Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triticonazole_Z CONF26 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-2609367/Gau-32426.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609367/" chk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF26/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 CONF26 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 1.727 1.3929 0.9698 1.3354 1.4497 1.3369 1.3132 1.3106 1.344 1.5611 1.5331 1.5326 1.5242 1.524 1.5495 1.5349 1.0912 1.094 1.5047 1.3344 1.0936 1.0934 1.0922 1.0902 1.091 1.0917 1.0887 1.09 1.0909 1.0917 1.4607 1.0857 1.399 1.3982 1.0794 1.3823 1.0831 1.3842 1.0788 1.0785 1.3855 1.0812 1.3853 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 21 108.9643 121.3163 109.1241 129.534 103.2207 102.7359 102.0966 108.3269 116.4162 109.5232 111.9001 108.3239 114.2591 110.491 109.8546 101.8752 114.8588 104.7383 105.4546 111.8537 110.4389 112.4802 110.6006 106.0952 108.9755 121.2893 129.6833 105.1983 111.2403 111.5174 110.2191 112.5131 106.2497 115.2889 108.3392 106.948 107.4321 111.3544 107.1698 112.8985 109.5942 111.487 107.7636 107.0669 107.8275 113.0854 112.0864 109.6086 108.1876 106.5565 106.9936 130.161 115.8636 113.9442 117.522 125.3629 117.1148 110.5048 123.133 126.3621 122.1359 119.0784 118.7851 121.4454 120.7705 117.7795 114.4122 121.8965 123.691 119.1867 120.4632 120.3501 119.8023 120.104 120.0934 119.8707 119.8165 120.3124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87.5178 -158.3167 -43.2485 -178.7927 -0.4657 -45.9622 74.4134 -170.3641 136.0874 -103.5369 11.6856 0.3107 -179.8087 178.4575 -1.662 0.4872 -179.7004 -0.0114 -179.8872 -0.3078 179.8836 158.4024 39.2503 -73.3277 42.8694 -76.2826 171.1394 -79.43 161.4179 48.8399 -37.3448 -159.9132 82.1674 77.3123 -45.2561 -163.1755 -162.5521 74.8796 -43.0399 51.4372 171.5632 -69.1375 -59.1525 60.9735 -179.7272 178.5505 -61.3235 57.9757 -66.6031 56.0213 174.6668 50.2618 172.8862 -68.4683 171.0959 -66.2797 52.3658 -149.5381 28.0821 -27.7491 149.8711 92.2185 -90.1613 59.8854 -60.9848 -178.049 -70.5612 168.5686 51.5044 178.5602 57.69 -59.3742 20.5037 -98.8257 142.753 142.6693 23.3399 -95.0814 -98.9014 141.7692 23.3478 5.0151 125.0229 -116.588 -172.3422 -52.3343 66.0547 -178.9931 -1.172 -1.9178 175.9034 171.5817 -8.63 -6.2732 173.5151 -179.6694 0.0472 0.5246 -179.7588 179.7111 -1.0882 -0.4998 178.7009 -0.1726 179.8417 -179.89 0.1242 0.1285 179.9222 -179.0953 0.6985 -179.9754 -0.2235 0.0103 179.7622 179.9973 0.2453 0.2035 -179.5485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1895.6363394728 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= 1.14D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.92D-07 NBFU= 608 Berny optimization. local minimum Step number 14 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00302 0.00352 0.00495 0.00587 0.00733 0.00879 0.01184 0.01723 0.01863 0.02116 0.02135 0.02193 0.02214 0.02257 0.02280 0.02290 0.02291 0.02304 0.02339 0.02614 0.02628 0.02777 0.02939 0.03214 0.03382 0.04272 0.04504 0.04995 0.05113 0.05321 0.05442 0.05490 0.05534 0.05647 0.05710 0.05843 0.05982 0.06589 0.07228 0.07309 0.07697 0.08470 0.09810 0.09955 0.10360 0.11012 0.13143 0.15474 0.15859 0.15932 0.15984 0.15992 0.15998 0.16000 0.16000 0.16003 0.16005 0.16034 0.16054 0.16083 0.16178 0.16902 0.17658 0.20386 0.21368 0.21993 0.22997 0.23468 0.23859 0.24415 0.24876 0.25003 0.26776 0.27374 0.27570 0.28518 0.29100 0.29923 0.30055 0.31138 0.31532 0.32912 0.34345 0.34387 0.34411 0.34542 0.34588 0.34616 0.34674 0.34697 0.34730 0.34787 0.34962 0.35260 0.35506 0.35661 0.35737 0.35843 0.35852 0.36087 0.36513 0.37235 0.37577 0.39985 0.42577 0.43190 0.44160 0.46656 0.46981 0.47707 0.48191 0.49935 0.50983 0.53912 0.54840 0.57660 0.59590 0.60300 0.67605 -1.14820354e-07 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 3.32423 2.67463 1.83781 2.56505 2.76353 2.54752 2.50394 2.49942 2.56502 2.97513 2.91805 2.91462 2.89523 2.89268 2.94287 2.92476 2.06392 2.06915 2.86086 2.53106 2.06827 2.06870 2.06327 2.06008 2.06442 2.06688 2.06071 2.06170 2.06490 2.06711 2.77087 2.05381 2.65948 2.65783 2.03957 2.62548 2.04971 2.62891 2.04071 2.03899 2.62986 2.04567 2.62882 2.04592 1.89217 2.11651 1.90313 2.26351 1.79743 1.79471 1.77805 1.88438 2.02279 1.91885 1.96177 1.89383 1.98345 1.93370 1.90184 1.78017 2.01757 1.83751 1.84583 1.94813 1.91999 1.96308 1.92809 1.85977 1.89659 2.11801 2.26567 1.83847 1.95035 1.94198 1.91787 1.96101 1.85607 2.01233 1.88932 1.86386 1.86202 1.94087 1.89227 1.95730 1.91247 1.93072 1.89076 1.87226 1.89883 1.96589 1.94319 1.91329 1.88916 1.87069 1.87817 2.26620 2.01255 2.00251 2.05910 2.17721 2.04686 1.93025 2.14507 2.20785 2.12831 2.07885 2.07599 2.11970 2.10121 2.06205 1.99922 2.12568 2.15829 2.07802 2.10856 2.09661 2.08569 2.10401 2.09348 2.08793 2.08759 2.10764 1.53906 -2.75203 -0.73827 -3.14145 -0.00741 -0.83661 1.24656 -3.00239 2.31425 -1.88576 0.14847 0.00548 3.14137 3.13868 -0.00860 0.00722 -3.13675 -0.00099 -3.13663 -0.00408 3.13993 2.77407 0.69210 -1.29084 0.75370 -1.32827 2.97198 -1.37383 2.82738 0.84444 -0.62915 -2.76934 1.45315 1.36587 -0.77432 -2.83501 -2.80574 1.33726 -0.72343 0.92096 3.02130 -1.16843 -1.00503 1.09531 -3.09443 3.12623 -1.05661 1.03684 -1.16620 0.95966 3.03582 0.86861 2.99447 -1.21256 2.99449 -1.16284 0.91331 -2.63473 0.43247 -0.51796 2.54924 1.59496 -1.62103 1.06771 -1.03048 -3.09067 -1.19095 2.99405 0.93386 -3.14056 1.04444 -1.01575 0.31827 -1.76362 2.44768 2.44891 0.36702 -1.70487 -1.75868 2.44262 0.37073 0.13321 2.23658 -1.98384 -2.92566 -0.82229 1.24047 -3.08784 -0.01717 -0.03804 3.03262 2.84376 -0.30408 -0.22724 2.90811 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0.00002 0.00009 0.00008 0.00011 0.00015 0.00014 0.00017 0.00011 0.00010 0.00013 -0.00014 -0.00014 -0.00015 -0.00015 -0.00016 -0.00017 0.00000 0.00006 0.00001 0.00007 0.00031 0.00033 0.00025 0.00027 0.00002 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00005 -0.00001 -0.00003 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00005 0.00003 0.00001 -0.00001 3.32436 2.67474 1.83782 2.56512 2.76358 2.54744 2.50387 2.49942 2.56501 2.97503 2.91808 2.91461 2.89525 2.89266 2.94279 2.92475 2.06393 2.06916 2.86090 2.53106 2.06826 2.06870 2.06327 2.06010 2.06442 2.06688 2.06071 2.06171 2.06490 2.06711 2.77090 2.05381 2.65949 2.65784 2.03958 2.62551 2.04971 2.62894 2.04070 2.03900 2.62983 2.04565 2.62881 2.04591 1.89209 2.11654 1.90314 2.26348 1.79741 1.79470 1.77806 1.88443 2.02285 1.91880 1.96174 1.89379 1.98352 1.93356 1.90179 1.78022 2.01761 1.83754 1.84581 1.94815 1.92000 1.96314 1.92807 1.85973 1.89658 2.11805 2.26564 1.83847 1.95034 1.94199 1.91788 1.96103 1.85604 2.01235 1.88934 1.86379 1.86207 1.94093 1.89219 1.95736 1.91249 1.93077 1.89071 1.87222 1.89878 1.96590 1.94324 1.91331 1.88915 1.87066 1.87813 2.26628 2.01252 2.00246 2.05907 2.17725 2.04686 1.93026 2.14512 2.20779 2.12832 2.07883 2.07600 2.11970 2.10120 2.06205 1.99924 2.12567 2.15827 2.07798 2.10857 2.09664 2.08565 2.10402 2.09350 2.08791 2.08755 2.10770 1.53841 -2.75267 -0.73898 -3.14115 -0.00721 -0.83635 1.24692 -3.00216 2.31464 -1.88527 0.14883 0.00512 3.14126 3.13821 -0.00883 0.00724 -3.13685 -0.00064 -3.13655 -0.00431 3.13983 2.77393 0.69207 -1.29095 0.75359 -1.32827 2.97189 -1.37396 2.82736 0.84433 -0.62919 -2.76946 1.45308 1.36588 -0.77439 -2.83504 -2.80583 1.33708 -0.72357 0.92086 3.02120 -1.16855 -1.00516 1.09518 -3.09456 3.12620 -1.05665 1.03679 -1.16628 0.95960 3.03575 0.86856 2.99444 -1.21260 2.99433 -1.16298 0.91318 -2.63467 0.43254 -0.51786 2.54935 1.59513 -1.62084 1.06794 -1.03033 -3.09048 -1.19080 2.99413 0.93398 -3.14050 1.04442 -1.01573 0.31837 -1.76353 2.44779 2.44906 0.36715 -1.70471 -1.75856 2.44272 0.37086 0.13307 2.23644 -1.98400 -2.92581 -0.82245 1.24031 -3.08784 -0.01711 -0.03803 3.03270 2.84407 -0.30374 -0.22699 2.90839 -3.12870 0.00484 0.01864 -3.13100 3.13315 -0.03173 -0.01462 3.10369 -0.00894 3.13434 3.14070 0.00079 0.00110 3.13663 -3.11771 0.01782 -3.14009 -0.00544 -0.00017 3.13447 -3.13925 0.00929 0.00837 -3.12628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001580 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.285131e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 1.7591 1.4154 0.9725 1.3574 1.4624 1.3481 1.325 1.3226 1.3574 1.5744 1.5442 1.5424 1.5321 1.5307 1.5573 1.5477 1.0922 1.0949 1.5139 1.3394 1.0945 1.0947 1.0918 1.0901 1.0924 1.0937 1.0905 1.091 1.0927 1.0939 1.4663 1.0868 1.4073 1.4065 1.0793 1.3893 1.0847 1.3912 1.0799 1.079 1.3917 1.0825 1.3911 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.4135 121.2671 109.0415 129.6897 102.9852 102.8296 101.8748 107.9669 115.8975 109.9418 112.4009 108.5086 113.6433 110.7931 108.9677 101.9965 115.5985 105.2816 105.7583 111.6197 110.0075 112.476 110.4716 106.5571 108.6664 121.3533 129.8132 105.3366 111.7469 111.2675 109.8858 112.3576 106.3448 115.2978 108.2498 106.7915 106.6858 111.2039 108.4191 112.145 109.5762 110.6224 108.3324 107.2724 108.7949 112.6372 111.3364 109.6236 108.2411 107.1828 107.6113 129.8439 115.3107 114.7353 117.9776 124.7448 117.2767 110.595 122.9033 126.5007 121.9432 119.1096 118.9457 121.4496 120.3905 118.1469 114.5469 121.7923 123.6607 119.0617 120.8115 120.1267 119.5011 120.5506 119.9473 119.6297 119.6104 120.