Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triticonazole_Z CONF25 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-2609368/Gau-32679.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609368/" chk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF25/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 CONF25 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 1.4498 1.3369 1.3132 1.3106 1.344 1.561 1.533 1.5327 1.5241 1.5241 1.5496 1.5346 1.0912 1.094 1.5047 1.3345 1.0937 1.0934 1.0922 1.0903 1.0916 1.0887 1.0909 1.09 1.0908 1.0917 1.4606 1.0858 1.399 1.3983 1.0793 1.3823 1.0831 1.3842 1.0787 1.0784 1.3854 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 21 108.9502 121.3212 109.1203 129.5316 103.222 102.7343 102.049 108.35 116.3906 109.5384 111.9212 108.3377 114.2453 110.4726 109.8401 101.9048 114.9036 104.7095 105.4238 111.909 110.412 112.477 110.6251 106.0769 108.989 121.2402 129.73 105.1695 111.1242 111.6302 110.2017 112.5358 106.2725 115.2886 108.3439 106.9544 107.4319 111.35 107.1633 109.642 111.4536 112.9032 107.8195 107.766 107.0525 113.0705 112.0609 109.6286 108.1808 106.5761 107.0048 130.2569 115.8254 113.8951 117.5043 125.3944 117.101 110.5081 123.142 126.3497 122.1435 119.0811 118.775 121.4525 120.7808 117.7636 114.4133 121.9071 123.6795 119.1869 120.468 120.3451 119.8052 120.0974 120.0971 119.8744 119.8154 120.3098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87.3685 -158.4495 -43.4352 -178.702 -0.4166 -45.9459 74.4327 -170.3468 136.1548 -103.4666 11.7539 0.2829 -179.8216 178.3837 -1.7209 0.4309 -179.6848 -0.0176 -179.9089 -0.2675 179.8505 158.3733 39.2315 -73.3488 42.8365 -76.3053 171.1143 -79.4815 161.3767 48.7964 -37.596 -160.1727 81.9132 77.0701 -45.5066 -163.4207 -162.7532 74.6701 -43.244 171.4345 -69.2662 51.2691 60.8813 -179.8194 -59.2841 -61.4596 57.8397 178.375 -66.6149 55.9696 174.6262 50.1853 172.7698 -68.5736 171.0607 -66.3548 52.3018 -149.2491 28.6418 -27.4683 150.4226 92.55 -89.5591 60.0006 -60.8753 -177.9292 -70.4523 168.6718 51.618 178.6305 57.7546 -59.2992 20.9276 -98.3024 143.2503 143.139 23.909 -94.5382 -98.4403 142.3297 23.8824 4.5755 124.4195 -117.1599 -173.0796 -53.2356 65.185 -179.428 -1.2806 -2.0215 176.1259 173.2862 -6.9315 -4.8899 174.8924 -179.8618 -0.0648 0.3376 -179.8654 179.8664 -0.7898 -0.3505 178.9933 -0.0953 179.9213 -179.8929 0.1237 0.1243 179.9273 -179.2386 0.5643 -179.927 -0.1472 0.0565 179.8363 179.913 0.133 0.11 -179.6699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1895.5836319892 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= 1.11D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.42D-07 NBFU= 608 Berny optimization. local minimum Step number 16 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00296 0.00350 0.00498 0.00592 0.00714 0.00768 0.01194 0.01431 0.01856 0.02115 0.02140 0.02204 0.02213 0.02250 0.02278 0.02292 0.02296 0.02305 0.02331 0.02588 0.02628 0.02785 0.02994 0.03233 0.04116 0.04299 0.04825 0.04987 0.05080 0.05334 0.05444 0.05502 0.05636 0.05711 0.05849 0.05869 0.06527 0.06794 0.07220 0.07314 0.07722 0.08459 0.09688 0.09939 0.10432 0.11047 0.13205 0.15072 0.15817 0.15883 0.15984 0.15994 0.15995 0.15999 0.16000 0.16003 0.16022 0.16039 0.16052 0.16131 0.16191 0.16943 0.17643 0.20750 0.21975 0.22014 0.23024 0.23520 0.23979 0.24257 0.24749 0.25009 0.26741 0.27435 0.27643 0.28761 0.29221 0.30043 0.30298 0.30749 0.31451 0.33518 0.34350 0.34375 0.34406 0.34559 0.34577 0.34629 0.34652 0.34691 0.34726 0.34821 0.34977 0.35014 0.35403 0.35593 0.35642 0.35843 0.35859 0.36090 0.36556 0.36869 0.37716 0.40060 0.42534 0.43122 0.44381 0.46680 0.47731 0.47896 0.48211 0.49567 0.51600 0.53989 0.54743 0.57914 0.60255 0.61355 0.69623 -2.53879653e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.32438 2.67478 1.83782 2.56516 2.76359 2.54742 2.50386 2.49943 2.56503 2.97496 2.91810 2.91462 2.89527 2.89266 2.94275 2.92472 2.06393 2.06916 2.86091 2.53105 2.06827 2.06870 2.06328 2.06011 2.06689 2.06072 2.06442 2.06172 2.06490 2.06711 2.77090 2.05382 2.65949 2.65785 2.03958 2.62553 2.04971 2.62894 2.04071 2.03900 2.62983 2.04565 2.62882 2.04591 1.89205 2.11654 1.90315 2.26346 1.79739 1.79470 1.77804 1.88444 2.02288 1.91880 1.96173 1.89378 1.98357 1.93350 1.90175 1.78025 2.01762 1.83755 1.84578 1.94817 1.92000 1.96318 1.92806 1.85971 1.89660 2.11805 2.26563 1.83844 1.95031 1.94205 1.91788 1.96103 1.85604 2.01234 1.88933 1.86380 1.86208 1.94097 1.89214 1.91250 1.93078 1.95739 1.89875 1.89071 1.87219 1.96590 1.94327 1.91331 1.88914 1.87065 1.87811 2.26632 2.01253 2.00243 2.05905 2.17727 2.04685 1.93025 2.14516 2.20776 2.12833 2.07883 2.07599 2.11970 2.10121 2.06205 1.99926 2.12566 2.15826 2.07797 2.10855 2.09666 2.08566 2.10401 2.09351 2.08792 2.08754 2.10770 1.53805 -2.75301 -0.73936 -3.14122 -0.00727 -0.83625 1.24702 -3.00212 2.31474 -1.88518 0.14887 0.00519 3.14128 3.13829 -0.00881 0.00728 -3.13682 -0.00069 -3.13654 -0.00431 3.13984 2.77387 0.69204 -1.29102 0.75353 -1.32830 2.97182 -1.37404 2.82732 0.84425 -0.62934 -2.76965 1.45289 1.36573 -0.77458 -2.83522 -2.80601 1.33687 -0.72377 3.02100 -1.16877 0.92064 1.09500 -3.09477 -1.00536 -1.05681 1.03661 3.12602 -1.16624 0.95965 3.03580 0.86859 2.99448 -1.21256 2.99434 -1.16295 0.91320 -2.63451 0.43284 -0.51766 2.54970 1.59537 -1.62046 1.06808 -1.03017 -3.09029 -1.19070 2.99424 0.93411 -3.14045 1.04449 -1.01564 0.31864 -1.76322 2.44809 2.44935 0.36749 -1.70438 -1.75826 2.44306 0.37119 0.13276 2.23607 -1.98436 -2.92629 -0.82298 1.23978 -3.08796 -0.01711 -0.03797 3.03288 2.84488 -0.30291 -0.22631 2.90908 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0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00023 -0.00023 -0.00024 -0.00007 0.00005 0.00008 0.00008 0.00006 -0.00007 -0.00007 -0.00009 -0.00006 0.00001 0.00008 0.00014 -0.00003 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00005 -0.00007 -0.00006 -0.00006 -0.00008 -0.00008 -0.00006 -0.00007 -0.00008 -0.00003 -0.00005 -0.00005 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00004 0.00005 0.00004 0.00002 0.00002 0.00003 0.00003 0.00004 0.00005 0.00007 0.00006 0.00009 0.00007 0.00006 0.00008 0.00006 0.00005 0.00007 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00005 0.00006 0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 -0.00002 0.00003 -0.00001 -0.00011 -0.00013 -0.00008 -0.00009 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 3.32435 2.67478 1.83782 2.56516 2.76358 2.54743 2.50386 2.49944 2.56504 2.97494 2.91811 2.91462 2.89527 2.89268 2.94276 2.92471 2.06393 2.06917 2.86092 2.53105 2.06827 2.06870 2.06328 2.06011 2.06689 2.06072 2.06442 2.06172 2.06490 2.06711 2.77091 2.05382 2.65949 2.65785 2.03958 2.62552 2.04971 2.62894 2.04071 2.03900 2.62983 2.04566 2.62883 2.04591 1.89204 2.11656 1.90315 2.26345 1.79738 1.79468 1.77804 1.88444 2.02291 1.91880 1.96171 1.89377 1.98358 1.93349 1.90173 1.78025 2.01764 1.83756 1.84579 1.94816 1.91998 1.96319 1.92806 1.85971 1.89660 2.11806 2.26562 1.83844 1.95031 1.94205 1.91787 1.96103 1.85604 2.01235 1.88934 1.86380 1.86206 1.94099 1.89212 1.91251 1.93079 1.95740 1.89874 1.89072 1.87218 1.96591 1.94328 1.91331 1.88913 1.87065 1.87811 2.26631 2.01254 2.00242 2.05905 2.17727 2.04685 1.93027 2.14517 2.20774 2.12833 2.07884 2.07599 2.11970 2.10122 2.06204 1.99927 2.12566 2.15825 2.07798 2.10854 2.09666 2.08567 2.10400 2.09350 2.08793 2.08756 2.10768 1.53782 -2.75323 -0.73960 -3.14129 -0.00722 -0.83617 1.24710 -3.00206 2.31467 -1.88525 0.14878 0.00513 3.14129 3.13836 -0.00867 0.00725 -3.13685 -0.00065 -3.13656 -0.00431 3.13983 2.77386 0.69203 -1.29104 0.75353 -1.32830 2.97181 -1.37405 2.82731 0.84423 -0.62937 -2.76969 1.45286 1.36570 -0.77462 -2.83526 -2.80606 1.33680 -0.72383 3.02093 -1.16884 0.92055 1.09494 -3.09484 -1.00544 -1.05684 1.03657 3.12597 -1.16619 0.95970 3.03585 0.86864 2.99454 -1.21250 2.99438 -1.16291 0.91324 -2.63449 0.43287 -0.51763 2.54973 1.59542 -1.62041 1.06815 -1.03011 -3.09021 -1.19063 2.99430 0.93420 -3.14039 1.04453 -1.01557 0.31868 -1.76317 2.44813 2.44940 0.36754 -1.70434 -1.75821 2.44312 0.37124 0.13272 2.23602 -1.98441 -2.92634 -0.82303 1.23972 -3.08794 -0.01712 -0.03794 3.03287 2.84476 -0.30304 -0.22639 2.90899 -3.12874 0.00485 0.01860 -3.13100 3.13313 -0.03164 -0.01463 3.10378 -0.00887 3.13438 3.14072 0.00078 0.00115 3.13665 -3.11777 0.01774 -3.14011 -0.00546 -0.00016 3.13448 -3.13928 0.00925 0.00836 -3.12629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000455 0.000093 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.944955e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7592 1.4154 0.9725 1.3574 1.4624 1.348 1.325 1.3226 1.3574 1.5743 1.5442 1.5424 1.5321 1.5307 1.5572 1.5477 1.0922 1.095 1.5139 1.3394 1.0945 1.0947 1.0918 1.0902 1.0937 1.0905 1.0924 1.091 1.0927 1.0939 1.4663 1.0868 1.4073 1.4065 1.0793 1.3894 1.0847 1.3912 1.0799 1.079 1.3916 1.0825 1.3911 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.4064 121.269 109.0425 129.6868 102.9827 102.8286 101.8745 107.9707 115.9023 109.9391 112.3987 108.5053 113.6504 110.7812 108.962 102.0008 115.6013 105.2841 105.7556 111.6218 110.0077 112.4817 110.4696 106.5537 108.6671 121.3556 129.8109 105.3351 111.7444 111.271 109.8864 112.3588 106.3435 115.2987 108.2504 106.7877 106.689 111.2096 108.4116 109.5782 110.6258 112.1502 108.7906 108.3297 107.2684 112.6379 111.3413 109.6248 108.2395 107.1805 107.6077 129.8505 115.3093 114.7306 117.9747 124.7484 117.276 110.5953 122.9086 126.4952 121.9443 119.1084 118.9457 121.45 120.3905 118.1467 114.549 121.7915 123.6593 119.059 120.8113 120.1297 119.4992 120.5508 119.9491 119.6287 119.6075 120.7626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.1238 -157.7356 -42.3623 -179.9787 -0.4168 -47.9135 71.449 -172.0087 132.6247 -108.0128 8.5295 0.2973 179.9821 179.8107 -0.5045 0.4168 -179.7266 -0.0395 -179.7103 -0.2468 179.8997 158.931 39.6509 -73.9702 43.1742 -76.1059 170.2729 -78.7266 161.9933 48.3722 -36.0587 -158.6892 83.2446 78.2504 -44.3801 -162.4462 -160.7725 76.5971 -41.4691 173.0904 -66.9655 52.7486 62.7388 -177.3171 -57.603 -60.5505 59.3936 179.1077 -66.8208 54.9839 173.9384 49.7665 171.5712 -69.4743 171.5631 -66.6323 52.3223 -150.9465 24.8 -29.6595 146.087 91.408 -92.8455 61.1966 -59.0243 -177.0607 -68.2219 171.5573 53.5208 -179.9345 59.8446 -58.1918 18.257 -101.0251 140.2654 140.3377 21.0556 -97.654 -100.741 139.977 21.2674 7.6065 128.1173 -113.6956 -167.6639 -47.1531 71.034 -176.9272 -0.9802 -2.1757 173.7713 162.9993 -17.3557 -12.9667 166.6782 -179.2631 0.2778 1.0651 -179.394 179.5152 -1.8131 -0.8376 177.8342 -0.5084 179.5865 179.95 0.0448 0.0652 179.7171 -178.6354 1.0165 -179.9151 -0.3129 -0.0093 179.5929 -179.8675 0.5303 