Gaussian 16 GINC-CIBELES02 PAULAPLA Optimization fenbuconazole CONF1 water EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512737/Gau-17678.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512737/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF1/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fenbuconazole CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 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 34.9688527 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 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 -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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7343 1.3375 1.4358 1.3348 1.3073 1.3093 1.3469 1.1516 1.5481 1.5592 1.5262 1.4645 1.5325 1.0918 1.0892 1.0889 1.0889 1.3914 1.3919 1.5016 1.0925 1.0919 1.3917 1.3906 1.3875 1.0832 1.3857 1.0817 1.3858 1.0837 1.3858 1.0835 1.3861 1.0822 1.387 1.0819 1.0785 1.082 1.3853 1.0817 1.3846 1.0813 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 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 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 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.5925 109.646 127.5789 102.2838 102.0148 110.6476 115.3094 106.5931 109.2151 104.506 109.9977 116.5545 107.211 109.0477 107.8828 109.7605 105.8241 113.0822 107.4327 108.8341 109.446 110.0599 107.8223 120.9979 120.3548 118.5732 113.9697 110.0649 106.5083 110.2775 109.6428 106.0098 120.3074 121.2149 118.3541 120.7926 120.6215 118.5794 120.6332 120.9721 118.3761 121.2745 119.7814 118.9304 121.2661 119.8855 118.8318 120.1866 119.5038 120.3078 120.3954 119.3911 120.2111 110.5611 122.8508 126.5772 119.3668 120.3278 120.3052 118.9464 120.3515 120.6972 118.9947 120.3032 120.697 115.4874 121.4375 123.0716 119.4803 119.4162 121.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 16 16 -1 -2 181.5856 estimate D2E/DX2|estimate D2E/DX2 181.8499 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 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 176.0127 0.5833 -80.9004 158.2269 41.7361 93.6658 -27.2069 -143.6977 -0.8902 -179.7654 -176.0305 5.0943 -0.1111 179.2207 0.7528 179.5761 -0.3979 -179.7176 166.9262 45.9831 -68.1559 -68.5151 170.5417 56.4028 53.8726 -67.0705 178.7905 71.0974 -169.1788 -50.8543 -56.8646 62.8592 -178.8163 -174.5268 -54.8031 63.5215 144.7444 -38.4305 -89.9532 86.8719 24.1962 -158.9786 66.8144 -57.6695 -172.1572 -172.5993 62.9167 -51.5709 -57.7414 177.7747 63.287 179.0619 -1.879 2.1814 -178.7595 -179.46 2.1398 -2.5588 179.041 77.8099 -98.0826 -157.8201 26.2874 -41.4567 142.6508 -173.8285 4.8099 2.18 -179.1817 173.4754 -5.0245 -2.4951 179.005 -0.3225 179.1956 -179.4005 0.1177 1.0853 -178.3552 179.5263 0.0858 -0.1164 179.0761 -178.7661 0.4264 0.7377 -178.4464 179.253 0.0689 -1.192 178.9755 179.2937 -0.5388 0.8147 -179.3528 -179.7495 0.0831 177.9968 -1.7195 -1.1928 179.0909 -178.3015 1.4151 0.8793 -179.4041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2186.7393072925 41 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= 638 RedAO= T EigKep= 1.11D-06 NBF= 638 NBsUse= 634 1.00D-06 EigRej= 9.22D-07 NBFU= 634 Berny optimization. local minimum Step number 19 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.00402 0.00624 0.00879 0.01130 0.01288 0.01633 0.01649 0.01811 0.02169 0.02213 0.02237 0.02243 0.02252 0.02258 0.02261 0.02266 0.02270 0.02277 0.02278 0.02284 0.02285 0.02305 0.02355 0.02574 0.02610 0.02644 0.02773 0.03835 0.04089 0.04397 0.04681 0.04869 0.05317 0.05478 0.06147 0.06870 0.07297 0.08669 0.08807 0.09139 0.09588 0.09780 0.12779 0.13190 0.13722 0.15437 0.15917 0.15993 0.15995 0.15998 0.16000 0.16001 0.16003 0.16008 0.16050 0.16141 0.19143 0.20452 0.21616 0.21986 0.22026 0.22168 0.22842 0.23126 0.23382 0.23712 0.24463 0.24913 0.25024 0.25267 0.25877 0.26880 0.27737 0.28324 0.29228 0.29896 0.32250 0.32869 0.34548 0.34602 0.34740 0.34954 0.34999 0.35272 0.35549 0.35586 0.35732 0.35741 0.35749 0.35768 0.35785 0.35836 0.36146 0.36169 0.36194 0.37158 0.40117 0.43114 0.43143 0.43361 0.43428 0.44802 0.46090 0.47360 0.47470 0.47667 0.47862 0.47970 0.48129 0.48536 0.49375 0.50621 0.55103 0.60941 0.62615 1.33338 -6.31645429e-10 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34574 2.57740 2.74029 2.54293 2.49544 2.50461 2.57630 2.18247 2.95060 2.97848 2.90541 2.77712 2.91555 2.06504 2.05881 2.05818 2.05864 2.64109 2.64378 2.85425 2.06605 2.06684 2.64354 2.64080 2.63514 2.04805 2.63112 2.04404 2.63176 2.05024 2.63319 2.04887 2.63329 2.04872 2.63500 2.04835 2.03736 2.04862 2.62832 2.04613 2.62631 2.04570 2.03876 2.13903 1.90977 2.23020 1.79033 1.79141 1.92360 2.00851 1.86564 1.91030 1.81950 1.92650 2.03827 1.86279 1.88983 1.88644 1.91782 1.86027 1.98152 1.86881 1.89245 1.90211 1.91360 1.90374 2.11715 2.09353 2.07148 2.00002 1.91620 1.85748 1.91697 1.90474 1.86268 2.10014 2.11467 2.06688 2.10695 2.09921 2.07690 2.10527 2.10252 2.07521 2.11709 2.08755 2.07825 2.11679 2.08705 2.07878 2.09800 2.08639 2.09876 2.10044 2.08423 2.09847 1.92754 2.14102 2.21459 2.08383 2.10020 2.09915 2.07100 2.10775 2.10436 2.07169 2.10632 2.10505 2.00561 2.12437 2.15314 2.08114 2.07970 2.12233 3.16568 3.17788 3.06064 0.01023 -1.41748 2.76562 0.71374 1.61525 -0.48484 -2.53672 -0.01542 3.13583 -3.05976 0.09149 -0.00204 3.12822 0.01311 -3.13864 -0.00681 -3.13687 2.94152 0.82991 -1.16684 -1.17149 3.00009 1.00334 0.97447 -1.13714 -3.13389 1.22533 -2.97670 -0.89411 -1.00036 1.08079 -3.11980 -3.06130 -0.98015 1.10244 2.47108 -0.71996 -1.63496 1.45719 0.35796 -2.83308 1.22204 -0.94466 -2.95431 -2.96206 1.15443 -0.85522 -0.93853 -3.10523 1.16830 3.11947 -0.03975 0.02671 -3.13251 -3.12293 0.03949 -0.02950 3.13293 1.31381 -1.76812 -2.80308 0.39817 -0.76672 2.43453 -3.05460 0.06081 0.02894 -3.13883 3.05133 -0.05369 -0.03172 -3.13673 -0.00596 3.12708 -3.13015 0.00290 0.01158 -3.12093 3.13266 0.00015 -0.00262 3.12590 -3.11816 0.01036 0.00807 -3.11722 3.11325 -0.01203 -0.01241 3.12773 3.13779 -0.00526 0.00962 -3.13051 -3.14113 0.00192 3.11490 -0.02220 -0.01365 3.13244 -3.11757 0.01953 0.00773 -3.13835 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00002 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00006 -0.00002 -0.00006 -0.00002 -0.00005 -0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 3.34574 2.57740 2.74029 2.54293 2.49544 2.50462 2.57630 2.18247 2.95060 2.97847 2.90541 2.77712 2.91555 2.06504 2.05881 2.05818 2.05864 2.64109 2.64378 2.85425 2.06605 2.06684 2.64354 2.64080 2.63514 2.04805 2.63112 2.04404 2.63176 2.05024 2.63320 2.04887 2.63329 2.04873 2.63501 2.04836 2.03736 2.04862 2.62832 2.04613 2.62631 2.04570 2.03876 2.13903 1.90977 2.23020 1.79033 1.79142 1.92359 2.00851 1.86565 1.91029 1.81952 1.92651 2.03826 1.86279 1.88983 1.88645 1.91782 1.86027 1.98149 1.86882 1.89245 1.90211 1.91360 1.90375 2.11715 2.09352 2.07148 2.00001 1.91620 1.85748 1.91697 1.90474 1.86268 2.10015 2.11467 2.06688 2.10695 2.09921 2.07690 2.10526 2.10252 2.07522 2.11709 2.08755 2.07826 2.11679 2.08705 2.07878 2.09800 2.08639 2.09877 2.10044 2.08423 2.09847 1.92754 2.14102 2.21459 2.08383 2.10020 2.09915 2.07100 2.10776 2.10436 2.07170 2.10632 2.10505 2.00560 2.12438 2.15314 2.08114 2.07970 2.12233 3.16565 3.17785 3.06067 0.01027 -1.41751 2.76560 0.71371 1.61520 -0.48487 -2.53676 -0.01546 3.13581 -3.05979 0.09149 -0.00206 3.12821 0.01314 -3.13865 -0.00681 -3.13688 2.94154 0.82992 -1.16683 -1.17149 3.00007 1.00332 0.97448 -1.13715 -3.13390 1.22531 -2.97673 -0.89413 -1.00036 1.08078 -3.11980 -3.06131 -0.98017 1.10243 2.47096 -0.72007 -1.63510 1.45706 0.35783 -2.83320 1.22201 -0.94469 -2.95434 -2.96208 1.15441 -0.85525 -0.93855 -3.10525 1.16828 3.11950 -0.03974 0.02673 -3.13251 -3.12297 0.03949 -0.02952 3.13293 1.31376 -1.76814 -2.80314 0.39815 -0.76677 2.43451 -3.05456 0.06083 0.02895 -3.13884 3.05128 -0.05371 -0.03172 -3.13672 -0.00597 3.12708 -3.13014 0.00291 0.01159 -3.12091 3.13264 0.00015 -0.00262 3.12589 -3.11815 0.01036 0.00808 -3.11721 3.11324 -0.01204 -0.01242 3.12772 3.13778 -0.00526 0.00963 -3.13051 -3.14113 0.00192 3.11490 -0.02220 -0.01364 3.13245 -3.11757 0.01953 0.00772 -3.13836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000508 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.044381e-10 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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7705 1.3639 1.4501 1.3457 1.3205 1.3254 1.3633 1.1549 1.5614 1.5761 1.5375 1.4696 1.5428 1.0928 1.0895 1.0891 1.0894 1.3976 1.399 1.5104 1.0933 1.0937 1.3989 1.3974 1.3945 1.0838 1.3923 1.0817 1.3927 1.0849 1.3934 1.0842 1.3935 1.0841 1.3944 1.0839 1.0781 1.0841 1.3908 1.0828 1.3898 1.0825 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 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 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 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.5573 109.4219 127.781 102.5782 102.6404 110.2141 115.0792 106.8934 109.4522 104.2499 110.3804 116.784 106.7299 108.2792 108.0849 109.8831 106.5856 113.5325 107.0751 108.4291 108.9832 109.641 109.0763 121.3037 119.9503 118.6869 114.5928 109.79 106.4255 109.8342 109.1336 106.7235 120.3294 121.1615 118.4234 120.7193 120.2757 118.9974 120.6228 120.4656 118.901 121.3003 119.6078 119.0751 121.2829 119.5791 119.1054 120.2064 119.5415 120.2503 120.3466 119.4177 120.2337 110.4396 122.6712 126.8865 119.3949 120.3326 120.2724 118.6593 120.7654 120.571 118.6994 120.6833 120.6107 114.9129 121.7177 123.366 119.2406 119.1582 121.6007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 16 -1 181.3801 -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 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 175.3618 0.5862 -81.2155 158.4582 40.8946 92.5468 -27.7795 -145.3431 -0.8835 179.6697 -175.3111 5.2422 -0.117 179.2341 0.7512 -179.8311 -0.3903 -179.7293 168.5365 47.5501 -66.8553 -67.1213 171.8924 57.487 55.833 -65.1533 -179.5587 70.2064 -170.5524 -51.2285 -57.3164 61.9247 -178.7514 -175.3997 -56.1586 63.1654 141.5824 -41.2507 -93.6762 83.4908 20.5095 -162.3236 70.0178 -54.125 -169.2695 -169.7135 66.1438 -49.0008 -53.774 -177.9168 66.9387 178.7324 -2.2777 1.5306 -179.4796 -178.931 2.2629 -1.6902 179.5036 75.2761 -101.3057 -160.6047 22.8135 -43.9298 139.4884 -175.0158 3.484 1.6584 -179.8419 174.8281 -3.0761 -1.8172 -179.7213 -0.3417 179.1687 -179.3443 0.1662 0.6635 -178.816 179.4881 0.0087 -0.15 179.101 -178.6576 0.5934 0.4624 -178.6034 178.3763 -0.6895 -0.711 179.2055 179.7821 -0.3015 0.5514 -179.3651 -179.9734 0.1101 178.4706 -1.272 -0.782 179.4755 -178.6237 1.1191 0.4428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0570614809 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.047797 0.000000 