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.1815 -157.68 -42.2998 -179.992 -0.4244 -47.9345 71.4228 -172.0245 132.5968 -108.0459 8.5067 0.3137 179.9874 179.8334 -0.493 0.4134 -179.7224 -0.0567 -179.7159 -0.2339 179.9048 158.9425 39.6544 -73.9598 43.1841 -76.104 170.2817 -78.7148 161.9971 48.3829 -36.0476 -158.6715 83.2596 78.2585 -44.3654 -162.4343 -160.7569 76.6192 -41.4497 52.7671 173.1077 -66.9463 -57.5842 62.7564 -177.2977 179.1199 -60.5395 59.4064 -66.8182 54.9844 173.9395 49.7678 171.5704 -69.4746 171.5714 -66.626 52.329 -150.9589 24.7787 -29.6771 146.0606 91.3844 -92.878 61.175 -59.0421 -177.0825 -68.2363 171.5466 53.5062 -179.9408 59.8421 -58.1983 18.2357 -101.0479 140.2415 140.3121 21.0284 -97.6821 -100.7647 139.9517 21.2411 7.6322 128.1465 -113.6659 -167.628 -47.1138 71.0739 -176.92 -0.9839 -2.1796 173.7565 162.9352 -17.4223 -13.02 166.6225 -179.262 0.2772 1.0684 -179.3923 179.5155 -1.8177 -0.8397 177.8271 -0.5113 179.5854 179.9487 0.0453 0.0657 179.716 -178.6301 1.0202 -179.9126 -0.3117 -0.0086 179.5923 -179.8687 0.5303 0.4788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0500273015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.661470 0.000000 10.344280 2.948013 0.000000 10.878324 2.766982 1.335398 0.000000 12.479160 4.841213 2.175442 2.233747 0.000000 9.193456 2.482710 3.235654 3.699987 4.936958 0.000000 8.416793 1.392902 2.534132 2.985697 4.611184 1.561060 0.000000 8.676319 3.664031 3.981736 4.808034 5.693554 1.533111 2.406327 0.000000 6.968155 2.397660 3.780010 4.386540 5.929849 2.395506 1.523955 2.414742 0.000000 7.151123 3.630658 4.484600 5.308868 6.481711 2.441436 2.465291 1.534937 1.504659 0.000000 8.947181 2.409798 1.449736 2.428481 3.590704 2.621352 1.549483 3.071518 2.434092 3.198567 0.000000 9.108296 2.803718 4.522305 4.660745 6.160341 1.532641 2.508089 2.503979 2.977461 3.059464 3.923651 0.000000 10.694679 3.277823 3.033690 3.366421 4.104886 1.524157 2.622406 2.533104 3.803024 3.805741 3.109469 2.478075 0.000000 5.987161 2.773463 4.542990 4.978122 6.713136 3.617983 2.493044 3.725118 1.334378 2.570734 3.220812 3.916429 5.004432 0.000000 4.529202 4.195553 5.915370 6.407657 8.082373 4.860927 3.906596 4.666792 2.535426 3.237726 4.540733 5.002212 6.316683 1.460711 0.000000 11.386681 4.261341 1.336882 2.177224 1.310640 4.117512 3.726157 4.644595 4.892724 5.344236 2.521183 5.499686 3.544739 5.735335 7.047793 0.000000 3.979690 4.860054 6.781559 7.094131 8.905981 5.995095 4.907668 5.986290 3.726978 4.606841 5.507624 5.996928 7.416761 2.445337 1.399050 7.967207 0.000000 3.985505 5.234756 6.668107 7.346547 8.815479 5.315167 4.652774 4.718282 3.137046 3.184614 5.227254 5.485952 6.789758 2.540238 1.398226 7.673747 2.386533 0.000000 12.138435 4.046487 2.076046 1.313218 1.343956 4.660467 4.190498 5.711437 5.610488 6.396998 3.470274 5.656919 3.947721 6.262730 7.683173 2.073799 8.378295 8.578604 0.000000 2.699172 6.231092 8.104690 8.461628 10.228782 7.229993 6.226411 7.067316 4.947424 5.603657 6.797039 7.167960 8.688664 3.737996 2.434191 9.253409 1.382250 2.772598 9.738434 0.000000 2.698305 6.528467 8.008701 8.675412 10.149414 6.671994 6.024781 6.021716 4.514068 4.496529 6.569107 6.742240 8.155722 3.797733 2.427047 8.999787 2.758785 1.384234 9.912376 2.403376 0.000000 1.727000 6.948656 8.643209 9.166480 10.789623 7.514978 6.694284 7.075269 5.259139 5.550942 7.249267 7.486140 9.008496 4.260448 2.802208 9.711856 2.387059 2.396121 10.431750 1.385498 1.385331 0.000000 9.067549 4.509379 4.940819 5.702386 6.487363 2.187801 3.375775 1.091161 3.310557 2.197152 4.139984 2.657515 2.926995 4.553518 5.342682 5.505791 6.668593 5.217961 6.531046 7.658638 6.424495 7.545895 0.000000 9.206131 4.177676 3.679441 4.716238 5.193609 2.172276 2.825284 1.094035 2.995575 2.175926 2.914064 3.444500 2.664614 4.289527 5.237173 4.065456 6.572384 5.235648 5.458430 7.647875 6.525239 7.620790 1.746267 0.000000 6.704281 4.184707 5.475860 6.187478 7.475917 3.026370 3.237801 2.183665 2.144181 1.093646 4.208163 3.125106 4.443598 2.880687 3.199392 6.380806 4.518190 2.925493 7.310626 5.364732 4.100776 5.185667 2.383933 3.015304 0.000000 6.915179 4.433895 4.817028 5.815590 6.756701 3.332851 3.201707 2.186929 2.172407 1.093386 3.488889 4.128365 4.536350 2.989230 3.368520 5.521663 4.759227 3.012609 6.841655 5.618576 4.227615 5.393593 2.787547 2.357387 1.749505 0.000000 8.417944 2.645627 2.071521 2.815747 4.092121 3.521572 2.146606 3.894725 2.596870 3.627547 1.092249 4.654300 4.159898 2.925006 4.136126 3.103413 4.926211 4.952882 3.886503 6.195368 6.215241 6.746973 4.984201 3.788857 4.585605 3.777398 0.000000 8.962210 3.355684 2.052273 3.285538 3.887377 2.832132 2.195400 2.738910 2.669609 2.935013 1.090236 4.278827 3.282629 3.608080 4.746069 2.627043 5.862177 5.154303 4.111478 7.054077 6.472248 7.311040 3.777251 2.256618 4.023535 2.947771 1.756328 0.000000 8.128727 2.936896 5.078289 5.258273 6.915517 2.200089 2.709593 2.776160 2.631730 2.766521 4.225250 1.090966 3.456348 3.326045 4.208692 6.161727 5.155381 4.667107 6.377591 6.250251 5.849655 6.542749 2.940326 3.830696 2.545992 3.853605 4.760955 4.576844 0.000000 9.703615 3.872420 5.275458 5.467263 6.727886 2.159379 3.461059 2.741687 3.843802 3.547651 4.757486 1.091666 2.716160 4.848422 5.814274 6.093704 6.863600 6.107760 6.331538 7.955115 7.307467 8.144140 2.450136 3.649168 3.453988 4.557481 5.579306 4.949869 1.763136 0.000000 9.660120 2.605914 4.574028 4.394099 6.054882 2.180983 2.832040 3.466102 3.585254 3.994519 4.218896 1.088717 2.715919 4.336511 5.505040 5.598874 6.322674 6.188229 5.349664 7.544256 7.430448 8.028666 3.693773 4.303023 4.103653 5.060559 4.892029 4.787695 1.752910 1.762037 0.000000 11.021197 3.815959 2.625178 3.254641 3.438849 2.194067 2.974591 2.751844 4.127717 4.048918 2.904962 3.453426 1.089985 5.355287 6.655978 2.774427 7.800622 7.064545 3.625146 9.064718 8.434672 9.339122 3.246774 2.427358 4.853201 4.550137 3.990690 2.838967 4.340670 3.684647 3.766166 0.000000 11.166965 3.069741 2.957673 2.839172 3.783312 2.182505 2.882257 3.489918 4.270396 4.586958 3.362635 2.791631 1.090853 5.313045 6.705637 3.536221 7.665409 7.360900 3.338866 8.990135 8.729861 9.458686 3.930885 3.675084 5.203914 5.375673 4.314590 3.817667 3.791127 3.162463 2.584223 1.766432 0.000000 11.230988 4.181099 4.092717 4.391303 4.933340 2.152133 3.543669 2.840854 4.533382 4.262444 4.146631 2.641076 1.091705 5.769717 6.992571 4.455204 8.134158 7.337439 4.844691 9.354694 8.665565 9.584592 2.814804 3.034657 4.720159 5.008503 5.203323 4.191153 3.675512 2.419087 2.939432 1.748731 1.754391 0.000000 9.531778 0.969838 2.476821 1.937792 4.110518 2.876402 1.938758 4.177638 3.215123 4.374969 2.451568 3.350669 3.220128 3.630744 5.065240 3.740477 5.672750 6.119809 3.177440 7.053561 7.419592 7.819747 5.031055 4.523898 5.025515 5.118213 2.734512 3.486456 3.710343 4.341728 2.974598 3.650281 2.754255 4.186527 0.000000 6.455096 2.375302 4.377771 4.559426 6.476250 3.967287 2.619860 4.421399 2.055069 3.495470 3.259674 4.215559 5.202973 1.085711 2.144696 5.647825 2.562792 3.446798 5.858312 3.944252 4.569713 4.763093 5.302911 4.949982 3.861787 3.970700 2.785318 3.918812 3.723030 5.249695 4.371452 5.580402 5.292994 6.058802 3.128640 0.000000 11.395669 4.951052 2.128302 3.206198 2.135470 4.433194 4.159109 4.606265 5.103029 5.309027 2.857842 5.918791 3.924681 6.009167 7.211700 1.079355 8.223617 7.662081 3.130674 9.442080 8.953270 9.764369 5.422161 3.817618 6.375879 5.295905 3.431335 2.528428 6.543800 6.423226 6.191098 2.979627 4.176251 4.727541 4.579761 6.083955 0.000000 4.826417 4.519411 6.570746 6.696778 8.623623 6.072524 4.854501 6.321942 3.948785 5.087264 5.439386 6.043598 7.404391 2.623707 2.145528 7.806053 1.083084 3.371718 7.969655 2.127313 3.841822 3.363635 7.073372 6.910212 5.106655 5.365213 4.784775 5.975341 5.276689 6.996013 6.187536 7.820093 7.499511 8.185888 5.242126 2.272172 8.188374 0.000000 4.812915 5.248506 6.386728 7.197039 8.481715 4.841977 4.415489 3.989020 2.922102 2.490593 4.946090 5.137700 6.268733 2.808056 2.159203 7.285401 3.378527 1.078775 8.371226 3.850741 2.114664 3.359147 4.406717 4.441061 2.236173 2.139141 4.856761 4.686369 4.424730 5.638074 5.976141 6.477600 6.966438 6.737124 6.108709 3.856087 7.168431 4.283784 0.000000 12.908414 4.630744 3.114219 2.093867 2.139464 5.439079 5.009194 6.612739 6.458683 7.313135 4.452680 6.252262 4.653426 7.035068 8.462524 3.116360 9.059881 9.436134 1.078461 10.428169 10.758988 11.204771 7.383575 6.433786 8.174029 7.825177 4.802604 5.161340 6.994526 6.906694 5.780681 4.456762 3.862828 5.458712 3.684852 6.524973 4.143870 8.555879 9.285096 0.000000 2.848430 6.886394 8.836857 9.088326 10.919692 8.110970 7.041878 8.055803 5.859702 6.621820 7.595854 7.989555 9.544388 4.588896 3.410795 10.008778 2.143572 3.853773 10.355616 1.081179 3.384454 2.145309 8.664188 8.646276 6.389841 6.670627 6.922401 7.933662 7.068520 8.807470 8.266025 9.944174 9.764587 10.236466 7.660581 4.597716 10.254253 2.451986 4.931878 10.979247 0.000000 2.842494 7.363842 8.682527 9.443269 10.789888 7.213834 6.725901 6.370763 5.203120 4.897064 7.232849 7.304690 8.671094 4.678018 3.403556 9.591008 3.840071 2.141676 10.648300 3.382866 1.081297 2.142552 6.647466 6.818029 4.424019 4.488542 6.956185 6.997966 6.433843 7.749257 8.084910 8.906710 9.338858 9.097321 8.256425 5.535647 9.444145 4.923103 2.429467 11.536474 4.277352 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6716090 0.1027599 0.0971489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.713325 0.000000 10.485049 2.968955 0.000000 11.026614 2.797494 1.357368 0.000000 12.661486 4.873775 2.195702 2.256644 0.000000 9.202523 2.503826 3.250458 3.731206 4.926640 0.000000 8.463955 1.415356 2.551495 3.026867 4.634020 1.574369 0.000000 8.691211 3.697514 4.001858 4.849418 5.685395 1.544163 2.421484 0.000000 7.004329 2.425824 3.810345 4.439712 5.968726 2.413220 1.530742 2.434495 0.000000 7.171146 3.669491 4.495014 5.350157 6.483475 2.465355 2.473552 1.547717 1.513900 0.000000 9.064225 2.421001 1.462395 2.457967 3.623992 2.649989 1.557298 3.108402 2.454571 3.209683 0.000000 9.050440 2.812848 4.540382 4.688503 6.153549 1.542351 2.521021 2.527424 2.991344 3.105587 3.949869 0.000000 10.720105 3.283855 3.028024 3.365076 4.052921 1.532088 2.633047 2.556339 3.824781 3.834486 3.131471 2.495278 0.000000 6.033355 2.786429 4.607641 