0.4785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0500286461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.664947 0.000000 10.330837 2.948900 0.000000 10.869792 2.768337 1.335403 0.000000 12.462240 4.843007 2.175483 2.233770 0.000000 9.204617 2.482442 3.235510 3.698638 4.937687 0.000000 8.418145 1.392914 2.534279 2.985791 4.611841 1.560960 0.000000 8.685206 3.663025 3.980858 4.806338 5.693315 1.532983 2.405343 0.000000 6.970455 2.397529 3.779931 4.386987 5.929978 2.396044 1.524105 2.414049 0.000000 7.157867 3.629450 4.487465 5.310448 6.484842 2.440589 2.465640 1.534627 1.504683 0.000000 8.934270 2.409704 1.449781 2.428582 3.590752 2.622032 1.549614 3.071507 2.433844 3.202364 0.000000 9.132979 2.803620 4.522409 4.659684 6.161468 1.532668 2.508394 2.504131 2.978698 3.056021 3.924343 0.000000 10.703348 3.277535 3.032543 3.363273 4.105077 1.524103 2.621910 2.533267 3.803120 3.805732 3.109477 2.478268 0.000000 5.987232 2.774821 4.537935 4.975791 6.708128 3.620590 2.492690 3.725407 1.334507 2.571361 3.214427 3.923976 5.005412 0.000000 4.529367 4.197234 5.908239 6.403768 8.074545 4.866112 3.906840 4.669884 2.536461 3.240672 4.532739 5.014619 6.319843 1.460640 0.000000 11.368383 4.262624 1.336933 2.177219 1.310584 4.118460 3.726651 4.644562 4.892528 5.347921 2.521245 5.500872 3.545372 5.729114 7.038650 0.000000 3.979717 4.865375 6.762088 7.081571 8.883947 6.006442 4.907690 5.992995 3.728676 4.612296 5.487467 6.026137 7.423937 2.445044 1.399045 7.942720 0.000000 3.985424 5.233671 6.671697 7.349707 8.819226 5.315829 4.653906 4.719616 3.137973 3.186102 5.230868 5.484425 6.790794 2.540598 1.398298 7.677710 2.386414 0.000000 12.126916 4.048401 2.076052 1.313197 1.343987 4.660320 4.191085 5.710571 5.610996 6.399198 3.470328 5.657173 3.946292 6.259723 7.678099 2.073757 8.362684 8.581908 0.000000 2.699195 6.236386 8.084608 8.448536 10.205020 7.242743 6.226930 7.075764 4.949542 5.610304 6.777017 7.199514 8.697391 3.737838 2.434290 9.227407 1.382266 2.772485 9.721710 0.000000 2.698257 6.528515 8.008067 8.675697 10.148316 6.675887 6.026089 6.025825 4.515531 4.500117 6.568380 6.748040 8.159159 3.797942 2.427136 8.998410 2.758662 1.384168 9.912155 2.403253 0.000000 1.727015 6.951627 8.631659 9.159352 10.775593 7.524552 6.695385 7.082705 5.261198 5.556911 7.237759 7.507473 9.015605 4.260504 2.802357 9.696399 2.387033 2.396049 10.422250 1.385449 1.385274 0.000000 9.087043 4.510175 4.938827 5.699956 6.485160 2.188371 3.376029 1.091159 3.312135 2.196836 4.139642 2.660342 2.926237 4.558118 5.351812 5.503760 6.686129 5.221011 6.528911 7.679132 6.432875 7.562649 0.000000 9.203444 4.174320 3.675827 4.712256 5.191638 2.171790 2.821454 1.093992 2.991183 2.175929 2.910374 3.444885 2.665758 4.283213 5.232117 4.063283 6.564732 5.235429 5.455651 7.641357 6.525143 7.617535 1.746022 0.000000 6.729394 4.177844 5.475336 6.184199 7.475428 3.019786 3.234017 2.181956 2.144000 1.093670 4.209640 3.113259 4.437770 2.885806 3.213167 6.381820 4.540852 2.932511 7.308054 5.391029 4.114802 5.208703 2.383296 3.016268 0.000000 6.905667 4.436510 4.827725 5.824596 6.768101 3.335334 3.206274 2.188039 2.172684 1.093360 3.499762 4.125893 4.541078 2.985510 3.361539 5.533684 4.748936 3.009239 6.851661 5.607550 4.222224 5.384524 2.785130 2.361071 1.749765 0.000000 8.398416 2.644603 2.071576 2.816031 4.091643 3.522110 2.146676 3.895171 2.597033 3.632387 1.092190 4.654702 4.159559 2.916334 4.124477 3.103084 4.895710 4.957850 3.886153 6.165191 6.213645 6.729554 4.984737 3.785383 4.589187 3.789404 0.000000 8.945482 3.355598 2.052417 3.285681 3.887615 2.833795 2.195487 2.739778 2.668548 2.939986 1.090269 4.280309 3.284205 3.599842 4.735577 2.627300 5.837648 5.158024 4.111692 7.029214 6.470632 7.296089 3.776973 2.253660 4.027826 2.960492 1.756233 0.000000 9.731645 3.872652 5.276380 5.466969 6.730387 2.159948 3.461406 2.741843 3.844172 3.542859 4.758639 1.091581 2.718235 4.855129 5.826597 6.096080 6.894945 6.104503 6.332948 7.990065 7.312761 8.167687 2.452595 3.651172 3.440308 4.552736 5.580031 4.951894 0.000000 9.687060 2.607198 4.574000 4.392891 6.055577 2.180561 2.833059 3.465892 3.587620 3.991977 4.219684 1.088677 2.714574 4.345935 5.519161 5.599669 6.355376 6.187702 5.349613 7.579237 7.437161 8.051980 3.695694 4.302633 4.092470 5.059606 4.892591 4.789076 1.761846 0.000000 8.157883 2.934426 5.077514 5.256257 6.915652 2.200153 2.708841 2.777492 2.632702 2.762998 4.225067 1.090944 3.456459 3.334912 4.223982 6.162061 5.191208 4.664740 6.376742 6.288462 5.856400 6.568402 2.946077 3.831385 2.534288 3.849309 4.760368 4.577728 1.763076 1.752697 0.000000 11.022019 3.815840 2.623950 3.251800 3.438988 2.193870 2.973914 2.751386 4.127162 4.049881 2.904846 3.453470 1.090028 5.353475 6.655049 2.775030 7.798121 7.066351 3.623776 9.063067 8.436677 9.339506 3.244078 2.427727 4.849815 4.557095 3.990451 2.840353 3.686267 3.765054 4.340695 0.000000 11.174854 3.068661 2.955163 2.834271 3.782854 2.182134 2.880892 3.489681 4.269761 4.586148 3.361090 2.792125 1.090842 5.313466 6.708077 3.535878 7.672459 7.360675 3.336402 8.998624 8.732011 9.464984 3.930765 3.675080 5.196585 5.379857 4.312265 3.817758 3.165519 2.583276 3.790612 1.766381 0.000000 11.246471 4.180601 4.091497 4.387549 4.933053 2.152329 3.543426 2.842260 4.534137 4.262528 4.147024 2.641131 1.091690 5.772528 6.998821 4.455765 8.148043 7.338819 4.842420 9.371108 8.671124 9.597362 2.815201 3.038569 4.714128 5.012319 5.203434 4.193455 2.421437 2.937029 3.676304 1.748977 1.754498 0.000000 9.532606 0.969812 2.478570 1.939838 4.112995 2.874770 1.938586 4.175995 3.215290 4.374402 2.452367 3.348556 3.218006 3.631327 5.065706 3.742597 5.673592 6.120124 3.179887 7.054455 7.419953 7.820456 5.030220 4.520409 5.018805 5.123078 2.734892 3.487304 4.340298 2.972807 3.706430 3.649164 2.750731 4.183753 0.000000 6.453750 2.377586 4.368614 4.554203 6.467171 3.969745 2.618405 4.420959 2.054792 3.495664 3.248871 4.225184 5.203184 1.085751 2.144085 5.637128 2.560361 3.447425 5.852085 3.942056 4.569619 4.761883 5.307325 4.941900 3.865315 3.967858 2.769755 3.906527 5.258745 4.383974 3.733978 5.576775 5.292827 6.061225 3.128993 0.000000 11.373448 4.952222 2.128425 3.206227 2.135291 4.435044 4.159761 4.607165 5.102667 5.313745 2.858033 5.920787 3.926784 6.001639 7.200626 1.079340 8.194780 7.666514 3.130587 9.411167 8.951338 9.745625 5.420602 3.816621 6.379286 5.309075 3.431056 2.528864 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8.170280 7.834561 4.802417 5.161566 6.907668 5.780221 6.993289 4.454811 3.859800 5.455330 3.687283 6.520779 4.143676 8.537982 9.296175 0.000000 2.848383 6.893398 8.810283 9.070467 10.887665 8.126582 7.042253 8.065783 5.862008 6.629346 7.570054 8.029237 9.555142 4.588665 3.410885 9.974267 2.143625 3.853647 10.332776 1.081165 3.384294 2.145200 8.688604 8.638326 6.419221 6.658331 6.883572 7.902065 8.852128 8.310478 7.115993 9.941606 9.775520 10.256900 7.661671 4.594965 10.213486 2.451912 4.931675 10.960764 0.000000 2.842488 7.362347 8.687799 9.447400 10.795748 7.214780 6.727376 6.373338 5.204240 4.899320 7.238062 7.302110 8.672866 4.678241 3.403587 9.597370 3.839954 2.141548 10.652930 3.382784 1.081298 2.142540 6.651303 6.820604 4.432444 4.485648 6.962922 7.004095 7.744574 8.082862 6.430397 8.910027 9.339079 9.099377 8.256542 5.535977 9.451679 4.922993 2.428970 11.540659 4.277237 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6675890 0.1029396 0.0971441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.713221 0.000000 10.484955 2.969066 0.000000 11.026749 2.797611 1.357423 0.000000 12.661228 4.874112 2.195667 2.256639 0.000000 9.203036 2.503916 3.250304 3.730720 4.926854 0.000000 8.464136 1.415432 2.551485 3.026798 4.634169 1.574283 0.000000 8.691727 3.697566 4.001845 4.849146 5.685653 1.544192 2.421433 0.000000 7.004553 2.425705 3.810366 4.439754 5.968808 2.413219 1.530732 2.434478 0.000000 7.171524 3.669419 4.495257 5.350231 6.483840 2.465319 2.473580 1.547696 1.513930 0.000000 9.064093 2.420926 1.462428 2.458064 3.623980 2.649906 1.557238 3.108467 2.454558 3.209987 0.000000 9.051361 2.812951 4.540229 4.687958 6.153773 1.542351 2.521011 2.527407 2.991439 3.105409 3.949806 0.000000 10.720599 3.284152 3.027863 3.364438 4.053263 1.532112 2.633063 2.556350 3.824821 3.834507 3.131444 2.495245 0.000000 6.033436 2.786325 4.607489 5.053774 6.799710 3.623638 2.504141 3.744266 1.339374 2.585038 3.270352 3.888244 5.018621 0.000000 4.569213 4.210921 5.995353 6.496247 8.189337 4.861461 3.920868 4.680714 2.541823 3.248764 4.604417 4.957785 6.329773 1.466298 0.000000 11.552093 4.286128 1.348036 2.203145 1.322641 4.107506 3.737504 4.634861 4.918990 5.334423 2.544354 5.496941 3.506685 5.810118 7.142800 0.000000 4.018546 4.861083 6.928849 7.233686 9.096206 5.959885 4.927343 5.975633 3.735638 4.604107 5.632396 5.857677 7.401661 2.463053 1.407343 8.147274 0.000000 4.022935 5.270012 6.693833 7.399369 8.858008 5.351362 4.666841 4.754794 3.146042 3.209770 5.237997 5.531619 6.830875 2.545411 1.406473 7.698748 2.402707 0.000000 12.309960 4.082436 2.099118 1.324984 1.357354 4.670223 4.226690 5.729201 5.661987 6.424373 3.505063 5.665894 3.914767 6.348935 7.785922 2.095001 8.545888 8.634991 0.000000 2.729844 6.240902 8.257350 8.608793 10.429729 7.194499 6.248905 7.051536 4.957619 5.597009 6.923852 7.028311 8.673415 3.759056 2.445416 9.441585 1.389369 2.788005 9.916115 0.000000 2.729113 6.566453 8.059029 8.749019 10.220741 6.696173 6.043825 6.044629 4.525757 4.511116 6.603591 6.758480 8.189195 3.811715 2.440352 9.053924 2.778074 1.391176 9.993252 2.419141 0.000000 1.759188 6.969438 8.746424 9.277573 10.929695 7.500494 6.711071 7.069004 5.265295 5.546517 7.330991 7.411013 9.009977 4.274488 2.810030 9.837028 2.396927 2.403428 10.563159 1.391644 1.391110 0.000000 9.028918 4.535008 4.966099 5.744204 6.479090 2.195519 3.387384 1.092184 3.318928 2.209295 4.180001 2.672566 2.962068 4.549287 5.324528 5.500673 6.597990 5.248731 6.547714 7.577274 6.429055 7.492202 0.000000 9.278456 4.213148 3.698329 4.753228 5.176427 2.177261 2.844132 1.094953 3.029153 2.186222 2.961564 3.461560 2.672858 4.340770 5.293625 4.049491 6.634555 5.283446 5.468271 7.707228 6.571657 7.668598 1.753066 0.000000 6.637024 4.245736 5.501356 6.249442 7.492263 3.073868 3.263617 2.201893 2.148750 1.094480 4.227479 3.208570 4.500552 2.864589 3.150943 6.382003 4.423045 2.924196 7.358124 5.256667 4.067284 5.097865 2.399534 3.023285 0.000000 7.014212 4.453777 4.789678 5.822190 6.721373 3.342203 3.188420 2.196144 2.179742 1.094709 3.465906 4.170755 4.543971 3.029663 3.435329 5.473019 4.842656 3.065365 6.833304 5.704769 4.286969 5.465362 2.813295 2.358176 1.752305 0.000000 8.586422 2.622382 2.081084 2.819685 4.141096 3.543263 2.143281 3.945288 2.625837 3.658896 1.091840 4.663865 4.169646 2.993017 4.232007 3.149590 5.110728 4.978662 