8.345470 1.337541 0.000000 8.322494 2.173363 2.244664 0.000000 7.951528 4.737301 5.565898 6.773435 0.000000 6.752296 2.499604 3.236591 4.393364 2.615546 0.000000 6.678145 3.117971 3.215722 4.866743 3.388809 1.548099 0.000000 8.033814 1.435794 2.432990 3.565250 3.351428 1.559212 2.555400 0.000000 5.639903 2.937368 3.808679 4.218653 3.469277 1.526209 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4.244076 4.229057 4.804803 4.309715 5.804098 3.811670 4.368292 4.521419 2.413079 4.770642 3.952156 4.838297 2.764107 1.385702 3.874250 3.854151 2.393920 0.000000 8.027057 1.334804 2.184312 1.309289 5.608655 3.399492 4.202659 2.486117 3.260924 5.578898 5.830284 4.584743 3.991103 3.178559 6.052999 6.253602 4.580400 3.896382 0.000000 4.352103 4.984393 5.806959 5.171837 5.813095 4.322850 5.181770 5.041707 2.796786 5.483670 4.623645 5.024484 2.404282 2.406019 4.798661 4.106469 1.386128 1.387022 4.552474 0.000000 2.700301 6.308553 6.318625 6.847842 6.596920 5.039733 4.483712 6.324573 4.379386 3.790471 2.420726 5.806326 5.085869 3.623448 1.385801 2.772273 5.131025 3.677251 6.619856 4.482586 0.000000 2.698877 6.497393 6.957843 7.430151 5.361003 4.615375 4.620281 6.081489 3.779339 3.796899 2.419672 4.856453 3.861907 3.689851 2.771655 1.385811 3.831980 3.649461 6.799890 3.717672 2.412055 0.000000 8.476681 2.059632 1.307302 1.346886 6.672375 4.229778 4.296913 3.447564 4.415181 5.672576 6.046643 5.584658 5.521203 3.950178 5.940841 6.860310 6.149401 4.791044 2.064586 5.845664 6.626259 7.464497 0.000000 1.734315 6.745396 7.010337 7.347483 6.446055 5.235213 5.023674 6.605169 4.332379 4.276367 2.778879 5.782472 4.657330 3.779791 2.387006 2.387031 4.469399 3.536120 6.949800 3.912398 1.385304 1.384633 7.336480 0.000000 7.736028 3.303987 3.234412 5.204217 3.467287 2.142171 1.091805 2.638722 3.492657 2.137367 3.453960 2.675488 4.634180 4.013127 4.170912 4.384637 5.867194 5.386491 4.562661 6.185201 5.460748 5.625268 4.468379 6.059829 0.000000 6.502213 2.868898 2.636628 4.239457 4.411485 2.164161 1.089210 2.844298 2.815108 2.159580 2.781436 3.363035 4.181350 2.729929 3.022388 3.863136 5.142529 4.047223 3.840428 5.093154 4.176581 4.822917 3.548305 4.931224 1.739820 0.000000 8.403411 2.045457 3.268984 3.874325 3.326354 2.178817 3.487678 1.088875 2.767137 4.752774 5.368414 2.573664 3.141593 3.733944 6.163832 5.555052 4.297207 4.748701 2.622882 4.992003 6.976805 6.435264 4.080061 7.074496 3.608828 3.855732 0.000000 8.856025 2.063202 2.624485 4.193392 3.415407 2.186713 2.723510 1.088948 3.464150 4.115772 5.131430 2.655413 4.297313 4.253489 5.885557 5.689852 5.566834 5.532777 3.271959 6.097433 6.959469 6.789518 3.812034 7.337743 2.349132 3.116966 1.759909 0.000000 6.502711 5.126796 5.370733 6.936706 2.934113 2.864932 2.165900 4.208780 3.644662 1.092505 2.141402 2.598930 4.364086 4.317899 3.382918 2.654085 5.457372 5.414251 6.146097 5.909323 4.550263 4.032914 6.455263 4.792587 2.488208 3.063419 4.855022 4.264616 0.000000 6.499608 5.163968 4.974284 6.701783 4.463655 3.508778 2.119409 4.652353 4.256287 1.091888 2.132947 3.864138 5.323722 4.435189 2.694298 3.334873 6.302865 5.566125 6.214153 6.406719 4.058391 4.513704 5.964952 4.786582 2.359532 2.463882 5.553208 4.639554 1.744646 0.000000 6.539500 4.332664 5.487025 5.725620 2.837223 2.755211 4.138826 3.446885 2.155193 4.551151 4.486703 2.458920 1.083215 3.383428 5.491223 3.886105 2.129895 3.847085 4.528177 3.375430 5.911672 4.439589 6.148577 5.428584 4.789033 4.721039 3.031265 4.252792 4.401198 5.631446 0.000000 5.257742 2.955026 3.093636 3.454101 5.229949 2.747869 2.727333 3.390349 2.158014 3.442706 3.117632 4.110800 3.384219 1.081720 2.968288 3.753501 3.849330 2.124865 3.176271 3.373812 3.471216 4.163838 3.338531 4.016409 3.652562 2.076172 4.068074 4.180563 4.320704 4.020921 4.295466 0.000000 4.832279 5.447363 5.111776 6.222676 6.145441 4.388008 3.276278 5.500067 4.357810 2.712837 2.147008 5.282247 5.483007 3.743676 1.083704 3.375618 5.992565 4.449084 6.085548 5.545299 2.132566 3.855305 5.608076 3.365587 4.008185 2.794425 6.392554 5.864368 3.716724 2.523930 6.200048 3.102797 0.000000 4.829911 5.840971 6.428853 7.325239 3.408727 3.475500 3.605909 5.003499 3.225352 2.732313 2.146989 3.164658 3.277075 3.869456 3.376313 1.083545 3.919718 4.419660 6.441940 4.441763 3.855758 2.131384 7.250537 3.364618 4.400868 4.265956 5.304064 5.511539 2.438811 3.646469 3.393292 4.370329 4.278454 0.000000 5.614625 5.739871 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1.542841 3.990560 3.286820 0.000000 4.556755 5.173483 5.321970 6.409394 4.505188 3.284280 2.569293 4.751064 3.205445 1.510403 0.000000 7.555165 3.729104 4.558128 5.753462 1.154914 1.469590 2.435409 2.405044 2.469263 2.983475 3.790171 0.000000 5.963706 4.020129 5.106704 5.188432 3.508760 2.559307 3.824989 3.411476 1.397605 4.247389 4.013580 2.818722 0.000000 5.126697 3.121473 3.703797 3.734768 4.825509 2.543395 3.047739 3.300281 1.399026 3.668268 3.220539 3.754911 2.405772 0.000000 4.025179 5.497597 5.394176 6.316192 5.798173 4.155761 3.276916 5.429897 3.905130 2.524311 1.398899 4.967546 4.847418 3.390983 0.000000 4.024704 5.811877 6.229465 7.036370 4.407949 3.691608 3.510680 5.244315 3.234701 2.533489 1.397450 3.881402 3.541319 3.454375 2.402245 0.000000 5.404004 4.934131 5.984738 5.609504 4.828813 3.843511 4.971302 4.608999 2.426711 5.260920 4.673502 4.201978 1.394455 2.781837 5.275252 3.989375 0.000000 4.459987 4.233241 4.841788 4.300882 5.853935 3.830456 4.397904 4.526055 2.424936 4.801404 4.008357 4.877462 2.779508 1.392328 3.973694 3.908082 2.406965 0.000000 8.161217 1.345661 2.211700 1.325385 5.655793 3.433378 4.222835 2.510886 3.303315 5.601313 5.859647 4.626187 4.100390 3.146184 6.045835 6.338566 4.679949 3.871598 0.000000 4.614921 5.031442 5.881507 5.229221 5.861713 4.346675 5.207892 5.074888 2.809488 5.496537 4.671579 5.063642 2.416927 2.417567 4.895726 4.155801 1.393477 1.394384 4.591081 0.000000 2.734009 6.343285 6.314346 6.829607 6.771200 5.132386 4.514504 6.395872 4.499830 3.811898 2.433250 5.954117 5.215317 3.748610 1.392665 2.788079 5.277136 3.829349 6.644265 4.642395 0.000000 2.732004 6.618270 7.046773 7.504798 5.613004 4.758851 4.687984 6.235707 3.923332 3.818271 2.432440 5.072474 4.013350 3.803800 2.787402 1.393426 3.972955 3.757015 6.911879 3.841347 2.427283 0.000000 8.541137 2.094871 1.320532 1.363319 6.731095 4.288667 4.328517 3.494129 4.492253 5.697889 6.054715 5.642887 5.646493 3.974176 5.892849 6.917816 6.272463 4.821556 2.099073 5.926059 6.594240 7.531294 0.000000 1.770487 6.833689 7.059833 7.386062 6.668137 5.361699 5.074925 6.727976 4.480760 4.294300 2.786591 5.972509 4.822241 3.916269 2.394143 2.394382 4.648756 3.696144 7.030995 4.095556 1.390846 1.389785 7.361055 0.000000 7.820642 3.330240 3.268544 5.237834 3.460165 2.148117 1.092771 2.655651 3.508392 2.149709 3.475065 2.672014 4.646437 4.037695 4.167010 4.441639 5.886467 5.415782 4.592333 6.212119 5.477683 5.691151 4.508742 6.102239 0.000000 6.560285 2.859946 2.640353 4.229570 4.426121 2.166099 1.089475 2.836593 2.826253 2.170406 2.781061 3.374374 4.192271 2.747753 3.003248 3.885756 5.158732 4.069212 3.827183 5.114264 4.175875 4.855006 3.552207 4.948487 1.749509 0.000000 8.610627 2.053412 3.301721 3.908562 3.350194 2.187984 3.505043 1.089144 2.778946 4.789597 5.443748 2.590309 3.211894 3.705591 6.209985 5.701895 4.355560 4.730961 2.643140 5.009753 7.065830 6.616982 4.125569 7.222591 3.627247 3.844565 0.000000 9.010328 2.070830 2.643213 4.224847 3.419152 2.196646 2.734258 1.089383 3.485998 4.147833 5.187169 2.659093 4.354758 4.248359 5.901515 5.810777 5.621806 5.538355 3.296403 6.128705 7.008993 6.930662 3.846904 7.440435 2.360439 3.104167 1.774415 0.000000 6.541300 5.152750 5.410710 6.950653 2.975417 2.857835 2.172070 4.237148 3.603323 1.093306 2.144115 2.621270 4.282247 4.303836 3.399233 2.646453 5.378641 5.392058 6.159266 5.858939 4.567738 4.033649 6.487434 4.796871 2.519031 3.070676 4.882378 4.309166 0.000000 6.540296 5.193651 5.003910 6.728554 4.484927 3.528259 2.128592 4.677264 4.283521 1.093726 2.135531 3.886940 5.320785 4.498852 2.713062 3.330924 6.312124 5.632446 6.243157 6.448104 4.077309 4.517130 5.995558 4.792374 2.356210 2.499670 5.579278 4.652751 1.754916 0.000000 6.766400 4.450379 5.610391 5.875995 2.831434 2.769076 4.136709 3.536522 2.157590 4.514543 4.513717 2.457842 1.083784 3.394239 5.545985 3.958893 2.141109 3.863163 4.671949 3.391314 6.024923 4.586632 6.294016 5.581767 4.788229 4.722201 3.147704 4.330548 4.293769 5.595256 0.000000 5.400172 2.889000 3.065784 3.368258 5.258316 2.744673 2.752987 3.344872 2.159118 3.492824 3.181404 4.129808 3.393255 1.081661 3.051139 3.818571 3.863326 2.136419 3.077648 3.389069 3.576043 4.253851 3.296558 4.121627 3.674324 2.095807 4.003187 4.140112 4.333892 4.110655 4.300172 0.000000 4.874829 5.391461 5.022678 6.129718 6.218954 4.400119 3.250887 5.475918 4.399067 2.722438 2.152603 5.336476 5.525190 3.804986 1.084938 3.388096 6.053550 4.533567 6.023121 5.626885 2.141290 3.872276 5.501199 3.375615 3.966659 2.745882 6.378236 5.819508 3.738066 2.556014 6.221876 3.166531 0.000000 4.873231 5.945280 6.519023 7.392642 3.650427 3.580775 3.657735 5.137599 3.280598 2.737265 2.150397 3.360452 3.304655 3.899225 3.387461 1.084215 3.914532 4.424290 6.532021 4.432488 3.872172 2.141702 7.323085 3.375051 4.464910 4.285406 5.460218 5.649806 2.419309 3.634161 3.426021 4.403651 4.287969 0.000000 5.881501 5.847098 6.970249 6.518328 5.236093 4.705551 5.903944 5.422610 3.403612 6.111432 5.520051 4.811518 2.147240 3.865933 6.194829 4.650866 1.084138 3.393234 5.545833 2.153898 6.118531 4.526394 7.259638 5.317049 6.775799 6.179932 5.013837 6.402711 6.090747 7.183788 2.454386 4.947454 7.033178 4.417585 0.000000 4.236492 4.768583 5.149770 4.401048 6.852386 4.686744 5.026719 5.297610 3.401408 5.393211 4.488865 5.838993 3.863393 2.143844 4.108276 4.523822 3.392799 1.083943 4.294317 2.154376 3.726870 4.181639 4.898976 3.749946 6.034813 4.500083 5.589293 6.272650 6.110723 6.091484 4.947073 2.447497 4.553659 5.203899 4.294794 0.000000 8.195990 2.130606 3.237729 2.152761 5.595550 3.660411 4.751152 2.827672 3.259972 6.035848 6.192713 4.656907 3.688353 3.283538 6.497169 6.442783 4.121316 3.764486 1.078125 4.165901 6.984898 6.931005 3.156609 7.167163 5.195978 4.519337 2.549636 3.733242 6.471797 6.806661 4.201382 3.550650 6.635523 6.533384 4.856146 4.310626 0.000000 4.521366 5.994568 6.812490 5.929524 6.863904 5.430723 6.256156 6.120963 3.893487 6.468646 5.514134 6.114874 3.400847 3.400378 5.608183 4.900593 2.154721 2.154901 5.413893 1.084082 5.114900 4.314704 6.721586 4.427214 7.275213 6.112576 6.007461 7.185631 6.833577 7.393744 4.285861 4.281862 6.366858 5.215205 2.487131 2.486678 4.926485 0.000000 2.872527 6.852984 6.671685 7.052788 7.766588 5.957287 5.265817 7.094376 5.314594 4.679385 3.415368 6.897752 6.089152 4.366827 2.157450 3.870838 6.054344 4.313761 7.063724 5.233056 1.082767 3.406614 6.782991 2.153769 6.182693 4.750381 7.803890 7.701881 5.519245 4.795399 6.963995 4.036559 2.473843 4.954911 6.909349 3.938985 7.471014 5.581775 0.000000 2.870193 7.294802 7.860263 8.173625 5.906623 5.376620 5.525334 6.833224 4.427922 4.687527 3.413633 5.507173 4.170496 4.446210 3.869915 2.157082 3.905045 4.194906 7.500027 3.912660 3.406845 1.082537 8.329707 2.153038 6.513013 5.779087 7.068438 7.571753 4.724361 5.448520 4.628975 5.065085 4.954758 2.473296 4.205036 4.673954 7.376550 4.213318 4.298502 0.000000 8.943006 3.135360 2.098991 2.154175 7.656138 5.197404 4.997168 4.483954 5.417870 6.273841 6.603148 6.566339 6.621429 4.758480 6.251962 7.576296 7.195110 5.528038 3.140489 6.724688 6.916826 8.143447 1.078866 7.821486 5.117940 4.105452 5.173619 4.717614 7.143452 6.415498 7.308491 3.941026 5.707913 8.074401 8.204288 5.429889 4.169554 7.459363 6.954064 9.000454 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483472 0.1687334 0.1552334 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= 658 658 658 658 658 MxSgAt= 41 MxSgA2= 41. