Gaussian 16 GINC-BELVIS6 PAULAPLA Optimization tetraconazole CONF510 water EM64L-G16RevC.01 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614449/Gau-27436.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614449/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF510/opt- #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 tetraconazole CONF510 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7326 1.7276 1.3564 1.3574 1.3527 1.3511 1.4374 1.3356 1.3343 1.4429 1.3318 1.3076 1.3111 1.3448 1.5321 1.5241 1.5087 1.091 1.0882 1.0895 1.09 1.0918 1.3929 1.3941 1.3876 1.3831 1.0829 1.5276 1.3828 1.0809 1.3846 1.0807 1.0785 1.0897 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 119.3295 121.5295 109.7493 128.4163 102.2347 101.8369 111.5409 111.8319 107.3092 108.9851 107.72 109.34 111.275 108.1005 107.4816 110.3995 112.0477 107.3543 108.3483 107.7947 111.806 110.1028 111.0111 107.7269 123.2734 119.9069 116.8182 120.9559 116.8663 122.1754 122.4629 119.7017 117.8354 105.3186 112.113 108.8923 112.2728 109.5123 108.645 118.8091 120.422 120.7689 118.6658 120.2617 121.0724 110.5945 122.9973 126.3939 119.1736 119.7642 121.062 107.8017 108.3719 109.7204 108.8465 109.7433 112.2442 115.5741 121.3968 123.0271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -130.3103 110.562 -7.6567 -65.6928 52.6387 173.9125 -175.0002 -0.8389 70.2772 -51.1089 -166.7001 -102.7038 135.9101 20.3189 1.1174 179.8216 174.7636 -6.5322 0.3235 -179.1725 -0.8397 -179.4897 0.3129 179.7997 178.2078 -61.7578 57.8432 55.87 175.9044 -64.4946 -64.033 56.0014 175.6024 61.1288 178.7906 -62.0066 -174.9114 -57.2496 61.9532 -56.3829 61.2789 -179.5183 -127.0305 53.4435 109.1821 -70.3439 -8.3259 172.1481 -1.0209 179.5649 178.5187 -0.8955 -179.7011 0.313 0.743 -179.2429 -179.0496 0.9354 0.3873 -179.6277 -0.0843 179.8221 179.9019 -0.1917 176.5522 59.5674 -62.1175 61.8745 -55.1103 -176.7951 -61.0784 -178.0632 60.252 -179.8473 0.3195 0.1677 -179.6654 179.7015 -0.4663 -0.2041 179.6281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2319.5823705987 34 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.33D-07 NBFU= 586 Berny optimization. local minimum Step number 24 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00287 0.00346 0.00522 0.00619 0.00701 0.01680 0.01747 0.02066 0.02191 0.02240 0.02265 0.02294 0.02300 0.02307 0.02381 0.02631 0.02665 0.02691 0.04232 0.04766 0.05043 0.05300 0.05425 0.05784 0.05890 0.05941 0.06396 0.07056 0.08114 0.08191 0.08729 0.09784 0.11224 0.12640 0.13693 0.15411 0.15866 0.15917 0.16013 0.16024 0.16031 0.17145 0.18178 0.18783 0.18930 0.21374 0.22448 0.22647 0.23178 0.23247 0.24007 0.24156 0.24380 0.24567 0.24748 0.25084 0.25260 0.25978 0.26812 0.27999 0.30021 0.30639 0.31501 0.32482 0.33424 0.33750 0.34464 0.34662 0.34908 0.34966 0.35020 0.35146 0.35669 0.35873 0.35910 0.36139 0.36266 0.37570 0.40557 0.43528 0.44832 0.47134 0.47870 0.48340 0.49323 0.49665 0.50446 0.52691 0.54216 0.54474 0.54814 0.55798 0.57625 0.61165 0.66278 -9.43344992e-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 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 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 3.34016 3.33039 2.60501 2.60342 2.58008 2.57945 2.77051 2.52512 2.57342 2.75517 2.53823 2.49784 2.50972 2.57349 2.91482 2.88672 2.86835 2.05917 2.05694 2.05979 2.05772 2.05857 2.64443 2.64959 2.63330 2.62483 2.04771 2.90812 2.62212 2.04331 2.62677 2.04468 2.03758 2.05886 2.03862 2.04983 2.12645 1.91080 2.23719 1.79138 1.79046 1.93266 1.95035 1.87893 1.91793 1.86928 1.91244 1.94851 1.88117 1.87702 1.92229 1.93923 1.89352 1.88242 1.86553 1.91284 1.93533 1.95313 1.91224 2.15598 2.09054 2.03633 2.11538 2.02972 2.13808 2.13710 2.07836 2.06766 1.82728 1.96250 1.88932 1.96359 1.91169 1.90679 2.06558 2.10568 2.11192 2.06807 2.10615 2.10895 1.92748 2.14222 2.21344 2.07562 2.08636 2.12120 1.87653 1.89856 1.91812 1.90071 1.91788 1.95040 2.00446 2.12497 2.15374 -2.32041 1.88079 -0.19013 -1.05870 0.99938 3.12644 -3.02772 -0.01700 1.42479 -0.68848 -2.72686 -1.55964 2.61027 0.57190 0.01969 -3.13084 3.01976 -0.13076 0.00933 -3.12604 -0.01293 3.13806 0.00191 3.13716 -3.08560 -0.99642 1.10224 1.05322 -3.14078 -1.04213 -1.04753 1.04165 3.14030 1.11897 -3.12715 -0.98624 -3.00115 -0.96409 1.17682 -0.92504 1.11203 -3.03025 -2.03016 1.08256 2.10030 -1.07016 0.05089 -3.11957 -0.03080 3.11196 3.13883 -0.00159 -3.11556 0.01291 -0.00090 3.12758 -3.13942 0.00379 0.00105 -3.13892 0.00381 3.13974 -3.12474 0.01119 3.04236 1.00203 -1.11998 1.05961 -0.98072 -3.10273 -1.09845 -3.13878 1.02240 -3.13919 0.00201 0.00078 -3.14120 3.13684 -0.00437 0.00092 -3.14029 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00005 -0.00023 0.00003 0.00000 0.00007 -0.00021 0.00019 0.00001 -0.00002 0.00008 0.00008 0.00003 0.00008 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00004 0.00003 0.00003 -0.00001 -0.00005 -0.00000 -0.00002 -0.00006 -0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00000 -0.00002 -0.00016 -0.00003 0.00000 -0.00010 -0.00000 -0.00001 -0.00015 -0.00002 -0.00008 0.00024 -0.00002 0.00002 -0.00022 0.00037 -0.00011 -0.00002 -0.00008 0.00009 -0.00030 0.00041 0.00009 0.00005 -0.00020 -0.00002 -0.00015 0.00015 0.00000 -0.00005 0.00004 0.00001 0.00000 -0.00006 0.00005 0.00009 -0.00000 0.00014 -0.00012 -0.00003 -0.00007 -0.00005 0.00005 -0.00000 -0.00005 0.00009 -0.00003 0.00001 -0.00005 0.00004 -0.00004 -0.00004 0.00009 -0.00001 0.00001 -0.00001 -0.00000 -0.00005 0.00005 -0.00000 0.00002 -0.00002 -0.00476 -0.00489 -0.00514 0.00134 0.00138 0.00122 0.00052 -0.00040 -0.00392 -0.00399 -0.00423 -0.00282 -0.00290 -0.00314 0.00029 0.00013 -0.00070 -0.00086 0.00039 0.00015 -0.00005 0.00012 -0.00023 0.00002 -0.00015 0.00016 0.00020 -0.00034 -0.00003 0.00001 -0.00029 0.00001 0.00005 -0.00001 0.00034 0.00021 0.00003 0.00038 0.00024 0.00017 0.00052 0.00039 -0.00188 -0.00186 -0.00184 -0.00183 -0.00198 -0.00196 -0.00075 -0.00049 -0.00077 -0.00051 0.00047 0.00035 0.00049 0.00037 0.00035 0.00028 0.00010 0.00004 -0.00006 -0.00008 0.00006 0.00004 -0.00078 -0.00077 -0.00074 -0.00094 -0.00094 -0.00090 -0.00073 -0.00073 -0.00070 0.00033 0.00036 0.00040 0.00042 -0.00035 -0.00037 -0.00033 -0.00036 -0.00000 -0.00004 0.00023 -0.00005 -0.00000 -0.00007 0.00020 -0.00018 -0.00001 0.00002 -0.00008 -0.00008 -0.00002 -0.00007 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00004 -0.00003 -0.00003 0.00001 0.00005 0.00001 0.00002 0.00007 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00016 0.00002 -0.00000 0.00010 0.00001 0.00002 0.00016 0.00001 0.00007 -0.00023 0.00001 -0.00002 0.00023 -0.00038 0.00011 0.00002 0.00009 -0.00009 0.00030 -0.00042 -0.00008 -0.00006 0.00021 0.00002 0.00015 -0.00015 -0.00000 0.00004 -0.00003 -0.00001 -0.00000 0.00005 -0.00005 -0.00009 -0.00000 -0.00012 0.00012 0.00003 0.00005 