3.915061 6.384595 6.276716 6.876402 5.034045 3.861920 4.614612 3.789912 0.000000 9.070115 3.370138 2.061090 3.315653 3.914672 2.873970 2.200408 2.788149 2.679177 2.935490 1.090163 4.321007 3.331175 3.647670 4.801980 2.642682 5.984611 5.146778 4.143665 7.178212 6.489852 7.384404 3.836467 2.326895 4.026691 2.905417 1.769873 0.000000 9.644279 3.879510 5.288418 5.480932 6.698094 2.169262 3.478839 2.780331 3.873351 3.617081 4.791633 1.093750 2.727143 4.835000 5.783447 6.078696 6.720411 6.182578 6.317228 7.805919 7.346608 8.072308 2.488733 3.675496 3.566652 4.630579 5.601616 5.009161 0.000000 9.571207 2.564522 4.564557 4.389260 6.035139 2.180126 2.811895 3.482275 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4.279383 3.836521 3.167816 2.592584 3.799087 1.769340 0.000000 11.238688 4.186483 4.088012 4.382631 4.864588 2.160940 3.558435 2.873680 4.562322 4.307298 4.175951 2.658209 1.093866 5.782868 7.001451 4.411762 8.091045 7.395825 4.795777 9.308672 8.708294 9.572415 2.865320 3.049719 4.796156 5.040388 5.222451 4.253259 2.430177 2.966055 3.689121 1.758377 1.764558 0.000000 9.598546 0.972534 2.481649 1.953682 4.135250 2.895765 1.954117 4.204533 3.236831 4.402752 2.445086 3.367970 3.221510 3.649513 5.089014 3.753859 5.702630 6.146687 3.205545 7.090984 7.455080 7.853944 5.056037 4.547496 5.080198 5.118452 2.686369 3.485621 4.351170 2.953710 3.740409 3.646176 2.725548 4.186609 0.000000 6.522887 2.358282 4.453829 4.638876 6.583933 3.953384 2.620774 4.429978 2.054203 3.504383 3.314897 4.150831 5.196151 1.086835 2.159777 5.743502 2.605812 3.455854 5.957174 3.991996 4.594210 4.797236 5.284875 4.995864 3.846970 4.003818 2.859019 3.965010 5.194884 4.253303 3.645976 5.591693 5.252935 6.044085 3.131129 0.000000 11.561701 4.968548 2.136125 3.231783 2.147634 4.411375 4.157907 4.579569 5.115834 5.278572 2.876698 5.905852 3.884470 6.077332 7.303391 1.079301 8.410511 7.672229 3.152066 9.638002 8.995449 9.889352 5.402240 3.785711 6.350071 5.226616 3.489555 2.540414 6.401997 6.165385 6.527864 2.927103 4.136285 4.683561 4.586198 6.176373 0.000000 4.866510 4.505378 6.760429 6.868718 8.865728 6.016032 4.876636 6.300187 3.958513 5.079938 5.601075 5.846519 7.370834 2.645705 2.154592 8.038441 1.084660 3.388812 8.178336 2.136713 3.862699 3.376295 6.979374 6.975569 5.001299 5.450112 5.020300 6.135795 6.785813 5.930736 5.034388 7.848753 7.431927 8.109914 5.273008 2.330995 8.431620 0.000000 4.854831 5.289249 6.342936 7.198430 8.442721 4.920686 4.422439 4.067335 2.930332 2.551141 4.889035 5.283919 6.340723 2.802093 2.163579 7.223322 3.392539 1.079895 8.364644 3.867332 2.125777 3.370910 4.521943 4.485986 2.347644 2.167136 4.791228 4.598394 5.836877 6.084547 4.579351 6.505262 7.013055 6.854052 6.124422 3.843373 7.077994 4.297527 0.000000 13.083201 4.672355 3.138428 2.103846 2.151772 5.451214 5.051168 6.632011 6.515575 7.346855 4.488786 6.262657 4.620122 7.124078 8.567324 3.137581 9.224272 9.501063 1.078992 10.604223 10.847424 11.339003 7.399632 6.442645 8.231420 7.823243 4.827922 5.194700 6.887616 5.774024 7.025728 4.420577 3.814657 5.402880 3.723222 6.625510 4.165504 8.758012 9.293042 0.000000 2.866710 6.895254 9.028687 9.268255 11.172515 8.061579 7.070975 8.030248 5.874064 6.611167 7.755120 7.807160 9.517593 4.617635 3.426210 10.247028 2.154744 3.870503 10.575435 1.082513 3.398235 2.149623 8.558234 8.709587 6.265387 6.763019 7.155561 8.091964 8.602744 8.035540 6.843773 9.977143 9.708720 10.164940 7.707221 4.660150 10.504870 2.468875 4.949730 11.196304 0.000000 2.862515 7.414463 8.706479 9.499685 10.825882 7.264758 6.750250 6.415722 5.222318 4.928116 7.244291 7.377855 8.727985 4.695323 3.421057 9.607866 3.860655 2.153755 10.704798 3.397188 1.082648 2.147342 6.693380 6.867145 4.431829 4.544139 6.984523 6.986854 7.858781 8.131465 6.499131 8.943850 9.374843 9.177940 8.296245 5.558532 9.441519 4.945249 2.451044 11.603503 4.287672 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6927987 0.1002893 0.0959566 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 1882.2378535151 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 -0.0501249840 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1873.9932146129 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 -0.0489355292 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1882.2307243392 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 -0.0498413448 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1883.3565389477 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 -0.0500584778 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1882.8302129599 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 -0.0499977693 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1883.5258125836 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 -0.0500597602 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1883.7133322941 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 -0.0500812307 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.0555506331 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 -0.0501183026 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.1941826418 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 -0.0501349060 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.3124578347 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 -0.0501384307 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2141488209 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 -0.0501227774 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.1961890512 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 -0.0501177426 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2178534402 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 -0.0501204421 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.1974829823 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 -0.0501187591 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2026055345 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 -0.0501194590 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= 6.25D-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 -1359.20922303579 -1359.43385815127 -0.224635115476 -1359.77133789246 -0.337479741193 -1359.79837169025 -0.027033797788 -1359.81639049307 -0.018018802819 -1359.81733294376 -0.000942450698 -1359.81741986680 -0.000086923038 -1359.81743083828 -0.000010971477 -1359.81743135324 -0.000000514961 -1359.81743150449 -0.000000151247 -1359.81743151052 -0.000000006031 -1359.81743151195 -0.000000001435 -1359.81743151222 -0.000000000271 -1359.81743151220 0.000000000024 -1359.81743151214 0.000000000064 -1359.81743151 15 1.355438153674e+03 -6.976605925306e+03 2.365816736776e+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. -3.22712416e-01 5.02837572e-01 -7.39492980e-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 0.014095313 0.004078830 -0.000812360 0.000791893 -0.003616139 0.012841898 0.007749391 0.006336263 -0.006215115 0.005078099 0.000715345 0.018566737 -0.012375329 -0.007286214 -0.005876020 -0.004133604 0.001594897 -0.000001975 0.002316402 0.002807510 -0.008494733 -0.001976235 0.003366709 -0.004968789 0.001970050 0.000514076 -0.000903028 0.002823024 0.002715399 -0.002730603 0.005849725 -0.000757513 -0.004867609 -0.000182238 0.004003393 0.004824979 -0.004788147 -0.001180986 -0.000660022 0.002652669 -0.002103250 0.001244760 -0.004371022 -0.001479536 0.000912173 0.001971719 0.003325662 -0.016818988 0.000119800 -0.004025092 0.004367048 -0.003118453 0.003613042 -0.004865900 -0.010666397 -0.008378022 0.010827438 0.002557429 -0.002912036 0.003899100 0.000322990 0.003699843 -0.004012031 -0.005823906 -0.001585789 0.000257857 -0.000564921 0.000831222 0.000320521 -0.000334304 -0.000796560 -0.000421688 0.000522311 0.000491848 0.000560452 0.000757976 -0.000260179 -0.000756910 0.000140282 0.000083571 0.001829825 -0.000568597 0.000686917 0.000186031 -0.000965886 0.001412902 -0.000846095 -0.000028440 -0.002036544 0.000819941 0.001276957 -0.000626473 -0.000156628 0.000617573 -0.001217521 -0.000825412 0.000429405 -0.001328101 0.001202139 -0.000614408 0.001702066 -0.000015380 -0.001618206 -0.001971845 -0.000056889 -0.001445446 -0.000340792 0.000533806 0.000369427 0.000398719 -0.000030835 -0.000362424 -0.000815655 0.000803125 -0.000261174 -0.000063563 -0.000042721 -0.000252536 -0.000183091 0.000512382 0.001156796 -0.000131447 0.000477219 0.000882446 0.000718135 -0.000607699 0.018566737 0.004268254 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1359.82061309892 -1359.82061499242 -0.000001893499 -1359.82061495307 0.000000039352 -1359.82061502925 -0.000000076182 -1359.82061503016 -0.000000000904 -1359.82061503048 -0.000000000319 -1359.82061503046 0.000000000016 -1359.82061503044 0.000000000023 -1359.82061503051 -0.000000000069 -1359.82061503 9 1.354832354020e+03 -6.953405755129e+03 2.354600300003e+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) PT131555.500S Sun Aug 15 09:21:35 2021 -3.60535619e-01 4.97161125e-01 -7.40507790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1359.820615 3.825E-9 3.798E-6 -11.63514,2.166534,9.468606,-8.6906979,-0.066239,-4.0587519 C01 [X(C17H20Cl1N3O1)] -0.4316008 0.2880331 -0.8101016 -0.000010761 -0.000003948 -0.000000216 0.000000664 -0.000005641 -0.000004376 0.000012832 -0.000004448 0.000007243 0.000004667 0.000005486 0.000001211 -0.000010404 -0.000004434 -0.000004638 -0.000004023 -0.000003513 0.000001011 0.000000752 0.000002578 0.000006610 0.000002916 0.000001533 -0.000000396 0.000003649 0.000004293 0.000000177 -0.000002874 0.000000608 -0.000002897 -0.000005269 -0.000001103 -0.000002438 0.000002282 0.000000521 -0.000000060 0.000000680 0.000001153 -0.000000655 -0.000003526 -0.000004407 -0.000001673 0.000001420 0.000002300 -0.000000433 -0.000002651 0.000008035 -0.000005762 0.000000880 -0.000000675 0.000000821 0.000000656 -0.000000143 -0.000001827 -0.000003437 -0.000003901 0.000002088 -0.000008590 -0.000002162 -0.000001997 -0.000007827 -0.000002719 0.000001572 0.000022952 0.000007590 -0.000001942 -0.000000580 0.000000006 0.000001592 -0.000001143 -0.000001100 0.000000779 -0.000000458 0.000000398 0.000001763 0.000000011 0.000000510 0.000000806 0.000002137 0.000000846 -0.000000467 0.000000093 0.000000109 -0.000000476 -0.000000968 0.000000078 0.000001397 -0.000000580 -0.000001299 0.000001936 0.000000389 -0.000001524 0.000001113 -0.000000209 -0.000000693 0.000000851 0.000000677 0.000000444 0.000000465 0.000000598 0.000001677 0.000000793 -0.000000352 0.000005657 0.000000878 0.000001612 0.000000082 -0.000000521 -0.000000026 -0.000001709 0.000000826 0.000001609 -0.000000532 -0.000000366 0.000001239 0.000000710 -0.000000402 0.000000232 -0.000000246 -0.000001161 0.000000867 -0.000001282 0.000000303 -0.000000137 0.000000862 -0.000001536 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 CONF25 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 CONF25 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/CONF25/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 1.7592 1.4154 0.9725 1.3574 1.4624 1.348 1.325 1.3226 1.3574 1.5743 1.5442 1.5424 1.5321 1.5307 1.5572 1.5477 1.0922 1.095 1.5139 1.3394 1.0945 1.0947 1.0918 1.0902 1.0937 1.0905 1.0924 1.091 1.0927 1.0939 1.4663 1.0868 1.4073 1.4065 1.0793 1.3894 1.0847 1.3912 1.0799 1.079 1.3916 1.0825 1.3911 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.4064 121.269 109.0425 129.6868 102.9827 102.8286 101.8745 107.9707 115.9023 109.9391 112.3987 108.5053 113.6504 110.7812 108.962 102.0008 115.6013 105.2841 105.7556 111.6218 110.0077 112.4817 110.4696 106.5537 108.6671 121.3556 129.8109 105.3351 111.7444 111.271 109.8864 112.3588 106.3435 115.2987 108.2504 106.7877 106.689 111.2096 108.4116 109.5782 110.6258 112.1502 108.7906 108.3297 107.2684 112.6379 111.3413 109.6248 108.2395 107.1805 107.6077 129.8505 115.3093 114.7306 117.9747 124.7484 117.276 110.5953 122.9086 126.4952 121.9443 119.1084 118.9457 121.45 120.3905 118.1467 114.549 121.7915 123.6593 119.059 120.8113 120.1297 119.4992 120.5508 119.9491 119.6287 119.6075 120.7626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 88.1238 -157.7356 -42.3623 -179.9787 -0.4168 -47.9135 71.449 -172.0087 132.6247 -108.0128 8.5295 0.2973 179.9821 179.8107 -0.5045 0.4168 -179.7266 -0.0395 -179.7103 -0.2468 179.8997 158.931 39.6509 -73.9702 43.1742 -76.1059 170.2729 -78.7266 161.9933 48.3722 -36.0587 -158.6892 83.2446 78.2504 -44.3801 -162.4462 -160.7725 76.5971 -41.4691 173.0904 -66.9655 52.7486 62.7388 -177.3171 -57.603 -60.5505 59.3936 179.1077 -66.8208 54.9839 173.9384 49.7665 171.5712 -69.4743 171.5631 -66.6323 52.3223 -150.9465 24.8 -29.6595 146.087 91.408 -92.8455 61.1966 -59.0243 -177.0607 -68.2219 171.5573 53.5208 -179.9345 59.8446 -58.1918 18.257 -101.0251 140.2654 140.3377 21.0556 -97.654 -100.741 139.977 21.2674 7.6065 128.1173 -113.6956 -167.6639 -47.1531 71.034 -176.9272 -0.9802 -2.1757 173.7713 162.9993 -17.3557 -12.9667 166.6782 -179.2631 0.2778 1.0651 -179.394 179.5152 -1.8131 -0.8376 177.8342 -0.5084 179.5865 179.95 0.0448 0.0652 179.7171 -178.6354 1.0165 -179.9151 -0.3129 -0.0093 179.5929 -179.8675 0.5303 0.4785 -179.1237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00593 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 0.04454 0.04497 0.04540 0.04588 0.04696 0.04750 0.05186 0.05739 0.05833 0.06207 0.06673 0.07010 0.07224 0.07372 0.07905 0.08374 0.08799 0.09656 0.09842 0.10883 0.11332 0.11573 0.11621 0.11901 0.11923 0.12398 0.12576 0.13123 0.13254 0.14316 0.14877 0.15393 0.15708 0.15897 0.16026 0.17174 0.17640 0.18203 0.18504 0.19540 0.19676 0.20223 0.20241 0.22550 0.22663 0.23550 0.23983 0.24513 0.25406 0.25978 0.26477 0.26938 0.27525 0.27900 0.29435 0.30375 0.31684 0.32139 0.32266 0.32571 0.33046 0.33226 0.33285 0.33574 0.33627 0.33664 0.33719 0.34343 0.34479 0.34658 0.34898 0.35212 0.35609 0.35943 0.36127 0.36479 0.36921 0.37195 0.38503 0.39534 0.40872 0.41304 0.43865 0.45031 0.46074 0.46400 0.47920 0.50309 0.50487 0.53611 0.60191 0.61691 Angle between quadratic step and forces= 71.07 degrees. 1 2 0.00014546 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 3.32438 2.67478 1.83782 2.56516 2.76359 2.54742 2.50386 2.49943 2.56503 2.97496 2.91810 2.91462 2.89527 2.89266 2.94275 2.92472 2.06393 2.06916 2.86091 2.53105 2.06827 2.06870 2.06328 2.06011 2.06689 2.06072 2.06442 2.06172 2.06490 2.06711 2.77090 2.05382 2.65949 2.65785 2.03958 2.62553 2.04971 2.62894 2.04071 2.03900 2.62983 2.04565 2.62882 2.04591 1.89205 2.11654 1.90315 2.26346 1.79739 1.79470 1.77804 1.88444 2.02288 1.91880 1.96173 1.89378 1.98357 1.93350 1.90175 1.78025 2.01762 1.83755 1.84578 1.94817 1.92000 1.96318 1.92806 1.85971 1.89660 2.11805 2.26563 1.83844 1.95031 1.94205 1.91788 1.96103 1.85604 2.01234 1.88933 1.86380 1.86208 1.94097 1.89214 1.91250 1.93078 1.95739 1.89875 1.89071 1.87219 1.96590 1.94327 1.91331 1.88914 1.87065 1.87811 2.26632 2.01253 2.00243 2.05905 2.17727 2.04685 1.93025 2.14516 2.20776 2.12833 2.07883 2.07599 2.11970 2.10121 2.06205 1.99926 2.12566 2.15826 2.07797 2.10855 2.09666 2.08566 2.10401 2.09351 2.08792 2.08754 2.10770 1.53805 -2.75301 -0.73936 -3.14122 -0.00727 -0.83625 1.24702 -3.00212 2.31474 -1.88518 0.14887 0.00519 3.14128 3.13829 -0.00881 0.00728 -3.13682 -0.00069 -3.13654 -0.00431 3.13984 2.77387 0.69204 -1.29102 0.75353 -1.32830 2.97182 -1.37404 2.82732 0.84425 -0.62934 -2.76965 1.45289 1.36573 -0.77458 -2.83522 -2.80601 1.33687 -0.72377 3.02100 -1.16877 0.92064 1.09500 -3.09477 -1.00536 -1.05681 1.03661 3.12602 -1.16624 0.95965 3.03580 0.86859 2.99448 -1.21256 2.99434 -1.16295 0.91320 -2.63451 0.43284 -0.51766 2.54970 1.59537 -1.62046 1.06808 -1.03017 -3.09029 -1.19070 2.99424 0.93411 -3.14045 1.04449 -1.01564 0.31864 -1.76322 2.44809 2.44935 0.36749 -1.70438 -1.75826 2.44306 0.37119 0.13276 2.23607 -1.98436 -2.92629 -0.82298 1.23978 -3.08796 -0.01711 -0.03797 3.03288 2.84488 -0.30291 -0.22631 2.90908 -3.12873 0.00485 0.01859 -3.13102 3.13313 -0.03164 -0.01462 3.10379 -0.00887 3.13438 3.14072 0.00078 0.00114 3.13666 -3.11778 0.01774 -3.14011 -0.00546 -0.00016 3.13449 -3.13928 0.00926 0.00835 -3.12630 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00000 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00039 -0.00038 -0.00040 -0.00016 0.00005 0.00019 0.00017 0.00017 -0.00006 -0.00008 -0.00007 -0.00005 0.00003 0.00018 0.00025 -0.00003 -0.00003 0.00003 -0.00005 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00002 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00006 -0.00008 -0.00007 -0.00007 -0.00008 -0.00009 -0.00006 -0.00007 -0.00008 -0.00002 -0.00003 -0.00004 0.00015 0.00016 0.00015 0.00015 0.00016 0.00015 0.00013 0.00014 0.00014 0.00001 0.00002 0.00004 0.00004 0.00005 0.00006 0.00008 0.00007 0.00009 0.00007 0.00005 0.00007 0.00006 0.00004 0.00006 0.00004 0.00007 0.00005 0.00005 0.00007 0.00006 0.00007 0.00009 0.00008 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 0.00005 -0.00001 0.00006 -0.00000 -0.00019 -0.00020 -0.00013 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 3.32432 2.67477 1.83781 2.56515 2.76358 2.54744 2.50387 2.49944 2.56504 2.97496 2.91811 2.91463 2.89526 2.89267 2.94277 2.92470 2.06393 2.06917 2.86092 2.53105 2.06827 2.06870 2.06328 2.06011 2.06689 2.06072 2.06442 2.06172 2.06490 2.06711 2.77091 2.05382 2.65949 2.65784 2.03958 2.62552 2.04971 2.62894 2.04071 2.03900 2.62984 2.04566 2.62883 2.04591 1.89203 2.11658 1.90315 2.26343 1.79739 1.79469 1.77804 1.88443 2.02293 1.91881 1.96169 1.89377 1.98360 1.93349 1.90172 1.78025 2.01764 1.83756 1.84579 1.94816 1.91997 1.96319 1.92806 1.85972 1.89661 2.11805 2.26563 1.83844 1.95031 1.94205 1.91786 1.96104 1.85605 2.01234 1.88935 1.86379 1.86205 1.94098 1.89213 1.91251 1.93078 1.95739 1.89874 1.89073 1.87218 1.96591 1.94328 1.91329 1.88913 1.87066 1.87811 2.26630 2.01255 2.00242 2.05905 2.17727 2.04685 1.93026 2.14516 2.20775 2.12833 2.07885 2.07598 2.11970 2.10122 2.06204 1.99927 2.12566 2.15825 2.07800 2.10854 2.09665 2.08568 2.10399 2.09350 2.08793 2.08757 2.10766 1.53766 -2.75339 -0.73976 -3.14138 -0.00723 -0.83606 1.24719 -3.00194 2.31467 -1.88526 0.14879 0.00514 3.14131 3.13846 -0.00855 0.00724 -3.13685 -0.00066 -3.13659 -0.00430 3.13984 2.77386 0.69203 -1.29105 0.75351 -1.32832 2.97179 -1.37407 2.82728 0.84421 -0.62937 -2.76969 1.45286 1.36569 -0.77463 -2.83527 -2.80607 1.33679 -0.72384 3.02093 -1.16885 0.92054 1.09494 -3.09484 -1.00545 -1.05682 1.03658 3.12598 -1.16609 0.95981 3.03595 0.86874 2.99464 -1.21241 2.99448 -1.16281 0.91333 -2.63450 0.43286 -0.51762 2.54974 1.59542 -1.62040 1.06816 -1.03010 -3.09021 -1.19063 2.99429 0.93418 -3.14039 1.04453 -1.01558 0.31869 -1.76315 2.44815 2.44940 0.36756 -1.70432 -1.75819 2.44315 0.37127 0.13271 2.23601 -1.98442 -2.92634 -0.82304 1.23971 -3.08791 -0.01712 -0.03792 3.03288 2.84468 -0.30311 -0.22645 2.90894 -3.12873 0.00485 0.01860 -3.13101 3.13313 -0.03165 -0.01463 3.10378 -0.00888 3.13437 3.14071 0.00078 0.00114 3.13665 -3.11777 0.01774 -3.14011 -0.00546 -0.00016 3.13449 -3.13928 0.00925 0.00836 -3.12629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000753 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.932646e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7592 1.4154 0.9725 1.3574 1.4624 1.348 1.325 1.3226 1.3574 1.5743 1.5442 1.5424 1.5321 1.5307 1.5572 1.5477 1.0922 1.095 1.5139 1.3394 1.0945 1.0947 1.0918 1.0902 1.0937 1.0905 1.0924 1.091 1.0927 1.0939 1.4663 1.0868 1.4073 1.4065 1.0793 1.3894 1.0847 1.3912 1.0799 1.079 1.3916 1.0825 1.3911 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.4064 121.269 109.0425 129.6868 102.9827 102.8286 101.8745 107.9707 115.9023 109.9391 112.3987 108.5053 113.6504 110.7812 108.962 102.0008 115.6013 105.2841 105.7556 111.6218 110.0077 112.4817 110.4696 106.5537 108.6671 121.3556 129.8109 105.3351 111.7444 111.271 109.8864 112.3588 106.3435 115.2987 108.2504 106.7877 106.689 111.2096 108.4116 109.5782 110.6258 112.1502 108.7906 108.3297 107.2684 112.6379 111.3413 109.6248 108.2395 107.1805 107.6077 129.8505 115.3093 114.7306 117.9747 124.7484 117.276 110.5953 122.9086 126.4952 121.9443 119.1084 118.9457 121.45 120.3905 118.1467 114.549 121.7915 123.6593 119.059 120.8113 120.1297 119.4992 120.5508 119.9491 119.6287 119.6075 120.7626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.1238 -157.7356 -42.3623 -179.9787 -0.4168 -47.9135 71.449 -172.0087 132.6247 -108.0128 8.5295 0.2973 179.9821 179.8107 -0.5045 0.4168 -179.7266 -0.0395 -179.7103 -0.2468 179.8997 158.931 39.6509 -73.9702 43.1742 -76.1059 170.2729 -78.7266 161.9933 48.3722 -36.0587 -158.6892 83.2446 78.2504 -44.3801 -162.4462 -160.7725 76.5971 -41.4691 173.0904 -66.9655 52.7486 62.7388 -177.3171 -57.603 -60.5505 59.3936 179.1077 -66.8208 54.9839 173.9384 49.7665 171.5712 -69.4743 171.5631 -66.6323 52.3223 -150.9465 24.8 -29.6595 146.087 91.408 -92.8455 61.1966 -59.0243 -177.0607 -68.2219 171.5573 53.5208 -179.9345 59.8446 -58.1918 18.257 -101.0251 140.2654 140.3377 21.0556 -97.654 -100.741 139.977 21.2674 7.6065 128.1173 -113.6956 -167.6639 -47.1531 71.034 -176.9272 -0.9802 -2.1757 173.7713 162.9993 -17.3557 -12.9667 166.6782 -179.2631 0.2778 1.0651 -179.394 179.5152 -1.8131 -0.8376 177.8342 -0.5084 179.5865 179.95 0.0448 0.0652 179.7171 -178.6354 1.0165 -179.9151 -0.3129 -0.0093 179.5929 -179.8675 0.5303 0.4785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2026055345 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 -0.0501194590 0.000000 8.713221 0.000000 10.484955 2.969066 0.000000 11.026749 2.797611 