973811465 0.3587133452 0 -2.0028458137 -2.63610002 0.7156565832 0 2.2169228744 -0.8672631358 0.8664166575 0 2.127509584 1.2087602225 -0.3441067898 0 -0.6535758934 -3.1680267518 -0.8002237155 0 3.5917373006 -0.9341650399 0.6781717271 0 3.5045552526 1.159216631 -0.5326494647 0 4.2280888084 0.0855236562 -0.0229118207 0 -2.5424784876 3.3804328257 -1.5222731339 0 -2.7849968265 1.7610567805 -2.1541923383 0 -0.3972491103 2.8186321576 -0.6192038247 0 -0.4062806357 1.6311362078 -1.9135905314 0 -3.0599051047 -0.3861826316 -1.5100218087 0 -4.0051417502 -0.8599988734 -0.0852624472 0 -1.8956238275 3.0694021546 1.3427412758 0 -3.3342666215 3.9241480396 0.7791838895 0 -3.4856868366 2.6645319266 2.0080506489 0 -4.9216099153 1.1307416393 -1.1107625726 0 -5.1796659821 1.3403916445 0.6309964715 0 -5.1377393445 2.7435113069 -0.4416036652 0 -2.1069849953 0.7074565928 2.2944204902 0 -0.2971213061 -0.6038052179 1.3068174599 0 -2.5749091592 -2.5440200808 1.6245550523 0 1.7204755511 -1.6670136107 1.4054518114 0 1.5893995879 2.0551189863 -0.7436516093 0 0.1241909753 -3.6841652463 -1.3416985659 0 4.1645882881 -1.7653286591 1.0690135142 0 4.0146526662 1.9472818091 -1.0718980476 Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF11/op #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 triticonazole_Z CONF11 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 40 41 42 35 16 14 14 14 12 12 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 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 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 1 1 1 14.2400000 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 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 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 1178 A 1046 A 1046 1513 1178 84 84 1945.0309931138 42 42 42 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 -0.0526520309 0.000000 8.865867 0.000000 8.348422 2.902599 0.000000 7.656394 4.063510 1.359284 0.000000 7.888487 4.221074 2.193986 2.263362 0.000000 9.348736 2.514772 3.866804 4.653747 5.848636 0.000000 8.466817 1.428643 2.501613 3.401292 4.323655 1.570842 0.000000 8.750589 3.712484 4.245292 4.597588 6.241825 1.544709 2.411982 0.000000 7.017889 2.481294 2.937804 3.299677 4.389393 2.431924 1.528568 2.429193 0.000000 7.210475 3.695539 4.016914 4.120012 5.660607 2.456105 2.473113 1.544478 1.512562 0.000000 8.998578 2.339803 1.451200 2.443519 3.607148 2.576121 1.551215 3.118888 2.541441 3.349581 0.000000 9.491170 2.861877 5.031241 5.873977 6.768853 1.541326 2.534368 2.529118 3.063223 3.084512 3.893475 0.000000 10.801080 3.243625 4.369694 5.280721 6.451627 1.532003 2.606917 2.566919 3.817731 3.833877 2.928728 2.496704 0.000000 6.028213 2.902453 3.082659 3.266452 3.823126 3.687588 2.504392 3.749634 1.340915 2.584361 3.279868 4.097730 5.032327 0.000000 4.566358 4.338843 4.202550 3.982189 4.473885 4.953066 3.922878 4.704537 2.550416 3.263885 4.600767 5.245157 6.365260 1.464529 0.000000 8.458994 3.057169 1.351046 2.213087 1.322487 4.754130 3.259562 5.363496 3.698085 5.016737 2.533059 5.678846 5.245630 3.443340 4.480047 0.000000 4.017931 5.068631 4.652593 4.335008 4.222447 6.136696 4.914935 6.019951 3.737886 4.628940 5.391099 6.431745 7.475419 2.454726 1.407492 4.577986 0.000000 4.022240 5.325713 5.257255 4.891946 