0.00005 -0.00005 0.00001 0.00005 -0.00009 0.00004 -0.00001 0.00005 -0.00004 0.00004 0.00004 -0.00008 0.00001 -0.00002 0.00000 0.00001 0.00005 -0.00005 -0.00000 -0.00002 0.00002 0.00491 0.00505 0.00531 -0.00144 -0.00147 -0.00131 -0.00047 0.00039 0.00389 0.00398 0.00422 0.00286 0.00295 0.00319 -0.00029 -0.00014 0.00064 0.00079 -0.00039 -0.00016 0.00005 -0.00011 0.00022 -0.00001 0.00022 -0.00010 -0.00014 0.00039 0.00007 0.00003 0.00036 0.00004 -0.00000 0.00005 -0.00031 -0.00018 0.00001 -0.00034 -0.00021 -0.00013 -0.00049 -0.00035 0.00199 0.00192 0.00194 0.00188 0.00208 0.00201 0.00068 0.00041 0.00075 0.00048 -0.00041 -0.00029 -0.00047 -0.00035 -0.00035 -0.00028 -0.00008 -0.00001 0.00008 0.00009 -0.00004 -0.00002 0.00072 0.00072 0.00068 0.00087 0.00087 0.00083 0.00067 0.00066 0.00063 -0.00031 -0.00034 -0.00038 -0.00041 0.00032 0.00035 0.00030 0.00033 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00015 0.00016 0.00017 -0.00009 -0.00009 -0.00010 0.00005 -0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00005 0.00005 0.00000 -0.00001 -0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00007 0.00005 0.00006 0.00005 0.00003 0.00004 0.00006 0.00004 0.00005 0.00004 0.00003 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00011 0.00007 0.00010 0.00005 0.00010 0.00005 -0.00006 -0.00008 -0.00002 -0.00003 0.00006 0.00006 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 3.34017 3.33040 2.60501 2.60341 2.58008 2.57945 2.77051 2.52513 2.57342 2.75518 2.53824 2.49785 2.50972 2.57349 2.91483 2.88672 2.86835 2.05917 2.05694 2.05979 2.05772 2.05857 2.64443 2.64959 2.63330 2.62483 2.04771 2.90812 2.62212 2.04331 2.62677 2.04468 2.03758 2.05886 2.03862 2.04984 2.12644 1.91080 2.23719 1.79139 1.79046 1.93267 1.95034 1.87893 1.91795 1.86927 1.91244 1.94852 1.88116 1.87702 1.92229 1.93924 1.89352 1.88242 1.86552 1.91285 1.93532 1.95314 1.91223 2.15598 2.09053 2.03633 2.11538 2.02973 2.13808 2.13710 2.07835 2.06767 1.82728 1.96250 1.88934 1.96359 1.91169 1.90677 2.06558 2.10568 2.11192 2.06806 2.10615 2.10896 1.92748 2.14222 2.21345 2.07561 2.08636 2.12121 1.87652 1.89855 1.91812 1.90072 1.91788 1.95041 2.00445 2.12498 2.15374 -2.32026 1.88095 -0.18996 -1.05880 0.99929 3.12635 -3.02767 -0.01701 1.42476 -0.68850 -2.72687 -1.55960 2.61032 0.57195 0.01969 -3.13085 3.01971 -0.13083 0.00933 -3.12604 -0.01292 3.13807 0.00191 3.13716 -3.08553 -0.99637 1.10229 1.05327 -3.14075 -1.04209 -1.04747 1.04170 3.14035 1.11902 -3.12711 -0.98621 -3.00111 -0.96405 1.17685 -0.92499 1.11206 -3.03022 -2.03004 1.08263 2.10040 -1.07011 0.05099 -3.11952 -0.03087 3.11188 3.13881 -0.00162 -3.11550 0.01297 -0.00088 3.12759 -3.13942 0.00380 0.00107 -3.13890 0.00382 3.13975 -3.12473 0.01120 3.04230 1.00198 -1.12004 1.05954 -0.98079 -3.10280 -1.09852 -3.13884 1.02233 -3.13917 0.00203 0.00079 -3.14119 3.13680 -0.00440 0.00089 -3.14031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000447 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.186246e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7675 1.7624 1.3785 1.3777 1.3653 1.365 1.4661 1.3362 1.3618 1.458 1.3432 1.3218 1.3281 1.3618 1.5425 1.5276 1.5179 1.0897 1.0885 1.09 1.0889 1.0893 1.3994 1.4021 1.3935 1.389 1.0836 1.5389 1.3876 1.0813 1.39 1.082 1.0782 1.0895 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.4467 121.8367 109.4808 128.1815 102.6387 102.5857 110.7332 111.7469 107.6549 109.8894 107.1018 109.5748 111.6416 107.7831 107.5452 110.1392 111.1096 108.4908 107.8545 106.8868 109.5977 110.8861 111.906 109.563 123.5286 119.779 116.6731 121.2025 116.2946 122.5029 122.4466 119.081 118.4683 104.6954 112.4432 108.2503 112.5054 109.5317 109.2509 118.3492 120.6467 121.0041 118.4918 120.6734 120.8341 110.4366 122.7401 126.821 118.9242 119.5397 121.5361 107.517 108.7793 109.9001 108.9028 109.8865 111.7498 114.8469 121.7521 123.4 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -132.9496 107.7615 -10.8935 -60.6591 57.2604 179.1321 -173.4758 -0.9743 81.6344 -39.4473 -156.2374 -89.3609 149.5574 32.7673 1.1279 -179.3841 173.0198 -7.4923 0.5344 -179.1087 -0.7406 179.7974 0.1095 179.7459 -176.7919 -57.0905 63.1535 60.3452 -179.9534 -59.7094 -60.0192 59.6822 179.9262 64.1124 -179.1723 -56.5072 -171.9535 -55.2381 67.4269 -53.0009 63.7144 -173.6205 -116.3196 62.0264 120.3385 -61.3156 2.9156 -178.7385 -1.7648 178.3024 179.8417 -0.091 -178.5085 0.7399 -0.0515 179.1969 -179.8755 0.217 0.0603 -179.8471 0.2182 179.8938 -179.0346 0.641 174.3146 57.4123 -64.1699 60.7111 -56.1911 -177.7733 -62.9365 -179.8388 58.5791 -179.8624 0.1154 0.0446 -179.9775 179.7276 -0.2502 0.0526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0412299835 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.338253 0.000000 6.690066 9.181498 0.000000 6.621783 8.798151 2.157528 0.000000 6.867639 10.401795 3.508722 2.744432 0.000000 8.259357 11.269279 2.719398 2.691554 2.184655 0.000000 4.818857 8.085728 2.233244 2.236185 2.710601 3.491139 0.000000 4.293249 6.554062 6.144391 4.707353 5.063901 6.717993 4.237727 0.000000 4.092939 7.155308 6.832906 5.564682 5.302760 7.212064 4.725814 1.334342 0.000000 5.194927 6.434331 8.278242 6.771732 7.105196 8.819445 6.389938 2.172802 2.244200 0.000000 3.119970 6.031688 4.301976 3.634596 4.431981 5.670609 2.401673 2.456335 3.083437 4.373774 0.000000 4.305905 6.732022 4.710866 3.326754 4.022626 5.450507 2.908870 1.442924 2.424082 3.575150 1.532085 0.000000 4.009041 6.680454 2.890803 2.785916 4.019386 4.725700 1.437372 3.803597 4.489618 5.815342 1.524069 2.526804 0.000000 2.724787 4.523443 5.311605 4.753640 5.918116 7.012317 3.723172 2.916067 3.619646 4.236166 1.508732 2.518488 2.468837 0.000000 1.732571 3.974247 6.336587 6.028474 6.919087 8.113830 4.677644 3.721293 4.039392 4.585915 2.553854 3.668010 3.493090 1.392856 0.000000 3.992146 3.975546 5.615781 4.875577 6.561840 7.404700 4.438320 3.412278 4.424027 4.456545 2.513425 3.021344 3.107056 1.394128 2.373981 0.000000 6.129843 8.970578 1.356355 1.357371 2.337991 2.343616 1.335599 5.038139 5.662052 7.200235 3.498525 3.636605 2.393862 4.749028 5.841064 5.185650 0.000000 2.664615 2.688039 7.424287 7.136966 8.249511 9.353098 5.950288 4.704272 5.067997 5.092098 3.833050 4.810354 4.663325 2.433913 1.387611 2.761696 7.045318 0.000000 4.497360 2.697534 6.805866 6.175367 7.944224 8.731588 5.757651 4.460173 5.384074 4.976436 3.803884 4.328604 4.374115 2.434449 2.766007 1.383107 6.500126 2.409317 0.000000 4.939278 6.087688 7.132772 5.583507 6.249739 7.787195 5.387282 1.331841 2.180658 1.311057 3.430884 2.498811 4.758074 3.372885 4.072294 3.442192 6.104810 4.710467 4.170962 0.000000 3.955957 1.727604 7.615429 7.183468 8.683727 9.612326 6.391664 4.998926 5.644399 5.258919 4.304128 5.060262 5.006083 2.795868 2.384684 2.380627 7.313311 1.382754 1.384597 4.737563 0.000000 6.982172 10.336763 