1.357423 0.000000 12.661228 4.874112 2.195667 2.256639 0.000000 9.203036 2.503916 3.250304 3.730720 4.926854 0.000000 8.464136 1.415432 2.551485 3.026798 4.634169 1.574283 0.000000 8.691727 3.697566 4.001845 4.849146 5.685653 1.544192 2.421433 0.000000 7.004553 2.425705 3.810366 4.439754 5.968808 2.413219 1.530732 2.434478 0.000000 7.171524 3.669419 4.495257 5.350231 6.483840 2.465319 2.473580 1.547696 1.513930 0.000000 9.064093 2.420926 1.462428 2.458064 3.623980 2.649906 1.557238 3.108467 2.454558 3.209987 0.000000 9.051361 2.812951 4.540229 4.687958 6.153773 1.542351 2.521011 2.527407 2.991439 3.105409 3.949806 0.000000 10.720599 3.284152 3.027863 3.364438 4.053263 1.532112 2.633063 2.556350 3.824821 3.834507 3.131444 2.495245 0.000000 6.033436 2.786325 4.607489 5.053774 6.799710 3.623638 2.504141 3.744266 1.339374 2.585038 3.270352 3.888244 5.018621 0.000000 4.569213 4.210921 5.995353 6.496247 8.189337 4.861461 3.920868 4.680714 2.541823 3.248764 4.604417 4.957785 6.329773 1.466298 0.000000 11.552093 4.286128 1.348036 2.203145 1.322641 4.107506 3.737504 4.634861 4.918990 5.334423 2.544354 5.496941 3.506685 5.810118 7.142800 0.000000 4.018546 4.861083 6.928849 7.233686 9.096206 5.959885 4.927343 5.975633 3.735638 4.604107 5.632396 5.857677 7.401661 2.463053 1.407343 8.147274 0.000000 4.022935 5.270012 6.693833 7.399369 8.858008 5.351362 4.666841 4.754794 3.146042 3.209770 5.237997 5.531619 6.830875 2.545411 1.406473 7.698748 2.402707 0.000000 12.309960 4.082436 2.099118 1.324984 1.357354 4.670223 4.226690 5.729201 5.661987 6.424373 3.505063 5.665894 3.914767 6.348935 7.785922 2.095001 8.545888 8.634991 0.000000 2.729844 6.240902 8.257350 8.608793 10.429729 7.194499 6.248905 7.051536 4.957619 5.597009 6.923852 7.028311 8.673415 3.759056 2.445416 9.441585 1.389369 2.788005 9.916115 0.000000 2.729113 6.566453 8.059029 8.749019 10.220741 6.696173 6.043825 6.044629 4.525757 4.511116 6.603591 6.758480 8.189195 3.811715 2.440352 9.053924 2.778074 1.391176 9.993252 2.419141 0.000000 1.759188 6.969438 8.746424 9.277573 10.929695 7.500494 6.711071 7.069004 5.265295 5.546517 7.330991 7.411013 9.009977 4.274488 2.810030 9.837028 2.396927 2.403428 10.563159 1.391644 1.391110 0.000000 9.028918 4.535008 4.966099 5.744204 6.479090 2.195519 3.387384 1.092184 3.318928 2.209295 4.180001 2.672566 2.962068 4.549287 5.324528 5.500673 6.597990 5.248731 6.547714 7.577274 6.429055 7.492202 0.000000 9.278456 4.213148 3.698329 4.753228 5.176427 2.177261 2.844132 1.094953 3.029153 2.186222 2.961564 3.461560 2.672858 4.340770 5.293625 4.049491 6.634555 5.283446 5.468271 7.707228 6.571657 7.668598 1.753066 0.000000 6.637024 4.245736 5.501356 6.249442 7.492263 3.073868 3.263617 2.201893 2.148750 1.094480 4.227479 3.208570 4.500552 2.864589 3.150943 6.382003 4.423045 2.924196 7.358124 5.256667 4.067284 5.097865 2.399534 3.023285 0.000000 7.014212 4.453777 4.789678 5.822190 6.721373 3.342203 3.188420 2.196144 2.179742 1.094709 3.465906 4.170755 4.543971 3.029663 3.435329 5.473019 4.842656 3.065365 6.833304 5.704769 4.286969 5.465362 2.813295 2.358176 1.752305 0.000000 8.586422 2.622382 2.081084 2.819685 4.141096 3.543263 2.143281 3.945288 2.625837 3.658896 1.091840 4.663865 4.169646 2.993017 4.232007 3.149590 5.110728 4.978662 3.915061 6.384595 6.276716 6.876402 5.034045 3.861920 4.614612 3.789912 0.000000 9.070115 3.370138 2.061090 3.315653 3.914672 2.873970 2.200408 2.788149 2.679177 2.935490 1.090163 4.321007 3.331175 3.647670 4.801980 2.642682 5.984611 5.146778 4.143665 7.178212 6.489852 7.384404 3.836467 2.326895 4.026691 2.905417 1.769873 0.000000 9.644279 3.879510 5.288418 5.480932 6.698094 2.169262 3.478839 2.780331 3.873351 3.617081 4.791633 1.093750 2.727143 4.835000 5.783447 6.078696 6.720411 6.182578 6.317228 7.805919 7.346608 8.072308 2.488733 3.675496 3.566652 4.630579 5.601616 5.009161 0.000000 9.571207 2.564522 4.564557 4.389260 6.035139 2.180126 2.811895 3.482275 3.565459 4.018723 4.208021 1.090485 2.732042 4.265858 5.421204 5.579992 6.135865 6.200907 5.338052 7.361442 7.417608 7.919928 3.715671 4.311972 4.172378 5.076359 4.848012 4.797866 1.775900 0.000000 8.044424 2.959040 5.097521 5.297042 6.920053 2.200647 2.717590 2.776993 2.632432 2.796126 4.243547 1.092446 3.468519 3.279700 4.138891 6.161868 4.975752 4.703975 6.402420 6.071901 5.851022 6.439538 2.924466 3.831747 2.614682 3.887673 4.768501 4.599555 1.772359 1.757801 0.000000 11.073611 3.820473 2.610269 3.248458 3.376945 2.196467 2.977440 2.765698 4.142848 4.059774 2.921282 3.468166 1.091015 5.377745 6.683198 2.722204 7.829273 7.092521 3.587639 9.094121 8.464145 9.363756 3.279010 2.428861 4.885905 4.534548 4.003644 2.883986 3.698781 3.777342 4.346401 0.000000 11.169814 3.043242 2.928881 2.804693 3.726985 2.181713 2.870265 3.505730 4.269391 4.601856 3.353312 2.801293 1.092699 5.298526 6.690673 3.492170 7.619611 7.377912 3.286790 8.946533 8.741112 9.435696 3.962632 3.678545 5.253499 5.365682 4.279383 3.836521 3.167816 2.592584 3.799087 1.769340 0.000000 11.238688 4.186483 4.088012 4.382631 4.864588 2.160940 3.558435 2.873680 4.562322 4.307298 4.175951 2.658209 1.093866 5.782868 7.001451 4.411762 8.091045 7.395825 4.795777 9.308672 8.708294 9.572415 2.865320 3.049719 4.796156 5.040388 5.222451 4.253259 2.430177 2.966055 3.689121 1.758377 1.764558 0.000000 9.598546 0.972534 2.481649 1.953682 4.135250 2.895765 1.954117 4.204533 3.236831 4.402752 2.445086 3.367970 3.221510 3.649513 5.089014 3.753859 5.702630 6.146687 3.205545 7.090984 7.455080 7.853944 5.056037 4.547496 5.080198 5.118452 2.686369 3.485621 4.351170 2.953710 3.740409 3.646176 2.725548 4.186609 0.000000 6.522887 2.358282 4.453829 4.638876 6.583933 3.953384 2.620774 4.429978 2.054203 3.504383 3.314897 4.150831 5.196151 1.086835 2.159777 5.743502 2.605812 3.455854 5.957174 3.991996 4.594210 4.797236 5.284875 4.995864 3.846970 4.003818 2.859019 3.965010 5.194884 4.253303 3.645976 5.591693 5.252935 6.044085 3.131129 0.000000 11.561701 4.968548 2.136125 3.231783 2.147634 4.411375 4.157907 4.579569 5.115834 5.278572 2.876698 5.905852 3.884470 6.077332 7.303391 1.079301 8.410511 7.672229 3.152066 9.638002 8.995449 9.889352 5.402240 3.785711 6.350071 5.226616 3.489555 2.540414 6.401997 6.165385 6.527864 2.927103 4.136285 4.683561 4.586198 6.176373 0.000000 4.866510 4.505378 6.760429 6.868718 8.865728 6.016032 4.876636 6.300187 3.958513 5.079938 5.601075 5.846519 7.370834 2.645705 2.154592 8.038441 1.084660 3.388812 8.178336 2.136713 3.862699 3.376295 6.979374 6.975569 5.001299 5.450112 5.020300 6.135795 6.785813 5.930736 5.034388 7.848753 7.431927 8.109914 5.273008 2.330995 8.431620 0.000000 4.854831 5.289249 6.342936 7.198430 8.442721 4.920686 4.422439 4.067335 2.930332 2.551141 4.889035 5.283919 6.340723 2.802093 2.163579 7.223322 3.392539 1.079895 8.364644 3.867332 2.125777 3.370910 4.521943 4.485986 2.347644 2.167136 4.791228 4.598394 5.836877 6.084547 4.579351 6.505262 7.013055 6.854052 6.124422 3.843373 7.077994 4.297527 0.000000 13.083201 4.672355 3.138428 2.103846 2.151772 5.451214 5.051168 6.632011 6.515575 7.346855 4.488786 6.262657 4.620122 7.124078 8.567324 3.137581 9.224272 9.501063 1.078992 10.604223 10.847424 11.339003 7.399632 6.442645 8.231420 7.823243 4.827922 5.194700 6.887616 5.774024 7.025728 4.420577 3.814657 5.402880 3.723222 6.625510 4.165504 8.758012 9.293042 0.000000 2.866710 6.895254 9.028687 9.268255 11.172515 8.061579 7.070975 8.030248 5.874064 6.611167 7.755120 7.807160 9.517593 4.617635 3.426210 10.247028 2.154744 3.870503 10.575435 1.082513 3.398235 2.149623 8.558234 8.709587 6.265387 6.763019 7.155561 8.091964 8.602744 8.035540 6.843773 9.977143 9.708720 10.164940 7.707221 4.660150 10.504870 2.468875 4.949730 11.196304 0.000000 2.862515 7.414463 8.706479 9.499685 10.825882 7.264758 6.750250 6.415722 5.222318 4.928116 7.244291 7.377855 8.727985 4.695323 3.421057 9.607866 3.860655 2.153755 10.704798 3.397188 1.082648 2.147342 6.693380 6.867145 4.431829 4.544139 6.984523 6.986854 7.858781 8.131465 6.499131 8.943850 9.374843 9.177940 8.296245 5.558532 9.441519 4.945249 2.451044 11.603503 4.287672 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6927987 0.1002893 0.0959566 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= 6.25D-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 -1359.82061503051 -1359.82061503 1 1.354832354942e+03 -6.953405754285e+03 2.354600298237e+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 7.18D-02. 126 vectors produced by pass 3 Test12= 4.41D-14 1.00D-09 XBig12= 4.37D-03 4.50D-03. 126 vectors produced by pass 4 Test12= 4.41D-14 1.00D-09 XBig12= 1.10D-05 2.32D-04. 115 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 3.21D-07. 3 vectors produced by pass 7 Test12= 4.41D-14 1.00D-09 XBig12= 2.77D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 787 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.856 -9.901 186.823 1.005 -19.947 189.026 467.038 -15.347 287.613 5.605 -51.701 323.970 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102846.100S Sun Aug 15 11:08:47 2021 -3.60536472e-01 4.97160991e-01 -7.40507900e-01 3.66855557e+02 -9.90100828e+00 1.86822592e+02 1.00522115e+00 -1.99471254e+01 1.89025564e+02 -2.9046 0.0006 0.0015 0.0020 2.5995 4.9439 17.9254 33.2806 52.4357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF25/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 CONF25 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 1884.2026055345 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 -0.0501194590 0.000000 8.713221 0.000000 10.484955 2.969066 0.000000 11.026749 2.797611 1.357423 0.000000 12.661228 4.874112 2.195667 2.256639 0.000000 9.203036 2.503916 3.250304 3.730720 4.926854 0.000000 8.464136 1.415432 2.551485 3.026798 4.634169 1.574283 0.000000 8.691727 3.697566 4.001845 4.849146 5.685653 1.544192 2.421433 0.000000 7.004553 2.425705 3.810366 4.439754 5.968808 2.413219 1.530732 2.434478 0.000000 7.171524 3.669419 4.495257 5.350231 6.483840 2.465319 2.473580 1.547696 1.513930 0.000000 9.064093 2.420926 1.462428 2.458064 3.623980 2.649906 1.557238 3.108467 2.454558 3.209987 0.000000 9.051361 2.812951 4.540229 4.687958 6.153773 1.542351 2.521011 2.527407 2.991439 3.105409 3.949806 0.000000 10.720599 3.284152 3.027863 3.364438 4.053263 1.532112 2.633063 2.556350 3.824821 3.834507 3.131444 2.495245 0.000000 6.033436 2.786325 4.607489 5.053774 6.799710 3.623638 2.504141 3.744266 1.339374 2.585038 3.270352 3.888244 5.018621 0.000000 4.569213 4.210921 5.995353 6.496247 8.189337 4.861461 3.920868 4.680714 2.541823 3.248764 4.604417 4.957785 6.329773 1.466298 0.000000 11.552093 4.286128 1.348036 2.203145 1.322641 4.107506 3.737504 4.634861 4.918990 5.334423 2.544354 5.496941 3.506685 5.810118 7.142800 0.000000 