5.746921 5.366709 4.682012 4.767948 3.162466 3.223882 5.450836 5.562037 6.841071 2.547687 1.406167 5.741592 2.404836 0.000000 7.368103 4.646675 2.092617 1.322259 1.362777 5.727041 4.314514 5.784186 4.120335 5.131793 3.482638 6.805663 6.396938 3.667077 4.133964 2.097944 4.038684 5.205645 0.000000 2.729402 6.443476 5.922699 5.422134 5.312981 7.380773 6.240267 7.106969 4.964098 5.630330 6.699976 7.623336 8.759896 3.751723 2.444187 5.847850 1.389254 2.789470 5.019808 0.000000 2.728530 6.647223 6.413331 5.882664 6.598542 6.749387 6.056804 6.076180 4.542518 4.537706 6.749825 6.898088 8.222025 3.810941 2.438284 6.803981 2.778849 1.390776 6.007219 2.419904 0.000000 1.758901 7.115788 6.686983 6.100479 6.404702 7.632607 6.713246 7.119315 5.277627 5.580828 7.280457 7.813458 9.077865 4.269610 2.807462 6.839391 2.396559 2.403593 5.917808 1.391484 1.391456 0.000000 9.236965 4.566390 5.335756 5.662501 7.326920 2.198414 3.386507 1.092394 3.344089 2.208455 4.170323 2.686033 2.973730 4.619248 5.440709 6.441910 6.811803 5.283278 6.853585 7.815774 6.517651 7.677571 0.000000 9.122858 4.193135 4.051510 4.256304 6.137026 2.177549 2.809054 1.093871 2.964937 2.180000 2.938659 3.465426 2.693110 4.230289 5.165845 5.308746 6.407132 5.264424 5.538235 7.479923 6.523042 7.518852 1.755140 0.000000 6.963667 4.202392 4.966505 5.089924 6.456129 2.991208 3.202836 2.180795 2.152131 1.094830 4.321527 3.082657 4.436107 2.950282 3.351966 5.840710 4.756762 3.006954 5.994878 5.628382 4.240900 5.405478 2.394402 3.029190 0.000000 6.778907 4.526110 4.177764 3.921018 5.701224 3.373460 3.245732 2.209316 2.171071 1.093950 3.738566 4.158707 4.597330 2.936288 3.265095 5.260348 4.566359 3.010278 4.932819 5.411298 4.174248 5.238412 2.788639 2.394381 1.756606 0.000000 9.122695 3.305360 2.043869 2.491516 4.207375 2.741046 2.195435 2.792113 2.858760 3.196306 1.087145 4.234621 2.977643 3.756468 4.915522 3.336637 5.807221 5.550898 3.746050 7.023733 6.814371 7.453111 3.802009 2.258576 4.260767 3.357702 0.000000 10.014022 2.474680 2.075620 3.238514 4.010376 2.890406 2.159110 3.756880 3.467512 4.263130 1.090589 4.124506 2.716904 4.192002 5.573341 2.793778 6.294429 6.477359 4.131726 7.635503 7.789283 8.287580 4.710164 3.555159 5.180184 4.743452 1.774236 0.000000 8.587753 3.023249 5.168265 5.882948 6.696256 2.203306 2.736926 2.787057 2.730109 2.777611 4.252233 1.094051 3.472010 3.554893 4.516956 5.740861 5.712903 4.742684 6.711222 6.825052 6.027258 6.947546 2.953552 3.838137 2.481379 3.858814 4.629781 4.682889 0.000000 10.143828 3.926238 5.955220 6.733482 7.788034 2.171391 3.488178 2.777199 3.933482 3.584109 4.722092 1.093109 2.750824 5.035005 6.078208 6.694294 7.333549 6.202105 7.744648 8.460670 7.492345 8.518663 2.493844 3.685832 3.435655 4.591518 4.888219 4.907688 1.765752 0.000000 10.077938 2.638261 5.218996 6.242207 6.820416 2.183482 2.849045 3.487540 3.662757 4.015652 4.133262 1.092480 2.713943 4.522494 5.758267 5.653830 6.804165 6.257786 7.065833 8.050412 7.588453 8.383223 3.723619 4.316422 4.057667 5.092143 4.676001 4.132083 1.770553 1.766260 0.000000 10.979450 3.745729 4.095662 4.884504 6.248016 2.196060 2.929731 2.784203 4.099333 4.068861 2.680467 3.471077 1.092524 5.301901 6.604118 5.103341 7.672021 7.091117 6.065638 8.940985 8.446022 9.273235 3.300109 2.459910 4.853910 