5.053695 6.799877 3.623514 2.504123 3.744239 1.339377 2.585039 3.270627 3.887806 5.018492 0.000000 4.569147 4.211039 5.995483 6.496139 8.189537 4.861219 3.920802 4.680548 2.541741 3.248655 4.604637 4.957194 6.329545 1.466280 0.000000 11.552421 4.285935 1.348089 2.203130 1.322635 4.107357 3.737444 4.634636 4.918987 5.334073 2.544402 5.496796 3.506409 5.810416 7.143115 0.000000 4.018489 4.861174 6.929460 7.233929 9.096951 5.959288 4.927268 5.975141 3.735501 4.603770 5.633100 5.856289 7.401147 2.463067 1.407336 8.148163 0.000000 4.022887 5.270154 6.693450 7.398910 8.857675 5.351406 4.666742 4.754873 3.145962 3.209839 5.237647 5.531749 6.830855 2.545345 1.406462 7.698461 2.402700 0.000000 12.309983 4.082177 2.099144 1.325026 1.357351 4.670447 4.226671 5.729318 5.661947 6.424236 3.505048 5.666151 3.915063 6.348945 7.785932 2.095007 8.546302 8.634607 0.000000 2.729802 6.240987 8.257872 8.608972 10.430430 7.193832 6.248774 7.050934 4.957420 5.596581 6.924434 7.026891 8.672821 3.759025 2.445372 9.442404 1.389342 2.787970 9.916481 0.000000 2.729085 6.566593 8.058727 8.748611 10.220509 6.696053 6.043694 6.044510 4.525620 4.511014 6.603332 6.758348 8.189041 3.811646 2.440325 9.053740 2.778060 1.391161 9.992935 2.419115 0.000000 1.759109 6.969609 8.746591 9.277509 10.929998 7.500100 6.710978 7.068619 5.265158 5.546242 7.331208 7.410218 9.009608 4.274487 2.810043 9.837413 2.396955 2.403441 10.563241 1.391663 1.391114 0.000000 9.027874 4.534862 4.966239 5.744655 6.478972 2.195464 3.387374 1.092181 3.318764 2.209241 4.179974 2.672460 2.962216 4.548968 5.323990 5.500580 6.596883 5.248673 6.548021 7.576014 6.428701 7.491321 0.000000 9.278353 4.213168 3.698406 4.753500 5.176190 2.177231 2.844311 1.094950 3.029391 2.186262 2.961642 3.461538 2.672737 4.341096 5.293852 4.049298 6.634680 5.283646 5.468392 7.707230 6.571724 7.668630 1.753099 0.000000 6.636061 4.246096 5.501278 6.249637 7.492041 3.074123 3.263770 2.201942 2.148716 1.094479 4.227292 3.209097 4.500775 2.864403 3.150434 6.381757 4.422059 2.924120 7.358226 5.255529 4.066877 5.097016 2.399425 3.023242 0.000000 7.014424 4.453642 4.788970 5.821607 6.720597 3.342079 3.188162 2.196118 2.179700 1.094708 3.465182 4.170877 4.543717 3.029878 3.435661 5.472242 4.842982 3.065670 6.832695 5.705047 4.287219 5.465657 2.813378 2.358095 1.752319 0.000000 8.586687 2.622586 2.081046 2.819395 4.141291 3.543315 2.143288 3.945169 2.625771 3.658488 1.091837 4.663887 4.169669 2.993336 4.232292 3.149812 5.111820 4.978096 3.915020 6.385531 6.276330 6.876740 5.033918 3.861989 4.614274 3.789074 0.000000 9.070287 3.370127 2.061100 3.315604 3.914734 2.873829 2.200379 2.787866 2.679146 2.934983 1.090149 4.320853 3.331015 3.648013 4.802275 2.642775 5.985416 5.146416 4.143705 7.178887 6.489580 7.384666 3.836245 2.326803 4.026207 2.904493 1.769943 0.000000 8.043355 2.959230 5.097650 5.297543 6.919884 2.200582 2.717626 2.776802 2.632272 2.796168 4.243582 1.092445 3.468499 3.279182 4.138159 6.161741 4.974123 4.704067 6.402687 6.070255 5.850811 6.438584 2.924005 3.831581 2.615064 3.887735 4.768510 4.599321 0.000000 9.643383 3.879337 5.288518 5.481442 6.697706 2.169234 3.478869 2.780478 3.873382 3.617470 4.791682 1.093745 2.727070 4.834682 5.782972 6.078429 6.718979 6.182978 6.317402 7.804421 7.346704 8.071561 2.488830 3.675500 3.567432 4.630970 5.601639 5.009009 1.772385 0.000000 9.570063 2.564084 4.564617 4.389750 6.034887 2.180079 2.811660 3.482240 3.565111 4.018720 4.207934 1.090479 2.732143 4.265087 5.420315 5.579805 6.134154 6.200755 5.338269 7.359736 7.417234 7.918895 3.715620 4.311916 4.172769 5.076258 4.847859 4.797611 1.757841 1.775938 0.000000 11.073269 3.820101 2.610285 3.248862 3.376509 2.196427 2.977356 2.765695 4.142783 4.059656 2.921185 3.468181 1.091003 5.377689 6.683073 2.721791 7.829067 7.092401 3.587796 9.093829 8.463945 9.363527 3.279260 2.428764 4.885974 4.534141 4.003550 2.883772 4.346331 3.698757 3.777378 0.000000 11.169241 3.042772 2.929102 2.805475 3.726739 2.181632 2.870135 3.505671 4.269242 4.601763 3.353348 2.801212 1.092700 5.298249 6.690317 3.492007 7.618979 7.377763 3.287194 8.945842 8.740852 9.435237 3.962702 3.678444 5.253687 5.365343 4.279422 3.836416 3.799033 3.167594 2.592563 1.769350 0.000000 11.238028 4.186228 4.088161 4.383327 4.864178 2.160904 3.558442 2.873663 4.562293 4.307340 4.175961 2.658288 1.093867 5.782699 7.001153 4.411418 8.090276 7.395900 4.796119 9.307803 8.708175 9.571902 2.865497 3.049495 4.796461 5.040251 5.222458 4.253045 3.689115 2.430137 2.966315 1.758394 1.764600 0.000000 9.598380 0.972526 2.481346 1.953442 4.134847 2.896202 1.954128 4.204759 3.236811 4.402811 2.444867 3.368592 3.221853 3.649337 5.088846 3.753530 5.702534 6.146465 3.205231 7.090874 7.454876 7.853841 5.056342 4.547672 5.080623 5.118099 2.686013 3.485396 3.741124 4.351715 2.954224 3.646211 2.725854 4.187069 0.000000 6.522928 2.358319 4.454193 4.638873 6.584324 3.953193 2.620758 4.429922 2.054217 3.504368 3.315439 4.150173 5.195962 1.086830 2.159811 5.744061 2.606026 3.455765 5.957295 3.992157 4.594169 4.797349 5.284502 4.996215 3.846812 4.003980 2.859793 3.965629 3.645297 5.194293 4.252228 5.591641 5.252572 6.043817 3.130851 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3.843171 7.076978 4.297522 0.000000 13.083109 4.672045 3.138439 2.103887 2.151779 5.451490 5.051130 6.632185 6.515501 7.346756 4.488749 6.262990 4.620516 7.123974 8.567215 3.137585 9.224498 9.500638 1.078987 10.604416 10.847052 11.338970 7.400022 6.442807 8.231603 7.822668 4.827821 5.194723 7.026079 6.887877 5.774338 4.420826 3.815165 5.403373 3.722924 6.625453 4.165527 8.758529 9.292320 0.000000 2.866647 6.895343 9.029482 9.268652 11.173550 8.060766 7.070863 8.029519 5.873868 6.610671 7.755954 7.805375 9.516873 4.617633 3.426180 10.248181 2.154728 3.870475 10.576057 1.082520 3.398208 2.149615 8.556723 8.709566 6.264094 6.763309 7.156892 8.092906 6.841745 8.600772 8.033442 9.976832 9.707906 10.163841 7.707172 4.660385 10.506208 2.468854 4.949702 11.196722 0.000000 2.862504 7.414623 8.705907 9.499096 10.825340 7.264811 6.750118 6.415762 5.222202 4.928123 7.243754 7.378135 8.727970 4.695250 3.421038 9.607338 3.860648 2.153745 10.704264 3.397172 1.082655 2.147333 6.693353 6.867202 4.431712 4.544343 6.983730 6.986241 6.499374 7.859404 8.131512 8.943669 9.374722 9.178066 8.296022 5.558450 9.440910 4.945239 2.451035 11.602955 4.287649 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6929099 0.1002871 0.0959609 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= 620 620 620 620 620 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 1882.3316284151 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 -0.0501335567 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1873.7718512255 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 -0.0489319533 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1882.3805320844 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 -0.0498502774 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1883.4462231760 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 -0.0500620319 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1882.9526500808 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 -0.0500058901 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1883.6387798568 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 -0.0500683479 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1883.7463634426 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 -0.0500833383 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.0518006221 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 -0.0501171000 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.1473397159 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 -0.0501296964 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2816037435 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 -0.0501365349 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2267418638 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 -0.0501247872 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2060678337 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 -0.0501186968 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2180134153 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 -0.0501203061 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= 609 1.00D-06 EigRej= 6.26D-07 NBFU= 609 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.20925450192 -1359.43381437709 -0.224559875169 -1359.77129774070 -0.337483363610 -1359.79836672316 -0.027068982454 -1359.81641565702 -0.018048933866 -1359.81735610223 -0.000940445205 -1359.81744273681 -0.000086634578 -1359.81745370536 -0.000010968554 -1359.81745422025 -0.000000514894 -1359.81745437116 -0.000000150905 -1359.81745437729 -0.000000006131 -1359.81745437866 -0.000000001368 -1359.81745437898 -0.000000000318 -1359.81745437913 -0.000000000151 -1359.81745437909 0.000000000034 -1359.81745438 15 1.355437380505e+03 -6.976713981654e+03 2.365872834599e+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. -3.24702234e-01 5.03580963e-01 -7.38481296e-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 0.014061494 0.004242392 -0.000688335 0.000910684 -0.003942256 0.012661614 0.007749090 0.006512387 -0.006066273 0.005134715 0.000210743 0.018526961 -0.012452796 -0.007023305 -0.006027320 -0.004154164 0.001609085 0.000219900 0.002173606 0.003029543 -0.008550667 -0.001951432 0.003443666 -0.004736932 0.001830151 0.000550646 -0.000924574 0.002822501 0.002815570 -0.002772728 0.005956634 -0.000738959 -0.004928750 -0.000196708 0.003996887 0.004905129 -0.004789486 -0.001154865 -0.000646859 0.002706373 -0.002154932 0.001202712 -0.004307868 -0.001584477 0.000863572 0.001767575 0.003861591 -0.016696571 0.000070317 -0.003992747 0.004360489 -0.003076290 0.003561247 -0.004891636 -0.010485703 -0.008823838 0.010655266 0.002563632 -0.002879651 0.003908380 0.000340394 0.003687527 -0.003977874 -0.005863692 -0.001662458 0.000183008 -0.000531338 0.000806978 0.000292414 -0.000381800 -0.000759497 -0.000384735 0.000513999 0.000467538 0.000587215 0.000765941 -0.000231641 -0.000759194 0.000134772 0.000027566 0.001812973 -0.000548337 0.000698607 0.000192512 0.001279404 -0.000629004 -0.000206689 -0.000924805 0.001421368 -0.000717066 -0.000021139 -0.002070120 0.000709441 0.000628982 -0.001231761 -0.000884723 0.000469652 -0.001387266 0.001160622 -0.000616295 0.001699258 0.000046771 -0.001636897 -0.001951168 -0.000104803 -0.001445503 -0.000350496 0.000544931 0.000348431 0.000382532 -0.000014602 -0.000357751 -0.000828577 0.000800844 -0.000256596 -0.000059727 -0.000008115 -0.000264153 -0.000185033 0.000485513 0.001157600 -0.000109549 0.000473971 0.000876804 0.000726198 -0.000605789 0.018526961 0.004267034 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1359.82049027324 -1359.82061262044 -0.000122347205 -1359.82061005267 0.000002567770 -1359.82061494115 -0.000004888478 -1359.82061496290 -0.000000021747 -1359.82061498034 -0.000000017445 -1359.82061498198 -0.000000001644 -1359.82061498199 -0.000000000003 -1359.82061498190 0.000000000087 -1359.82061498210 -0.000000000198 -1359.82061498204 0.000000000062 -1359.82061498 11 1.354832598299e+03 -6.953436799696e+03 2.354615693306e+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) PT116599.400S Sun Aug 15 09:00:59 2021 -3.60384569e-01 4.96734730e-01 -7.40626458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1359.820615 3.434E-9 1.549E-5 -11.6032369,2.3365068,9.2667301,-8.7213905,-0.21728,-4.2108488 C01 [X(C17H20Cl1N3O1)] -0.4342178 0.3072458 -0.8013769 0.000014559 0.000006336 -0.000002273 0.000039973 -0.000020020 0.000017760 -0.000018450 -0.000035476 -0.000045658 -0.000035299 -0.000015106 0.000030102 0.000015174 -0.000038471 -0.000014031 0.000023516 -0.000038131 0.000002805 -0.000041376 0.000036209 -0.000038369 0.000007625 0.000014256 0.000003413 -0.000002261 -0.000028985 0.000028850 0.000000294 0.000004215 -0.000008174 0.000010300 0.000015620 0.000029950 -0.000000406 -0.000007133 -0.000019450 0.000006649 0.000005381 0.000009833 -0.000019436 0.000006602 -0.000006617 0.000008074 0.000003733 -0.000003212 0.000011784 0.000055525 0.000025864 -0.000012127 -0.000004073 0.000001389 -0.000006594 -0.000003215 0.000001385 0.000021436 0.000036520 0.000006513 0.000025608 0.000006059 -0.000001993 0.000014398 0.000009465 -0.000007295 -0.000019317 -0.000010256 0.000007276 -0.000006715 0.000000390 -0.000005900 0.000000203 0.000002919 -0.000002204 0.000001417 -0.000000076 -0.000002983 0.000003096 0.000003922 0.000000192 0.000005174 -0.000000377 -0.000010912 0.000003148 -0.000008616 -0.000008918 -0.000001543 0.000003224 0.000008694 0.000000168 0.000004026 0.000006497 -0.000000736 0.000004448 0.000007195 -0.000004943 -0.000000659 -0.000003543 -0.000007167 0.000000824 -0.000000688 -0.000005148 -0.000003048 0.000002006 -0.000013908 0.000006538 0.000000087 0.000002242 -0.000004813 -0.000000065 -0.000008841 -0.000001542 -0.000006470 -0.000000757 -0.000002134 0.000000055 -0.000004665 0.000001252 -0.000000834 -0.000000124 -0.000002257 0.000000672 -0.000002929 -0.000001689 -0.000000969 -0.000002097 -0.000001386 0.000000021 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 CONF26 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 CONF26 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/CONF26/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 1.7591 1.4154 0.9725 1.3574 1.4624 1.3481 1.325 1.3226 1.3574 1.5744 1.5442 1.5424 1.5321 1.5307 1.5573 1.5477 1.0922 1.0949 1.5139 1.3394 1.0945 1.0947 1.0918 1.0901 1.0924 1.0937 1.0905 1.091 1.0927 1.0939 1.4663 1.0868 1.4073 1.4065 1.0793 1.3893 1.0847 1.3912 1.0799 1.079 1.3917 1.0825 1.3911 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 108.4135 121.2671 109.0415 129.6897 102.9852 102.8296 101.8748 107.9669 115.8975 109.9418 112.4009 108.5086 113.6433 110.7931 108.9677 101.9965 115.5985 105.2816 105.7583 111.6197 110.0075 112.476 110.4716 106.5571 108.6664 121.3533 129.8132 105.3366 111.7469 111.2675 109.8858 112.3576 106.3448 115.2978 108.2498 106.7915 106.6858 111.2039 108.4191 112.145 109.5762 110.6224 108.3324 107.2724 108.7949 112.6372 111.3364 109.6236 108.2411 107.1828 107.6113 129.8439 115.3107 114.7353 117.9776 124.7448 117.2767 110.595 122.9033 126.5007 121.9432 119.1096 118.9457 121.4496 120.3905 118.1469 114.5469 121.7923 123.6607 119.0617 120.8115 120.1267 119.5011 120.5506 119.9473 119.6297 119.6104 120.7587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 88.1815 -157.68 -42.2998 -179.992 -0.4244 -47.9345 71.4228 -172.0245 132.5968 -108.0459 8.5067 0.3137 179.9874 179.8334 -0.493 0.4134 -179.7224 -0.0567 -179.7159 -0.2339 179.9048 158.9425 39.6544 -73.9598 43.1841 -76.104 170.2817 -78.7148 161.9971 48.3829 -36.0476 -158.6715 83.2596 78.2585 -44.3654 -162.4343 -160.7569 76.6192 -41.4497 52.7671 173.1077 -66.9463 -57.5842 62.7564 -177.2977 179.1199 -60.5395 59.4064 -66.8182 54.9844 173.9395 49.7678 171.5704 -69.4746 171.5714 -66.626 52.329 -150.9589 24.7787 -29.6771 146.0606 91.3844 -92.878 61.175 -59.0421 -177.0825 -68.2363 171.5466 53.5062 -179.9408 59.8421 -58.1983 18.2357 -101.0479 140.2415 140.3121 21.0284 -97.6821 -100.7647 139.9517 21.2411 7.6322 128.1465 -113.6659 -167.628 -47.1138 71.0739 -176.92 -0.9839 -2.1796 173.7565 162.9352 -17.4223 -13.02 166.6225 -179.262 0.2772 1.0684 -179.3923 179.5155 -1.8177 -0.8397 177.8271 -0.5113 179.5854 179.9487 0.0453 0.0657 179.716 -178.6301 1.0202 -179.9126 -0.3117 -0.0086 179.5923 -179.8687 0.5303 0.4788 -179.1222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00261 0.00324 0.00418 0.00498 0.00592 0.00759 0.00833 0.01199 0.01474 0.01724 0.01784 0.02020 0.02163 0.02242 0.02302 0.02346 0.02370 0.02599 0.02610 0.02774 0.02929 0.03211 0.03373 0.03668 0.04067 0.04135 0.04293 0.04455 0.04497 0.04540 0.04588 0.04696 0.04750 0.05187 0.05739 0.05833 0.06208 0.06673 0.07010 0.07224 0.07371 0.07905 0.08374 0.08799 0.09656 0.09842 0.10883 0.11332 0.11573 0.11621 0.11902 0.11924 0.12399 0.12577 0.13122 0.13253 0.14317 0.14877 0.15393 0.15708 0.15899 0.16026 0.17175 0.17640 0.18204 0.18505 0.19540 0.19677 0.20223 0.20244 0.22548 0.22663 0.23550 0.23984 0.24512 0.25411 0.25977 0.26478 0.26940 0.27524 0.27902 0.29435 0.30377 0.31684 0.32139 0.32268 0.32571 0.33046 0.33226 0.33286 0.33574 0.33627 0.33665 0.33719 0.34345 0.34480 0.34660 0.34898 0.35213 0.35609 0.35942 0.36126 0.36479 0.36923 0.37198 0.38509 0.39533 0.40866 0.41305 0.43867 0.45023 0.46076 0.46392 0.47921 0.50312 0.50484 0.53613 0.60190 0.61685 Angle between quadratic step and forces= 72.17 degrees. 1 2 0.00082808 0.00000039 0.00000026 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 3.32423 2.67463 1.83781 2.56505 2.76353 2.54752 2.50394 2.49942 2.56502 2.97513 2.91805 2.91462 2.89523 2.89268 2.94287 2.92476 2.06392 2.06915 2.86086 2.53106 2.06827 2.06870 2.06327 2.06008 2.06442 2.06688 2.06071 2.06170 2.06490 2.06711 2.77087 2.05381 2.65948 2.65783 2.03957 2.62548 2.04971 2.62891 2.04071 2.03899 2.62986 2.04567 2.62882 2.04592 1.89217 2.11651 1.90313 2.26351 1.79743 1.79471 1.77805 1.88438 2.02279 1.91885 1.96177 1.89383 1.98345 1.93370 1.90184 1.78017 2.01757 1.83751 1.84583 1.94813 1.91999 1.96308 1.92809 1.85977 1.89659 2.11801 2.26567 1.83847 1.95035 1.94198 1.91787 1.96101 1.85607 2.01233 1.88932 1.86386 1.86202 1.94087 1.89227 1.95730 1.91247 1.93072 1.89076 1.87226 1.89883 1.96589 1.94319 1.91329 1.88916 1.87069 1.87817 2.26620 2.01255 2.00251 2.05910 2.17721 2.04686 1.93025 2.14507 2.20785 2.12831 2.07885 2.07599 2.11970 2.10121 2.06205 1.99922 2.12568 2.15829 2.07802 2.10856 2.09661 2.08569 2.10401 2.09348 2.08793 2.08759 2.10764 1.53906 -2.75203 -0.73827 -3.14145 -0.00741 -0.83661 1.24656 -3.00239 2.31425 -1.88576 0.14847 0.00548 3.14137 3.13868 -0.00860 0.00722 -3.13675 -0.00099 -3.13663 -0.00408 3.13993 2.77407 0.69210 -1.29084 0.75370 -1.32827 2.97198 -1.37383 2.82738 0.84444 -0.62915 -2.76934 1.45315 1.36587 -0.77432 -2.83501 -2.80574 1.33726 -0.72343 0.92096 3.02130 -1.16843 -1.00503 1.09531 -3.09443 3.12623 -1.05661 1.03684 -1.16620 0.95966 3.03582 0.86861 2.99447 -1.21256 2.99449 -1.16284 0.91331 -2.63473 0.43247 -0.51796 2.54924 1.59496 -1.62103 1.06771 -1.03048 -3.09067 -1.19095 2.99405 0.93386 -3.14056 1.04444 -1.01575 0.31827 -1.76362 2.44768 2.44891 0.36702 -1.70487 -1.75868 2.44262 0.37073 0.13321 2.23658 -1.98384 -2.92566 -0.82229 1.24047 -3.08784 -0.01717 -0.03804 3.03262 2.84376 -0.30408 -0.22724 2.90811 -3.12871 0.00484 0.01865 -3.13099 3.13314 -0.03172 -0.01466 3.10367 -0.00892 3.13436 3.14070 0.00079 0.00115 3.13664 -3.11768 0.01781 -3.14007 -0.00544 -0.00015 3.13448 -3.13930 0.00926 0.00836 -3.12627 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 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0.001200 YES YES NO YES -6.682781e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2180134153 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 -0.0501203061 0.000000 8.713325 0.000000 10.485049 2.968955 0.000000 11.026614 2.797494 1.357368 0.000000 12.661486 4.873775 2.195702 2.256644 0.000000 9.202523 2.503826 3.250458 3.731206 4.926640 0.000000 8.463955 1.415356 2.551495 3.026867 4.634020 1.574369 0.000000 8.691211 3.697514 4.001858 4.849418 5.685395 1.544163 2.421484 0.000000 7.004329 2.425824 3.810345 4.439712 5.968726 2.413220 1.530742 2.434495 0.000000 7.171146 3.669491 4.495014 5.350157 6.483475 2.465355 2.473552 1.547717 1.513900 0.000000 9.064225 2.421001 1.462395 2.457967 3.623992 2.649989 1.557298 3.108402 2.454571 3.209683 0.000000 9.050440 2.812848 4.540382 