4.018546 4.861083 6.928849 7.233686 9.096206 5.959885 4.927343 5.975633 3.735638 4.604107 5.632396 5.857677 7.401661 2.463053 1.407343 8.147274 0.000000 4.022935 5.270012 6.693833 7.399369 8.858008 5.351362 4.666841 4.754794 3.146042 3.209770 5.237997 5.531619 6.830875 2.545411 1.406473 7.698748 2.402707 0.000000 12.309960 4.082436 2.099118 1.324984 1.357354 4.670223 4.226690 5.729201 5.661987 6.424373 3.505063 5.665894 3.914767 6.348935 7.785922 2.095001 8.545888 8.634991 0.000000 2.729844 6.240902 8.257350 8.608793 10.429729 7.194499 6.248905 7.051536 4.957619 5.597009 6.923852 7.028311 8.673415 3.759056 2.445416 9.441585 1.389369 2.788005 9.916115 0.000000 2.729113 6.566453 8.059029 8.749019 10.220741 6.696173 6.043825 6.044629 4.525757 4.511116 6.603591 6.758480 8.189195 3.811715 2.440352 9.053924 2.778074 1.391176 9.993252 2.419141 0.000000 1.759188 6.969438 8.746424 9.277573 10.929695 7.500494 6.711071 7.069004 5.265295 5.546517 7.330991 7.411013 9.009977 4.274488 2.810030 9.837028 2.396927 2.403428 10.563159 1.391644 1.391110 0.000000 9.028918 4.535008 4.966099 5.744204 6.479090 2.195519 3.387384 1.092184 3.318928 2.209295 4.180001 2.672566 2.962068 4.549287 5.324528 5.500673 6.597990 5.248731 6.547714 7.577274 6.429055 7.492202 0.000000 9.278456 4.213148 3.698329 4.753228 5.176427 2.177261 2.844132 1.094953 3.029153 2.186222 2.961564 3.461560 2.672858 4.340770 5.293625 4.049491 6.634555 5.283446 5.468271 7.707228 6.571657 7.668598 1.753066 0.000000 6.637024 4.245736 5.501356 6.249442 7.492263 3.073868 3.263617 2.201893 2.148750 1.094480 4.227479 3.208570 4.500552 2.864589 3.150943 6.382003 4.423045 2.924196 7.358124 5.256667 4.067284 5.097865 2.399534 3.023285 0.000000 7.014212 4.453777 4.789678 5.822190 6.721373 3.342203 3.188420 2.196144 2.179742 1.094709 3.465906 4.170755 4.543971 3.029663 3.435329 5.473019 4.842656 3.065365 6.833304 5.704769 4.286969 5.465362 2.813295 2.358176 1.752305 0.000000 8.586422 2.622382 2.081084 2.819685 4.141096 3.543263 2.143281 3.945288 2.625837 3.658896 1.091840 4.663865 4.169646 2.993017 4.232007 3.149590 5.110728 4.978662 3.915061 6.384595 6.276716 6.876402 5.034045 3.861920 4.614612 3.789912 0.000000 9.070115 3.370138 2.061090 3.315653 3.914672 2.873970 2.200408 2.788149 2.679177 2.935490 1.090163 4.321007 3.331175 3.647670 4.801980 2.642682 5.984611 5.146778 4.143665 7.178212 6.489852 7.384404 3.836467 2.326895 4.026691 2.905417 1.769873 0.000000 9.644279 3.879510 5.288418 5.480932 6.698094 2.169262 3.478839 2.780331 3.873351 3.617081 4.791633 1.093750 2.727143 4.835000 5.783447 6.078696 6.720411 6.182578 6.317228 7.805919 7.346608 8.072308 2.488733 3.675496 3.566652 4.630579 5.601616 5.009161 0.000000 9.571207 2.564522 4.564557 4.389260 6.035139 2.180126 2.811895 3.482275 3.565459 4.018723 4.208021 1.090485 2.732042 4.265858 5.421204 5.579992 6.135865 6.200907 5.338052 7.361442 7.417608 7.919928 3.715671 4.311972 4.172378 5.076359 4.848012 4.797866 1.775900 0.000000 8.044424 2.959040 5.097521 5.297042 6.920053 2.200647 2.717590 2.776993 2.632432 2.796126 4.243547 1.092446 3.468519 3.279700 4.138891 6.161868 4.975752 4.703975 6.402420 6.071901 5.851022 6.439538 2.924466 3.831747 2.614682 3.887673 4.768501 4.599555 1.772359 1.757801 0.000000 11.073611 3.820473 2.610269 3.248458 3.376945 2.196467 2.977440 2.765698 4.142848 4.059774 2.921282 3.468166 1.091015 5.377745 6.683198 2.722204 7.829273 7.092521 3.587639 9.094121 8.464145 9.363756 3.279010 2.428861 4.885905 4.534548 4.003644 2.883986 3.698781 3.777342 4.346401 0.000000 11.169814 3.043242 2.928881 2.804693 3.726985 2.181713 2.870265 3.505730 4.269391 4.601856 3.353312 2.801293 1.092699 5.298526 6.690673 3.492170 7.619611 7.377912 3.286790 8.946533 8.741112 9.435696 3.962632 3.678545 5.253499 5.365682 4.279383 3.836521 3.167816 2.592584 3.799087 1.769340 0.000000 11.238688 4.186483 4.088012 4.382631 4.864588 2.160940 3.558435 2.873680 4.562322 4.307298 4.175951 2.658209 1.093866 5.782868 7.001451 4.411762 8.091045 7.395825 4.795777 9.308672 8.708294 9.572415 2.865320 3.049719 4.796156 5.040388 5.222451 4.253259 2.430177 2.966055 3.689121 1.758377 1.764558 0.000000 9.598546 0.972534 2.481649 1.953682 4.135250 2.895765 1.954117 4.204533 3.236831 4.402752 2.445086 3.367970 3.221510 3.649513 5.089014 3.753859 5.702630 6.146687 3.205545 7.090984 7.455080 7.853944 5.056037 4.547496 5.080198 5.118452 2.686369 3.485621 4.351170 2.953710 3.740409 3.646176 2.725548 4.186609 0.000000 6.522887 2.358282 4.453829 4.638876 6.583933 3.953384 2.620774 4.429978 2.054203 3.504383 3.314897 4.150831 5.196151 1.086835 2.159777 5.743502 2.605812 3.455854 5.957174 3.991996 4.594210 4.797236 5.284875 4.995864 3.846970 4.003818 2.859019 3.965010 5.194884 4.253303 3.645976 5.591693 5.252935 6.044085 3.131129 0.000000 11.561701 4.968548 2.136125 3.231783 2.147634 4.411375 4.157907 4.579569 5.115834 5.278572 2.876698 5.905852 3.884470 6.077332 7.303391 1.079301 8.410511 7.672229 3.152066 9.638002 8.995449 9.889352 5.402240 3.785711 6.350071 5.226616 3.489555 2.540414 6.401997 6.165385 6.527864 2.927103 4.136285 4.683561 4.586198 6.176373 0.000000 4.866510 4.505378 6.760429 6.868718 8.865728 6.016032 4.876636 6.300187 3.958513 5.079938 5.601075 5.846519 7.370834 2.645705 2.154592 8.038441 1.084660 3.388812 8.178336 2.136713 3.862699 3.376295 6.979374 6.975569 5.001299 5.450112 5.020300 6.135795 6.785813 5.930736 5.034388 7.848753 7.431927 8.109914 5.273008 2.330995 8.431620 0.000000 4.854831 5.289249 6.342936 7.198430 8.442721 4.920686 4.422439 4.067335 2.930332 2.551141 4.889035 5.283919 6.340723 2.802093 2.163579 7.223322 3.392539 1.079895 8.364644 3.867332 2.125777 3.370910 4.521943 4.485986 2.347644 2.167136 4.791228 4.598394 5.836877 6.084547 4.579351 6.505262 7.013055 6.854052 6.124422 3.843373 7.077994 4.297527 0.000000 13.083201 4.672355 3.138428 2.103846 2.151772 5.451214 5.051168 6.632011 6.515575 7.346855 4.488786 6.262657 4.620122 7.124078 8.567324 3.137581 9.224272 9.501063 1.078992 10.604223 10.847424 11.339003 7.399632 6.442645 8.231420 7.823243 4.827922 5.194700 6.887616 5.774024 7.025728 4.420577 3.814657 5.402880 3.723222 6.625510 4.165504 8.758012 9.293042 0.000000 2.866710 6.895254 9.028687 9.268255 11.172515 8.061579 7.070975 8.030248 5.874064 6.611167 7.755120 7.807160 9.517593 4.617635 3.426210 10.247028 2.154744 3.870503 10.575435 1.082513 3.398235 2.149623 8.558234 8.709587 6.265387 6.763019 7.155561 8.091964 8.602744 8.035540 6.843773 9.977143 9.708720 10.164940 7.707221 4.660150 10.504870 2.468875 4.949730 11.196304 0.000000 2.862515 7.414463 8.706479 9.499685 10.825882 7.264758 6.750250 6.415722 5.222318 4.928116 7.244291 7.377855 8.727985 4.695323 3.421057 9.607866 3.860655 2.153755 10.704798 3.397188 1.082648 2.147342 6.693380 6.867145 4.431829 4.544139 6.984523 6.986854 7.858781 8.131465 6.499131 8.943850 9.374843 9.177940 8.296245 5.558532 9.441519 4.945249 2.451044 11.603503 4.287672 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6927987 0.1002893 0.0959566 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= 6.25D-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 -1359.82061503034 -1359.82061503 1 1.354832353556e+03 -6.953405755522e+03 2.354600300860e+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. PT696.200S Sun Aug 15 11:09:31 2021 GINC-BELVIS19 PAULAPLA 15-Aug-2021 0 Wavefunction triticonazole_Z CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.820615 RMSD=5.085e-09 Dipole=-0.4316,0.2880337,-0.8101015 Quadrupole=-11.6351434,2.1665344,9.468609,-8.6907022,-0.0662443,-4.058755 PG=C01 [X(C17H20Cl1N3O1)] 0 6.5299280602 1.917678335 0.139720204 0 -1.6238695841 -0.8319075693 1.5092419259 0 -3.0929639842 -2.1595625366 -0.7030981263 0 -3.504772978 -2.6392419846 0.4981166199 0 -4.9844476554 -3.1969532563 -1.1118336713 0 -2.6230216739 0.9610159521 0.0751165679 0 -1.6471567232 -0.2667406816 0.211747977 0 -2.0590833854 1.6780246494 -1.1708376003 0 -0.2943731599 0.3622453009 -0.1310269817 0 -0.5227020524 1.5075871899 -1.0943768428 0 -1.8471146587 -1.4046772816 -0.8323343651 0 -2.4437755406 1.8523105593 1.3210338721 0 -4.109926873 0.6212216868 -0.0698677246 0 0.8354326296 -0.0504881065 0.458135015 0 2.2056357049 0.4527496539 0.3191151109 0 -3.989933912 -2.5085076493 -1.6469647933 0 3.1438089521 0.0941792418 1.30495142 0 2.6577859278 1.2661092389 -0.7354804562 0 -4.6438080398 -3.2474913326 0.2011096296 0 4.4600897341 0.5368616521 1.2627363702 0 3.9736907403 1.7136850995 -0.7941416057 0 4.866155904 1.3504258859 0.2092204787 0 -2.3618371506 2.7269138454 -1.2030434829 0 -2.4512277663 1.2120506756 -2.0807904348 0 -0.0325349674 2.4119134701 -0.7204567955 0 -0.0951629643 1.3117826768 -2.0829412992 0 -1.0128107095 -2.0973501919 -0.7048373436 0 -1.8189709431 -1.0154002832 -1.8502370089 0 -3.0177791982 2.7750647362 1.1972089962 0 -2.7954063913 1.3372709248 2.2155994556 0 -1.3978078072 2.1184219819 1.4900753429 0 -4.3353933631 0.1154620425 -1.0099132496 0 -4.4548712322 -0.0124962316 0.7507449485 0 -4.7008890008 1.5414597029 -0.0482302534 0 -2.3239517698 -1.5047667059 1.5637151476 0 0.7134523542 -0.8394510657 1.195609221 0 -3.8813427063 -2.2403638076 -2.6867717156 0 2.8295062244 -0.5405052432 2.126459927 0 1.989437587 1.542601511 -1.5373750669 0 -5.2384176716 -3.7402402734 0.954675938 0 5.1648709613 0.2550890842 2.0345663833 0 4.3073700053 2.3355428826 -1.6151641897 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/CONF25/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 CONF25 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 1884.2026055345 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 -0.0501194590 0.000000 8.713221 0.000000 10.484955 2.969066 0.000000 11.026749 2.797611 1.357423 0.000000 12.661228 4.874112 2.195667 2.256639 0.000000 9.203036 2.503916 3.250304 3.730720 4.926854 0.000000 8.464136 1.415432 2.551485 3.026798 4.634169 1.574283 0.000000 8.691727 3.697566 4.001845 4.849146 5.685653 1.544192 2.421433 0.000000 7.004553 2.425705 3.810366 4.439754 5.968808 2.413219 1.530732 2.434478 0.000000 7.171524 3.669419 4.495257 5.350231 6.483840 2.465319 2.473580 1.547696 1.513930 0.000000 9.064093 2.420926 1.462428 2.458064 3.623980 2.649906 1.557238 3.108467 2.454558 3.209987 0.000000 9.051361 2.812951 4.540229 4.687958 6.153773 1.542351 2.521011 2.527407 2.991439 3.105409 3.949806 0.000000 10.720599 3.284152 3.027863 3.364438 4.053263 1.532112 2.633063 2.556350 3.824821 3.834507 3.131444 2.495245 0.000000 6.033436 2.786325 4.607489 5.053774 6.799710 3.623638 2.504141 3.744266 1.339374 2.585038 3.270352 3.888244 5.018621 0.000000 4.569213 4.210921 5.995353 6.496247 8.189337 4.861461 3.920868 4.680714 2.541823 3.248764 4.604417 4.957785 6.329773 1.466298 0.000000 11.552093 4.286128 