4.613364 2.434422 2.419631 4.351399 3.727556 3.760503 0.000000 11.262346 2.977072 4.458580 5.566435 6.376921 2.175461 2.841764 3.510546 4.257848 4.590205 3.123043 2.784866 1.093860 5.316545 6.731936 5.090367 7.722609 7.373125 6.546733 9.061642 8.763709 9.513577 3.969017 3.697117 5.159429 5.417071 3.472521 2.595044 3.779020 3.178562 2.553271 1.773209 0.000000 11.437277 4.171114 5.432060 6.273452 7.529250 2.166458 3.544161 2.887326 4.579066 4.312134 3.985263 2.678363 1.093724 5.846929 7.106868 6.333011 8.296967 7.426224 7.428500 9.538499 8.786782 9.744688 2.882515 3.071412 4.744411 5.078467 3.905624 3.794080 3.715024 2.477244 2.955727 1.759407 1.766628 0.000000 8.500133 0.963329 3.643356 4.674748 4.723775 2.820437 1.960374 3.944235 2.530615 3.721753 3.179851 2.679511 3.777387 2.765517 4.080651 3.699015 4.818207 5.014387 5.168036 6.146757 6.299666 6.774215 4.679915 4.621680 3.983650 4.631731 4.071595 3.423858 2.555221 3.761551 2.411010 4.438080 3.550909 4.562545 0.000000 6.490261 2.530459 2.774101 3.207677 3.122851 4.050502 2.631220 4.446912 2.061079 3.509907 3.228286 4.442186 5.228096 1.086892 2.142315 2.718306 2.565888 3.448156 3.337951 3.953170 4.576530 4.766643 5.377689 4.874493 3.928443 3.921467 3.951572 3.968997 4.006114 5.477683 4.619600 5.499022 5.298668 6.139470 2.443435 0.000000 9.117801 2.719343 2.133658 3.237122 2.152708 4.786495 3.362369 5.674366 4.074588 5.463059 2.860146 5.531785 5.152705 3.875686 5.030801 1.077883 5.133025 6.330224 3.156019 6.443198 7.438238 7.477261 6.708407 5.732081 6.207632 5.886710 3.836281 2.793737 5.661392 6.567227 5.301471 5.147120 4.781273 6.228571 3.352577 3.008938 0.000000 4.866546 4.770036 4.272314 4.098859 3.460034 6.234634 4.851072 6.344082 3.952175 5.099600 5.183213 6.577646 7.457436 2.634564 2.155310 3.908717 1.084721 3.390679 3.571297 2.137200 3.863516 3.376349 7.226414 6.687452 5.357705 5.139740 5.743914 5.971281 5.959341 7.563314 6.799231 7.633876 7.566784 8.360589 4.591060 2.282726 4.389473 0.000000 4.853368 5.270145 5.411573 5.127760 6.277727 4.829523 4.449763 4.046571 2.950437 2.543380 5.326273 4.983666 6.305797 2.810094 2.164747 6.086160 3.395059 1.079593 5.684663 3.868689 2.124849 3.370675 4.408529 4.605588 2.131950 2.351863 5.306912 6.342735 4.186549 5.482225 5.805149 6.586538 6.944116 6.769011 4.970849 3.851397 6.640930 4.300011 0.000000 7.001332 5.663332 3.132932 2.100729 2.154115 6.632278 5.264261 6.518324 4.870055 5.744250 4.467337 7.709114 7.351913 4.305088 4.439904 3.139337 4.146111 5.380446 1.079127 4.864797 5.961524 5.726406 7.553296 6.226874 6.563556 5.372233 4.587318 5.158094 7.542980 8.622384 8.034799 6.978307 7.567602 8.355424 6.122569 4.084209 4.169380 3.763490 5.953476 0.000000 2.867000 7.133313 6.496080 5.977949 5.531664 8.287497 7.056074 8.093753 5.877807 6.646818 7.417462 8.539090 9.623284 4.608846 3.425132 6.238617 2.154291 3.871925 5.355027 1.082473 3.399108 2.149881 8.841853 8.433338 6.683796 6.428432 7.794022 8.300389 7.757301 9.417376 8.890004 9.782517 9.856594 10.447244 6.851928 4.616551 6.807041 2.469118 4.951078 5.081169 0.000000 2.861526 7.459663 7.279242 6.710282 7.601991 7.274596 6.770138 6.440303 5.242066 4.952607 7.501418 7.367577 8.745570 4.696541 3.419314 7.772582 3.861419 2.153231 6.930552 3.397696 1.082606 2.147573 6.727015 