2.348449 2.358254 1.352719 1.351065 2.328547 5.741819 6.126827 7.882216 4.554701 4.488300 3.696469 5.959119 6.967818 6.535602 1.527648 8.256934 7.886139 6.907958 8.645374 0.000000 4.659544 7.043159 8.042189 6.681708 6.538632 8.438489 5.975967 2.056644 1.307599 1.344787 4.121723 3.446028 5.598811 4.280482 4.501518 4.889426 6.893048 5.247568 5.589954 2.061707 5.734250 7.397010 0.000000 2.545616 6.495140 4.720060 4.264862 4.414847 5.892762 2.588626 2.707746 2.830700 4.517886 1.090966 2.128873 2.127236 2.134639 2.642448 3.400691 3.857377 4.025740 4.565026 3.831720 4.795611 4.644717 3.950106 0.000000 4.876983 7.795892 4.425489 2.953611 3.039084 4.674704 2.595868 2.059596 2.651541 4.178843 2.166516 1.088220 2.790578 3.458993 4.534629 4.054451 3.174466 5.767441 5.390302 3.242543 6.107953 3.706048 3.820802 2.436548 0.000000 5.094255 6.667667 4.646741 3.015999 4.355181 5.447377 3.286420 2.052671 3.280963 3.884848 2.188008 1.089475 2.785447 2.832640 4.147863 2.812676 3.694430 5.112545 4.086016 2.623618 5.069724 4.697479 4.093075 3.055330 1.754552 0.000000 3.696715 6.505289 3.152303 3.668318 4.758619 5.313804 2.052270 4.604897 5.155259 6.495194 2.157058 3.471765 1.090019 2.685703 3.349738 3.426098 3.026732 4.438342 4.493832 5.523255 4.904980 4.264337 6.227383 2.466109 3.777531 3.792689 0.000000 4.798766 6.544314 2.765623 2.460605 4.420481 4.772065 2.103322 4.121803 5.050862 6.052434 2.169804 2.801240 1.091800 2.738122 3.935373 2.850949 2.505902 4.906867 4.072182 4.867155 4.946697 3.993033 6.062773 3.047725 3.180769 2.618316 1.762068 0.000000 4.869017 4.815100 5.159735 4.176795 6.142573 6.817091 4.231294 3.442193 4.641965 4.665441 2.707955 2.819426 3.034247 2.147652 3.364117 1.082922 4.726207 3.844364 2.117651 3.472680 3.352215 6.097120 5.180152 3.753813 3.769434 2.244151 3.591912 2.474390 0.000000 2.786352 2.837695 8.273466 8.104383 9.051140 10.214793 6.756938 5.510741 5.674653 5.696943 4.700446 5.722808 5.531481 3.408935 2.147733 3.842580 7.914500 1.080896 3.390501 5.512209 2.146989 9.067924 5.752663 4.705107 6.630576 6.116195 5.189399 5.869101 4.925255 0.000000 5.577990 2.858246 7.261828 6.545761 8.547428 9.179535 6.449528 5.134421 6.168894 5.510987 4.655214 4.988360 5.090405 3.407632 3.846645 2.141820 7.031526 3.392029 1.080688 4.673410 2.151641 8.456239 6.299124 5.509502 6.036122 4.535675 5.270845 4.590864 2.433495 4.288590 0.000000 5.519490 5.801117 7.119866 5.501518 6.600869 7.898806 5.631868 2.121672 3.206952 2.135408 3.750874 2.827190 4.880847 3.507955 4.361876 3.138973 6.201935 4.829736 3.746156 1.078504 4.547561 7.140857 3.119292 4.394396 3.660477 2.520080 5.669824 4.747768 2.963964 5.723481 4.025729 0.000000 6.968318 10.700907 2.667322 3.310549 2.002983 2.001840 2.637316 6.332934 6.559909 8.470342 4.941996 5.124730 4.039885 6.334137 7.182598 7.061342 2.186630 8.492944 8.384986 7.568295 9.013420 1.089655 7.860747 4.838436 4.367888 5.482306 4.367689 4.513047 6.753441 9.215177 9.033708 7.887639 0.000000 5.041768 7.651961 8.910713 7.618956 7.205852 9.205970 6.778114 3.095450 2.083975 2.133829 4.997058 4.431158 6.474868 5.147864 5.158900 5.847040 7.741005 5.839473 6.465518 3.103637 6.446051 8.129476 1.078673 4.652715 4.697193 5.142959 7.031402 7.024658 6.213475 6.180334 7.203453 4.132310 8.512057 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3278091 0.1164924 0.1029135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395397 0.000000 6.910865 9.224418 0.000000 6.757526 8.981916 2.182160 0.000000 7.011580 10.641874 3.544229 2.768298 0.000000 8.430409 11.422986 2.717014 2.729374 2.202079 0.000000 4.975047 8.185951 2.256605 2.256720 2.762257 3.518771 0.000000 4.045348 6.664811 6.144765 4.732332 5.252344 6.858114 4.237719 0.000000 4.042441 7.521295 6.799154 5.469969 5.297707 7.193963 4.694958 1.361795 0.000000 4.629405 6.501043 8.304701 6.877241 7.315571 9.017396 6.379539 2.194005 2.261527 0.000000 3.163379 6.083910 4.282009 3.679093 4.604076 5.760843 2.419974 2.482663 3.232243 4.357342 0.000000 4.215987 6.772376 4.708989 3.355786 4.267190 5.611137 2.938843 1.457975 2.464719 3.609387 1.542454 0.000000 4.223061 6.764394 2.852076 2.823068 4.127409 4.756680 1.466093 3.822719 4.573097 5.823888 1.527589 2.526061 0.000000 2.765003 4.566952 5.296698 4.848206 6.105145 7.113015 3.761181 2.986062 3.887021 4.248008 1.517866 2.533372 2.493009 0.000000 1.767536 4.010757 6.424086 6.147867 7.091922 8.244422 4.768989 3.639058 4.214008 4.327905 2.570726 3.617755 3.607771 1.399374 0.000000 4.039025 4.014978 5.511546 4.980036 6.775919 7.491229 4.446012 3.639301 4.800630 4.732585 2.526615 3.107755 3.056242 1.402103 2.384467 0.000000 6.286955 9.081222 1.378513 1.377671 2.363288 2.364836 1.336235 5.059548 5.601110 7.251070 3.517708 3.677171 2.396016 4.791390 5.935937 5.198581 0.000000 2.692240 2.719691 7.511441 7.280746 8.436952 9.492363 6.046996 4.663947 5.295866 4.875689 3.856724 4.777559 4.772832 2.448608 1.393483 2.778641 7.150204 0.000000 4.542738 2.730143 6.729072 6.304103 8.164185 8.830124 5.786510 4.662186 5.779295 5.244230 3.822808 4.394240 4.358894 2.446417 2.776602 1.389000 6.535652 2.423870 0.000000 4.392208 5.996119 7.174982 5.739527 6.545239 8.051347 5.399324 1.343174 2.208754 1.328084 3.361500 2.520098 4.738304 3.273383 3.715645 3.602097 6.194595 4.380788 4.282835 0.000000 3.988955 1.762364 7.622371 7.323991 8.886961 9.730341 6.454044 5.078437 5.971185 5.292057 4.321652 5.069542 5.053828 2.804603 2.388181 2.388213 7.384849 1.387568 1.390029 4.613842 0.000000 7.137972 10.476499 2.365851 2.384081 1.365321 1.364984 2.347284 5.849906 6.098976 8.011841 4.637847 4.634923 3.732419 6.049400 7.085785 6.612662 1.538908 8.381540 7.973957 7.100683 8.749892 0.000000 4.377906 7.381731 8.035134 6.665746 6.595460 8.490449 5.950744 2.095076 1.321802 1.361831 4.216325 3.496995 5.666126 4.485582 4.543016 5.283376 6.872981 5.361934 6.011390 2.099188 6.026707 7.415775 0.000000 2.577279 6.552841 4.686635 4.261846 4.532209 5.940197 2.561528 2.705463 2.976364 4.433672 1.089664 2.141501 2.121294 2.144660 2.660155 3.418499 3.835738 4.051334 4.589504 3.707349 4.817831 4.682263 4.001993 0.000000 4.835973 7.838969 4.370801 2.853194 3.268127 4.791655 2.574529 2.068786 2.618147 4.231151 2.172578 1.088486 2.746049 3.473032 4.514898 4.104944 3.143877 5.758016 5.433581 3.308176 6.119517 3.821894 3.836119 2.470498 0.000000 4.987747 6.627663 4.715643 3.174144 4.707805 5.726647 3.394078 2.066862 3.300609 3.945671 2.185928 1.089993 2.809374 2.795079 4.047338 2.840979 3.837857 5.013736 4.082303 2.682796 5.003783 4.951729 4.143440 3.058803 1.767895 0.000000 4.053781 6.590602 3.077268 3.690184 4.823895 5.284237 2.064607 4.639489 5.300925 6.494711 2.169163 3.480168 1.088901 2.707748 3.531798 3.318018 2.999588 4.601164 4.431296 5.475525 4.954430 4.249159 6.333841 2.486360 3.756249 3.801137 0.000000 5.045613 