4.688503 6.153549 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7.092401 3.587796 9.093829 8.463945 9.363527 3.279260 2.428764 4.885974 4.534141 4.003550 2.883772 4.346331 3.698757 3.777378 0.000000 11.169241 3.042772 2.929102 2.805475 3.726739 2.181632 2.870135 3.505671 4.269242 4.601763 3.353348 2.801212 1.092700 5.298249 6.690317 3.492007 7.618979 7.377763 3.287194 8.945842 8.740852 9.435237 3.962702 3.678444 5.253687 5.365343 4.279422 3.836416 3.799033 3.167594 2.592563 1.769350 0.000000 11.238028 4.186228 4.088161 4.383327 4.864178 2.160904 3.558442 2.873663 4.562293 4.307340 4.175961 2.658288 1.093867 5.782699 7.001153 4.411418 8.090276 7.395900 4.796119 9.307803 8.708175 9.571902 2.865497 3.049495 4.796461 5.040251 5.222458 4.253045 3.689115 2.430137 2.966315 1.758394 1.764600 0.000000 9.598380 0.972526 2.481346 1.953442 4.134847 2.896202 1.954128 4.204759 3.236811 4.402811 2.444867 3.368592 3.221853 3.649337 5.088846 3.753530 5.702534 6.146465 3.205231 7.090874 7.454876 7.853841 5.056342 4.547672 5.080623 5.118099 2.686013 3.485396 3.741124 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7.431154 8.108907 5.272981 2.331360 8.433141 0.000000 4.854793 5.289395 6.342075 7.197656 8.441867 4.921150 4.422356 4.067897 2.930336 2.551650 4.888158 5.284880 6.341023 2.802004 2.163572 7.222449 3.392531 1.079897 8.363892 3.867298 2.125767 3.370921 4.522718 4.486327 2.348556 2.167455 4.789870 4.597387 4.580375 5.838296 6.085162 6.505243 7.013188 6.854651 6.124140 3.843171 7.076978 4.297522 0.000000 13.083109 4.672045 3.138439 2.103887 2.151779 5.451490 5.051130 6.632185 6.515501 7.346756 4.488749 6.262990 4.620516 7.123974 8.567215 3.137585 9.224498 9.500638 1.078987 10.604416 10.847052 11.338970 7.400022 6.442807 8.231603 7.822668 4.827821 5.194723 7.026079 6.887877 5.774338 4.420826 3.815165 5.403373 3.722924 6.625453 4.165527 8.758529 9.292320 0.000000 2.866647 6.895343 9.029482 9.268652 11.173550 8.060766 7.070863 8.029519 5.873868 6.610671 7.755954 7.805375 9.516873 4.617633 3.426180 10.248181 2.154728 3.870475 10.576057 1.082520 3.398208 2.149615 8.556723 8.709566 6.264094 6.763309 7.156892 8.092906 6.841745 8.600772 8.033442 9.976832 9.707906 10.163841 7.707172 4.660385 10.506208 2.468854 4.949702 11.196722 0.000000 2.862504 7.414623 8.705907 9.499096 10.825340 7.264811 6.750118 6.415762 5.222202 4.928123 7.243754 7.378135 8.727970 4.695250 3.421038 9.607338 3.860648 2.153745 10.704264 3.397172 1.082655 2.147333 6.693353 6.867202 4.431712 4.544343 6.983730 6.986241 6.499374 7.859404 8.131512 8.943669 9.374722 9.178066 8.296022 5.558450 9.440910 4.945239 2.451035 11.602955 4.287649 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6929099 0.1002871 0.0959609 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= 609 1.00D-06 EigRej= 6.26D-07 NBFU= 609 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82061498201 -1359.82061498 1 1.354832598794e+03 -6.953436799659e+03 2.354615692773e+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. 13021 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= 800000000 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 78.22% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.41D-14 1.00D-09 XBig12= 3.77D+02 1.35D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.41D-14 1.00D-09 XBig12= 7.10D+01 1.47D+00. 126 vectors produced by pass 2 Test12= 4.41D-14 1.00D-09 XBig12= 6.72D-01 7.19D-02. 126 vectors produced by pass 3 Test12= 4.41D-14 1.00D-09 XBig12= 4.37D-03 4.51D-03. 126 vectors produced by pass 4 Test12= 4.41D-14 1.00D-09 XBig12= 1.10D-05 2.32D-04. 114 vectors produced by pass 5 Test12= 4.41D-14 1.00D-09 XBig12= 1.74D-08 1.08D-05. 39 vectors produced by pass 6 Test12= 4.41D-14 1.00D-09 XBig12= 2.21D-11 3.22D-07. 4 vectors produced by pass 7 Test12= 4.41D-14 1.00D-09 XBig12= 2.80D-14 1.77D-08. 1 vectors produced by pass 8 Test12= 4.41D-14 1.00D-09 XBig12= 4.21D-17 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 788 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.848 -9.897 186.778 1.012 -19.947 189.063 467.031 -15.342 287.529 5.622 -51.703 324.048 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102133.300S Sun Aug 15 10:47:29 2021 -3.60384728e-01 4.96734728e-01 -7.40626242e-01 3.66847549e+02 -9.89655234e+00 1.86777904e+02 1.01207367e+00 -1.99471537e+01 1.89062618e+02 -3.0415 0.0008 0.0013 0.0016 2.5522 4.8398 17.9553 33.2747 52.3776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9195 33.2725 52.3774 68.6060 80.4758 88.4564 104.3853 146.3804 168.5033 191.9102 227.0448 230.2913 239.4429 249.2514 263.3517 296.5979 326.4850 340.4253 344.5091 370.8691 380.6232 384.4145 419.4007 419.8611 430.3121 487.6944 526.8923 533.6234 551.2527 601.7595 618.4775 641.0424 651.0065 668.8201 684.9061 693.5267 713.7946 731.7081 768.6444 803.5611 826.1485 831.0530 838.8883 858.1080 884.5899 901.1004 909.5437 931.7111 939.9493 953.4588 964.9106 970.6496 976.1452 979.0073 990.6400 1014.5576 1027.6372 1036.9129 1038.6440 1085.1972 1092.7422 1104.6130 1135.0626 1144.5351 1161.5227 1166.9817 1190.3295 1217.7558 1223.0321 1237.6488 1239.1136 1244.8271 1258.5538 1278.1774 1308.9161 1310.2353 1317.4126 1333.1698 1334.7639 1346.5122 1365.5284 1389.2892 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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/CONF26/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 CONF26 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 1884.2180134153 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 -0.0501203061 0.000000 8.713325 0.000000 10.485049 2.968955 0.000000 11.026614 2.797494 1.357368 0.000000 12.661486 4.873775 2.195702 2.256644 0.000000 9.202523 2.503826 3.250458 3.731206 4.926640 0.000000 8.463955 1.415356 2.551495 3.026867 4.634020 1.574369 0.000000 8.691211 3.697514 4.001858 4.849418 5.685395 1.544163 2.421484 0.000000 7.004329 2.425824 3.810345 4.439712 5.968726 2.413220 1.530742 2.434495 0.000000 7.171146 3.669491 4.495014 5.350157 6.483475 2.465355 2.473552 1.547717 1.513900 0.000000 9.064225 2.421001 1.462395 2.457967 3.623992 2.649989 1.557298 3.108402 2.454571 3.209683 0.000000 9.050440 2.812848 4.540382 4.688503 6.153549 1.542351 2.521021 2.527424 2.991344 3.105587 3.949869 0.000000 10.720105 3.283855 3.028024 3.365076 4.052921 1.532088 2.633047 2.556339 3.824781 3.834486 3.131471 2.495278 0.000000 6.033355 2.786429 4.607641 5.053695 6.799877 3.623514 2.504123 3.744239 1.339377 2.585039 3.270627 3.887806 5.018492 0.000000 4.569147 4.211039 5.995483 6.496139 8.189537 4.861219 3.920802 4.680548 2.541741 3.248655 4.604637 4.957194 6.329545 1.466280 0.000000 11.552421 4.285935 1.348089 2.203130 1.322635 4.107357 3.737444 4.634636 4.918987 5.334073 2.544402 5.496796 3.506409 5.810416 7.143115 0.000000 4.018489 4.861174 6.929460 7.233929 9.096951 5.959288 4.927268 5.975141 3.735501 4.603770 5.633100 5.856289 7.401147 2.463067 1.407336 8.148163 0.000000 4.022887 5.270154 6.693450 7.398910 8.857675 5.351406 4.666742 4.754873 3.145962 3.209839 5.237647 5.531749 6.830855 2.545345 1.406462 7.698461 2.402700 0.000000 12.309983 4.082177 2.099144 1.325026 1.357351 4.670447 4.226671 5.729318 5.661947 6.424236 3.505048 5.666151 3.915063 6.348945 7.785932 2.095007 8.546302 8.634607 0.000000 2.729802 6.240987 8.257872 8.608972 10.430430 7.193832 6.248774 7.050934 4.957420 5.596581 6.924434 7.026891 8.672821 3.759025 2.445372 9.442404 1.389342 2.787970 9.916481 0.000000 2.729085 6.566593 8.058727 8.748611 10.220509 6.696053 6.043694 6.044510 4.525620 4.511014 6.603332 6.758348 8.189041 3.811646 2.440325 9.053740 2.778060 1.391161 9.992935 2.419115 0.000000 1.759109 6.969609 8.746591 9.277509 10.929998 7.500100 6.710978 7.068619 5.265158 5.546242 7.331208 7.410218 9.009608 4.274487 2.810043 9.837413 2.396955 2.403441 10.563241 1.391663 1.391114 0.000000 9.027874 4.534862 4.966239 5.744655 6.478972 2.195464 3.387374 1.092181 3.318764 2.209241 4.179974 2.672460 2.962216 4.548968 5.323990 5.500580 6.596883 5.248673 6.548021 7.576014 6.428701 7.491321 0.000000 9.278353 4.213168 3.698406 4.753500 5.176190 2.177231 2.844311 1.094950 3.029391 2.186262 2.961642 3.461538 2.672737 4.341096 5.293852 4.049298 6.634680 5.283646 5.468392 7.707230 6.571724 7.668630 1.753099 0.000000 6.636061 4.246096 5.501278 6.249637 7.492041 3.074123 3.263770 2.201942 2.148716 1.094479 4.227292 3.209097 4.500775 2.864403 3.150434 6.381757 4.422059 2.924120 7.358226 5.255529 4.066877 5.097016 2.399425 3.023242 0.000000 7.014424 4.453642 4.788970 5.821607 6.720597 3.342079 3.188162 2.196118 2.179700 1.094708 3.465182 4.170877 4.543717 3.029878 3.435661 5.472242 4.842982 3.065670 6.832695 5.705047 4.287219 5.465657 2.813378 2.358095 1.752319 0.000000 8.586687 2.622586 2.081046 2.819395 4.141291 3.543315 2.143288 3.945169 2.625771 3.658488 1.091837 4.663887 4.169669 2.993336 4.232292 3.149812 5.111820 4.978096 3.915020 6.385531 6.276330 6.876740 5.033918 3.861989 4.614274 3.789074 0.000000 9.070287 3.370127 2.061100 3.315604 3.914734 2.873829 2.200379 2.787866 2.679146 2.934983 1.090149 4.320853 3.331015 3.648013 4.802275 2.642775 5.985416 5.146416 4.143705 7.178887 6.489580 7.384666 3.836245 2.326803 4.026207 2.904493 1.769943 0.000000 8.043355 2.959230 5.097650 5.297543 6.919884 2.200582 2.717626 2.776802 2.632272 2.796168 4.243582 1.092445 3.468499 3.279182 4.138159 6.161741 4.974123 4.704067 6.402687 6.070255 5.850811 6.438584 2.924005 3.831581 2.615064 3.887735 4.768510 4.599321 0.000000 9.643383 3.879337 5.288518 5.481442 6.697706 2.169234 3.478869 2.780478 3.873382 3.617470 4.791682 1.093745 2.727070 4.834682 5.782972 6.078429 6.718979 6.182978 6.317402 7.804421 7.346704 8.071561 2.488830 3.675500 3.567432 4.630970 5.601639 5.009009 1.772385 0.000000 9.570063 2.564084 4.564617 4.389750 6.034887 