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2121.7692715104 41 41 41 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 -0.0512281623 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2165.5774921708 41 41 41 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 -0.0567838415 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2154.6005206736 41 41 41 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 -0.0546223695 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2165.8002667230 41 41 41 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 -0.0559428736 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2157.5948267976 41 41 41 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 -0.0551632581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2159.0145104090 41 41 41 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 -0.0554102900 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2160.7762030867 41 41 41 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 -0.0555353215 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2160.4784611625 41 41 41 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 -0.0553501138 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2161.1511665786 41 41 41 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 -0.0554268229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2161.2258894917 41 41 41 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 -0.0554542209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2161.2945386457 41 41 41 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 -0.0554947585 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2161.0503476928 41 41 41 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 -0.0554826980 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2160.9552793114 41 41 41 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 -0.0554783280 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2161.0769478456 41 41 41 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 -0.0554876015 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2161.0012806343 41 41 41 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 -0.0554768981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2161.0239656074 41 41 41 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 -0.0554811169 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2160.9646803381 41 41 41 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 -0.0554787097 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2161.0035784578 41 41 41 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 -0.0554794168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.02D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.98D-07 NBFU= 635 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= 655 655 655 655 655 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.23937511869 -1413.46262312899 -0.223248010303 -1413.71972252310 -0.257099394114 -1413.50196887081 0.217753652295 -1413.75626780724 -0.254298936428 -1413.77523466233 -0.018966855088 -1413.77548660840 -0.000251946075 -1413.77549405435 -0.000007445953 -1413.77549494330 -0.000000888948 -1413.77549511055 -0.000000167253 -1413.77549511684 -0.000000006282 -1413.77549511810 -0.000000001262 -1413.77549511823 -0.000000000130 -1413.77549511812 0.000000000113 -1413.77549511814 -0.000000000020 -1413.77549512 15 1.409156878126e+03 -7.681200122891e+03 2.671578131801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. -6.08446135e-01 6.32176821e-02 -2.03408523e-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 17 7 7 7 7 6 6 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 0.011562085 0.009301622 -0.003790504 0.000023909 -0.006586720 -0.009366060 -0.002410852 -0.008932771 0.016010229 -0.000761698 0.015622628 -0.000540373 0.000303446 -0.006574702 -0.003251518 0.000680295 -0.003318507 -0.001138083 -0.003250340 0.000203033 0.005807549 -0.005175167 -0.006546677 -0.004834864 -0.000014906 0.000557929 -0.000374796 0.000576848 -0.004331659 0.002435343 -0.000665059 -0.002686562 0.001834758 -0.000795250 0.002509643 0.000670310 -0.001359721 -0.003774910 -0.003827362 -0.001334172 0.002090442 0.005426968 -0.001592231 0.000711350 0.004709560 0.000029643 -0.004808124 -0.003183098 0.001049433 -0.000868153 -0.004955830 0.001113688 0.004232768 0.002332572 0.002189033 -0.000297692 -0.016421998 0.003144297 0.004173781 -0.002428114 0.000961774 0.003312724 0.004427475 0.002654309 -0.001665901 -0.004458864 -0.002958049 0.010383984 0.014123679 -0.005522136 -0.004475269 0.001908881 -0.000982765 -0.000691783 -0.000450592 0.000442625 0.000881811 -0.000753400 0.000861277 0.000755106 -0.000810221 0.000049124 -0.000320537 0.001390835 0.000103799 -0.000051887 -0.001343080 0.000362673 0.000366906 0.001522708 -0.000457012 -0.000873639 0.000435477 -0.000716885 -0.000920060 -0.000257287 -0.000915467 0.000065761 0.000546535 -0.001168791 -0.000034830 -0.000293150 0.000532744 -0.000199555 -0.001354896 0.000485523 0.001151874 0.000827479 0.000474765 -0.000815480 0.000089962 0.000999481 0.001009843 -0.000576267 0.000662878 0.000888804 0.000199020 0.000837218 0.000314373 -0.000818597 -0.000020368 0.000241036 0.000529613 0.016421998 0.004174048 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.77897128065 -1413.77900636797 -0.000035087322 -1413.77900633051 0.000000037467 -1413.77900678710 -0.000000456590 -1413.77900679603 -0.000000008933 -1413.77900680191 -0.000000005882 -1413.77900680199 -0.000000000079 -1413.77900680222 -0.000000000226 -1413.77900680225 -0.000000000034 -1413.77900680218 0.000000000070 -1413.77900680 10 1.408486637516e+03 -7.629210808720e+03 2.645988851612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT123174.800S Tue Jul 13 15:49:22 2021 -6.55649460e-01 7.14987251e-02 -1.60791014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1413.7790068 3.601E-9 3.093E-6 -5.4439836,-10.6621913,16.1061749,3.4350102,-0.7946461,-4.9279874 C01 [X(C19H17Cl1N4)] -0.6628068 -0.0756495 0.1257233 -0.000000929 0.000005208 -0.000007383 0.000001245 -0.000000597 0.000001851 0.000001363 0.000000045 0.000001535 -0.000003466 -0.000003500 0.000001272 0.000002040 -0.000002908 0.000005433 0.000001459 -0.000002417 0.000000860 0.000001903 0.000000960 0.000004008 -0.000000901 -0.000004416 0.000003619 -0.000002283 -0.000000962 0.000000725 0.000003492 0.000000815 0.000002565 0.000004353 0.000002587 -0.000001012 0.000000506 -0.000002199 0.000005207 -0.000003145 -0.000003614 0.000000610 -0.000002952 0.000001219 -0.000001506 0.000003159 0.000005195 -0.000001226 0.000000829 0.000001363 0.000000159 -0.000003184 -0.000002249 -0.000001736 -0.000003779 -0.000000246 -0.000002428 -0.000000849 -0.000006309 0.000003081 -0.000003727 -0.000002022 -0.000004776 0.000001106 0.000005422 -0.000003214 0.000001146 0.000003776 -0.000002994 -0.000000516 -0.000000857 0.000000746 0.000001179 0.000004402 -0.000006183 0.000003224 0.000000346 0.000004346 0.000002362 0.000001158 0.000001892 -0.000000826 -0.000004669 0.000003663 0.000001533 -0.000003587 0.000005800 0.000003829 0.000001531 0.000003440 0.000005267 0.000003839 0.000002362 -0.000002144 -0.000004027 0.000001533 -0.000000721 0.000000509 -0.000001196 0.000003459 0.000004950 -0.000001378 0.000001351 0.000001230 0.000000549 -0.000005183 -0.000003841 -0.000002139 -0.000002734 0.000000762 -0.000004870 -0.000003473 -0.000004530 0.000000545 -0.000005363 -0.000001423 -0.000005259 0.000001825 0.000006612 -0.000005629 -0.000000564 0.000002518 -0.000003593 0.000000107 -0.000000072 0.000000717 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES02 PAULAPLA Optimization fenbuconazole CONF1 water EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization fenbuconazole CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 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 34.9688527 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 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 14.2400000 4.5500000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF1/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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7705 1.3639 1.4501 1.3457 1.3205 1.3254 1.3633 1.1549 1.5614 1.5761 1.5375 1.4696 1.5428 1.0928 1.0895 1.0891 1.0894 1.3976 1.399 1.5104 1.0933 1.0937 1.3989 1.3974 1.3945 1.0838 1.3923 1.0817 1.3927 1.0849 1.3934 1.0842 1.3935 1.0841 1.3944 1.0839 1.0781 1.0841 1.3908 1.0828 1.3898 1.0825 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 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 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 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.5573 109.4219 127.781 102.5782 102.6404 110.2141 115.0792 106.8934 109.4522 104.2499 110.3804 116.784 106.7299 108.2792 108.0849 109.8831 106.5856 113.5325 107.0751 108.4291 108.9832 109.641 109.0763 121.3037 119.9503 118.6869 114.5928 109.79 106.4255 109.8342 109.1336 106.7235 120.3294 121.1615 118.4234 120.7193 120.2757 118.9974 120.6228 120.4656 118.901 121.3003 119.6078 119.0751 121.2829 119.5791 119.1054 120.2064 119.5415 120.2503 120.3466 119.4177 120.2337 110.4396 122.6712 126.8865 119.3949 120.3326 120.2724 118.6593 120.7654 120.571 118.6994 120.6833 120.6107 114.9129 121.7177 123.366 119.2406 119.1582 121.6007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 16 16 -1 -2 181.3801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.0792 