6.717618 2.671017 2.453796 4.469743 4.742822 2.099400 4.142564 5.112918 6.117933 2.182177 2.764792 1.089350 2.820584 4.109925 2.858722 2.461500 5.096060 4.130993 4.902623 5.080861 3.974355 6.148138 3.046462 3.053798 2.607541 1.779541 0.000000 4.910717 4.860323 4.958750 4.254759 6.358678 6.875183 4.190053 3.757877 5.031176 5.097920 2.708133 2.958444 2.898059 2.148721 3.371440 1.083601 4.687955 3.862099 2.130355 3.833189 3.365233 6.146403 5.635826 3.759064 3.840585 2.370078 3.371652 2.346880 0.000000 2.805053 2.863878 8.408663 8.254082 9.226689 10.366093 6.873362 5.403975 5.841187 5.333682 4.725201 5.665030 5.671173 3.424259 2.155700 3.859906 8.040116 1.081274 3.405264 5.075214 2.154101 9.203083 5.762324 4.732227 6.605612 5.994173 5.411235 6.087303 4.943362 0.000000 5.624607 2.877652 7.141133 6.681414 8.784253 9.273744 6.467003 5.403157 6.606230 5.921983 4.678985 5.087526 5.048946 3.423703 3.858594 2.152538 7.055240 3.404422 1.081997 4.925562 2.155148 8.540288 6.806132 5.538474 6.101552 4.574247 5.157026 4.614216 2.457616 4.300160 0.000000 4.846528 5.413952 7.200383 5.778138 7.013374 8.286958 5.667310 2.129141 3.235116 2.154726 3.596035 2.840789 4.814988 3.214157 3.787487 3.105368 6.361626 4.224896 3.615447 1.078239 4.129282 7.427858 3.156508 4.190366 3.757836 2.604467 5.533541 4.763960 3.249615 5.020052 4.089949 0.000000 7.122192 10.774658 2.687188 3.333341 2.015879 2.015424 2.638948 6.415477 6.539328 8.542975 4.992307 5.249188 4.046024 6.375049 7.266388 7.068825 2.190396 8.573943 8.399344 7.696599 9.056301 1.089504 7.858643 4.852361 4.490411 5.697687 4.317175 4.471299 6.724551 9.316472 9.033811 8.081586 0.000000 4.848005 8.118537 8.883821 7.552822 7.175861 9.184003 6.737144 3.135258 2.100416 2.153099 5.123892 4.484491 6.560082 5.413277 5.301971 6.288149 7.683828 6.072445 6.963173 3.141060 6.847649 8.085666 1.078791 4.749943 4.701063 5.187974 7.175861 7.119991 6.690174 6.321190 7.782782 4.169920 8.458506 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3257519 0.1145318 0.0989920 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= 596 596 596 596 596 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.5686482996 34 34 34 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 -0.0407725950 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 611 A 588 A 588 950 611 94 94 2296.2613640998 34 34 34 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 -0.0409215904 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 611 A 588 A 588 950 611 94 94 2296.3593664462 34 34 34 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 -0.0409384114 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 611 A 588 A 588 950 611 94 94 2295.8217073149 34 34 34 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 -0.0409176242 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 611 A 588 A 588 950 611 94 94 2296.4944675455 34 34 34 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 -0.0409645149 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 611 A 588 A 588 950 611 94 94 2297.3679004540 34 34 34 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 -0.0410280072 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 611 A 588 A 588 950 611 94 94 2297.7564432847 34 34 34 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 -0.0410680325 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 611 A 588 A 588 950 611 94 94 2298.7666534142 34 34 34 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 -0.0412110081 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 611 A 588 A 588 950 611 94 94 2299.1170803876 34 34 34 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 -0.0412674458 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 611 A 588 A 588 950 611 94 94 2299.0285091027 34 34 34 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 -0.0412869017 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 611 A 588 A 588 950 611 94 94 2299.4192870475 34 34 34 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 -0.0413861191 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 611 A 588 A 588 950 611 94 94 2299.1849071519 34 34 34 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 -0.0413563323 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 611 A 588 A 588 950 611 94 94 2298.7763920608 34 34 34 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 -0.0413090359 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 611 A 588 A 588 950 611 94 94 2298.9089905401 34 34 34 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 -0.0413314144 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 611 A 588 A 588 950 611 94 94 2298.8056369057 34 34 34 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 -0.0413303481 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 611 A 588 A 588 950 611 94 94 2298.7886693400 34 34 34 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 -0.0413182130 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 611 A 588 A 588 950 611 94 94 2298.8593235212 34 34 34 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 -0.0413256676 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 611 A 588 A 588 950 611 94 94 2298.8925157523 34 34 34 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 -0.0413276333 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 611 A 588 A 588 950 611 94 94 2298.8194033602 34 34 34 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 -0.0413165075 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 611 A 588 A 588 950 611 94 94 2298.9774423458 34 34 34 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 -0.0413320859 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 611 A 588 A 588 950 611 94 94 2299.0013896149 34 34 34 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 -0.0413315150 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 611 A 588 A 588 950 611 94 94 2298.8403370770 34 34 34 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 -0.0413214204 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 611 A 588 A 588 950 611 94 94 2299.0031906143 34 34 34 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 -0.0413328689 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= 588 RedAO= T EigKep= 1.19D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.33D-07 NBFU= 586 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= 595 595 595 595 595 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24220416609 -2061.40616650964 -0.163962343550 -2061.65124558616 -0.245079076525 -2061.66279710054 -0.011551514373 -2061.67033432055 -0.007537220016 -2061.67071754229 -0.000383221737 -2061.67075715609 -0.000039613806 -2061.67075921042 -0.000002054324 -2061.67075945289 -0.000000242470 -2061.67075949459 -0.000000041702 -2061.67075949603 -0.000000001440 -2061.67075949624 -0.000000000214 -2061.67075949620 0.000000000043 -2061.67075949639 -0.000000000186 -2061.67075950 14 2.056131991549e+03 -9.505041679054e+03 3.067688878447e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. 