2.180079 2.811660 3.482240 3.565111 4.018720 4.207934 1.090479 2.732143 4.265087 5.420315 5.579805 6.134154 6.200755 5.338269 7.359736 7.417234 7.918895 3.715620 4.311916 4.172769 5.076258 4.847859 4.797611 1.757841 1.775938 0.000000 11.073269 3.820101 2.610285 3.248862 3.376509 2.196427 2.977356 2.765695 4.142783 4.059656 2.921185 3.468181 1.091003 5.377689 6.683073 2.721791 7.829067 7.092401 3.587796 9.093829 8.463945 9.363527 3.279260 2.428764 4.885974 4.534141 4.003550 2.883772 4.346331 3.698757 3.777378 0.000000 11.169241 3.042772 2.929102 2.805475 3.726739 2.181632 2.870135 3.505671 4.269242 4.601763 3.353348 2.801212 1.092700 5.298249 6.690317 3.492007 7.618979 7.377763 3.287194 8.945842 8.740852 9.435237 3.962702 3.678444 5.253687 5.365343 4.279422 3.836416 3.799033 3.167594 2.592563 1.769350 0.000000 11.238028 4.186228 4.088161 4.383327 4.864178 2.160904 3.558442 2.873663 4.562293 4.307340 4.175961 2.658288 1.093867 5.782699 7.001153 4.411418 8.090276 7.395900 4.796119 9.307803 8.708175 9.571902 2.865497 3.049495 4.796461 5.040251 5.222458 4.253045 3.689115 2.430137 2.966315 1.758394 1.764600 0.000000 9.598380 0.972526 2.481346 1.953442 4.134847 2.896202 1.954128 4.204759 3.236811 4.402811 2.444867 3.368592 3.221853 3.649337 5.088846 3.753530 5.702534 6.146465 3.205231 7.090874 7.454876 7.853841 5.056342 4.547672 5.080623 5.118099 2.686013 3.485396 3.741124 4.351715 2.954224 3.646211 2.725854 4.187069 0.000000 6.522928 2.358319 4.454193 4.638873 6.584324 3.953193 2.620758 4.429922 2.054217 3.504368 3.315439 4.150173 5.195962 1.086830 2.159811 5.744061 2.606026 3.455765 5.957295 3.992157 4.594169 4.797349 5.284502 4.996215 3.846812 4.003980 2.859793 3.965629 3.645297 5.194293 4.252228 5.591641 5.252572 6.043817 3.130851 0.000000 11.562111 4.968300 2.136113 3.231730 2.147672 4.410938 4.157735 4.579044 5.115755 5.278011 2.876688 5.905419 3.883851 6.077676 7.303772 1.079292 8.411543 7.671915 3.152079 9.638966 8.995255 9.889813 5.401817 3.785202 6.349525 5.225669 3.489823 2.540448 6.527440 6.401416 6.164941 2.926343 4.135841 4.682803 4.585816 6.177032 0.000000 4.866443 4.505439 6.761447 6.869282 8.866905 6.015269 4.876602 6.299592 3.958402 5.079557 5.602187 5.844652 7.370192 2.645765 2.154595 8.039783 1.084657 3.388808 8.179095 2.136687 3.862683 3.376314 6.978056 6.975721 5.000222 5.450446 5.022039 6.137008 5.032251 6.783809 5.928463 7.848561 7.431154 8.108907 5.272981 2.331360 8.433141 0.000000 4.854793 5.289395 6.342075 7.197656 8.441867 4.921150 4.422356 4.067897 2.930336 2.551650 4.888158 5.284880 6.341023 2.802004 2.163572 7.222449 3.392531 1.079897 8.363892 3.867298 2.125767 3.370921 4.522718 4.486327 2.348556 2.167455 4.789870 4.597387 4.580375 5.838296 6.085162 6.505243 7.013188 6.854651 6.124140 3.843171 7.076978 4.297522 0.000000 13.083109 4.672045 3.138439 2.103887 2.151779 5.451490 5.051130 6.632185 6.515501 7.346756 4.488749 6.262990 4.620516 7.123974 8.567215 3.137585 9.224498 9.500638 1.078987 10.604416 10.847052 11.338970 7.400022 6.442807 8.231603 7.822668 4.827821 5.194723 7.026079 6.887877 5.774338 4.420826 3.815165 5.403373 3.722924 6.625453 4.165527 8.758529 9.292320 0.000000 2.866647 6.895343 9.029482 9.268652 11.173550 8.060766 7.070863 8.029519 5.873868 6.610671 7.755954 7.805375 9.516873 4.617633 3.426180 10.248181 2.154728 3.870475 10.576057 1.082520 3.398208 2.149615 8.556723 8.709566 6.264094 6.763309 7.156892 8.092906 6.841745 8.600772 8.033442 9.976832 9.707906 10.163841 7.707172 4.660385 10.506208 2.468854 4.949702 11.196722 0.000000 2.862504 7.414623 8.705907 9.499096 10.825340 7.264811 6.750118 6.415762 5.222202 4.928123 7.243754 7.378135 8.727970 4.695250 3.421038 9.607338 3.860648 2.153745 10.704264 3.397172 1.082655 2.147333 6.693353 6.867202 4.431712 4.544343 6.983730 6.986241 6.499374 7.859404 8.131512 8.943669 9.374722 9.178066 8.296022 5.558450 9.440910 4.945239 2.451035 11.602955 4.287649 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6929099 0.1002871 0.0959609 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= 609 1.00D-06 EigRej= 6.26D-07 NBFU= 609 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82061498215 -1359.82061498 1 1.354832598354e+03 -6.953436799958e+03 2.354615693513e+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. PT821.300S Sun Aug 15 10:48:24 2021 GINC-BELVIS19 PAULAPLA 15-Aug-2021 0 Wavefunction triticonazole_Z CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.820615 RMSD=4.065e-09 Dipole=-0.4342178,0.3072458,-0.8013771 Quadrupole=-11.6032347,2.3365057,9.266729,-8.7213896,-0.2172783,-4.210848 PG=C01[X(C17H20Cl1N3O1)] 0 6.5235348111 1.9327952845 0.1697986908 0 -1.62046943 -0.8689838866 1.4916361984 0 -3.0931918624 -2.1426653708 -0.7496846873 0 -3.5000677426 -2.6542102655 0.439946637 0 -4.9842782657 -3.1725233749 -1.1789768232 0 -2.6270054273 0.9580821714 0.1067689215 0 -1.6484011 -0.2709384979 0.2091413833 0 -2.0681720971 1.7077228995 -1.122126347 0 -0.2978568228 0.3693256702 -0.1214064994 0 -0.5312453353 1.538159647 -1.0548150133 0 -1.849288164 -1.3821381611 -0.8632648883 0 -2.4456226213 1.817561526 1.3745394846 0 -4.1136561228 0.6191017141 -0.0424184623 0 0.8344024783 -0.0557498125 0.4541194372 0 2.2031081171 0.45387425 0.3240954759 0 -3.9926953635 -2.4687398433 -1.6993762163 0 3.1445080623 0.0737681821 1.2987131889 0 2.6508037391 1.2935157484 -0.711620365 0 -4.639066851 -3.2566654374 0.1310423807 0 4.4596287183 0.5204523017 1.2640566126 0 3.9655178099 1.7454625132 -0.7625967287 0 4.8613008555 1.3601921488 0.229541429 0 -2.3727357049 2.7565710349 -1.1264580709 0 -2.4623998736 1.2645265772 -2.0424936383 0 -0.04139309 2.4336328021 -0.6597754015 0 -0.1065898019 1.3680727082 -2.0493623242 0 -1.0132201128 -2.0761130974 -0.7560388585 0 -1.8250463045 -0.9666912959 -1.8708565422 0 -1.399651133 2.0814768655 1.5469595021 0 -3.0219396339 2.7419310604 1.2761645638 0 -2.7933061456 1.2789652032 2.256681623 0 -4.340952753 0.1369872162 -0.9943581878 0 -4.4548083386 -0.0360222042 0.7628278434 0 -4.7063143942 1.5373101167 0.004419907 0 -2.3185195715 -1.5450116802 1.5306161366 0 0.7160650159 -0.8632216989 1.1718826469 0 -3.8879698634 -2.1734689085 -2.7321972496 0 2.8336909982 -0.581326698 2.105388247 0 1.9798816172 1.5876531892 -1.505045699 0 -5.2302598052 -3.7699084886 0.8735277642 0 5.1669611651 0.2217742619 2.0271565921 0 4.2957679134 2.3877360515 -1.5691705222 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/CONF26/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 CONF26 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 1884.2180134153 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 -0.0501203061 0.000000 8.713325 0.000000 10.485049 2.968955 0.000000 11.026614 2.797494 1.357368 0.000000 12.661486 4.873775 2.195702 2.256644 0.000000 9.202523 2.503826 3.250458 3.731206 4.926640 0.000000 8.463955 1.415356 2.551495 3.026867 4.634020 1.574369 0.000000 8.691211 3.697514 4.001858 4.849418 5.685395 1.544163 2.421484 0.000000 7.004329 2.425824 3.810345 4.439712 5.968726 2.413220 1.530742 2.434495 0.000000 7.171146 3.669491 4.495014 5.350157 6.483475 2.465355 2.473552 1.547717 1.513900 0.000000 9.064225 2.421001 1.462395 2.457967 3.623992 2.649989 1.557298 3.108402 2.454571 3.209683 0.000000 9.050440 2.812848 4.540382 4.688503 6.153549 1.542351 2.521021 2.527424 2.991344 3.105587 3.949869 0.000000 10.720105 3.283855 3.028024 3.365076 4.052921 1.532088 2.633047 2.556339 3.824781 3.834486 3.131471 2.495278 0.000000 6.033355 2.786429 4.607641 5.053695 6.799877 3.623514 2.504123 3.744239 1.339377 2.585039 3.270627 3.887806 5.018492 0.000000 4.569147 4.211039 5.995483 6.496139 8.189537 4.861219 3.920802 4.680548 2.541741 3.248655 4.604637 4.957194 6.329545 1.466280 0.000000 11.552421 4.285935 1.348089 2.203130 1.322635 4.107357 3.737444 4.634636 4.918987 5.334073 2.544402 5.496796 3.506409 5.810416 7.143115 0.000000 4.018489 4.861174 6.929460 7.233929 9.096951 5.959288 4.927268 5.975141 3.735501 4.603770 5.633100 5.856289 7.401147 2.463067 1.407336 8.148163 0.000000 4.022887 5.270154 6.693450 7.398910 8.857675 5.351406 4.666742 4.754873 3.145962 3.209839 5.237647 5.531749 6.830855 2.545345 1.406462 7.698461 2.402700 0.000000 12.309983 4.082177 2.099144 1.325026 1.357351 4.670447 4.226671 5.729318 5.661947 6.424236 3.505048 5.666151 3.915063 6.348945 7.785932 2.095007 8.546302 8.634607 0.000000 2.729802 6.240987 8.257872 8.608972 10.430430 7.193832 6.248774 7.050934 4.957420 5.596581 6.924434 7.026891 8.672821 3.759025 2.445372 9.442404 1.389342 2.787970 9.916481 0.000000 2.729085 6.566593 8.058727 8.748611 10.220509 6.696053 6.043694 6.044510 4.525620 4.511014 6.603332 6.758348 8.189041 3.811646 2.440325 9.053740 2.778060 1.391161 9.992935 2.419115 0.000000 1.759109 6.969609 8.746591 9.277509 10.929998 7.500100 6.710978 7.068619 5.265158 5.546242 7.331208 7.410218 9.009608 4.274487 2.810043 9.837413 2.396955 2.403441 10.563241 1.391663 1.391114 0.000000 9.027874 4.534862 4.966239 5.744655 6.478972 2.195464 3.387374 1.092181 3.318764 2.209241 4.179974 2.672460 2.962216 4.548968 5.323990 5.500580 6.596883 5.248673 6.548021 7.576014 6.428701 7.491321 0.000000 9.278353 4.213168 3.698406 4.753500 5.176190 2.177231 2.844311 1.094950 3.029391 2.186262 2.961642 3.461538 2.672737 4.341096 5.293852 4.049298 6.634680 5.283646 5.468392 7.707230 6.571724 7.668630 1.753099 0.000000 6.636061 4.246096 5.501278 6.249637 7.492041 3.074123 3.263770 2.201942 2.148716 1.094479 4.227292 3.209097 4.500775 2.864403 3.150434 6.381757 4.422059 2.924120 7.358226 5.255529 4.066877 5.097016 2.399425 3.023242 0.000000 7.014424 4.453642 4.788970 5.821607 6.720597 3.342079 3.188162 2.196118 2.179700 1.094708 3.465182 4.170877 4.543717 3.029878 3.435661 5.472242 4.842982 3.065670 6.832695 5.705047 4.287219 5.465657 2.813378 