6.887763 4.519852 4.511435 7.462330 8.554027 6.482361 7.832057 8.139756 8.973574 9.370361 9.208558 7.095330 5.545965 8.418134 4.946073 2.449740 6.849940 4.288293 0.000000 C17H20ClN3O 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 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4390228 0.1506755 0.1234722 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= 1046 RedAO= T EigKep= 1.16D-06 NBF= 1046 NBsUse= 1041 1.00D-06 EigRej= 7.25D-07 NBFU= 1041 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= 1156 1156 1156 1156 1156 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82794192911 -1359.88698677174 -0.059044842638 -1359.88687630688 0.000110464865 -1359.88729749271 -0.000421185833 -1359.88732171591 -0.000024223201 -1359.88732894759 -0.000007231673 -1359.88732972295 -0.000000775358 -1359.88732976309 -0.000000040143 -1359.88732977389 -0.000000010799 -1359.88732977489 -0.000000001004 -1359.88732977497 -0.000000000080 -1359.88732977495 0.000000000021 -1359.88732977 12 1.354543761191e+03 -7.075356193278e+03 2.415946761229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068531 LenY= 3770679669 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. PT41036.400S Sun Aug 15 07:03:24 2021 GINC-BELVIS19 PAULAPLA 15-Aug-2021 0 Single Point triticonazole_Z CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8873298 RMSD=6.712e-09 Dipole=-1.2686416,1.5641446,0.075376 Quadrupole=-0.8585358,-0.9967661,1.8553019,-4.1141512,0.4340931,-1.2742246 PG=C01 [X(C17H20Cl1N3O1)] 0 5.9686640224 0.0179626996 -0.2669763135 0 -2.6692965072 0.1718495494 1.7243915199 0 -2.1769575832 -1.8095617481 -0.3387840452 0 -1.3007137678 -2.1406666546 -1.323781721 0 -1.0477664418 -3.5137287375 0.4576570459 0 -3.183184479 1.9102689034 -0.0185650465 0 -2.4558756893 0.5732679224 0.3700149349 0 -2.411048465 2.3207187587 -1.291931248 0 -0.9930318411 0.8541346566 0.0269092779 0 -0.9375977737 1.9514976937 -1.0125928777 0 -3.0051719874 -0.6231481625 -0.4504293308 0 -2.9548688861 2.9493960556 1.0966800443 0 -4.6903670543 1.7638510461 -0.2509327481 0 0.003911894 0.159376531 0.5938890273 0 1.448935405 0.1973811465 0.3587133452 0 -2.0028458137 -2.63610002 0.7156565832 0 2.2169228744 -0.8672631358 0.8664166575 0 2.127509584 1.2087602225 -0.3441067898 0 -0.6535758934 -3.1680267518 -0.8002237155 0 3.5917373006 -0.9341650399 0.6781717271 0 3.5045552526 1.159216631 -0.5326494647 0 4.2280888084 0.0855236562 -0.0229118207 0 -2.5424784876 3.3804328257 -1.5222731339 0 -2.7849968265 1.7610567805 -2.1541923383 0 -0.3972491103 2.8186321576 -0.6192038247 0 -0.4062806357 1.6311362078 -1.9135905314 0 -3.0599051047 -0.3861826316 -1.5100218087 0 -4.0051417502 -0.8599988734 -0.0852624472 0 -1.8956238275 3.0694021546 1.3427412758 0 -3.3342666215 3.9241480396 0.7791838895 0 -3.4856868366 2.6645319266 2.0080506489 0 -4.9216099153 1.1307416393 -1.1107625726 0 -5.1796659821 1.3403916445 0.6309964715 0 -5.1377393445 2.7435113069 -0.4416036652 0 -2.1069849953 0.7074565928 2.2944204902 0 -0.2971213061 -0.6038052179 1.3068174599 0 -2.5749091592 -2.5440200808 1.6245550523 0 1.7204755511 -1.6670136107 1.4054518114 0 1.5893995879 2.0551189863 -0.7436516093 0 0.1241909753 -3.6841652463 -1.3416985659 0 4.1645882881 -1.7653286591 1.0690135142 0 4.0146526662 1.9472818091 -1.0718980476