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 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 175.3618 0.5862 -81.2155 158.4582 40.8946 92.5468 -27.7795 -145.3431 -0.8835 179.6697 -175.3111 5.2422 -0.117 179.2341 0.7512 -179.8311 -0.3903 -179.7293 168.5365 47.5501 -66.8553 -67.1213 171.8924 57.487 55.833 -65.1533 -179.5587 70.2064 -170.5524 -51.2285 -57.3164 61.9247 -178.7514 -175.3997 -56.1586 63.1654 141.5824 -41.2507 -93.6762 83.4908 20.5095 -162.3236 70.0178 -54.125 -169.2695 -169.7135 66.1438 -49.0008 -53.774 -177.9168 66.9387 178.7324 -2.2777 1.5306 -179.4796 -178.931 2.2629 -1.6902 179.5036 75.2761 -101.3057 -160.6047 22.8135 -43.9298 139.4884 -175.0158 3.484 1.6584 -179.8419 174.8281 -3.0761 -1.8172 -179.7213 -0.3417 179.1687 -179.3443 0.1662 0.6635 -178.816 179.4881 0.0087 -0.15 179.101 -178.6576 0.5934 0.4624 -178.6034 178.3763 -0.6895 -0.711 179.2055 179.7821 -0.3015 0.5514 -179.3651 -179.9734 0.1101 178.4706 -1.272 -0.782 179.4755 -178.6237 1.1191 0.4428 -179.8144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00221 0.00591 0.00623 0.00770 0.00948 0.00989 0.01449 0.01563 0.01697 0.01711 0.01719 0.01761 0.01837 0.02082 0.02213 0.02270 0.02371 0.02421 0.02482 0.02561 0.02601 0.02700 0.02855 0.02879 0.02889 0.02957 0.03693 0.03786 0.04147 0.04299 0.04519 0.04858 0.05523 0.05751 0.05865 0.06464 0.07056 0.07273 0.07562 0.08029 0.08284 0.08558 0.08897 0.10752 0.11134 0.11142 0.11418 0.11546 0.11674 0.11814 0.11980 0.12099 0.12218 0.12520 0.12758 0.13005 0.13830 0.14970 0.17589 0.17856 0.18103 0.18412 0.18823 0.19108 0.19329 0.19362 0.20239 0.21113 0.22416 0.22527 0.23847 0.24752 0.25269 0.25442 0.25740 0.26782 0.28498 0.29134 0.30369 0.30773 0.32040 0.32407 0.33029 0.33358 0.33801 0.34376 0.34518 0.34930 0.35438 0.35531 0.35634 0.35714 0.35770 0.35823 0.36013 0.36147 0.36174 0.36866 0.37187 0.37511 0.39749 0.40870 0.40928 0.41396 0.41790 0.41911 0.43191 0.46088 0.46244 0.46289 0.46737 0.48945 0.50265 0.50322 0.55164 0.62224 1.20295 Angle between quadratic step and forces= 66.68 degrees. 1 2 0.00006244 0.00000000 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34574 2.57740 2.74029 2.54293 2.49544 2.50461 2.57630 2.18247 2.95060 2.97848 2.90541 2.77712 2.91555 2.06504 2.05881 2.05818 2.05864 2.64109 2.64378 2.85425 2.06605 2.06684 2.64354 2.64080 2.63514 2.04805 2.63112 2.04404 2.63176 2.05024 2.63319 2.04887 2.63329 2.04872 2.63500 2.04835 2.03736 2.04862 2.62832 2.04613 2.62631 2.04570 2.03876 2.13903 1.90977 2.23020 1.79033 1.79141 1.92360 2.00851 1.86564 1.91030 1.81950 1.92650 2.03827 1.86279 1.88983 1.88644 1.91782 1.86027 1.98152 1.86881 1.89245 1.90211 1.91360 1.90374 2.11715 2.09353 2.07148 2.00002 1.91620 1.85748 1.91697 1.90474 1.86268 2.10014 2.11467 2.06688 2.10695 2.09921 2.07690 2.10527 2.10252 2.07521 2.11709 2.08755 2.07825 2.11679 2.08705 2.07878 2.09800 2.08639 2.09876 2.10044 2.08423 2.09847 1.92754 2.14102 2.21459 2.08383 2.10020 2.09915 2.07100 2.10775 2.10436 2.07169 2.10632 2.10505 2.00561 2.12437 2.15314 2.08114 2.07970 2.12233 3.16568 3.17788 3.06064 0.01023 -1.41748 2.76562 0.71374 1.61525 -0.48484 -2.53672 -0.01542 3.13583 -3.05976 0.09149 -0.00204 3.12822 0.01311 -3.13864 -0.00681 -3.13687 2.94152 0.82991 -1.16684 -1.17149 3.00009 1.00334 0.97447 -1.13714 -3.13389 1.22533 -2.97670 -0.89411 -1.00036 1.08079 -3.11980 -3.06130 -0.98015 1.10244 2.47108 -0.71996 -1.63496 1.45719 0.35796 -2.83308 1.22204 -0.94466 -2.95431 -2.96206 1.15443 -0.85522 -0.93853 -3.10523 1.16830 3.11947 -0.03975 0.02671 -3.13251 -3.12293 0.03949 -0.02950 3.13293 1.31381 -1.76812 -2.80308 0.39817 -0.76672 2.43453 -3.05460 0.06081 0.02894 -3.13883 3.05133 -0.05369 -0.03172 -3.13673 -0.00596 3.12708 -3.13015 0.00290 0.01158 -3.12093 3.13266 0.00015 -0.00262 3.12590 -3.11816 0.01036 0.00807 -3.11722 3.11325 -0.01203 -0.01241 3.12773 3.13779 -0.00526 0.00962 -3.13051 -3.14113 0.00192 3.11490 -0.02220 -0.01365 3.13244 -3.11757 0.01953 0.00773 -3.13835 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00003 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00006 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00003 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00006 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 3.34573 2.57740 2.74029 2.54292 2.49544 2.50462 2.57630 2.18247 2.95061 2.97848 2.90541 2.77712 2.91555 2.06504 2.05881 2.05818 2.05864 2.64109 2.64378 2.85425 2.06605 2.06684 2.64354 2.64079 2.63514 2.04805 2.63112 2.04404 2.63175 2.05024 2.63320 2.04887 2.63329 2.04873 2.63501 2.04836 2.03736 2.04862 2.62832 2.04613 2.62631 2.04570 2.03876 2.13903 1.90977 2.23020 1.79033 1.79141 1.92359 2.00851 1.86564 1.91029 1.81951 1.92650 2.03827 1.86278 1.88983 1.88644 1.91782 1.86027 1.98151 1.86882 1.89245 1.90211 1.91360 1.90375 2.11715 2.09352 2.07148 2.00002 1.91620 1.85747 1.91697 1.90474 1.86268 2.10014 2.11467 2.06688 2.10695 2.09921 2.07690 2.10526 2.10252 2.07522 2.11709 2.08755 2.07826 2.11679 2.08705 2.07878 2.09800 2.08639 2.09877 2.10044 2.08423 2.09847 1.92754 2.14102 2.21458 2.08383 2.10020 2.09915 2.07100 2.10776 2.10436 2.07169 2.10632 2.10505 2.00561 2.12438 2.15314 2.08114 2.07970 2.12233 3.16567 3.17787 3.06067 0.01023 -1.41752 2.76558 0.71370 1.61523 -0.48485 -2.53674 -0.01543 3.13583 -3.05978 0.09147 -0.00204 3.12822 0.01312 -3.13864 -0.00682 -3.13687 2.94152 0.82991 -1.16684 -1.17150 3.00008 1.00332 0.97447 -1.13715 -3.13390 1.22531 -2.97673 -0.89413 -1.00038 1.08077 -3.11981 -3.06132 -0.98018 1.10243 2.47103 -0.72000 -1.63502 1.45714 0.35790 -2.83313 1.22202 -0.94468 -2.95434 -2.96208 1.15440 -0.85525 -0.93856 -3.10526 1.16828 3.11949 -0.03974 0.02672 -3.13251 -3.12295 0.03949 -0.02951 3.13293 1.31378 -1.76814 -2.80311 0.39815 -0.76675 2.43452 -3.05459 0.06082 0.02895 -3.13884 3.05131 -0.05370 -0.03172 -3.13673 -0.00596 3.12708 -3.13014 0.00291 0.01158 -3.12091 3.13265 0.00015 -0.00262 3.12589 -3.11816 0.01036 0.00807 -3.11721 3.11325 -0.01204 -0.01242 3.12772 3.13778 -0.00527 0.00963 -3.13051 -3.14113 0.00192 3.11490 -0.02220 -0.01364 3.13245 -3.11757 0.01953 0.00772 -3.13836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000245 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.735812e-10 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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7705 1.3639 1.4501 1.3457 1.3205 1.3254 1.3633 1.1549 1.5614 1.5761 1.5375 1.4696 1.5428 1.0928 1.0895 1.0891 1.0894 1.3976 1.399 1.5104 1.0933 1.0937 1.3989 1.3974 1.3945 1.0838 1.3923 1.0817 1.3927 1.0849 1.3934 1.0842 1.3935 1.0841 1.3944 1.0839 1.0781 1.0841 1.3908 1.0828 1.3898 1.0825 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 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 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 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.5573 109.4219 127.781 102.5782 102.6404 110.2141 115.0792 106.8934 109.4522 104.2499 110.3804 116.784 106.7299 108.2792 108.0849 109.8831 106.5856 113.5325 107.0751 108.4291 108.9832 109.641 109.0763 121.3037 119.9503 118.6869 114.5928 109.79 106.4255 109.8342 109.1336 106.7235 120.3294 121.1615 118.4234 120.7193 120.2757 118.9974 120.6228 120.4656 118.901 121.3003 119.6078 119.0751 121.2829 119.5791 119.1054 120.2064 119.5415 120.2503 120.3466 119.4177 120.2337 110.4396 122.6712 126.8865 119.3949 120.3326 120.2724 118.6593 120.7654 120.571 118.6994 120.6833 120.6107 114.9129 121.7177 123.366 119.2406 119.1582 121.6007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 16 -1 181.3801 -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 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 175.3618 0.5862 -81.2155 158.4582 40.8946 92.5468 -27.7795 -145.3431 -0.8835 179.6697 -175.3111 5.2422 -0.117 179.2341 0.7512 -179.8311 -0.3903 -179.7293 168.5365 47.5501 -66.8553 -67.1213 171.8924 57.487 55.833 -65.1533 -179.5587 70.2064 -170.5524 -51.2285 -57.3164 61.9247 -178.7514 -175.3997 -56.1586 63.1654 141.5824 -41.2507 -93.6762 83.4908 20.5095 -162.3236 70.0178 -54.125 -169.2695 -169.7135 66.1438 -49.0008 -53.774 -177.9168 66.9387 178.7324 -2.2777 1.5306 -179.4796 -178.931 2.2629 -1.6902 179.5036 75.2761 -101.3057 -160.6047 22.8135 -43.9298 139.4884 -175.0158 3.484 1.6584 -179.8419 174.8281 -3.0761 -1.8172 -179.7213 -0.3417 179.1687 -179.3443 0.1662 0.6635 -178.816 179.4881 0.0087 -0.15 179.101 -178.6576 0.5934 0.4624 -178.6034 178.3763 -0.6895 -0.711 179.2055 179.7821 -0.3015 0.5514 -179.3651 -179.9734 0.1101 178.4706 -1.272 -0.782 179.4755 -178.6237 1.1191 0.4428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 662 A 638 A 638 1017 662 88 88 2161.0035784578 41 41 41 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 -0.0554794168 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.187172 0.000000 8.438843 1.363902 0.000000 8.406336 2.193885 2.262558 0.000000 8.229404 4.769091 5.609245 6.829322 0.000000 6.927757 2.532217 3.288983 4.437870 2.623936 0.000000 6.771776 3.139449 3.245626 4.888874 3.409388 1.561390 0.000000 8.210203 1.450099 2.468133 3.600903 3.366224 1.576143 2.573488 0.000000 5.839955 2.983499 3.879551 4.275867 3.492511 1.537479 2.614741 2.542061 0.000000 6.063196 4.628194 4.709253 6.236552 3.660124 2.643748 1.542841 3.990560 3.286820 0.000000 4.556755 5.173483 5.321970 6.409394 4.505188 3.284280 2.569293 4.751064 3.205445 1.510403 0.000000 7.555165 3.729104 4.558128 5.753462 1.154914 1.469590 2.435409 2.405044 2.469263 2.983475 3.790171 0.000000 5.963706 4.020129 5.106704 5.188432 3.508760 2.559307 3.824989 3.411476 1.397605 4.247389 4.013580 2.818722 0.000000 5.126697 3.121473 3.703797 3.734768 4.825509 2.543395 3.047739 3.300281 1.399026 3.668268 3.220539 3.754911 2.405772 0.000000 4.025179 5.497597 5.394176 6.316192 5.798173 4.155761 3.276916 5.429897 3.905130 2.524311 1.398899 4.967546 4.847418 3.390983 0.000000 4.024704 5.811877 6.229465 7.036370 4.407949 3.691608 3.510680 5.244315 3.234701 2.533489 1.397450 3.881402 3.541319 3.454375 2.402245 0.000000 5.404004 4.934131 5.984738 5.609504 4.828813 3.843511 4.971302 4.608999 2.426711 5.260920 4.673502 4.201978 1.394455 2.781837 5.275252 3.989375 0.000000 4.459987 4.233241 4.841788 4.300882 5.853935 3.830456 4.397904 4.526055 2.424936 4.801404 4.008357 4.877462 2.779508 1.392328 3.973694 3.908082 2.406965 0.000000 8.161217 1.345661 2.211700 1.325385 5.655793 3.433378 4.222835 2.510886 3.303315 5.601313 5.859647 4.626187 4.100390 3.146184 6.045835 6.338566 4.679949 3.871598 0.000000 4.614921 5.031442 5.881507 5.229221 5.861713 4.346675 5.207892 5.074888 2.809488 5.496537 4.671579 5.063642 2.416927 2.417567 4.895726 4.155801 1.393477 1.394384 4.591081 0.000000 2.734009 6.343285 6.314346 6.829607 6.771200 