2.358095 1.752319 0.000000 8.586687 2.622586 2.081046 2.819395 4.141291 3.543315 2.143288 3.945169 2.625771 3.658488 1.091837 4.663887 4.169669 2.993336 4.232292 3.149812 5.111820 4.978096 3.915020 6.385531 6.276330 6.876740 5.033918 3.861989 4.614274 3.789074 0.000000 9.070287 3.370127 2.061100 3.315604 3.914734 2.873829 2.200379 2.787866 2.679146 2.934983 1.090149 4.320853 3.331015 3.648013 4.802275 2.642775 5.985416 5.146416 4.143705 7.178887 6.489580 7.384666 3.836245 2.326803 4.026207 2.904493 1.769943 0.000000 8.043355 2.959230 5.097650 5.297543 6.919884 2.200582 2.717626 2.776802 2.632272 2.796168 4.243582 1.092445 3.468499 3.279182 4.138159 6.161741 4.974123 4.704067 6.402687 6.070255 5.850811 6.438584 2.924005 3.831581 2.615064 3.887735 4.768510 4.599321 0.000000 9.643383 3.879337 5.288518 5.481442 6.697706 2.169234 3.478869 2.780478 3.873382 3.617470 4.791682 1.093745 2.727070 4.834682 5.782972 6.078429 6.718979 6.182978 6.317402 7.804421 7.346704 8.071561 2.488830 3.675500 3.567432 4.630970 5.601639 5.009009 1.772385 0.000000 9.570063 2.564084 4.564617 4.389750 6.034887 2.180079 2.811660 3.482240 3.565111 4.018720 4.207934 1.090479 2.732143 4.265087 5.420315 5.579805 6.134154 6.200755 5.338269 7.359736 7.417234 7.918895 3.715620 4.311916 4.172769 5.076258 4.847859 4.797611 1.757841 1.775938 0.000000 11.073269 3.820101 2.610285 3.248862 3.376509 2.196427 2.977356 2.765695 4.142783 4.059656 2.921185 3.468181 1.091003 5.377689 6.683073 2.721791 7.829067 7.092401 3.587796 9.093829 8.463945 9.363527 3.279260 2.428764 4.885974 4.534141 4.003550 2.883772 4.346331 3.698757 3.777378 0.000000 11.169241 3.042772 2.929102 2.805475 3.726739 2.181632 2.870135 3.505671 4.269242 4.601763 3.353348 2.801212 1.092700 5.298249 6.690317 3.492007 7.618979 7.377763 3.287194 8.945842 8.740852 9.435237 3.962702 3.678444 5.253687 5.365343 4.279422 3.836416 3.799033 3.167594 2.592563 1.769350 0.000000 11.238028 4.186228 4.088161 4.383327 4.864178 2.160904 3.558442 2.873663 4.562293 4.307340 4.175961 2.658288 1.093867 5.782699 7.001153 4.411418 8.090276 7.395900 4.796119 9.307803 8.708175 9.571902 2.865497 3.049495 4.796461 5.040251 5.222458 4.253045 3.689115 2.430137 2.966315 1.758394 1.764600 0.000000 9.598380 0.972526 2.481346 1.953442 4.134847 2.896202 1.954128 4.204759 3.236811 4.402811 2.444867 3.368592 3.221853 3.649337 5.088846 3.753530 5.702534 6.146465 3.205231 7.090874 7.454876 7.853841 5.056342 4.547672 5.080623 5.118099 2.686013 3.485396 3.741124 4.351715 2.954224 3.646211 2.725854 4.187069 0.000000 6.522928 2.358319 4.454193 4.638873 6.584324 3.953193 2.620758 4.429922 2.054217 3.504368 3.315439 4.150173 5.195962 1.086830 2.159811 5.744061 2.606026 3.455765 5.957295 3.992157 4.594169 4.797349 5.284502 4.996215 3.846812 4.003980 2.859793 3.965629 3.645297 5.194293 4.252228 5.591641 5.252572 6.043817 3.130851 0.000000 11.562111 4.968300 2.136113 3.231730 2.147672 4.410938 4.157735 4.579044 5.115755 5.278011 2.876688 5.905419 3.883851 6.077676 7.303772 1.079292 8.411543 7.671915 3.152079 9.638966 8.995255 9.889813 5.401817 3.785202 6.349525 5.225669 3.489823 2.540448 6.527440 6.401416 6.164941 2.926343 4.135841 4.682803 4.585816 6.177032 0.000000 4.866443 4.505439 6.761447 6.869282 8.866905 6.015269 4.876602 6.299592 3.958402 5.079557 5.602187 5.844652 7.370192 2.645765 2.154595 8.039783 1.084657 3.388808 8.179095 2.136687 3.862683 3.376314 6.978056 6.975721 5.000222 5.450446 5.022039 6.137008 5.032251 6.783809 5.928463 7.848561 7.431154 8.108907 5.272981 2.331360 8.433141 0.000000 4.854793 5.289395 6.342075 7.197656 8.441867 4.921150 4.422356 4.067897 2.930336 2.551650 4.888158 5.284880 6.341023 2.802004 2.163572 7.222449 3.392531 1.079897 8.363892 3.867298 2.125767 3.370921 4.522718 4.486327 2.348556 2.167455 4.789870 4.597387 4.580375 5.838296 6.085162 6.505243 7.013188 6.854651 6.124140 3.843171 7.076978 4.297522 0.000000 13.083109 4.672045 3.138439 2.103887 2.151779 5.451490 5.051130 6.632185 6.515501 7.346756 4.488749 6.262990 4.620516 7.123974 8.567215 3.137585 9.224498 9.500638 1.078987 10.604416 10.847052 11.338970 7.400022 6.442807 8.231603 7.822668 4.827821 5.194723 7.026079 6.887877 5.774338 4.420826 3.815165 5.403373 3.722924 6.625453 4.165527 8.758529 9.292320 0.000000 2.866647 6.895343 9.029482 9.268652 11.173550 8.060766 7.070863 8.029519 5.873868 6.610671 7.755954 7.805375 9.516873 4.617633 3.426180 10.248181 2.154728 3.870475 10.576057 1.082520 3.398208 2.149615 8.556723 8.709566 6.264094 6.763309 7.156892 8.092906 6.841745 8.600772 8.033442 9.976832 9.707906 10.163841 7.707172 4.660385 10.506208 2.468854 4.949702 11.196722 0.000000 2.862504 7.414623 8.705907 9.499096 10.825340 7.264811 6.750118 6.415762 5.222202 4.928123 7.243754 7.378135 8.727970 4.695250 3.421038 9.607338 3.860648 2.153745 10.704264 3.397172 1.082655 2.147333 6.693353 6.867202 4.431712 4.544343 6.983730 6.986241 6.499374 7.859404 8.131512 8.943669 9.374722 9.178066 8.296022 5.558450 9.440910 4.945239 2.451035 11.602955 4.287649 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6929099 0.1002871 0.0959609 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= 609 1.00D-06 EigRej= 6.26D-07 NBFU= 609 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82061498215 -1359.82061498 1 1.354832598354e+03 -6.953436799958e+03 2.354615693513e+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 4.5356 273.36 0.6283 0.000 83 85 0.13275 84 85 0.62881 84 86 0.26959 -1359.65393445 2 Singlet-A 4.6391 267.26 0.1987 0.000 83 85 0.29990 84 85 -0.29949 84 86 0.55953 3 Singlet-A 4.9997 247.99 0.0131 0.000 84 87 0.69698 4 Singlet-A 5.2511 236.11 0.0008 0.000 84 88 0.66902 84 89 0.18148 5 Singlet-A 5.3725 230.78 0.0055 0.000 82 85 0.67962 6 Singlet-A 5.5516 223.33 0.0013 0.000 84 88 -0.16202 84 89 0.63228 84 91 0.17383 84 93 -0.10790 7 Singlet-A 5.6120 220.93 0.0759 0.000 80 86 0.16900 82 86 0.18226 83 85 0.56062 84 86 -0.30049 8 Singlet-A 5.7663 215.01 0.0067 0.000 80 85 0.34505 84 90 0.44345 84 91 0.26261 84 92 -0.27290 84 94 0.10241 9 Singlet-A 5.8392 212.33 0.0188 0.000 81 85 0.66577 82 85 -0.10854 10 Singlet-A 5.8745 211.05 0.0021 0.000 80 85 0.33618 84 89 0.18546 84 91 -0.21600 84 92 0.22111 84 93 0.44913 84 94 0.12100 PT40526.500S Sun Aug 15 11:30:40 2021 GINC-BELVIS19 PAULAPLA 15-Aug-2021 0 Electronic spectrum triticonazole_Z CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.820615 RMSD=4.826e-09 PG=C01 [X(C17H20Cl1N3O1)] 0 6.5235348111 1.9327952845 0.1697986908 0 -1.62046943 -0.8689838866 1.4916361984 0 -3.0931918624 -2.1426653708 -0.7496846873 0 -3.5000677426 -2.6542102655 0.439946637 0 -4.9842782657 -3.1725233749 -1.1789768232 0 -2.6270054273 0.9580821714 0.1067689215 0 -1.6484011 -0.2709384979 0.2091413833 0 -2.0681720971 1.7077228995 -1.122126347 0 -0.2978568228 0.3693256702 -0.1214064994 0 -0.5312453353 1.538159647 -1.0548150133 0 -1.849288164 -1.3821381611 -0.8632648883 0 -2.4456226213 1.817561526 1.3745394846 0 -4.1136561228 0.6191017141 -0.0424184623 0 0.8344024783 -0.0557498125 0.4541194372 0 2.2031081171 0.45387425 0.3240954759 0 -3.9926953635 -2.4687398433 -1.6993762163 0 3.1445080623 0.0737681821 1.2987131889 0 2.6508037391 1.2935157484 -0.711620365 0 -4.639066851 -3.2566654374 0.1310423807 0 4.4596287183 0.5204523017 1.2640566126 0 3.9655178099 1.7454625132 -0.7625967287 0 4.8613008555 1.3601921488 0.229541429 0 -2.3727357049 2.7565710349 -1.1264580709 0 -2.4623998736 1.2645265772 -2.0424936383 0 -0.04139309 2.4336328021 -0.6597754015 0 -0.1065898019 1.3680727082 -2.0493623242 0 -1.0132201128 -2.0761130974 -0.7560388585 0 -1.8250463045 -0.9666912959 -1.8708565422 0 -1.399651133 2.0814768655 1.5469595021 0 -3.0219396339 2.7419310604 1.2761645638 0 -2.7933061456 1.2789652032 2.256681623 0 -4.340952753 0.1369872162 -0.9943581878 0 -4.4548083386 -0.0360222042 0.7628278434 0 -4.7063143942 1.5373101167 0.004419907 0 -2.3185195715 -1.5450116802 1.5306161366 0 0.7160650159 -0.8632216989 1.1718826469 0 -3.8879698634 -2.1734689085 -2.7321972496 0 2.8336909982 -0.581326698 2.105388247 0 1.9798816172 1.5876531892 -1.505045699 0 -5.2302598052 -3.7699084886 0.8735277642 0 5.1669611651 0.2217742619 2.0271565921 0 4.2957679134 2.3877360515 -1.5691705222 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/CONF26/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 CONF26 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 1884.2180134153 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 -0.0501203061 0.000000 8.713325 0.000000 10.485049 2.968955 0.000000 11.026614 2.797494 1.357368 0.000000 12.661486 4.873775 2.195702 2.256644 0.000000 9.202523 2.503826 3.250458 3.731206 4.926640 0.000000 8.463955 1.415356 2.551495 3.026867 4.634020 1.574369 0.000000 8.691211 3.697514 4.001858 4.849418 5.685395 1.544163 2.421484 0.000000 7.004329 2.425824 3.810345 4.439712 5.968726 2.413220 1.530742 2.434495 0.000000 7.171146 3.669491 4.495014 5.350157 6.483475 2.465355 2.473552 1.547717 1.513900 0.000000 9.064225 2.421001 1.462395 2.457967 3.623992 2.649989 1.557298 3.108402 2.454571 3.209683 0.000000 9.050440 2.812848 4.540382 4.688503 6.153549 1.542351 2.521021 2.527424 2.991344 3.105587 3.949869 0.000000 10.720105 3.283855 3.028024 3.365076 4.052921 1.532088 2.633047 2.556339 3.824781 3.834486 3.131471 2.495278 0.000000 6.033355 2.786429 4.607641 5.053695 6.799877 3.623514 2.504123 3.744239 1.339377 2.585039 3.270627 3.887806 5.018492 0.000000 4.569147 4.211039 5.995483 6.496139 8.189537 4.861219 3.920802 4.680548 2.541741 3.248655 4.604637 4.957194 6.329545 1.466280 0.000000 11.552421 4.285935 1.348089 2.203130 1.322635 4.107357 3.737444 4.634636 4.918987 5.334073 2.544402 5.496796 3.506409 5.810416 7.143115 0.000000 4.018489 4.861174 6.929460 7.233929 9.096951 5.959288 4.927268 5.975141 3.735501 