5.07774089e-01 -1.82579107e+00 -3.94881801e-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 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001483927 -0.007301506 -0.013733766 -0.013097340 0.008481297 0.001189643 0.006740014 0.013636538 -0.001944275 -0.002961970 -0.000397569 0.013672689 -0.003257547 -0.010515572 0.002444840 0.009486123 0.001660008 0.006880029 0.003917071 -0.007971925 -0.006552497 0.007127860 0.007977803 0.006116448 0.007841073 -0.008456464 -0.014602609 -0.014272150 -0.004633822 0.004786271 0.000177262 -0.000890588 -0.002418806 0.008266290 0.002342724 0.004108553 -0.008419383 0.008889217 0.000753270 0.001846261 0.000095379 0.000556132 -0.001451600 0.003689217 0.006039784 0.002278660 0.001370196 0.004884722 -0.004846946 -0.004678355 -0.005816030 -0.003693418 0.000231066 -0.003953671 0.000350565 0.002063861 0.004296700 0.001436872 0.011222738 0.012527576 0.006596679 -0.004475748 -0.000595973 0.000365523 0.001932154 -0.009350939 -0.010416302 -0.014230955 -0.007015728 0.000979657 0.000557588 0.000786258 0.001108319 0.000072310 -0.001143382 -0.000550010 0.000876284 -0.000101229 0.000746200 -0.000617138 -0.001117688 0.002825185 -0.002280257 0.000991302 0.000758017 -0.000718891 -0.000193857 -0.000427228 0.000110150 -0.000497607 -0.000817758 0.000777077 0.000613497 0.000768784 0.000625250 -0.000656259 -0.000650016 0.000905854 -0.000596751 -0.000238675 -0.000347921 -0.000356646 0.014602609 0.005731045 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67557744982 -2061.67564955484 -0.000072105020 -2061.67565003044 -0.000000475605 -2061.67565032382 -0.000000293375 -2061.67565038352 -0.000000059707 -2061.67565038827 -0.000000004751 -2061.67565038872 -0.000000000447 -2061.67565038872 0.000000000005 -2061.67565038882 -0.000000000105 -2061.67565038879 0.000000000028 -2061.67565039 10 2.055408582762e+03 -9.463275770269e+03 3.047220160985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT175629.200S Wed Aug 25 01:01:01 2021 2.30316154e-01 -2.12120447e+00 -1.60955634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6756504 4.948E-9 5.729E-6 -11.537965,-1.3220993,12.8600644,-2.0182981,-6.5087788,5.3335034 C01 [X(C13H11Cl2F4N3O1)] 0.7210885 2.0139851 0.0485385 0.000004907 0.000007424 -0.000006216 -0.000006040 -0.000003034 0.000004969 -0.000002635 0.000002854 0.000012173 -0.000002111 -0.000001223 0.000000466 0.000002026 0.000004442 -0.000000356 0.000001782 0.000004178 0.000008587 -0.000002640 0.000005832 0.000000501 0.000003218 -0.000004025 -0.000005316 0.000004083 -0.000002310 -0.000012218 -0.000001307 -0.000006749 -0.000015345 0.000004151 0.000005398 -0.000000270 -0.000003078 -0.000000092 -0.000003014 -0.000000769 0.000000006 0.000004656 -0.000002324 0.000000067 -0.000001532 0.000001810 0.000006144 0.000003120 -0.000001705 -0.000004636 0.000003024 0.000002086 0.000007383 0.000016695 0.000000521 0.000001859 0.000000422 -0.000005620 -0.000004426 0.000006249 -0.000001665 -0.000004573 -0.000006907 0.000002324 -0.000004651 0.000004577 0.000000569 0.000003851 0.000001366 0.000002533 -0.000004997 -0.000018019 0.000002715 0.000005309 -0.000001715 0.000000791 -0.000001679 -0.000003392 -0.000001341 -0.000007062 -0.000000138 0.000000412 0.000006811 0.000008030 -0.000001647 0.000000298 0.000007908 -0.000002923 -0.000005583 0.000005554 0.000001935 0.000003200 -0.000000637 -0.000004963 -0.000007688 0.000007597 -0.000001949 -0.000010716 -0.000006282 0.000002588 0.000009634 0.000005529 0.000004266 -0.000001247 -0.000020070 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS6 PAULAPLA Optimization tetraconazole CONF510 water EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF510 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/tetraconazole/water/CONF510/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7675 1.7624 1.3785 1.3777 1.3653 1.365 1.4661 1.3362 1.3618 1.458 1.3432 1.3218 1.3281 1.3618 1.5425 1.5276 1.5179 1.0897 1.0885 1.09 1.0889 1.0893 1.3994 1.4021 1.3935 1.389 1.0836 1.5389 1.3876 1.0813 1.39 1.082 1.0782 1.0895 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.4467 121.8367 109.4808 128.1815 102.6387 102.5857 110.7332 111.7469 107.6549 109.8894 107.1018 109.5748 111.6416 107.7831 107.5452 110.1392 111.1096 108.4908 107.8545 106.8868 109.5977 110.8861 111.906 109.563 123.5286 119.779 116.6731 121.2025 116.2946 122.5029 122.4466 119.081 118.4683 104.6954 112.4432 108.2503 112.5054 109.5317 109.2509 118.3492 120.6467 121.0041 118.4918 120.6734 120.8341 110.4366 122.7401 126.821 118.9242 119.5397 121.5361 107.517 108.7793 109.9001 108.9028 109.8865 111.7498 114.8469 121.7521 123.4 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -132.9496 107.7615 -10.8935 -60.6591 57.2604 179.1321 -173.4758 -0.9743 81.6344 -39.4473 -156.2374 -89.3609 149.5574 32.7673 1.1279 -179.3841 173.0198 -7.4923 0.5344 -179.1087 -0.7406 179.7974 0.1095 179.7459 -176.7919 -57.0905 63.1535 60.3452 -179.9534 -59.7094 -60.0192 59.6822 179.9262 64.1124 -179.1723 -56.5072 -171.9535 -55.2381 67.4269 -53.0009 63.7144 -173.6205 -116.3196 62.0264 120.3385 -61.3156 2.9156 -178.7385 -1.7648 178.3024 179.8417 -0.091 -178.5085 0.7399 -0.0515 179.1969 -179.8755 0.217 0.0603 -179.8471 0.2182 179.8938 -179.0346 0.641 174.3146 57.4123 -64.1699 60.7111 -56.1911 -177.7733 -62.9365 -179.8388 58.5791 -179.8624 0.1154 0.0446 -179.9775 179.7276 -0.2502 0.0526 -179.9252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00199 0.00261 0.00270 0.00471 0.00554 0.00654 0.00749 0.01419 0.01675 0.01717 0.01736 0.02133 0.02245 0.02398 0.02481 0.02706 0.02914 0.03100 0.03712 0.04272 0.04461 0.04653 0.04884 0.05111 0.05535 0.05787 0.05883 0.06826 0.07202 0.07272 0.08460 0.09171 0.10005 0.10117 0.11146 0.11395 0.11988 0.12035 0.12351 0.12875 0.13818 0.14779 0.15015 0.15377 0.16164 0.17364 0.18018 0.18520 0.18891 0.19609 0.19850 0.20755 0.21083 0.21352 0.21993 0.22579 0.23237 0.24284 0.24501 0.24718 0.25199 0.25335 0.25417 0.27526 0.27812 0.28813 0.30480 0.31950 0.32949 0.33340 0.33765 0.34097 0.34396 0.34511 0.35059 0.35111 0.35153 0.35504 0.36267 0.36534 0.36544 0.36965 0.37149 0.37278 0.37555 0.39791 0.41757 0.42087 0.42848 0.44460 0.46491 0.48522 0.49147 0.50641 0.50981 0.54735 Angle between quadratic step and forces= 71.53 degrees. 