5.132386 4.514504 6.395872 4.499830 3.811898 2.433250 5.954117 5.215317 3.748610 1.392665 2.788079 5.277136 3.829349 6.644265 4.642395 0.000000 2.732004 6.618270 7.046773 7.504798 5.613004 4.758851 4.687984 6.235707 3.923332 3.818271 2.432440 5.072474 4.013350 3.803800 2.787402 1.393426 3.972955 3.757015 6.911879 3.841347 2.427283 0.000000 8.541137 2.094871 1.320532 1.363319 6.731095 4.288667 4.328517 3.494129 4.492253 5.697889 6.054715 5.642887 5.646493 3.974176 5.892849 6.917816 6.272463 4.821556 2.099073 5.926059 6.594240 7.531294 0.000000 1.770487 6.833689 7.059833 7.386062 6.668137 5.361699 5.074925 6.727976 4.480760 4.294300 2.786591 5.972509 4.822241 3.916269 2.394143 2.394382 4.648756 3.696144 7.030995 4.095556 1.390846 1.389785 7.361055 0.000000 7.820642 3.330240 3.268544 5.237834 3.460165 2.148117 1.092771 2.655651 3.508392 2.149709 3.475065 2.672014 4.646437 4.037695 4.167010 4.441639 5.886467 5.415782 4.592333 6.212119 5.477683 5.691151 4.508742 6.102239 0.000000 6.560285 2.859946 2.640353 4.229570 4.426121 2.166099 1.089475 2.836593 2.826253 2.170406 2.781061 3.374374 4.192271 2.747753 3.003248 3.885756 5.158732 4.069212 3.827183 5.114264 4.175875 4.855006 3.552207 4.948487 1.749509 0.000000 8.610627 2.053412 3.301721 3.908562 3.350194 2.187984 3.505043 1.089144 2.778946 4.789597 5.443748 2.590309 3.211894 3.705591 6.209985 5.701895 4.355560 4.730961 2.643140 5.009753 7.065830 6.616982 4.125569 7.222591 3.627247 3.844565 0.000000 9.010328 2.070830 2.643213 4.224847 3.419152 2.196646 2.734258 1.089383 3.485998 4.147833 5.187169 2.659093 4.354758 4.248359 5.901515 5.810777 5.621806 5.538355 3.296403 6.128705 7.008993 6.930662 3.846904 7.440435 2.360439 3.104167 1.774415 0.000000 6.541300 5.152750 5.410710 6.950653 2.975417 2.857835 2.172070 4.237148 3.603323 1.093306 2.144115 2.621270 4.282247 4.303836 3.399233 2.646453 5.378641 5.392058 6.159266 5.858939 4.567738 4.033649 6.487434 4.796871 2.519031 3.070676 4.882378 4.309166 0.000000 6.540296 5.193651 5.003910 6.728554 4.484927 3.528259 2.128592 4.677264 4.283521 1.093726 2.135531 3.886940 5.320785 4.498852 2.713062 3.330924 6.312124 5.632446 6.243157 6.448104 4.077309 4.517130 5.995558 4.792374 2.356210 2.499670 5.579278 4.652751 1.754916 0.000000 6.766400 4.450379 5.610391 5.875995 2.831434 2.769076 4.136709 3.536522 2.157590 4.514543 4.513717 2.457842 1.083784 3.394239 5.545985 3.958893 2.141109 3.863163 4.671949 3.391314 6.024923 4.586632 6.294016 5.581767 4.788229 4.722201 3.147704 4.330548 4.293769 5.595256 0.000000 5.400172 2.889000 3.065784 3.368258 5.258316 2.744673 2.752987 3.344872 2.159118 3.492824 3.181404 4.129808 3.393255 1.081661 3.051139 3.818571 3.863326 2.136419 3.077648 3.389069 3.576043 4.253851 3.296558 4.121627 3.674324 2.095807 4.003187 4.140112 4.333892 4.110655 4.300172 0.000000 4.874829 5.391461 5.022678 6.129718 6.218954 4.400119 3.250887 5.475918 4.399067 2.722438 2.152603 5.336476 5.525190 3.804986 1.084938 3.388096 6.053550 4.533567 6.023121 5.626885 2.141290 3.872276 5.501199 3.375615 3.966659 2.745882 6.378236 5.819508 3.738066 2.556014 6.221876 3.166531 0.000000 4.873231 5.945280 6.519023 7.392642 3.650427 3.580775 3.657735 5.137599 3.280598 2.737265 2.150397 3.360452 3.304655 3.899225 3.387461 1.084215 3.914532 4.424290 6.532021 4.432488 3.872172 2.141702 7.323085 3.375051 4.464910 4.285406 5.460218 5.649806 2.419309 3.634161 3.426021 4.403651 4.287969 0.000000 5.881501 5.847098 6.970249 6.518328 5.236093 4.705551 5.903944 5.422610 3.403612 6.111432 5.520051 4.811518 2.147240 3.865933 6.194829 4.650866 1.084138 3.393234 5.545833 2.153898 6.118531 4.526394 7.259638 5.317049 6.775799 6.179932 5.013837 6.402711 6.090747 7.183788 2.454386 4.947454 7.033178 4.417585 0.000000 4.236492 4.768583 5.149770 4.401048 6.852386 4.686744 5.026719 5.297610 3.401408 5.393211 4.488865 5.838993 3.863393 2.143844 4.108276 4.523822 3.392799 1.083943 4.294317 2.154376 3.726870 4.181639 4.898976 3.749946 6.034813 4.500083 5.589293 6.272650 6.110723 6.091484 4.947073 2.447497 4.553659 5.203899 4.294794 0.000000 8.195990 2.130606 3.237729 2.152761 5.595550 3.660411 4.751152 2.827672 3.259972 6.035848 6.192713 4.656907 3.688353 3.283538 6.497169 6.442783 4.121316 3.764486 1.078125 4.165901 6.984898 6.931005 3.156609 7.167163 5.195978 4.519337 2.549636 3.733242 6.471797 6.806661 4.201382 3.550650 6.635523 6.533384 4.856146 4.310626 0.000000 4.521366 5.994568 6.812490 5.929524 6.863904 5.430723 6.256156 6.120963 3.893487 6.468646 5.514134 6.114874 3.400847 3.400378 5.608183 4.900593 2.154721 2.154901 5.413893 1.084082 5.114900 4.314704 6.721586 4.427214 7.275213 6.112576 6.007461 7.185631 6.833577 7.393744 4.285861 4.281862 6.366858 5.215205 2.487131 2.486678 4.926485 0.000000 2.872527 6.852984 6.671685 7.052788 7.766588 5.957287 5.265817 7.094376 5.314594 4.679385 3.415368 6.897752 6.089152 4.366827 2.157450 3.870838 6.054344 4.313761 7.063724 5.233056 1.082767 3.406614 6.782991 2.153769 6.182693 4.750381 7.803890 7.701881 5.519245 4.795399 6.963995 4.036559 2.473843 4.954911 6.909349 3.938985 7.471014 5.581775 0.000000 2.870193 7.294802 7.860263 8.173625 5.906623 5.376620 5.525334 6.833224 4.427922 4.687527 3.413633 5.507173 4.170496 4.446210 3.869915 2.157082 3.905045 4.194906 7.500027 3.912660 3.406845 1.082537 8.329707 2.153038 6.513013 5.779087 7.068438 7.571753 4.724361 5.448520 4.628975 5.065085 4.954758 2.473296 4.205036 4.673954 7.376550 4.213318 4.298502 0.000000 8.943006 3.135360 2.098991 2.154175 7.656138 5.197404 4.997168 4.483954 5.417870 6.273841 6.603148 6.566339 6.621429 4.758480 6.251962 7.576296 7.195110 5.528038 3.140489 6.724688 6.916826 8.143447 1.078866 7.821486 5.117940 4.105452 5.173619 4.717614 7.143452 6.415498 7.308491 3.941026 5.707913 8.074401 8.204288 5.429889 4.169554 7.459363 6.954064 9.000454 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483472 0.1687334 0.1552334 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= 638 RedAO= T EigKep= 1.02D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.98D-07 NBFU= 635 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= 655 655 655 655 655 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77900680222 -1413.77900680 1 1.408486638179e+03 -7.629210811346e+03 2.645988853576e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12653 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 840000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.81D-14 1.00D-09 XBig12= 2.57D+02 4.73D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.81D-14 1.00D-09 XBig12= 6.31D+01 1.10D+00. 123 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 1.34D+00 8.94D-02. 123 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 6.20D-03 5.60D-03. 123 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 1.64D-05 2.82D-04. 119 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 3.37D-08 9.43D-06. 44 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 5.02D-11 4.42D-07. 3 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 6.14D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 781 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 360.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.425 -58.195 384.504 42.598 26.364 368.541 337.218 -66.089 418.927 47.524 35.145 403.506 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74543.200S Tue Jul 13 17:07:06 2021 -6.55649864e-01 7.14993091e-02 -1.60790896e-01 3.27425228e+02 -5.81945434e+01 3.84504464e+02 4.25979632e+01 2.63637826e+01 3.68541314e+02 -3.5379 0.0012 0.0013 0.0020 5.9013 10.6506 21.5416 35.7410 42.8473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8849 35.7122 42.1968 54.9193 67.4550 84.9190 85.8695 97.9670 126.1744 135.5026 145.7756 170.0137 202.8034 258.5112 273.9639 283.7248 301.8703 358.3668 381.1126 392.3241 399.0037 415.9471 420.3685 424.4226 440.4069 470.5015 521.5114 544.8396 604.1296 615.5056 632.2357 638.9941 644.0781 662.6986 687.9495 701.5032 713.6366 730.1925 758.3124 774.2557 794.2918 821.0309 833.6204 857.9593 860.7320 885.4117 908.6668 911.5981 923.7347 934.7165 942.0341 964.8174 984.4408 998.1048 998.6779 1013.1697 1016.8002 1024.4758 1026.2275 1035.3629 1053.5718 1075.9200 1078.7106 1091.3628 1119.8613 1126.2651 1138.4417 1176.0900 1180.1863 1202.1581 1215.4903 1220.7385 1228.8287 1230.4527 1237.4728 1286.2915 1299.5903 1318.3330 1325.0602 1337.7211 1344.4830 1365.9715 1375.7074 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AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fenbuconazole CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 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 34.9688527 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 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 14.2400000 4.5500000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2161.0035784578 41 41 41 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 -0.0554794168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.187172 0.000000 8.438843 1.363902 0.000000 8.406336 2.193885 2.262558 0.000000 8.229404 4.769091 5.609245 6.829322 0.000000 6.927757 2.532217 3.288983 4.437870 2.623936 0.000000 6.771776 3.139449 3.245626 4.888874 3.409388 1.561390 0.000000 8.210203 1.450099 2.468133 3.600903 3.366224 1.576143 2.573488 0.000000 5.839955 2.983499 3.879551 4.275867 3.492511 1.537479 2.614741 2.542061 0.000000 6.063196 4.628194 4.709253 6.236552 3.660124 2.643748 1.542841 3.990560 3.286820 0.000000 4.556755 5.173483 5.321970 6.409394 4.505188 3.284280 2.569293 4.751064 3.205445 1.510403 0.000000 7.555165 3.729104 4.558128 5.753462 1.154914 1.469590 2.435409 2.405044 2.469263 2.983475 3.790171 0.000000 5.963706 4.020129 5.106704 5.188432 3.508760 2.559307 3.824989 3.411476 1.397605 4.247389 4.013580 2.818722 0.000000 5.126697 3.121473 3.703797 3.734768 4.825509 2.543395 3.047739 3.300281 1.399026 3.668268 3.220539 3.754911 2.405772 0.000000 4.025179 5.497597 5.394176 6.316192 5.798173 4.155761 3.276916 5.429897 3.905130 2.524311 1.398899 4.967546 4.847418 3.390983 0.000000 4.024704 5.811877 6.229465 7.036370 4.407949 3.691608 3.510680 5.244315 3.234701 2.533489 1.397450 3.881402 3.541319 3.454375 2.402245 0.000000 5.404004 4.934131 5.984738 5.609504 4.828813 3.843511 4.971302 4.608999 2.426711 5.260920 4.673502 4.201978 1.394455 2.781837 5.275252 3.989375 0.000000 4.459987 4.233241 4.841788 4.300882 5.853935 3.830456 4.397904 4.526055 2.424936 4.801404 4.008357 4.877462 2.779508 1.392328 3.973694 3.908082 2.406965 0.000000 8.161217 1.345661 2.211700 1.325385 5.655793 3.433378 4.222835 2.510886 3.303315 5.601313 5.859647 4.626187 4.100390 3.146184 6.045835 6.338566 4.679949 3.871598 0.000000 4.614921 