1.348036 2.203145 1.322641 4.107506 3.737504 4.634861 4.918990 5.334423 2.544354 5.496941 3.506685 5.810118 7.142800 0.000000 4.018546 4.861083 6.928849 7.233686 9.096206 5.959885 4.927343 5.975633 3.735638 4.604107 5.632396 5.857677 7.401661 2.463053 1.407343 8.147274 0.000000 4.022935 5.270012 6.693833 7.399369 8.858008 5.351362 4.666841 4.754794 3.146042 3.209770 5.237997 5.531619 6.830875 2.545411 1.406473 7.698748 2.402707 0.000000 12.309960 4.082436 2.099118 1.324984 1.357354 4.670223 4.226690 5.729201 5.661987 6.424373 3.505063 5.665894 3.914767 6.348935 7.785922 2.095001 8.545888 8.634991 0.000000 2.729844 6.240902 8.257350 8.608793 10.429729 7.194499 6.248905 7.051536 4.957619 5.597009 6.923852 7.028311 8.673415 3.759056 2.445416 9.441585 1.389369 2.788005 9.916115 0.000000 2.729113 6.566453 8.059029 8.749019 10.220741 6.696173 6.043825 6.044629 4.525757 4.511116 6.603591 6.758480 8.189195 3.811715 2.440352 9.053924 2.778074 1.391176 9.993252 2.419141 0.000000 1.759188 6.969438 8.746424 9.277573 10.929695 7.500494 6.711071 7.069004 5.265295 5.546517 7.330991 7.411013 9.009977 4.274488 2.810030 9.837028 2.396927 2.403428 10.563159 1.391644 1.391110 0.000000 9.028918 4.535008 4.966099 5.744204 6.479090 2.195519 3.387384 1.092184 3.318928 2.209295 4.180001 2.672566 2.962068 4.549287 5.324528 5.500673 6.597990 5.248731 6.547714 7.577274 6.429055 7.492202 0.000000 9.278456 4.213148 3.698329 4.753228 5.176427 2.177261 2.844132 1.094953 3.029153 2.186222 2.961564 3.461560 2.672858 4.340770 5.293625 4.049491 6.634555 5.283446 5.468271 7.707228 6.571657 7.668598 1.753066 0.000000 6.637024 4.245736 5.501356 6.249442 7.492263 3.073868 3.263617 2.201893 2.148750 1.094480 4.227479 3.208570 4.500552 2.864589 3.150943 6.382003 4.423045 2.924196 7.358124 5.256667 4.067284 5.097865 2.399534 3.023285 0.000000 7.014212 4.453777 4.789678 5.822190 6.721373 3.342203 3.188420 2.196144 2.179742 1.094709 3.465906 4.170755 4.543971 3.029663 3.435329 5.473019 4.842656 3.065365 6.833304 5.704769 4.286969 5.465362 2.813295 2.358176 1.752305 0.000000 8.586422 2.622382 2.081084 2.819685 4.141096 3.543263 2.143281 3.945288 2.625837 3.658896 1.091840 4.663865 4.169646 2.993017 4.232007 3.149590 5.110728 4.978662 3.915061 6.384595 6.276716 6.876402 5.034045 3.861920 4.614612 3.789912 0.000000 9.070115 3.370138 2.061090 3.315653 3.914672 2.873970 2.200408 2.788149 2.679177 2.935490 1.090163 4.321007 3.331175 3.647670 4.801980 2.642682 5.984611 5.146778 4.143665 7.178212 6.489852 7.384404 3.836467 2.326895 4.026691 2.905417 1.769873 0.000000 9.644279 3.879510 5.288418 5.480932 6.698094 2.169262 3.478839 2.780331 3.873351 3.617081 4.791633 1.093750 2.727143 4.835000 5.783447 6.078696 6.720411 6.182578 6.317228 7.805919 7.346608 8.072308 2.488733 3.675496 3.566652 4.630579 5.601616 5.009161 0.000000 9.571207 2.564522 4.564557 4.389260 6.035139 2.180126 2.811895 3.482275 3.565459 4.018723 4.208021 1.090485 2.732042 4.265858 5.421204 5.579992 6.135865 6.200907 5.338052 7.361442 7.417608 7.919928 3.715671 4.311972 4.172378 5.076359 4.848012 4.797866 1.775900 0.000000 8.044424 2.959040 5.097521 5.297042 6.920053 2.200647 2.717590 2.776993 2.632432 2.796126 4.243547 1.092446 3.468519 3.279700 4.138891 6.161868 4.975752 4.703975 6.402420 6.071901 5.851022 6.439538 2.924466 3.831747 2.614682 3.887673 4.768501 4.599555 1.772359 1.757801 0.000000 11.073611 3.820473 2.610269 3.248458 3.376945 2.196467 2.977440 2.765698 4.142848 4.059774 2.921282 3.468166 1.091015 5.377745 6.683198 2.722204 7.829273 7.092521 3.587639 9.094121 8.464145 9.363756 3.279010 2.428861 4.885905 4.534548 4.003644 2.883986 3.698781 3.777342 4.346401 0.000000 11.169814 3.043242 2.928881 2.804693 3.726985 2.181713 2.870265 3.505730 4.269391 4.601856 3.353312 2.801293 1.092699 5.298526 6.690673 3.492170 7.619611 7.377912 3.286790 8.946533 8.741112 9.435696 3.962632 3.678545 5.253499 5.365682 4.279383 3.836521 3.167816 2.592584 3.799087 1.769340 0.000000 11.238688 4.186483 4.088012 4.382631 4.864588 2.160940 3.558435 2.873680 4.562322 4.307298 4.175951 2.658209 1.093866 5.782868 7.001451 4.411762 8.091045 7.395825 4.795777 9.308672 8.708294 9.572415 2.865320 3.049719 4.796156 5.040388 5.222451 4.253259 2.430177 2.966055 3.689121 1.758377 1.764558 0.000000 9.598546 0.972534 2.481649 1.953682 4.135250 2.895765 1.954117 4.204533 3.236831 4.402752 2.445086 3.367970 3.221510 3.649513 5.089014 3.753859 5.702630 6.146687 3.205545 7.090984 7.455080 7.853944 5.056037 4.547496 5.080198 5.118452 2.686369 3.485621 4.351170 2.953710 3.740409 3.646176 2.725548 4.186609 0.000000 6.522887 2.358282 4.453829 4.638876 6.583933 3.953384 2.620774 4.429978 2.054203 3.504383 3.314897 4.150831 5.196151 1.086835 2.159777 5.743502 2.605812 3.455854 5.957174 3.991996 4.594210 4.797236 5.284875 4.995864 3.846970 4.003818 2.859019 3.965010 5.194884 4.253303 3.645976 5.591693 5.252935 6.044085 3.131129 0.000000 11.561701 4.968548 2.136125 3.231783 2.147634 4.411375 4.157907 4.579569 5.115834 5.278572 2.876698 5.905852 3.884470 6.077332 7.303391 1.079301 8.410511 7.672229 3.152066 9.638002 8.995449 9.889352 5.402240 3.785711 6.350071 5.226616 3.489555 2.540414 6.401997 6.165385 6.527864 2.927103 4.136285 4.683561 4.586198 6.176373 0.000000 4.866510 4.505378 6.760429 6.868718 8.865728 6.016032 4.876636 6.300187 3.958513 5.079938 5.601075 5.846519 7.370834 2.645705 2.154592 8.038441 1.084660 3.388812 8.178336 2.136713 3.862699 3.376295 6.979374 6.975569 5.001299 5.450112 5.020300 6.135795 6.785813 5.930736 5.034388 7.848753 7.431927 8.109914 5.273008 2.330995 8.431620 0.000000 4.854831 5.289249 6.342936 7.198430 8.442721 4.920686 4.422439 4.067335 2.930332 2.551141 4.889035 5.283919 6.340723 2.802093 2.163579 7.223322 3.392539 1.079895 8.364644 3.867332 2.125777 3.370910 4.521943 4.485986 2.347644 2.167136 4.791228 4.598394 5.836877 6.084547 4.579351 6.505262 7.013055 6.854052 6.124422 3.843373 7.077994 4.297527 0.000000 13.083201 4.672355 3.138428 2.103846 2.151772 5.451214 5.051168 6.632011 6.515575 7.346855 4.488786 6.262657 4.620122 7.124078 8.567324 3.137581 9.224272 9.501063 1.078992 10.604223 10.847424 11.339003 7.399632 6.442645 8.231420 7.823243 4.827922 5.194700 6.887616 5.774024 7.025728 4.420577 3.814657 5.402880 3.723222 6.625510 4.165504 8.758012 9.293042 0.000000 2.866710 6.895254 9.028687 9.268255 11.172515 8.061579 7.070975 8.030248 5.874064 6.611167 7.755120 7.807160 9.517593 4.617635 3.426210 10.247028 2.154744 3.870503 10.575435 1.082513 3.398235 2.149623 8.558234 8.709587 6.265387 6.763019 7.155561 8.091964 8.602744 8.035540 6.843773 9.977143 9.708720 10.164940 7.707221 4.660150 10.504870 2.468875 4.949730 11.196304 0.000000 2.862515 7.414463 8.706479 9.499685 10.825882 7.264758 6.750250 6.415722 5.222318 4.928116 7.244291 7.377855 8.727985 4.695323 3.421057 9.607866 3.860655 2.153755 10.704798 3.397188 1.082648 2.147342 6.693380 6.867145 4.431829 4.544139 6.984523 6.986854 7.858781 8.131465 6.499131 8.943850 9.374843 9.177940 8.296245 5.558532 9.441519 4.945249 2.451044 11.603503 4.287672 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6927987 0.1002893 0.0959566 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= 6.25D-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 -1359.82061503034 -1359.82061503 1 1.354832353556e+03 -6.953405755522e+03 2.354600300860e+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 0.6278 0.000 83 85 0.13300 84 85 0.62855 84 86 0.27014 -1359.65393656 2 Singlet-A 4.6390 267.26 0.1994 0.000 83 85 0.29983 84 85 -0.30005 84 86 0.55928 3 Singlet-A 4.9999 247.97 0.0131 0.000 84 87 0.69703 4 Singlet-A 5.2512 236.11 0.0008 0.000 84 88 0.66902 84 89 0.18156 5 Singlet-A 5.3729 230.76 0.0055 0.000 82 85 0.67964 6 Singlet-A 5.5514 223.34 0.0013 0.000 84 88 -0.16210 84 89 0.63221 84 91 0.17407 84 93 -0.10756 7 Singlet-A 5.6120 220.93 0.0759 0.000 80 86 -0.16894 82 86 0.18209 83 85 0.56069 84 86 -0.30058 8 Singlet-A 5.7663 215.01 0.0067 0.000 80 85 -0.34448 84 90 0.44377 84 91 0.26312 84 92 -0.27255 84 94 0.10235 9 Singlet-A 5.8394 212.32 0.0188 0.000 81 85 0.66574 82 85 -0.10861 10 Singlet-A 5.8745 211.06 0.0020 0.000 80 85 -0.33638 84 89 0.18550 84 91 -0.21673 84 92 0.22195 84 93 0.44815 84 94 0.12119 PT40548.400S Sun Aug 15 11:51:48 2021 GINC-BELVIS19 PAULAPLA 15-Aug-2021 0 Electronic spectrum triticonazole_Z CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.820615 RMSD=5.662e-09 PG=C01 [X(C17H20Cl1N3O1)] 0 6.5299280602 1.917678335 0.139720204 0 -1.6238695841 -0.8319075693 1.5092419259 0 -3.0929639842 -2.1595625366 -0.7030981263 0 -3.504772978 -2.6392419846 0.4981166199 0 -4.9844476554 -3.1969532563 -1.1118336713 0 -2.6230216739 0.9610159521 0.0751165679 0 -1.6471567232 -0.2667406816 0.211747977 0 -2.0590833854 1.6780246494 -1.1708376003 0 -0.2943731599 0.3622453009 -0.1310269817 0 -0.5227020524 1.5075871899 -1.0943768428 0 -1.8471146587 -1.4046772816 -0.8323343651 0 -2.4437755406 1.8523105593 1.3210338721 0 -4.109926873 0.6212216868 -0.0698677246 0 0.8354326296 -0.0504881065 0.458135015 0 2.2056357049 0.4527496539 0.3191151109 0 -3.989933912 -2.5085076493 -1.6469647933 0 3.1438089521 0.0941792418 1.30495142 0 2.6577859278 1.2661092389 -0.7354804562 0 -4.6438080398 -3.2474913326 0.2011096296 0 4.4600897341 0.5368616521 1.2627363702 0 3.9736907403 1.7136850995 -0.7941416057 0 4.866155904 1.3504258859 0.2092204787 0 -2.3618371506 2.7269138454 -1.2030434829 0 -2.4512277663 1.2120506756 -2.0807904348 0 -0.0325349674 2.4119134701 -0.7204567955 0 -0.0951629643 1.3117826768 -2.0829412992 0 -1.0128107095 -2.0973501919 -0.7048373436 0 -1.8189709431 -1.0154002832 -1.8502370089 0 -3.0177791982 2.7750647362 1.1972089962 0 -2.7954063913 1.3372709248 2.2155994556 0 -1.3978078072 2.1184219819 1.4900753429 0 -4.3353933631 0.1154620425 -1.0099132496 0 -4.4548712322 -0.0124962316 0.7507449485 0 -4.7008890008 1.5414597029 -0.0482302534 0 -2.3239517698 -1.5047667059 1.5637151476 0 0.7134523542 -0.8394510657 1.195609221 0 -3.8813427063 -2.2403638076 -2.6867717156 0 2.8295062244 -0.5405052432 2.126459927 0 1.989437587 1.542601511 -1.5373750669 0 -5.2384176716 -3.7402402734 0.954675938 0 5.1648709613 0.2550890842 2.0345663833 0 4.3073700053 2.3355428826 -1.6151641897 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/CONF25/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 CONF25 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 1884.2026055345 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 -0.0501194590 0.000000 8.713221 0.000000 10.484955 2.969066 0.000000 11.026749 2.797611 1.357423 0.000000 12.661228 4.874112 2.195667 2.256639 0.000000 9.203036 2.503916 3.250304 3.730720 4.926854 0.000000 8.464136 1.415432 2.551485 3.026798 4.634169 1.574283 