1 2 0.00017978 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.34016 3.33039 2.60501 2.60342 2.58008 2.57945 2.77051 2.52512 2.57342 2.75517 2.53823 2.49784 2.50972 2.57349 2.91482 2.88672 2.86835 2.05917 2.05694 2.05979 2.05772 2.05857 2.64443 2.64959 2.63330 2.62483 2.04771 2.90812 2.62212 2.04331 2.62677 2.04468 2.03758 2.05886 2.03862 2.04983 2.12645 1.91080 2.23719 1.79138 1.79046 1.93266 1.95035 1.87893 1.91793 1.86928 1.91244 1.94851 1.88117 1.87702 1.92229 1.93923 1.89352 1.88242 1.86553 1.91284 1.93533 1.95313 1.91224 2.15598 2.09054 2.03633 2.11538 2.02972 2.13808 2.13710 2.07836 2.06766 1.82728 1.96250 1.88932 1.96359 1.91169 1.90679 2.06558 2.10568 2.11192 2.06807 2.10615 2.10895 1.92748 2.14222 2.21344 2.07562 2.08636 2.12120 1.87653 1.89856 1.91812 1.90071 1.91788 1.95040 2.00446 2.12497 2.15374 -2.32041 1.88079 -0.19013 -1.05870 0.99938 3.12644 -3.02772 -0.01700 1.42479 -0.68848 -2.72686 -1.55964 2.61027 0.57190 0.01969 -3.13084 3.01976 -0.13076 0.00933 -3.12604 -0.01293 3.13806 0.00191 3.13716 -3.08560 -0.99642 1.10224 1.05322 -3.14078 -1.04213 -1.04753 1.04165 3.14030 1.11897 -3.12715 -0.98624 -3.00115 -0.96409 1.17682 -0.92504 1.11203 -3.03025 -2.03016 1.08256 2.10030 -1.07016 0.05089 -3.11957 -0.03080 3.11196 3.13883 -0.00159 -3.11556 0.01291 -0.00090 3.12758 -3.13942 0.00379 0.00105 -3.13892 0.00381 3.13974 -3.12474 0.01119 3.04236 1.00203 -1.11998 1.05961 -0.98072 -3.10273 -1.09845 -3.13878 1.02240 -3.13919 0.00201 0.00078 -3.14120 3.13684 -0.00437 0.00092 -3.14029 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00030 0.00031 0.00032 -0.00015 -0.00015 -0.00015 0.00011 0.00000 -0.00006 -0.00004 -0.00003 0.00008 0.00009 0.00010 -0.00000 -0.00002 -0.00012 -0.00014 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00008 0.00006 0.00006 0.00005 0.00003 0.00004 0.00007 0.00005 0.00005 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00004 0.00003 0.00002 0.00008 0.00004 0.00006 0.00001 0.00006 0.00002 -0.00009 -0.00009 -0.00005 -0.00005 0.00008 0.00007 0.00004 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00030 0.00031 0.00032 -0.00015 -0.00015 -0.00015 0.00011 0.00000 -0.00006 -0.00004 -0.00003 0.00008 0.00009 0.00010 -0.00000 -0.00002 -0.00012 -0.00014 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00008 0.00006 0.00006 0.00005 0.00003 0.00004 0.00007 0.00005 0.00005 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00004 0.00003 0.00002 0.00008 0.00004 0.00006 0.00001 0.00006 0.00002 -0.00009 -0.00009 -0.00005 -0.00005 0.00008 0.00007 0.00004 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 3.34017 3.33040 2.60500 2.60339 2.58008 2.57945 2.77050 2.52514 2.57343 2.75518 2.53824 2.49784 2.50972 2.57349 2.91483 2.88672 2.86835 2.05917 2.05694 2.05979 2.05772 2.05857 2.64443 2.64959 2.63330 2.62483 2.04771 2.90813 2.62212 2.04331 2.62677 2.04468 2.03757 2.05886 2.03862 2.04983 2.12643 1.91080 2.23720 1.79139 1.79046 1.93268 1.95034 1.87892 1.91795 1.86927 1.91244 1.94851 1.88115 1.87702 1.92229 1.93925 1.89351 1.88243 1.86552 1.91284 1.93532 1.95314 1.91222 2.15599 2.09053 2.03633 2.11538 2.02972 2.13808 2.13710 2.07835 2.06767 1.82729 1.96249 1.88934 1.96359 1.91170 1.90677 2.06558 2.10568 2.11193 2.06806 2.10615 2.10896 1.92748 2.14222 2.21344 2.07561 2.08636 2.12121 1.87652 1.89855 1.91812 1.90071 1.91788 1.95041 2.00445 2.12498 2.15374 -2.32011 1.88110 -0.18980 -1.05886 0.99923 3.12630 -3.02761 -0.01700 1.42473 -0.68853 -2.72689 -1.55957 2.61036 0.57200 0.01968 -3.13086 3.01964 -0.13090 0.00933 -3.12604 -0.01292 3.13807 0.00191 3.13716 -3.08552 -0.99636 1.10230 1.05328 -3.14075 -1.04209 -1.04746 1.04170 3.14036 1.11900 -3.12713 -0.98623 -3.00112 -0.96406 1.17684 -0.92500 1.11205 -3.03023 -2.03008 1.08260 2.10036 -1.07014 0.05095 -3.11956 -0.03089 3.11187 3.13878 -0.00164 -3.11548 0.01298 -0.00086 3.12761 -3.13940 0.00382 0.00107 -3.13889 0.00381 3.13975 -3.12473 0.01120 3.04233 1.00200 -1.12001 1.05955 -0.98077 -3.10279 -1.09850 -3.13883 1.02234 -3.13917 0.00204 0.00079 -3.14119 3.13680 -0.00440 0.00087 -3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000693 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.859662e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7675 1.7624 1.3785 1.3777 1.3653 1.365 1.4661 1.3362 1.3618 1.458 1.3432 1.3218 1.3281 1.3618 1.5425 1.5276 1.5179 1.0897 1.0885 1.09 1.0889 1.0893 1.3994 1.4021 1.3935 1.389 1.0836 1.5389 1.3876 1.0813 1.39 1.082 1.0782 1.0895 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.4467 121.8367 109.4808 128.1815 102.6387 102.5857 110.7332 111.7469 107.6549 109.8894 107.1018 109.5748 111.6416 107.7831 107.5452 110.1392 111.1096 108.4908 107.8545 106.8868 109.5977 110.8861 111.906 109.563 123.5286 119.779 116.6731 121.2025 116.2946 122.5029 122.4466 119.081 118.4683 104.6954 112.4432 108.2503 112.5054 109.5317 109.2509 118.3492 120.6467 121.0041 118.4918 120.6734 120.8341 110.4366 122.7401 126.821 118.9242 119.5397 121.5361 107.517 108.7793 109.9001 108.9028 109.8865 111.7498 114.8469 121.7521 123.4 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -132.9496 107.7615 -10.8935 -60.6591 57.2604 179.1321 -173.4758 -0.9743 81.6344 -39.4473 -156.2374 -89.3609 149.5574 32.7673 1.1279 -179.3841 173.0198 -7.4923 0.5344 -179.1087 -0.7406 179.7974 0.1095 179.7459 -176.7919 -57.0905 63.1535 60.3452 -179.9534 -59.7094 -60.0192 59.6822 179.9262 64.1124 -179.1723 -56.5072 -171.9535 -55.2381 67.4269 -53.0009 63.7144 -173.6205 -116.3196 62.0264 120.3385 -61.3156 2.9156 -178.7385 -1.7648 178.3024 179.8417 -0.091 -178.5085 0.7399 -0.0515 179.1969 -179.8755 0.217 0.0603 -179.8471 0.2182 179.8938 -179.0346 0.641 174.3146 57.4123 -64.1699 60.7111 -56.1911 -177.7733 -62.9365 -179.8388 58.5791 -179.8624 0.1154 0.0446 -179.9775 179.7276 -0.2502 0.0526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 611 A 588 A 588 950 611 94 94 2299.0031906143 34 34 34 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 -0.0413328689 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.395397 0.000000 6.910865 9.224418 0.000000 6.757526 8.981916 2.182160 0.000000 7.011580 10.641874 3.544229 2.768298 0.000000 8.430409 11.422986 2.717014 2.729374 2.202079 0.000000 4.975047 8.185951 2.256605 2.256720 2.762257 3.518771 0.000000 4.045348 6.664811 6.144765 4.732332 5.252344 6.858114 4.237719 0.000000 4.042441 7.521295 6.799154 5.469969 5.297707 7.193963 4.694958 1.361795 0.000000 4.629405 6.501043 8.304701 6.877241 7.315571 9.017396 6.379539 2.194005 2.261527 0.000000 3.163379 6.083910 4.282009 3.679093 4.604076 5.760843 2.419974 2.482663 3.232243 4.357342 0.000000 4.215987 6.772376 4.708989 3.355786 4.267190 5.611137 2.938843 1.457975 2.464719 3.609387 1.542454 0.000000 4.223061 6.764394 2.852076 2.823068 4.127409 4.756680 1.466093 3.822719 4.573097 5.823888 1.527589 2.526061 0.000000 2.765003 4.566952 5.296698 4.848206 6.105145 7.113015 3.761181 2.986062 3.887021 4.248008 1.517866 2.533372 2.493009 0.000000 1.767536 4.010757 6.424086 6.147867 7.091922 8.244422 4.768989 3.639058 4.214008 4.327905 2.570726 3.617755 3.607771 1.399374 0.000000 4.039025 4.014978 5.511546 4.980036 6.775919 7.491229 4.446012 3.639301 4.800630 