5.031442 5.881507 5.229221 5.861713 4.346675 5.207892 5.074888 2.809488 5.496537 4.671579 5.063642 2.416927 2.417567 4.895726 4.155801 1.393477 1.394384 4.591081 0.000000 2.734009 6.343285 6.314346 6.829607 6.771200 5.132386 4.514504 6.395872 4.499830 3.811898 2.433250 5.954117 5.215317 3.748610 1.392665 2.788079 5.277136 3.829349 6.644265 4.642395 0.000000 2.732004 6.618270 7.046773 7.504798 5.613004 4.758851 4.687984 6.235707 3.923332 3.818271 2.432440 5.072474 4.013350 3.803800 2.787402 1.393426 3.972955 3.757015 6.911879 3.841347 2.427283 0.000000 8.541137 2.094871 1.320532 1.363319 6.731095 4.288667 4.328517 3.494129 4.492253 5.697889 6.054715 5.642887 5.646493 3.974176 5.892849 6.917816 6.272463 4.821556 2.099073 5.926059 6.594240 7.531294 0.000000 1.770487 6.833689 7.059833 7.386062 6.668137 5.361699 5.074925 6.727976 4.480760 4.294300 2.786591 5.972509 4.822241 3.916269 2.394143 2.394382 4.648756 3.696144 7.030995 4.095556 1.390846 1.389785 7.361055 0.000000 7.820642 3.330240 3.268544 5.237834 3.460165 2.148117 1.092771 2.655651 3.508392 2.149709 3.475065 2.672014 4.646437 4.037695 4.167010 4.441639 5.886467 5.415782 4.592333 6.212119 5.477683 5.691151 4.508742 6.102239 0.000000 6.560285 2.859946 2.640353 4.229570 4.426121 2.166099 1.089475 2.836593 2.826253 2.170406 2.781061 3.374374 4.192271 2.747753 3.003248 3.885756 5.158732 4.069212 3.827183 5.114264 4.175875 4.855006 3.552207 4.948487 1.749509 0.000000 8.610627 2.053412 3.301721 3.908562 3.350194 2.187984 3.505043 1.089144 2.778946 4.789597 5.443748 2.590309 3.211894 3.705591 6.209985 5.701895 4.355560 4.730961 2.643140 5.009753 7.065830 6.616982 4.125569 7.222591 3.627247 3.844565 0.000000 9.010328 2.070830 2.643213 4.224847 3.419152 2.196646 2.734258 1.089383 3.485998 4.147833 5.187169 2.659093 4.354758 4.248359 5.901515 5.810777 5.621806 5.538355 3.296403 6.128705 7.008993 6.930662 3.846904 7.440435 2.360439 3.104167 1.774415 0.000000 6.541300 5.152750 5.410710 6.950653 2.975417 2.857835 2.172070 4.237148 3.603323 1.093306 2.144115 2.621270 4.282247 4.303836 3.399233 2.646453 5.378641 5.392058 6.159266 5.858939 4.567738 4.033649 6.487434 4.796871 2.519031 3.070676 4.882378 4.309166 0.000000 6.540296 5.193651 5.003910 6.728554 4.484927 3.528259 2.128592 4.677264 4.283521 1.093726 2.135531 3.886940 5.320785 4.498852 2.713062 3.330924 6.312124 5.632446 6.243157 6.448104 4.077309 4.517130 5.995558 4.792374 2.356210 2.499670 5.579278 4.652751 1.754916 0.000000 6.766400 4.450379 5.610391 5.875995 2.831434 2.769076 4.136709 3.536522 2.157590 4.514543 4.513717 2.457842 1.083784 3.394239 5.545985 3.958893 2.141109 3.863163 4.671949 3.391314 6.024923 4.586632 6.294016 5.581767 4.788229 4.722201 3.147704 4.330548 4.293769 5.595256 0.000000 5.400172 2.889000 3.065784 3.368258 5.258316 2.744673 2.752987 3.344872 2.159118 3.492824 3.181404 4.129808 3.393255 1.081661 3.051139 3.818571 3.863326 2.136419 3.077648 3.389069 3.576043 4.253851 3.296558 4.121627 3.674324 2.095807 4.003187 4.140112 4.333892 4.110655 4.300172 0.000000 4.874829 5.391461 5.022678 6.129718 6.218954 4.400119 3.250887 5.475918 4.399067 2.722438 2.152603 5.336476 5.525190 3.804986 1.084938 3.388096 6.053550 4.533567 6.023121 5.626885 2.141290 3.872276 5.501199 3.375615 3.966659 2.745882 6.378236 5.819508 3.738066 2.556014 6.221876 3.166531 0.000000 4.873231 5.945280 6.519023 7.392642 3.650427 3.580775 3.657735 5.137599 3.280598 2.737265 2.150397 3.360452 3.304655 3.899225 3.387461 1.084215 3.914532 4.424290 6.532021 4.432488 3.872172 2.141702 7.323085 3.375051 4.464910 4.285406 5.460218 5.649806 2.419309 3.634161 3.426021 4.403651 4.287969 0.000000 5.881501 5.847098 6.970249 6.518328 5.236093 4.705551 5.903944 5.422610 3.403612 6.111432 5.520051 4.811518 2.147240 3.865933 6.194829 4.650866 1.084138 3.393234 5.545833 2.153898 6.118531 4.526394 7.259638 5.317049 6.775799 6.179932 5.013837 6.402711 6.090747 7.183788 2.454386 4.947454 7.033178 4.417585 0.000000 4.236492 4.768583 5.149770 4.401048 6.852386 4.686744 5.026719 5.297610 3.401408 5.393211 4.488865 5.838993 3.863393 2.143844 4.108276 4.523822 3.392799 1.083943 4.294317 2.154376 3.726870 4.181639 4.898976 3.749946 6.034813 4.500083 5.589293 6.272650 6.110723 6.091484 4.947073 2.447497 4.553659 5.203899 4.294794 0.000000 8.195990 2.130606 3.237729 2.152761 5.595550 3.660411 4.751152 2.827672 3.259972 6.035848 6.192713 4.656907 3.688353 3.283538 6.497169 6.442783 4.121316 3.764486 1.078125 4.165901 6.984898 6.931005 3.156609 7.167163 5.195978 4.519337 2.549636 3.733242 6.471797 6.806661 4.201382 3.550650 6.635523 6.533384 4.856146 4.310626 0.000000 4.521366 5.994568 6.812490 5.929524 6.863904 5.430723 6.256156 6.120963 3.893487 6.468646 5.514134 6.114874 3.400847 3.400378 5.608183 4.900593 2.154721 2.154901 5.413893 1.084082 5.114900 4.314704 6.721586 4.427214 7.275213 6.112576 6.007461 7.185631 6.833577 7.393744 4.285861 4.281862 6.366858 5.215205 2.487131 2.486678 4.926485 0.000000 2.872527 6.852984 6.671685 7.052788 7.766588 5.957287 5.265817 7.094376 5.314594 4.679385 3.415368 6.897752 6.089152 4.366827 2.157450 3.870838 6.054344 4.313761 7.063724 5.233056 1.082767 3.406614 6.782991 2.153769 6.182693 4.750381 7.803890 7.701881 5.519245 4.795399 6.963995 4.036559 2.473843 4.954911 6.909349 3.938985 7.471014 5.581775 0.000000 2.870193 7.294802 7.860263 8.173625 5.906623 5.376620 5.525334 6.833224 4.427922 4.687527 3.413633 5.507173 4.170496 4.446210 3.869915 2.157082 3.905045 4.194906 7.500027 3.912660 3.406845 1.082537 8.329707 2.153038 6.513013 5.779087 7.068438 7.571753 4.724361 5.448520 4.628975 5.065085 4.954758 2.473296 4.205036 4.673954 7.376550 4.213318 4.298502 0.000000 8.943006 3.135360 2.098991 2.154175 7.656138 5.197404 4.997168 4.483954 5.417870 6.273841 6.603148 6.566339 6.621429 4.758480 6.251962 7.576296 7.195110 5.528038 3.140489 6.724688 6.916826 8.143447 1.078866 7.821486 5.117940 4.105452 5.173619 4.717614 7.143452 6.415498 7.308491 3.941026 5.707913 8.074401 8.204288 5.429889 4.169554 7.459363 6.954064 9.000454 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483472 0.1687334 0.1552334 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= 638 RedAO= T EigKep= 1.02D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.98D-07 NBFU= 635 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= 656 655 656 656 656 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77900680229 -1413.77900680 1 1.408486637430e+03 -7.629210809968e+03 2.645988852948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. PT636.100S Tue Jul 13 17:07:50 2021 GINC-CIBELES02 PAULAPLA 13-Jul-2021 0 Wavefunction fenbuconazoleCONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7790068 RMSD=3.398e-09 Dipole=-0.6628065,-0.0756491,0.1257234 Quadrupole=-5.4439834,-10.6621915,16.106175,3.4350107,-0.7946473,-4.9279871 PG=C01 [X(C19H17Cl1N4)] 0 4.802300316 1.2501756831 0.420679371 0 -3.352497247 0.5822878408 0.1325899617 0 -3.5598168497 0.7999259665 1.4629581739 0 -3.4663865206 2.7631657942 0.3421858822 0 -1.6048736265 -3.5446597823 -1.497853091 0 -1.6297763537 -1.2318941197 -0.2586867561 0 -1.3157845551 -1.5343752454 1.2405972664 0 -3.119080818 -0.7401127448 -0.4147304384 0 -0.684393372 -0.2235051462 -0.9319211045 0 0.0014604031 -2.2804469457 1.5382572788 0 1.2519856239 -1.4678967263 1.2989543887 0 -1.5970039393 -2.5176228253 -0.9696869184 0 -0.2683915016 -0.3901644826 -2.255728483 0 -0.2712084984 0.9181455789 -0.2368045778 0 1.6300842288 -0.4702358409 2.2037379251 0 2.0170118563 -1.6417146538 0.142499447 0 0.5683061565 0.5458142242 -2.8626762625 0 0.5669048516 1.8516455763 -0.8407260526 0 -3.2894861062 1.763189897 -0.5095180461 0 0.9956258566 1.6674045452 -2.1547127337 0 2.7201065137 0.3592826459 1.9522096681 0 3.1096875313 -0.8218268033 -0.1322348916 0 -3.6216451165 2.1171675066 1.5326567537 0 3.438862677 0.177864524 0.7753795096 0 -2.1422107876 -2.1410712549 1.6188682494 0 -1.3421300564 -0.5948376713 1.7915331534 0 -3.3686130093 -0.6964229958 -1.4740031326 0 -3.7899708669 -1.4411340772 0.0804778437 0 0.0428340648 -3.2050683013 0.9562945196 0 -0.0399456897 -2.5729674258 2.5913256943 0 -0.5801953329 -1.2607160233 -2.8209766817 0 -0.5827956659 1.0800571175 0.7862733358 0 1.0513160663 -0.3203510646 3.1090844391 0 1.7381865361 -2.4064238586 -0.5737392801 0 0.8902703707 0.3906526768 -3.8862094414 0 0.8905818928 2.7194357901 -0.2776051422 0 -3.1257745004 1.8397146407 -1.5723898506 0 1.656438599 2.3897377721 -2.6203242043 0 2.9963851606 1.1382178094 2.6517205479 0 3.6820323709 -0.9506201853 -1.0420257759 0 -3.793657132 2.6282652701 2.4670780644 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fenbuconazole CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 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 34.9688527 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 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 14.2400000 4.5500000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2161.0035784578 41 41 41 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 -0.0554794168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.187172 0.000000 8.438843 1.363902 0.000000 8.406336 2.193885 2.262558 0.000000 8.229404 4.769091 5.609245 6.829322 0.000000 6.927757 2.532217 3.288983 4.437870 2.623936 0.000000 6.771776 3.139449 3.245626 4.888874 3.409388 1.561390 0.000000 8.210203 1.450099 2.468133 3.600903 3.366224 1.576143 2.573488 0.000000 5.839955 2.983499 3.879551 4.275867 3.492511 1.537479 2.614741 2.542061 0.000000 6.063196 4.628194 4.709253 6.236552 3.660124 2.643748 1.542841 3.990560 3.286820 0.000000 4.556755 5.173483 5.321970 6.409394 4.505188 3.284280 2.569293 4.751064 3.205445 1.510403 0.000000 7.555165 3.729104 4.558128 5.753462 1.154914 1.469590 2.435409 2.405044 2.469263 2.983475 3.790171 0.000000 5.963706 4.020129 5.106704 5.188432 3.508760 2.559307 3.824989 3.411476 1.397605 4.247389 4.013580 2.818722 0.000000 5.126697 3.121473 3.703797 3.734768 4.825509 2.543395 3.047739 3.300281 1.399026 3.668268 3.220539 3.754911 2.405772 0.000000 4.025179 5.497597 5.394176 6.316192 5.798173 4.155761 3.276916 5.429897 3.905130 2.524311 1.398899 4.967546 4.847418 3.390983 0.000000 4.024704 5.811877 6.229465 7.036370 4.407949 3.691608 3.510680 5.244315 3.234701 2.533489 1.397450 3.881402 3.541319 3.454375 2.402245 0.000000 5.404004 4.934131 5.984738 5.609504 4.828813 3.843511 4.971302 4.608999 2.426711 5.260920 4.673502 4.201978 1.394455 2.781837 5.275252 3.989375 0.000000 4.459987 4.233241 4.841788 4.300882 5.853935 3.830456 4.397904 4.526055 2.424936 4.801404 4.008357 4.877462 2.779508 1.392328 3.973694 3.908082 2.406965 0.000000 8.161217 1.345661 2.211700 1.325385 