4.603770 5.633100 5.856289 7.401147 2.463067 1.407336 8.148163 0.000000 4.022887 5.270154 6.693450 7.398910 8.857675 5.351406 4.666742 4.754873 3.145962 3.209839 5.237647 5.531749 6.830855 2.545345 1.406462 7.698461 2.402700 0.000000 12.309983 4.082177 2.099144 1.325026 1.357351 4.670447 4.226671 5.729318 5.661947 6.424236 3.505048 5.666151 3.915063 6.348945 7.785932 2.095007 8.546302 8.634607 0.000000 2.729802 6.240987 8.257872 8.608972 10.430430 7.193832 6.248774 7.050934 4.957420 5.596581 6.924434 7.026891 8.672821 3.759025 2.445372 9.442404 1.389342 2.787970 9.916481 0.000000 2.729085 6.566593 8.058727 8.748611 10.220509 6.696053 6.043694 6.044510 4.525620 4.511014 6.603332 6.758348 8.189041 3.811646 2.440325 9.053740 2.778060 1.391161 9.992935 2.419115 0.000000 1.759109 6.969609 8.746591 9.277509 10.929998 7.500100 6.710978 7.068619 5.265158 5.546242 7.331208 7.410218 9.009608 4.274487 2.810043 9.837413 2.396955 2.403441 10.563241 1.391663 1.391114 0.000000 9.027874 4.534862 4.966239 5.744655 6.478972 2.195464 3.387374 1.092181 3.318764 2.209241 4.179974 2.672460 2.962216 4.548968 5.323990 5.500580 6.596883 5.248673 6.548021 7.576014 6.428701 7.491321 0.000000 9.278353 4.213168 3.698406 4.753500 5.176190 2.177231 2.844311 1.094950 3.029391 2.186262 2.961642 3.461538 2.672737 4.341096 5.293852 4.049298 6.634680 5.283646 5.468392 7.707230 6.571724 7.668630 1.753099 0.000000 6.636061 4.246096 5.501278 6.249637 7.492041 3.074123 3.263770 2.201942 2.148716 1.094479 4.227292 3.209097 4.500775 2.864403 3.150434 6.381757 4.422059 2.924120 7.358226 5.255529 4.066877 5.097016 2.399425 3.023242 0.000000 7.014424 4.453642 4.788970 5.821607 6.720597 3.342079 3.188162 2.196118 2.179700 1.094708 3.465182 4.170877 4.543717 3.029878 3.435661 5.472242 4.842982 3.065670 6.832695 5.705047 4.287219 5.465657 2.813378 2.358095 1.752319 0.000000 8.586687 2.622586 2.081046 2.819395 4.141291 3.543315 2.143288 3.945169 2.625771 3.658488 1.091837 4.663887 4.169669 2.993336 4.232292 3.149812 5.111820 4.978096 3.915020 6.385531 6.276330 6.876740 5.033918 3.861989 4.614274 3.789074 0.000000 9.070287 3.370127 2.061100 3.315604 3.914734 2.873829 2.200379 2.787866 2.679146 2.934983 1.090149 4.320853 3.331015 3.648013 4.802275 2.642775 5.985416 5.146416 4.143705 7.178887 6.489580 7.384666 3.836245 2.326803 4.026207 2.904493 1.769943 0.000000 8.043355 2.959230 5.097650 5.297543 6.919884 2.200582 2.717626 2.776802 2.632272 2.796168 4.243582 1.092445 3.468499 3.279182 4.138159 6.161741 4.974123 4.704067 6.402687 6.070255 5.850811 6.438584 2.924005 3.831581 2.615064 3.887735 4.768510 4.599321 0.000000 9.643383 3.879337 5.288518 5.481442 6.697706 2.169234 3.478869 2.780478 3.873382 3.617470 4.791682 1.093745 2.727070 4.834682 5.782972 6.078429 6.718979 6.182978 6.317402 7.804421 7.346704 8.071561 2.488830 3.675500 3.567432 4.630970 5.601639 5.009009 1.772385 0.000000 9.570063 2.564084 4.564617 4.389750 6.034887 2.180079 2.811660 3.482240 3.565111 4.018720 4.207934 1.090479 2.732143 4.265087 5.420315 5.579805 6.134154 6.200755 5.338269 7.359736 7.417234 7.918895 3.715620 4.311916 4.172769 5.076258 4.847859 4.797611 1.757841 1.775938 0.000000 11.073269 3.820101 2.610285 3.248862 3.376509 2.196427 2.977356 2.765695 4.142783 4.059656 2.921185 3.468181 1.091003 5.377689 6.683073 2.721791 7.829067 7.092401 3.587796 9.093829 8.463945 9.363527 3.279260 2.428764 4.885974 4.534141 4.003550 2.883772 4.346331 3.698757 3.777378 0.000000 11.169241 3.042772 2.929102 2.805475 3.726739 2.181632 2.870135 3.505671 4.269242 4.601763 3.353348 2.801212 1.092700 5.298249 6.690317 3.492007 7.618979 7.377763 3.287194 8.945842 8.740852 9.435237 3.962702 3.678444 5.253687 5.365343 4.279422 3.836416 3.799033 3.167594 2.592563 1.769350 0.000000 11.238028 4.186228 4.088161 4.383327 4.864178 2.160904 3.558442 2.873663 4.562293 4.307340 4.175961 2.658288 1.093867 5.782699 7.001153 4.411418 8.090276 7.395900 4.796119 9.307803 8.708175 9.571902 2.865497 3.049495 4.796461 5.040251 5.222458 4.253045 3.689115 2.430137 2.966315 1.758394 1.764600 0.000000 9.598380 0.972526 2.481346 1.953442 4.134847 2.896202 1.954128 4.204759 3.236811 4.402811 2.444867 3.368592 3.221853 3.649337 5.088846 3.753530 5.702534 6.146465 3.205231 7.090874 7.454876 7.853841 5.056342 4.547672 5.080623 5.118099 2.686013 3.485396 3.741124 4.351715 2.954224 3.646211 2.725854 4.187069 0.000000 6.522928 2.358319 4.454193 4.638873 6.584324 3.953193 2.620758 4.429922 2.054217 3.504368 3.315439 4.150173 5.195962 1.086830 2.159811 5.744061 2.606026 3.455765 5.957295 3.992157 4.594169 4.797349 5.284502 4.996215 3.846812 4.003980 2.859793 3.965629 3.645297 5.194293 4.252228 5.591641 5.252572 6.043817 3.130851 0.000000 11.562111 4.968300 2.136113 3.231730 2.147672 4.410938 4.157735 4.579044 5.115755 5.278011 2.876688 5.905419 3.883851 6.077676 7.303772 1.079292 8.411543 7.671915 3.152079 9.638966 8.995255 9.889813 5.401817 3.785202 6.349525 5.225669 3.489823 2.540448 6.527440 6.401416 6.164941 2.926343 4.135841 4.682803 4.585816 6.177032 0.000000 4.866443 4.505439 6.761447 6.869282 8.866905 6.015269 4.876602 6.299592 3.958402 5.079557 5.602187 5.844652 7.370192 2.645765 2.154595 8.039783 1.084657 3.388808 8.179095 2.136687 3.862683 3.376314 6.978056 6.975721 5.000222 5.450446 5.022039 6.137008 5.032251 6.783809 5.928463 7.848561 7.431154 8.108907 5.272981 2.331360 8.433141 0.000000 4.854793 5.289395 6.342075 7.197656 8.441867 4.921150 4.422356 4.067897 2.930336 2.551650 4.888158 5.284880 6.341023 2.802004 2.163572 7.222449 3.392531 1.079897 8.363892 3.867298 2.125767 3.370921 4.522718 4.486327 2.348556 2.167455 4.789870 4.597387 4.580375 5.838296 6.085162 6.505243 7.013188 6.854651 6.124140 3.843171 7.076978 4.297522 0.000000 13.083109 4.672045 3.138439 2.103887 2.151779 5.451490 5.051130 6.632185 6.515501 7.346756 4.488749 6.262990 4.620516 7.123974 8.567215 3.137585 9.224498 9.500638 1.078987 10.604416 10.847052 11.338970 7.400022 6.442807 8.231603 7.822668 4.827821 5.194723 7.026079 6.887877 5.774338 4.420826 3.815165 5.403373 3.722924 6.625453 4.165527 8.758529 9.292320 0.000000 2.866647 6.895343 9.029482 9.268652 11.173550 8.060766 7.070863 8.029519 5.873868 6.610671 7.755954 7.805375 9.516873 4.617633 3.426180 10.248181 2.154728 3.870475 10.576057 1.082520 3.398208 2.149615 8.556723 8.709566 6.264094 6.763309 7.156892 8.092906 6.841745 8.600772 8.033442 9.976832 9.707906 10.163841 7.707172 4.660385 10.506208 2.468854 4.949702 11.196722 0.000000 2.862504 7.414623 8.705907 9.499096 10.825340 7.264811 6.750118 6.415762 5.222202 4.928123 7.243754 7.378135 8.727970 4.695250 3.421038 9.607338 3.860648 2.153745 10.704264 3.397172 1.082655 2.147333 6.693353 6.867202 4.431712 4.544343 6.983730 6.986241 6.499374 7.859404 8.131512 8.943669 9.374722 9.178066 8.296022 5.558450 9.440910 4.945239 2.451035 11.602955 4.287649 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6929099 0.1002871 0.0959609 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= 1.21D-06 NBF= 1046 NBsUse= 1041 1.00D-06 EigRej= 9.52D-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= 1140 1140 1140 1140 1140 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82612298422 -1359.88534430880 -0.059221324583 -1359.88519559244 0.000148716354 -1359.88566228581 -0.000466693369 -1359.88569599823 -0.000033712417 -1359.88570269772 -0.000006699485 -1359.88570343134 -0.000000733627 -1359.88570347618 -0.000000044837 -1359.88570348749 -0.000000011307 -1359.88570348801 -0.000000000519 -1359.88570348799 0.000000000018 -1359.88570348829 -0.000000000301 -1359.88570349 12 1.354534682045e+03 -6.953521941706e+03 2.354933663064e+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. PT38910.200S Sun Aug 15 12:11:13 2021 GINC-BELVIS19 PAULAPLA 15-Aug-2021 0 Single Point triticonazole_Z CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8857035 RMSD=5.569e-09 Dipole=-0.4404089,0.2912249,-0.7730805 Quadrupole=-11.5648955,2.3774141,9.1874814,-8.5516082,-0.2312549,-4.0542932 PG=C01 [X(C17H20Cl1N3O1)] 0 6.5235348111 1.9327952845 0.1697986908 0 -1.62046943 -0.8689838866 1.4916361984 0 -3.0931918624 -2.1426653708 -0.7496846873 0 -3.5000677426 -2.6542102655 0.439946637 0 -4.9842782657 -3.1725233749 -1.1789768232 0 -2.6270054273 0.9580821714 0.1067689215 0 -1.6484011 -0.2709384979 0.2091413833 0 -2.0681720971 1.7077228995 -1.122126347 0 -0.2978568228 0.3693256702 -0.1214064994 0 -0.5312453353 1.538159647 -1.0548150133 0 -1.849288164 -1.3821381611 -0.8632648883 0 -2.4456226213 1.817561526 1.3745394846 0 -4.1136561228 0.6191017141 -0.0424184623 0 0.8344024783 -0.0557498125 0.4541194372 0 2.2031081171 0.45387425 0.3240954759 0 -3.9926953635 -2.4687398433 -1.6993762163 0 3.1445080623 0.0737681821 1.2987131889 0 2.6508037391 1.2935157484 -0.711620365 0 -4.639066851 -3.2566654374 0.1310423807 0 4.4596287183 0.5204523017 1.2640566126 0 3.9655178099 1.7454625132 -0.7625967287 0 4.8613008555 1.3601921488 0.229541429 0 -2.3727357049 2.7565710349 -1.1264580709 0 -2.4623998736 1.2645265772 -2.0424936383 0 -0.04139309 2.4336328021 -0.6597754015 0 -0.1065898019 1.3680727082 -2.0493623242 0 -1.0132201128 -2.0761130974 -0.7560388585 0 -1.8250463045 -0.9666912959 -1.8708565422 0 -1.399651133 2.0814768655 1.5469595021 0 -3.0219396339 2.7419310604 1.2761645638 0 -2.7933061456 1.2789652032 2.256681623 0 -4.340952753 0.1369872162 -0.9943581878 0 -4.4548083386 -0.0360222042 0.7628278434 0 -4.7063143942 1.5373101167 0.004419907 0 -2.3185195715 -1.5450116802 1.5306161366 0 0.7160650159 -0.8632216989 1.1718826469 0 -3.8879698634 -2.1734689085 -2.7321972496 0 2.8336909982 -0.581326698 2.105388247 0 1.9798816172 1.5876531892 -1.505045699 0 -5.2302598052 -3.7699084886 0.8735277642 0 5.1669611651 0.2217742619 2.0271565921 0 4.2957679134 2.3877360515 -1.5691705222