4.732585 2.526615 3.107755 3.056242 1.402103 2.384467 0.000000 6.286955 9.081222 1.378513 1.377671 2.363288 2.364836 1.336235 5.059548 5.601110 7.251070 3.517708 3.677171 2.396016 4.791390 5.935937 5.198581 0.000000 2.692240 2.719691 7.511441 7.280746 8.436952 9.492363 6.046996 4.663947 5.295866 4.875689 3.856724 4.777559 4.772832 2.448608 1.393483 2.778641 7.150204 0.000000 4.542738 2.730143 6.729072 6.304103 8.164185 8.830124 5.786510 4.662186 5.779295 5.244230 3.822808 4.394240 4.358894 2.446417 2.776602 1.389000 6.535652 2.423870 0.000000 4.392208 5.996119 7.174982 5.739527 6.545239 8.051347 5.399324 1.343174 2.208754 1.328084 3.361500 2.520098 4.738304 3.273383 3.715645 3.602097 6.194595 4.380788 4.282835 0.000000 3.988955 1.762364 7.622371 7.323991 8.886961 9.730341 6.454044 5.078437 5.971185 5.292057 4.321652 5.069542 5.053828 2.804603 2.388181 2.388213 7.384849 1.387568 1.390029 4.613842 0.000000 7.137972 10.476499 2.365851 2.384081 1.365321 1.364984 2.347284 5.849906 6.098976 8.011841 4.637847 4.634923 3.732419 6.049400 7.085785 6.612662 1.538908 8.381540 7.973957 7.100683 8.749892 0.000000 4.377906 7.381731 8.035134 6.665746 6.595460 8.490449 5.950744 2.095076 1.321802 1.361831 4.216325 3.496995 5.666126 4.485582 4.543016 5.283376 6.872981 5.361934 6.011390 2.099188 6.026707 7.415775 0.000000 2.577279 6.552841 4.686635 4.261846 4.532209 5.940197 2.561528 2.705463 2.976364 4.433672 1.089664 2.141501 2.121294 2.144660 2.660155 3.418499 3.835738 4.051334 4.589504 3.707349 4.817831 4.682263 4.001993 0.000000 4.835973 7.838969 4.370801 2.853194 3.268127 4.791655 2.574529 2.068786 2.618147 4.231151 2.172578 1.088486 2.746049 3.473032 4.514898 4.104944 3.143877 5.758016 5.433581 3.308176 6.119517 3.821894 3.836119 2.470498 0.000000 4.987747 6.627663 4.715643 3.174144 4.707805 5.726647 3.394078 2.066862 3.300609 3.945671 2.185928 1.089993 2.809374 2.795079 4.047338 2.840979 3.837857 5.013736 4.082303 2.682796 5.003783 4.951729 4.143440 3.058803 1.767895 0.000000 4.053781 6.590602 3.077268 3.690184 4.823895 5.284237 2.064607 4.639489 5.300925 6.494711 2.169163 3.480168 1.088901 2.707748 3.531798 3.318018 2.999588 4.601164 4.431296 5.475525 4.954430 4.249159 6.333841 2.486360 3.756249 3.801137 0.000000 5.045613 6.717618 2.671017 2.453796 4.469743 4.742822 2.099400 4.142564 5.112918 6.117933 2.182177 2.764792 1.089350 2.820584 4.109925 2.858722 2.461500 5.096060 4.130993 4.902623 5.080861 3.974355 6.148138 3.046462 3.053798 2.607541 1.779541 0.000000 4.910717 4.860323 4.958750 4.254759 6.358678 6.875183 4.190053 3.757877 5.031176 5.097920 2.708133 2.958444 2.898059 2.148721 3.371440 1.083601 4.687955 3.862099 2.130355 3.833189 3.365233 6.146403 5.635826 3.759064 3.840585 2.370078 3.371652 2.346880 0.000000 2.805053 2.863878 8.408663 8.254082 9.226689 10.366093 6.873362 5.403975 5.841187 5.333682 4.725201 5.665030 5.671173 3.424259 2.155700 3.859906 8.040116 1.081274 3.405264 5.075214 2.154101 9.203083 5.762324 4.732227 6.605612 5.994173 5.411235 6.087303 4.943362 0.000000 5.624607 2.877652 7.141133 6.681414 8.784253 9.273744 6.467003 5.403157 6.606230 5.921983 4.678985 5.087526 5.048946 3.423703 3.858594 2.152538 7.055240 3.404422 1.081997 4.925562 2.155148 8.540288 6.806132 5.538474 6.101552 4.574247 5.157026 4.614216 2.457616 4.300160 0.000000 4.846528 5.413952 7.200383 5.778138 7.013374 8.286958 5.667310 2.129141 3.235116 2.154726 3.596035 2.840789 4.814988 3.214157 3.787487 3.105368 6.361626 4.224896 3.615447 1.078239 4.129282 7.427858 3.156508 4.190366 3.757836 2.604467 5.533541 4.763960 3.249615 5.020052 4.089949 0.000000 7.122192 10.774658 2.687188 3.333341 2.015879 2.015424 2.638948 6.415477 6.539328 8.542975 4.992307 5.249188 4.046024 6.375049 7.266388 7.068825 2.190396 8.573943 8.399344 7.696599 9.056301 1.089504 7.858643 4.852361 4.490411 5.697687 4.317175 4.471299 6.724551 9.316472 9.033811 8.081586 0.000000 4.848005 8.118537 8.883821 7.552822 7.175861 9.184003 6.737144 3.135258 2.100416 2.153099 5.123892 4.484491 6.560082 5.413277 5.301971 6.288149 7.683828 6.072445 6.963173 3.141060 6.847649 8.085666 1.078791 4.749943 4.701063 5.187974 7.175861 7.119991 6.690174 6.321190 7.782782 4.169920 8.458506 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3257519 0.1145318 0.0989920 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= 588 RedAO= T EigKep= 1.19D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.33D-07 NBFU= 586 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= 595 595 595 595 595 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67565038878 -2061.67565039 1 2.055408582763e+03 -9.463275769835e+03 3.047220160550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.17D+02 6.10D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 4.80D+01 1.10D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.52D-01 5.25D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.30D-03 4.37D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 6.69D-06 2.56D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.35D-08 1.15D-05. 53 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.14D-11 3.61D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.94D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 666 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.393 12.665 251.598 9.560 42.854 260.932 334.178 11.292 266.256 10.599 51.786 288.672 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT72808.800S Wed Aug 25 02:00:47 2021 2.30317030e-01 -2.12120458e+00 -1.60955751e-01 3.17392508e+02 1.26648057e+01 2.51597606e+02 9.56031602e+00 4.28538865e+01 2.60932021e+02 -0.0019 -0.0009 0.0008 3.1592 9.3481 16.9725 21.8165 26.1509 28.6540 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7000 25.4366 28.5538 32.1164 36.0334 54.1911 69.9313 82.6997 92.4518 132.1803 143.9542 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0.3017323 1.3754249 -0.2719387 -0.0313183 -0.3233285 0.4191843 -0.031221 -0.0840031 0.0426253 0.3353509 0.0575994 -0.1250639 0.0383396 -0.1723094 -0.0861769 -0.1562068 0.0057171 -0.1102019 -0.3195168 0.1673197 -0.1518724 -0.0607998 -0.0959155 0.5288952 0.7622396 0.0111157 0.6998368 1.013322 -0.0346068 -0.0897685 -0.0296528 -0.0447945 -0.0571267 0.1294865 0.0357469 0.097037 0.024086 2.1375732 0.2902966 0.1947797 0.6439701 1.6721971 -0.060513 0.7020565 -0.2628625 2.0695197 -0.3135713 0.213389 0.1155895 0.2029641 -0.3461314 -0.1873124 0.0997844 -0.1730781 -0.2663799 -0.3492982 0.1171207 -0.0285916 0.1198746 -0.17589 0.0523204 -0.0185533 0.0428821 -0.0928678 0.7528363 0.4340024 -0.1128869 0.2827597 0.3225411 -0.0207597 -0.0506143 -0.0298358 0.1411063 1.1525404 -0.7249185 -0.0138669 -0.7407598 0.5355894 0.1670023 -0.0454457 0.1827409 0.1940409 1.5013356 0.291737 0.3257517 0.1588603 1.5247387 -0.0210477 0.3104409 -0.0284793 