5.655793 3.433378 4.222835 2.510886 3.303315 5.601313 5.859647 4.626187 4.100390 3.146184 6.045835 6.338566 4.679949 3.871598 0.000000 4.614921 5.031442 5.881507 5.229221 5.861713 4.346675 5.207892 5.074888 2.809488 5.496537 4.671579 5.063642 2.416927 2.417567 4.895726 4.155801 1.393477 1.394384 4.591081 0.000000 2.734009 6.343285 6.314346 6.829607 6.771200 5.132386 4.514504 6.395872 4.499830 3.811898 2.433250 5.954117 5.215317 3.748610 1.392665 2.788079 5.277136 3.829349 6.644265 4.642395 0.000000 2.732004 6.618270 7.046773 7.504798 5.613004 4.758851 4.687984 6.235707 3.923332 3.818271 2.432440 5.072474 4.013350 3.803800 2.787402 1.393426 3.972955 3.757015 6.911879 3.841347 2.427283 0.000000 8.541137 2.094871 1.320532 1.363319 6.731095 4.288667 4.328517 3.494129 4.492253 5.697889 6.054715 5.642887 5.646493 3.974176 5.892849 6.917816 6.272463 4.821556 2.099073 5.926059 6.594240 7.531294 0.000000 1.770487 6.833689 7.059833 7.386062 6.668137 5.361699 5.074925 6.727976 4.480760 4.294300 2.786591 5.972509 4.822241 3.916269 2.394143 2.394382 4.648756 3.696144 7.030995 4.095556 1.390846 1.389785 7.361055 0.000000 7.820642 3.330240 3.268544 5.237834 3.460165 2.148117 1.092771 2.655651 3.508392 2.149709 3.475065 2.672014 4.646437 4.037695 4.167010 4.441639 5.886467 5.415782 4.592333 6.212119 5.477683 5.691151 4.508742 6.102239 0.000000 6.560285 2.859946 2.640353 4.229570 4.426121 2.166099 1.089475 2.836593 2.826253 2.170406 2.781061 3.374374 4.192271 2.747753 3.003248 3.885756 5.158732 4.069212 3.827183 5.114264 4.175875 4.855006 3.552207 4.948487 1.749509 0.000000 8.610627 2.053412 3.301721 3.908562 3.350194 2.187984 3.505043 1.089144 2.778946 4.789597 5.443748 2.590309 3.211894 3.705591 6.209985 5.701895 4.355560 4.730961 2.643140 5.009753 7.065830 6.616982 4.125569 7.222591 3.627247 3.844565 0.000000 9.010328 2.070830 2.643213 4.224847 3.419152 2.196646 2.734258 1.089383 3.485998 4.147833 5.187169 2.659093 4.354758 4.248359 5.901515 5.810777 5.621806 5.538355 3.296403 6.128705 7.008993 6.930662 3.846904 7.440435 2.360439 3.104167 1.774415 0.000000 6.541300 5.152750 5.410710 6.950653 2.975417 2.857835 2.172070 4.237148 3.603323 1.093306 2.144115 2.621270 4.282247 4.303836 3.399233 2.646453 5.378641 5.392058 6.159266 5.858939 4.567738 4.033649 6.487434 4.796871 2.519031 3.070676 4.882378 4.309166 0.000000 6.540296 5.193651 5.003910 6.728554 4.484927 3.528259 2.128592 4.677264 4.283521 1.093726 2.135531 3.886940 5.320785 4.498852 2.713062 3.330924 6.312124 5.632446 6.243157 6.448104 4.077309 4.517130 5.995558 4.792374 2.356210 2.499670 5.579278 4.652751 1.754916 0.000000 6.766400 4.450379 5.610391 5.875995 2.831434 2.769076 4.136709 3.536522 2.157590 4.514543 4.513717 2.457842 1.083784 3.394239 5.545985 3.958893 2.141109 3.863163 4.671949 3.391314 6.024923 4.586632 6.294016 5.581767 4.788229 4.722201 3.147704 4.330548 4.293769 5.595256 0.000000 5.400172 2.889000 3.065784 3.368258 5.258316 2.744673 2.752987 3.344872 2.159118 3.492824 3.181404 4.129808 3.393255 1.081661 3.051139 3.818571 3.863326 2.136419 3.077648 3.389069 3.576043 4.253851 3.296558 4.121627 3.674324 2.095807 4.003187 4.140112 4.333892 4.110655 4.300172 0.000000 4.874829 5.391461 5.022678 6.129718 6.218954 4.400119 3.250887 5.475918 4.399067 2.722438 2.152603 5.336476 5.525190 3.804986 1.084938 3.388096 6.053550 4.533567 6.023121 5.626885 2.141290 3.872276 5.501199 3.375615 3.966659 2.745882 6.378236 5.819508 3.738066 2.556014 6.221876 3.166531 0.000000 4.873231 5.945280 6.519023 7.392642 3.650427 3.580775 3.657735 5.137599 3.280598 2.737265 2.150397 3.360452 3.304655 3.899225 3.387461 1.084215 3.914532 4.424290 6.532021 4.432488 3.872172 2.141702 7.323085 3.375051 4.464910 4.285406 5.460218 5.649806 2.419309 3.634161 3.426021 4.403651 4.287969 0.000000 5.881501 5.847098 6.970249 6.518328 5.236093 4.705551 5.903944 5.422610 3.403612 6.111432 5.520051 4.811518 2.147240 3.865933 6.194829 4.650866 1.084138 3.393234 5.545833 2.153898 6.118531 4.526394 7.259638 5.317049 6.775799 6.179932 5.013837 6.402711 6.090747 7.183788 2.454386 4.947454 7.033178 4.417585 0.000000 4.236492 4.768583 5.149770 4.401048 6.852386 4.686744 5.026719 5.297610 3.401408 5.393211 4.488865 5.838993 3.863393 2.143844 4.108276 4.523822 3.392799 1.083943 4.294317 2.154376 3.726870 4.181639 4.898976 3.749946 6.034813 4.500083 5.589293 6.272650 6.110723 6.091484 4.947073 2.447497 4.553659 5.203899 4.294794 0.000000 8.195990 2.130606 3.237729 2.152761 5.595550 3.660411 4.751152 2.827672 3.259972 6.035848 6.192713 4.656907 3.688353 3.283538 6.497169 6.442783 4.121316 3.764486 1.078125 4.165901 6.984898 6.931005 3.156609 7.167163 5.195978 4.519337 2.549636 3.733242 6.471797 6.806661 4.201382 3.550650 6.635523 6.533384 4.856146 4.310626 0.000000 4.521366 5.994568 6.812490 5.929524 6.863904 5.430723 6.256156 6.120963 3.893487 6.468646 5.514134 6.114874 3.400847 3.400378 5.608183 4.900593 2.154721 2.154901 5.413893 1.084082 5.114900 4.314704 6.721586 4.427214 7.275213 6.112576 6.007461 7.185631 6.833577 7.393744 4.285861 4.281862 6.366858 5.215205 2.487131 2.486678 4.926485 0.000000 2.872527 6.852984 6.671685 7.052788 7.766588 5.957287 5.265817 7.094376 5.314594 4.679385 3.415368 6.897752 6.089152 4.366827 2.157450 3.870838 6.054344 4.313761 7.063724 5.233056 1.082767 3.406614 6.782991 2.153769 6.182693 4.750381 7.803890 7.701881 5.519245 4.795399 6.963995 4.036559 2.473843 4.954911 6.909349 3.938985 7.471014 5.581775 0.000000 2.870193 7.294802 7.860263 8.173625 5.906623 5.376620 5.525334 6.833224 4.427922 4.687527 3.413633 5.507173 4.170496 4.446210 3.869915 2.157082 3.905045 4.194906 7.500027 3.912660 3.406845 1.082537 8.329707 2.153038 6.513013 5.779087 7.068438 7.571753 4.724361 5.448520 4.628975 5.065085 4.954758 2.473296 4.205036 4.673954 7.376550 4.213318 4.298502 0.000000 8.943006 3.135360 2.098991 2.154175 7.656138 5.197404 4.997168 4.483954 5.417870 6.273841 6.603148 6.566339 6.621429 4.758480 6.251962 7.576296 7.195110 5.528038 3.140489 6.724688 6.916826 8.143447 1.078866 7.821486 5.117940 4.105452 5.173619 4.717614 7.143452 6.415498 7.308491 3.941026 5.707913 8.074401 8.204288 5.429889 4.169554 7.459363 6.954064 9.000454 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483472 0.1687334 0.1552334 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= 638 RedAO= T EigKep= 1.02D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.98D-07 NBFU= 635 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= 656 655 656 656 656 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77900680228 -1413.77900680 1 1.408486637430e+03 -7.629210809968e+03 2.645988852948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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 4.8845 253.83 0.0034 0.000 85 90 0.10863 85 91 0.12023 87 89 -0.11171 87 90 -0.15905 88 89 0.58349 88 90 -0.26367 -1413.59950449 2 Singlet-A 5.1042 242.91 0.0188 0.000 86 90 -0.13737 87 89 0.22134 87 91 -0.12735 87 92 -0.10373 88 89 0.24056 88 90 0.49720 88 93 -0.24562 3 Singlet-A 5.2305 237.04 0.0015 0.000 85 89 -0.13171 86 90 0.18271 87 91 0.18095 88 89 0.21566 88 90 0.25737 88 91 -0.23990 88 92 -0.20372 88 93 0.40389 4 Singlet-A 5.3903 230.02 0.1006 0.000 85 89 -0.15587 88 90 0.21670 88 91 0.61247 88 93 0.10029 5 Singlet-A 5.4619 227.00 0.0140 0.000 86 89 -0.11083 88 92 0.64615 88 93 0.16423 6 Singlet-A 5.4946 225.65 0.0176 0.000 86 90 -0.20730 86 93 0.20046 87 89 0.40998 87 90 0.23590 88 89 0.10619 88 90 -0.18754 88 93 0.32968 7 Singlet-A 5.6189 220.66 0.0020 0.000 86 89 -0.37250 86 90 0.20319 87 89 0.40881 87 90 -0.20183 87 91 0.17245 87 92 0.10968 88 93 -0.19009 8 Singlet-A 5.6794 218.31 0.0293 0.000 85 89 -0.13441 86 89 -0.22110 86 90 0.14928 86 91 -0.12120 87 89 -0.14097 87 90 0.52666 87 91 0.12463 87 93 0.10386 88 89 0.12093 88 93 -0.14838 9 Singlet-A 5.7154 216.93 0.0004 0.000 86 90 -0.13321 88 94 0.49979 88 95 -0.39578 88 97 0.14594 10 Singlet-A 5.8005 213.75 0.0122 0.000 85 90 0.26534 85 91 0.18963 85 92 0.11598 86 89 0.37794 86 90 0.23304 86 93 -0.13244 87 89 0.15005 87 90 0.13861 87 91 0.23661 87 92 0.17939 PT34905.800S Tue Jul 13 17:44:18 2021 GINC-CIBELES02 PAULAPLA 13-Jul-2021 0 Electronic spectrum fenbuconazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7790068 RMSD=3.419e-09 PG=C01 [X(C19H17Cl1N4)] 0 4.802300316 1.2501756831 0.420679371 0 -3.352497247 0.5822878408 0.1325899617 0 -3.5598168497 0.7999259665 1.4629581739 0 -3.4663865206 2.7631657942 0.3421858822 0 -1.6048736265 -3.5446597823 -1.497853091 0 -1.6297763537 -1.2318941197 -0.2586867561 0 -1.3157845551 -1.5343752454 1.2405972664 0 -3.119080818 -0.7401127448 -0.4147304384 0 -0.684393372 -0.2235051462 -0.9319211045 0 0.0014604031 -2.2804469457 1.5382572788 0 1.2519856239 -1.4678967263 1.2989543887 0 -1.5970039393 -2.5176228253 -0.9696869184 0 -0.2683915016 -0.3901644826 -2.255728483 0 -0.2712084984 0.9181455789 -0.2368045778 0 1.6300842288 -0.4702358409 2.2037379251 0 2.0170118563 -1.6417146538 0.142499447 0 0.5683061565 0.5458142242 -2.8626762625 0 0.5669048516 1.8516455763 -0.8407260526 0 -3.2894861062 1.763189897 -0.5095180461 0 0.9956258566 1.6674045452 -2.1547127337 0 2.7201065137 0.3592826459 1.9522096681 0 3.1096875313 -0.8218268033 -0.1322348916 0 -3.6216451165 2.1171675066 1.5326567537 0 3.438862677 0.177864524 0.7753795096 0 -2.1422107876 -2.1410712549 1.6188682494 0 -1.3421300564 -0.5948376713 1.7915331534 0 -3.3686130093 -0.6964229958 -1.4740031326 0 -3.7899708669 -1.4411340772 0.0804778437 0 0.0428340648 -3.2050683013 0.9562945196 0 -0.0399456897 -2.5729674258 2.5913256943 0 -0.5801953329 -1.2607160233 -2.8209766817 0 -0.5827956659 1.0800571175 0.7862733358 0 1.0513160663 -0.3203510646 3.1090844391 0 1.7381865361 -2.4064238586 -0.5737392801 0 0.8902703707 0.3906526768 -3.8862094414 0 0.8905818928 2.7194357901 -0.2776051422 0 -3.1257745004 1.8397146407 -1.5723898506 0 1.656438599 2.3897377721 -2.6203242043 0 2.9963851606 1.1382178094 2.6517205479 0 3.6820323709 -0.9506201853 -1.0420257759 0 -3.793657132 2.6282652701 2.4670780644 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF1/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenbuconazole CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 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 34.9688527 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 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 14.2400000 4.5500000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1241 A 1097 A 1097 1596 1241 88 88 2161.0035784578 41 41 41 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 -0.0554794168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.187172 0.000000 8.438843 1.363902 0.000000 8.406336 