0.000000 8.691727 3.697566 4.001845 4.849146 5.685653 1.544192 2.421433 0.000000 7.004553 2.425705 3.810366 4.439754 5.968808 2.413219 1.530732 2.434478 0.000000 7.171524 3.669419 4.495257 5.350231 6.483840 2.465319 2.473580 1.547696 1.513930 0.000000 9.064093 2.420926 1.462428 2.458064 3.623980 2.649906 1.557238 3.108467 2.454558 3.209987 0.000000 9.051361 2.812951 4.540229 4.687958 6.153773 1.542351 2.521011 2.527407 2.991439 3.105409 3.949806 0.000000 10.720599 3.284152 3.027863 3.364438 4.053263 1.532112 2.633063 2.556350 3.824821 3.834507 3.131444 2.495245 0.000000 6.033436 2.786325 4.607489 5.053774 6.799710 3.623638 2.504141 3.744266 1.339374 2.585038 3.270352 3.888244 5.018621 0.000000 4.569213 4.210921 5.995353 6.496247 8.189337 4.861461 3.920868 4.680714 2.541823 3.248764 4.604417 4.957785 6.329773 1.466298 0.000000 11.552093 4.286128 1.348036 2.203145 1.322641 4.107506 3.737504 4.634861 4.918990 5.334423 2.544354 5.496941 3.506685 5.810118 7.142800 0.000000 4.018546 4.861083 6.928849 7.233686 9.096206 5.959885 4.927343 5.975633 3.735638 4.604107 5.632396 5.857677 7.401661 2.463053 1.407343 8.147274 0.000000 4.022935 5.270012 6.693833 7.399369 8.858008 5.351362 4.666841 4.754794 3.146042 3.209770 5.237997 5.531619 6.830875 2.545411 1.406473 7.698748 2.402707 0.000000 12.309960 4.082436 2.099118 1.324984 1.357354 4.670223 4.226690 5.729201 5.661987 6.424373 3.505063 5.665894 3.914767 6.348935 7.785922 2.095001 8.545888 8.634991 0.000000 2.729844 6.240902 8.257350 8.608793 10.429729 7.194499 6.248905 7.051536 4.957619 5.597009 6.923852 7.028311 8.673415 3.759056 2.445416 9.441585 1.389369 2.788005 9.916115 0.000000 2.729113 6.566453 8.059029 8.749019 10.220741 6.696173 6.043825 6.044629 4.525757 4.511116 6.603591 6.758480 8.189195 3.811715 2.440352 9.053924 2.778074 1.391176 9.993252 2.419141 0.000000 1.759188 6.969438 8.746424 9.277573 10.929695 7.500494 6.711071 7.069004 5.265295 5.546517 7.330991 7.411013 9.009977 4.274488 2.810030 9.837028 2.396927 2.403428 10.563159 1.391644 1.391110 0.000000 9.028918 4.535008 4.966099 5.744204 6.479090 2.195519 3.387384 1.092184 3.318928 2.209295 4.180001 2.672566 2.962068 4.549287 5.324528 5.500673 6.597990 5.248731 6.547714 7.577274 6.429055 7.492202 0.000000 9.278456 4.213148 3.698329 4.753228 5.176427 2.177261 2.844132 1.094953 3.029153 2.186222 2.961564 3.461560 2.672858 4.340770 5.293625 4.049491 6.634555 5.283446 5.468271 7.707228 6.571657 7.668598 1.753066 0.000000 6.637024 4.245736 5.501356 6.249442 7.492263 3.073868 3.263617 2.201893 2.148750 1.094480 4.227479 3.208570 4.500552 2.864589 3.150943 6.382003 4.423045 2.924196 7.358124 5.256667 4.067284 5.097865 2.399534 3.023285 0.000000 7.014212 4.453777 4.789678 5.822190 6.721373 3.342203 3.188420 2.196144 2.179742 1.094709 3.465906 4.170755 4.543971 3.029663 3.435329 5.473019 4.842656 3.065365 6.833304 5.704769 4.286969 5.465362 2.813295 2.358176 1.752305 0.000000 8.586422 2.622382 2.081084 2.819685 4.141096 3.543263 2.143281 3.945288 2.625837 3.658896 1.091840 4.663865 4.169646 2.993017 4.232007 3.149590 5.110728 4.978662 3.915061 6.384595 6.276716 6.876402 5.034045 3.861920 4.614612 3.789912 0.000000 9.070115 3.370138 2.061090 3.315653 3.914672 2.873970 2.200408 2.788149 2.679177 2.935490 1.090163 4.321007 3.331175 3.647670 4.801980 2.642682 5.984611 5.146778 4.143665 7.178212 6.489852 7.384404 3.836467 2.326895 4.026691 2.905417 1.769873 0.000000 9.644279 3.879510 5.288418 5.480932 6.698094 2.169262 3.478839 2.780331 3.873351 3.617081 4.791633 1.093750 2.727143 4.835000 5.783447 6.078696 6.720411 6.182578 6.317228 7.805919 7.346608 8.072308 2.488733 3.675496 3.566652 4.630579 5.601616 5.009161 0.000000 9.571207 2.564522 4.564557 4.389260 6.035139 2.180126 2.811895 3.482275 3.565459 4.018723 4.208021 1.090485 2.732042 4.265858 5.421204 5.579992 6.135865 6.200907 5.338052 7.361442 7.417608 7.919928 3.715671 4.311972 4.172378 5.076359 4.848012 4.797866 1.775900 0.000000 8.044424 2.959040 5.097521 5.297042 6.920053 2.200647 2.717590 2.776993 2.632432 2.796126 4.243547 1.092446 3.468519 3.279700 4.138891 6.161868 4.975752 4.703975 6.402420 6.071901 5.851022 6.439538 2.924466 3.831747 2.614682 3.887673 4.768501 4.599555 1.772359 1.757801 0.000000 11.073611 3.820473 2.610269 3.248458 3.376945 2.196467 2.977440 2.765698 4.142848 4.059774 2.921282 3.468166 1.091015 5.377745 6.683198 2.722204 7.829273 7.092521 3.587639 9.094121 8.464145 9.363756 3.279010 2.428861 4.885905 4.534548 4.003644 2.883986 3.698781 3.777342 4.346401 0.000000 11.169814 3.043242 2.928881 2.804693 3.726985 2.181713 2.870265 3.505730 4.269391 4.601856 3.353312 2.801293 1.092699 5.298526 6.690673 3.492170 7.619611 7.377912 3.286790 8.946533 8.741112 9.435696 3.962632 3.678545 5.253499 5.365682 4.279383 3.836521 3.167816 2.592584 3.799087 1.769340 0.000000 11.238688 4.186483 4.088012 4.382631 4.864588 2.160940 3.558435 2.873680 4.562322 4.307298 4.175951 2.658209 1.093866 5.782868 7.001451 4.411762 8.091045 7.395825 4.795777 9.308672 8.708294 9.572415 2.865320 3.049719 4.796156 5.040388 5.222451 4.253259 2.430177 2.966055 3.689121 1.758377 1.764558 0.000000 9.598546 0.972534 2.481649 1.953682 4.135250 2.895765 1.954117 4.204533 3.236831 4.402752 2.445086 3.367970 3.221510 3.649513 5.089014 3.753859 5.702630 6.146687 3.205545 7.090984 7.455080 7.853944 5.056037 4.547496 5.080198 5.118452 2.686369 3.485621 4.351170 2.953710 3.740409 3.646176 2.725548 4.186609 0.000000 6.522887 2.358282 4.453829 4.638876 6.583933 3.953384 2.620774 4.429978 2.054203 3.504383 3.314897 4.150831 5.196151 1.086835 2.159777 5.743502 2.605812 3.455854 5.957174 3.991996 4.594210 4.797236 5.284875 4.995864 3.846970 4.003818 2.859019 3.965010 5.194884 4.253303 3.645976 5.591693 5.252935 6.044085 3.131129 0.000000 11.561701 4.968548 2.136125 3.231783 2.147634 4.411375 4.157907 4.579569 5.115834 5.278572 2.876698 5.905852 3.884470 6.077332 7.303391 1.079301 8.410511 7.672229 3.152066 9.638002 8.995449 9.889352 5.402240 3.785711 6.350071 5.226616 3.489555 2.540414 6.401997 6.165385 6.527864 2.927103 4.136285 4.683561 4.586198 6.176373 0.000000 4.866510 4.505378 6.760429 6.868718 8.865728 6.016032 4.876636 6.300187 3.958513 5.079938 5.601075 5.846519 7.370834 2.645705 2.154592 8.038441 1.084660 3.388812 8.178336 2.136713 3.862699 3.376295 6.979374 6.975569 5.001299 5.450112 5.020300 6.135795 6.785813 5.930736 5.034388 7.848753 7.431927 8.109914 5.273008 2.330995 8.431620 0.000000 4.854831 5.289249 6.342936 7.198430 8.442721 4.920686 4.422439 4.067335 2.930332 2.551141 4.889035 5.283919 6.340723 2.802093 2.163579 7.223322 3.392539 1.079895 8.364644 3.867332 2.125777 3.370910 4.521943 4.485986 2.347644 2.167136 4.791228 4.598394 5.836877 6.084547 4.579351 6.505262 7.013055 6.854052 6.124422 3.843373 7.077994 4.297527 0.000000 13.083201 4.672355 3.138428 2.103846 2.151772 5.451214 5.051168 6.632011 6.515575 7.346855 4.488786 6.262657 4.620122 7.124078 8.567324 3.137581 9.224272 9.501063 1.078992 10.604223 10.847424 11.339003 7.399632 6.442645 8.231420 7.823243 4.827922 5.194700 6.887616 5.774024 7.025728 4.420577 3.814657 5.402880 3.723222 6.625510 4.165504 8.758012 9.293042 0.000000 2.866710 6.895254 9.028687 9.268255 11.172515 8.061579 7.070975 8.030248 5.874064 6.611167 7.755120 7.807160 9.517593 4.617635 3.426210 10.247028 2.154744 3.870503 10.575435 1.082513 3.398235 2.149623 8.558234 8.709587 6.265387 6.763019 7.155561 8.091964 8.602744 8.035540 6.843773 9.977143 9.708720 10.164940 7.707221 4.660150 10.504870 2.468875 4.949730 11.196304 0.000000 2.862515 7.414463 8.706479 9.499685 10.825882 7.264758 6.750250 6.415722 5.222318 4.928116 7.244291 7.377855 8.727985 4.695323 3.421057 9.607866 3.860655 2.153755 10.704798 3.397188 1.082648 2.147342 6.693380 6.867145 4.431829 4.544139 6.984523 6.986854 7.858781 8.131465 6.499131 8.943850 9.374843 9.177940 8.296245 5.558532 9.441519 4.945249 2.451044 11.603503 4.287672 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6927987 0.1002893 0.0959566 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= 9.51D-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 -1359.82612293937 -1359.88534312841 -0.059220189039 -1359.88519442150 0.000148706907 -1359.88566109967 -0.000466678174 -1359.88569481496 -0.000033715281 -1359.88570151406 -0.000006699102 -1359.88570224763 -0.000000733569 -1359.88570229196 -0.000000044335 -1359.88570230364 -0.000000011680 -1359.88570230411 -0.000000000466 -1359.88570230439 -0.000000000279 -1359.88570230436 0.000000000029 -1359.88570230 12 1.354534431901e+03 -6.953490886100e+03 2.354918265819e+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. PT38413.800S Sun Aug 15 12:31:52 2021 GINC-BELVIS19 PAULAPLA 15-Aug-2021 0 Single Point triticonazole_Z CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8857023 RMSD=5.555e-09 Dipole=-0.4378828,0.2727585,-0.7814183 Quadrupole=-11.5960621,2.2143329,9.3817292,-8.5214903,-0.0837485,-3.9047009 PG=C01 [X(C17H20Cl1N3O1)] 0 6.5299280602 1.917678335 0.139720204 0 -1.6238695841 -0.8319075693 1.5092419259 0 -3.0929639842 -2.1595625366 -0.7030981263 0 -3.504772978 -2.6392419846 0.4981166199 0 -4.9844476554 -3.1969532563 -1.1118336713 0 -2.6230216739 0.9610159521 0.0751165679 0 -1.6471567232 -0.2667406816 0.211747977 0 -2.0590833854 1.6780246494 -1.1708376003 0 -0.2943731599 0.3622453009 -0.1310269817 0 -0.5227020524 1.5075871899 -1.0943768428 0 -1.8471146587 -1.4046772816 -0.8323343651 0 -2.4437755406 1.8523105593 1.3210338721 0 -4.109926873 0.6212216868 -0.0698677246 0 0.8354326296 -0.0504881065 0.458135015 0 2.2056357049 0.4527496539 0.3191151109 0 -3.989933912 -2.5085076493 -1.6469647933 0 3.1438089521 0.0941792418 1.30495142 0 2.6577859278 1.2661092389 -0.7354804562 0 -4.6438080398 -3.2474913326 0.2011096296 0 4.4600897341 0.5368616521 1.2627363702 0 3.9736907403 1.7136850995 -0.7941416057 0 4.866155904 1.3504258859 0.2092204787 0 -2.3618371506 2.7269138454 -1.2030434829 0 -2.4512277663 1.2120506756 -2.0807904348 0 -0.0325349674 2.4119134701 -0.7204567955 0 -0.0951629643 1.3117826768 -2.0829412992 0 -1.0128107095 -2.0973501919 -0.7048373436 0 -1.8189709431 -1.0154002832 -1.8502370089 0 -3.0177791982 2.7750647362 1.1972089962 0 -2.7954063913 1.3372709248 2.2155994556 0 -1.3978078072 2.1184219819 1.4900753429 0 -4.3353933631 0.1154620425 -1.0099132496 0 -4.4548712322 -0.0124962316 0.7507449485 0 -4.7008890008 1.5414597029 -0.0482302534 0 -2.3239517698 -1.5047667059 1.5637151476 0 0.7134523542 -0.8394510657 1.195609221 0 -3.8813427063 -2.2403638076 -2.6867717156 0 2.8295062244 -0.5405052432 2.126459927 0 1.989437587 1.542601511 -1.5373750669 0 -5.2384176716 -3.7402402734 0.954675938 0 5.1648709613 0.2550890842 2.0345663833 0 4.3073700053 2.3355428826 -1.6151641897