2.193885 2.262558 0.000000 8.229404 4.769091 5.609245 6.829322 0.000000 6.927757 2.532217 3.288983 4.437870 2.623936 0.000000 6.771776 3.139449 3.245626 4.888874 3.409388 1.561390 0.000000 8.210203 1.450099 2.468133 3.600903 3.366224 1.576143 2.573488 0.000000 5.839955 2.983499 3.879551 4.275867 3.492511 1.537479 2.614741 2.542061 0.000000 6.063196 4.628194 4.709253 6.236552 3.660124 2.643748 1.542841 3.990560 3.286820 0.000000 4.556755 5.173483 5.321970 6.409394 4.505188 3.284280 2.569293 4.751064 3.205445 1.510403 0.000000 7.555165 3.729104 4.558128 5.753462 1.154914 1.469590 2.435409 2.405044 2.469263 2.983475 3.790171 0.000000 5.963706 4.020129 5.106704 5.188432 3.508760 2.559307 3.824989 3.411476 1.397605 4.247389 4.013580 2.818722 0.000000 5.126697 3.121473 3.703797 3.734768 4.825509 2.543395 3.047739 3.300281 1.399026 3.668268 3.220539 3.754911 2.405772 0.000000 4.025179 5.497597 5.394176 6.316192 5.798173 4.155761 3.276916 5.429897 3.905130 2.524311 1.398899 4.967546 4.847418 3.390983 0.000000 4.024704 5.811877 6.229465 7.036370 4.407949 3.691608 3.510680 5.244315 3.234701 2.533489 1.397450 3.881402 3.541319 3.454375 2.402245 0.000000 5.404004 4.934131 5.984738 5.609504 4.828813 3.843511 4.971302 4.608999 2.426711 5.260920 4.673502 4.201978 1.394455 2.781837 5.275252 3.989375 0.000000 4.459987 4.233241 4.841788 4.300882 5.853935 3.830456 4.397904 4.526055 2.424936 4.801404 4.008357 4.877462 2.779508 1.392328 3.973694 3.908082 2.406965 0.000000 8.161217 1.345661 2.211700 1.325385 5.655793 3.433378 4.222835 2.510886 3.303315 5.601313 5.859647 4.626187 4.100390 3.146184 6.045835 6.338566 4.679949 3.871598 0.000000 4.614921 5.031442 5.881507 5.229221 5.861713 4.346675 5.207892 5.074888 2.809488 5.496537 4.671579 5.063642 2.416927 2.417567 4.895726 4.155801 1.393477 1.394384 4.591081 0.000000 2.734009 6.343285 6.314346 6.829607 6.771200 5.132386 4.514504 6.395872 4.499830 3.811898 2.433250 5.954117 5.215317 3.748610 1.392665 2.788079 5.277136 3.829349 6.644265 4.642395 0.000000 2.732004 6.618270 7.046773 7.504798 5.613004 4.758851 4.687984 6.235707 3.923332 3.818271 2.432440 5.072474 4.013350 3.803800 2.787402 1.393426 3.972955 3.757015 6.911879 3.841347 2.427283 0.000000 8.541137 2.094871 1.320532 1.363319 6.731095 4.288667 4.328517 3.494129 4.492253 5.697889 6.054715 5.642887 5.646493 3.974176 5.892849 6.917816 6.272463 4.821556 2.099073 5.926059 6.594240 7.531294 0.000000 1.770487 6.833689 7.059833 7.386062 6.668137 5.361699 5.074925 6.727976 4.480760 4.294300 2.786591 5.972509 4.822241 3.916269 2.394143 2.394382 4.648756 3.696144 7.030995 4.095556 1.390846 1.389785 7.361055 0.000000 7.820642 3.330240 3.268544 5.237834 3.460165 2.148117 1.092771 2.655651 3.508392 2.149709 3.475065 2.672014 4.646437 4.037695 4.167010 4.441639 5.886467 5.415782 4.592333 6.212119 5.477683 5.691151 4.508742 6.102239 0.000000 6.560285 2.859946 2.640353 4.229570 4.426121 2.166099 1.089475 2.836593 2.826253 2.170406 2.781061 3.374374 4.192271 2.747753 3.003248 3.885756 5.158732 4.069212 3.827183 5.114264 4.175875 4.855006 3.552207 4.948487 1.749509 0.000000 8.610627 2.053412 3.301721 3.908562 3.350194 2.187984 3.505043 1.089144 2.778946 4.789597 5.443748 2.590309 3.211894 3.705591 6.209985 5.701895 4.355560 4.730961 2.643140 5.009753 7.065830 6.616982 4.125569 7.222591 3.627247 3.844565 0.000000 9.010328 2.070830 2.643213 4.224847 3.419152 2.196646 2.734258 1.089383 3.485998 4.147833 5.187169 2.659093 4.354758 4.248359 5.901515 5.810777 5.621806 5.538355 3.296403 6.128705 7.008993 6.930662 3.846904 7.440435 2.360439 3.104167 1.774415 0.000000 6.541300 5.152750 5.410710 6.950653 2.975417 2.857835 2.172070 4.237148 3.603323 1.093306 2.144115 2.621270 4.282247 4.303836 3.399233 2.646453 5.378641 5.392058 6.159266 5.858939 4.567738 4.033649 6.487434 4.796871 2.519031 3.070676 4.882378 4.309166 0.000000 6.540296 5.193651 5.003910 6.728554 4.484927 3.528259 2.128592 4.677264 4.283521 1.093726 2.135531 3.886940 5.320785 4.498852 2.713062 3.330924 6.312124 5.632446 6.243157 6.448104 4.077309 4.517130 5.995558 4.792374 2.356210 2.499670 5.579278 4.652751 1.754916 0.000000 6.766400 4.450379 5.610391 5.875995 2.831434 2.769076 4.136709 3.536522 2.157590 4.514543 4.513717 2.457842 1.083784 3.394239 5.545985 3.958893 2.141109 3.863163 4.671949 3.391314 6.024923 4.586632 6.294016 5.581767 4.788229 4.722201 3.147704 4.330548 4.293769 5.595256 0.000000 5.400172 2.889000 3.065784 3.368258 5.258316 2.744673 2.752987 3.344872 2.159118 3.492824 3.181404 4.129808 3.393255 1.081661 3.051139 3.818571 3.863326 2.136419 3.077648 3.389069 3.576043 4.253851 3.296558 4.121627 3.674324 2.095807 4.003187 4.140112 4.333892 4.110655 4.300172 0.000000 4.874829 5.391461 5.022678 6.129718 6.218954 4.400119 3.250887 5.475918 4.399067 2.722438 2.152603 5.336476 5.525190 3.804986 1.084938 3.388096 6.053550 4.533567 6.023121 5.626885 2.141290 3.872276 5.501199 3.375615 3.966659 2.745882 6.378236 5.819508 3.738066 2.556014 6.221876 3.166531 0.000000 4.873231 5.945280 6.519023 7.392642 3.650427 3.580775 3.657735 5.137599 3.280598 2.737265 2.150397 3.360452 3.304655 3.899225 3.387461 1.084215 3.914532 4.424290 6.532021 4.432488 3.872172 2.141702 7.323085 3.375051 4.464910 4.285406 5.460218 5.649806 2.419309 3.634161 3.426021 4.403651 4.287969 0.000000 5.881501 5.847098 6.970249 6.518328 5.236093 4.705551 5.903944 5.422610 3.403612 6.111432 5.520051 4.811518 2.147240 3.865933 6.194829 4.650866 1.084138 3.393234 5.545833 2.153898 6.118531 4.526394 7.259638 5.317049 6.775799 6.179932 5.013837 6.402711 6.090747 7.183788 2.454386 4.947454 7.033178 4.417585 0.000000 4.236492 4.768583 5.149770 4.401048 6.852386 4.686744 5.026719 5.297610 3.401408 5.393211 4.488865 5.838993 3.863393 2.143844 4.108276 4.523822 3.392799 1.083943 4.294317 2.154376 3.726870 4.181639 4.898976 3.749946 6.034813 4.500083 5.589293 6.272650 6.110723 6.091484 4.947073 2.447497 4.553659 5.203899 4.294794 0.000000 8.195990 2.130606 3.237729 2.152761 5.595550 3.660411 4.751152 2.827672 3.259972 6.035848 6.192713 4.656907 3.688353 3.283538 6.497169 6.442783 4.121316 3.764486 1.078125 4.165901 6.984898 6.931005 3.156609 7.167163 5.195978 4.519337 2.549636 3.733242 6.471797 6.806661 4.201382 3.550650 6.635523 6.533384 4.856146 4.310626 0.000000 4.521366 5.994568 6.812490 5.929524 6.863904 5.430723 6.256156 6.120963 3.893487 6.468646 5.514134 6.114874 3.400847 3.400378 5.608183 4.900593 2.154721 2.154901 5.413893 1.084082 5.114900 4.314704 6.721586 4.427214 7.275213 6.112576 6.007461 7.185631 6.833577 7.393744 4.285861 4.281862 6.366858 5.215205 2.487131 2.486678 4.926485 0.000000 2.872527 6.852984 6.671685 7.052788 7.766588 5.957287 5.265817 7.094376 5.314594 4.679385 3.415368 6.897752 6.089152 4.366827 2.157450 3.870838 6.054344 4.313761 7.063724 5.233056 1.082767 3.406614 6.782991 2.153769 6.182693 4.750381 7.803890 7.701881 5.519245 4.795399 6.963995 4.036559 2.473843 4.954911 6.909349 3.938985 7.471014 5.581775 0.000000 2.870193 7.294802 7.860263 8.173625 5.906623 5.376620 5.525334 6.833224 4.427922 4.687527 3.413633 5.507173 4.170496 4.446210 3.869915 2.157082 3.905045 4.194906 7.500027 3.912660 3.406845 1.082537 8.329707 2.153038 6.513013 5.779087 7.068438 7.571753 4.724361 5.448520 4.628975 5.065085 4.954758 2.473296 4.205036 4.673954 7.376550 4.213318 4.298502 0.000000 8.943006 3.135360 2.098991 2.154175 7.656138 5.197404 4.997168 4.483954 5.417870 6.273841 6.603148 6.566339 6.621429 4.758480 6.251962 7.576296 7.195110 5.528038 3.140489 6.724688 6.916826 8.143447 1.078866 7.821486 5.117940 4.105452 5.173619 4.717614 7.143452 6.415498 7.308491 3.941026 5.707913 8.074401 8.204288 5.429889 4.169554 7.459363 6.954064 9.000454 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483472 0.1687334 0.1552334 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= 1097 RedAO= T EigKep= 1.03D-06 NBF= 1097 NBsUse= 1091 1.00D-06 EigRej= 8.59D-07 NBFU= 1091 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= 1222 1222 1222 1222 1222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78376299262 -1413.84778128031 -0.064018287686 -1413.84776606895 0.000015211353 -1413.84807287998 -0.000306811027 -1413.84810889711 -0.000036017131 -1413.84811367367 -0.000004776562 -1413.84811449746 -0.000000823788 -1413.84811454709 -0.000000049630 -1413.84811455388 -0.000000006795 -1413.84811455431 -0.000000000423 -1413.84811455448 -0.000000000169 -1413.84811455433 0.000000000145 -1413.84811455 12 1.408176127896e+03 -7.629288029696e+03 2.646307474458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 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. PT29648S Tue Jul 13 18:15:15 2021 GINC-CIBELES02 PAULAPLA 13-Jul-2021 0 Single Point fenbuconazole CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8481146 RMSD=4.522e-09 Dipole=-0.6626502,-0.0572609,0.1432234 Quadrupole=-5.2658383,-10.6588799,15.9247182,3.1392523,-0.7257148,-5.0858175 PG=C01 [X(C19H17Cl1N4)] 0 4.802300316 1.2501756831 0.420679371 0 -3.352497247 0.5822878408 0.1325899617 0 -3.5598168497 0.7999259665 1.4629581739 0 -3.4663865206 2.7631657942 0.3421858822 0 -1.6048736265 -3.5446597823 -1.497853091 0 -1.6297763537 -1.2318941197 -0.2586867561 0 -1.3157845551 -1.5343752454 1.2405972664 0 -3.119080818 -0.7401127448 -0.4147304384 0 -0.684393372 -0.2235051462 -0.9319211045 0 0.0014604031 -2.2804469457 1.5382572788 0 1.2519856239 -1.4678967263 1.2989543887 0 -1.5970039393 -2.5176228253 -0.9696869184 0 -0.2683915016 -0.3901644826 -2.255728483 0 -0.2712084984 0.9181455789 -0.2368045778 0 1.6300842288 -0.4702358409 2.2037379251 0 2.0170118563 -1.6417146538 0.142499447 0 0.5683061565 0.5458142242 -2.8626762625 0 0.5669048516 1.8516455763 -0.8407260526 0 -3.2894861062 1.763189897 -0.5095180461 0 0.9956258566 1.6674045452 -2.1547127337 0 2.7201065137 0.3592826459 1.9522096681 0 3.1096875313 -0.8218268033 -0.1322348916 0 -3.6216451165 2.1171675066 1.5326567537 0 3.438862677 0.177864524 0.7753795096 0 -2.1422107876 -2.1410712549 1.6188682494 0 -1.3421300564 -0.5948376713 1.7915331534 0 -3.3686130093 -0.6964229958 -1.4740031326 0 -3.7899708669 -1.4411340772 0.0804778437 0 0.0428340648 -3.2050683013 0.9562945196 0 -0.0399456897 -2.5729674258 2.5913256943 0 -0.5801953329 -1.2607160233 -2.8209766817 0 -0.5827956659 1.0800571175 0.7862733358 0 1.0513160663 -0.3203510646 3.1090844391 0 1.7381865361 -2.4064238586 -0.5737392801 0 0.8902703707 0.3906526768 -3.8862094414 0 0.8905818928 2.7194357901 -0.2776051422 0 -3.1257745004 1.8397146407 -1.5723898506 0 1.656438599 2.3897377721 -2.6203242043 0 2.9963851606 1.1382178094 2.6517205479 0 3.6820323709 -0.9506201853 -1.0420257759 0 -3.793657132 2.6282652701 2.4670780644