0.9466579 0.4311543 -0.1181454 -0.1978363 -0.0694854 0.342452 0.2727779 -0.2241046 0.282725 0.2692301 0.0694002 -0.0124848 -0.0144457 0.0045514 0.0016265 -0.0360587 0.036088 -0.0538246 -0.0212135 -0.0220381 0.0031612 -0.0052859 0.120625 -0.0381934 0.0315935 -0.0353352 0.0451801 0.1095434 0.0744206 -0.0448513 0.0600906 -0.0845454 0.0117671 -0.0589826 0.007693 -0.0510889 -0.0280722 -0.0406814 -0.0240384 0.0297138 0.0421187 -0.0075271 0.0819214 0.0115243 0.1185335 -0.0082766 -0.0258893 -0.0094275 -0.0394184 0.0387008 0.0563775 -0.0363472 -0.008282 -0.104779 -0.0096646 0.0353971 0.0265926 -0.087613 0.0327162 0.1453076 -0.0252529 -0.0892825 -0.0276646 0.0572466 0.0989796 0.0257117 -0.0557146 0.020881 0.1654199 -0.0305752 -0.0556876 -0.0319061 0.1092678 0.1320231 0.0535306 0.0156382 0.0433045 0.103772 -0.0931912 0.0082404 -0.0905327 0.0764733 0.1422012 -0.005483 0.019848 -0.0265947 0.1147718 -0.0515974 0.0127799 -0.067318 0.1705543 0.0385106 -0.0028974 0.0401989 0.0305096 0.0465551 -0.0246768 -0.0204119 0.0324655 0.0154628 0.1183295 -0.0418872 0.0087914 -0.030472 0.0526224 -0.0789857 0.0082837 -0.0733429 0.1428811 307.6360721|-28.0438667|267.2794299|4.969169|42.2637702|255.0066328 0.000004901 0.000007425 -0.000006225 -0.000006040 -0.000003036 0.000004966 -0.000002639 0.000002845 0.000012177 -0.000002114 -0.000001223 0.000000475 0.000002028 0.000004444 -0.000000356 0.000001785 0.000004179 0.000008588 -0.000002635 0.000005830 0.000000509 0.000003218 -0.000004039 -0.000005333 0.000004072 -0.000002286 -0.000012196 -0.000001320 -0.000006761 -0.000015349 0.000004142 0.000005407 -0.000000276 -0.000003078 -0.000000111 -0.000003007 -0.000000776 0.000000006 0.000004651 -0.000002337 0.000000071 -0.000001507 0.000001840 0.000006141 0.000003143 -0.000001705 -0.000004644 0.000002995 0.000002096 0.000007394 0.000016670 0.000000529 0.000001851 0.000000420 -0.000005603 -0.000004431 0.000006256 -0.000001639 -0.000004561 -0.000006910 0.000002308 -0.000004635 0.000004589 0.000000561 0.000003847 0.000001369 0.000002545 -0.000004998 -0.000018025 0.000002716 0.000005311 -0.000001712 0.000000788 -0.000001677 -0.000003392 -0.000001340 -0.000007063 -0.000000142 0.000000413 0.000006810 0.000008032 -0.000001647 0.000000297 0.000007907 -0.000002930 -0.000005582 0.000005547 0.000001926 0.000003199 -0.000000644 -0.000004965 -0.000007687 0.000007596 -0.000001952 -0.000010712 -0.000006279 0.000002588 0.000009634 0.000005529 0.000004264 -0.000001245 -0.000020068 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF510/o #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 tetraconazole CONF510 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2299.0031906143 34 34 34 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 -0.0413328689 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395397 0.000000 6.910865 9.224418 0.000000 6.757526 8.981916 2.182160 0.000000 7.011580 10.641874 3.544229 2.768298 0.000000 8.430409 11.422986 2.717014 2.729374 2.202079 0.000000 4.975047 8.185951 2.256605 2.256720 2.762257 3.518771 0.000000 4.045348 6.664811 6.144765 4.732332 5.252344 6.858114 4.237719 0.000000 4.042441 7.521295 6.799154 5.469969 5.297707 7.193963 4.694958 1.361795 0.000000 4.629405 6.501043 8.304701 6.877241 7.315571 9.017396 6.379539 2.194005 2.261527 0.000000 3.163379 6.083910 4.282009 3.679093 4.604076 5.760843 2.419974 2.482663 3.232243 4.357342 0.000000 4.215987 6.772376 4.708989 3.355786 4.267190 5.611137 2.938843 1.457975 2.464719 3.609387 1.542454 0.000000 4.223061 6.764394 2.852076 2.823068 4.127409 4.756680 1.466093 3.822719 4.573097 5.823888 1.527589 2.526061 0.000000 2.765003 4.566952 5.296698 4.848206 6.105145 7.113015 3.761181 2.986062 3.887021 4.248008 1.517866 2.533372 2.493009 0.000000 1.767536 4.010757 6.424086 6.147867 7.091922 8.244422 4.768989 3.639058 4.214008 4.327905 2.570726 3.617755 3.607771 1.399374 0.000000 4.039025 4.014978 5.511546 4.980036 6.775919 7.491229 4.446012 3.639301 4.800630 4.732585 2.526615 3.107755 3.056242 1.402103 2.384467 0.000000 6.286955 9.081222 1.378513 1.377671 2.363288 2.364836 1.336235 5.059548 5.601110 7.251070 3.517708 3.677171 2.396016 4.791390 5.935937 5.198581 0.000000 2.692240 2.719691 7.511441 7.280746 8.436952 9.492363 6.046996 4.663947 5.295866 4.875689 3.856724 4.777559 4.772832 2.448608 1.393483 2.778641 7.150204 0.000000 4.542738 2.730143 6.729072 6.304103 8.164185 8.830124 5.786510 4.662186 5.779295 5.244230 3.822808 4.394240 4.358894 2.446417 2.776602 1.389000 6.535652 2.423870 0.000000 4.392208 5.996119 7.174982 5.739527 6.545239 8.051347 5.399324 1.343174 2.208754 1.328084 3.361500 2.520098 4.738304 3.273383 3.715645 3.602097 6.194595 4.380788 4.282835 0.000000 3.988955 1.762364 7.622371 7.323991 8.886961 9.730341 6.454044 5.078437 5.971185 5.292057 4.321652 5.069542 5.053828 2.804603 2.388181 2.388213 7.384849 1.387568 1.390029 4.613842 0.000000 7.137972 10.476499 2.365851 2.384081 1.365321 1.364984 2.347284 5.849906 6.098976 8.011841 4.637847 4.634923 3.732419 6.049400 7.085785 6.612662 1.538908 8.381540 7.973957 7.100683 8.749892 0.000000 4.377906 7.381731 8.035134 6.665746 6.595460 8.490449 5.950744 2.095076 1.321802 1.361831 4.216325 3.496995 5.666126 4.485582 4.543016 5.283376 6.872981 5.361934 6.011390 2.099188 6.026707 7.415775 0.000000 2.577279 6.552841 4.686635 4.261846 4.532209 5.940197 2.561528 2.705463 2.976364 4.433672 1.089664 2.141501 2.121294 2.144660 2.660155 3.418499 3.835738 4.051334 4.589504 3.707349 4.817831 4.682263 4.001993 0.000000 4.835973 7.838969 4.370801 2.853194 3.268127 4.791655 2.574529 2.068786 2.618147 4.231151 2.172578 1.088486 2.746049 3.473032 4.514898 4.104944 3.143877 5.758016 5.433581 3.308176 6.119517 3.821894 3.836119 2.470498 0.000000 4.987747 6.627663 4.715643 3.174144 4.707805 5.726647 3.394078 2.066862 3.300609 3.945671 2.185928 1.089993 2.809374 2.795079 4.047338 2.840979 3.837857 5.013736 4.082303 2.682796 5.003783 4.951729 4.143440 3.058803 1.767895 0.000000 4.053781 6.590602 3.077268 3.690184 4.823895 5.284237 2.064607 4.639489 5.300925 6.494711 2.169163 3.480168 1.088901 2.707748 3.531798 3.318018 2.999588 4.601164 4.431296 5.475525 4.954430 4.249159 6.333841 2.486360 3.756249 3.801137 0.000000 5.045613 6.717618 2.671017 2.453796 4.469743 4.742822 2.099400 4.142564 5.112918 6.117933 2.182177 2.764792 1.089350 2.820584 4.109925 2.858722 2.461500 5.096060 4.130993 4.902623 5.080861 3.974355 6.148138 3.046462 3.053798 2.607541 1.779541 0.000000 4.910717 4.860323 4.958750 4.254759 6.358678 6.875183 4.190053 3.757877 5.031176 5.097920 2.708133 2.958444 2.898059 2.148721 3.371440 1.083601 4.687955 3.862099 2.130355 3.833189 3.365233 6.146403 5.635826 3.759064 3.840585 2.370078 3.371652 2.346880 0.000000 2.805053 2.863878 8.408663 8.254082 9.226689 10.366093 6.873362 5.403975 5.841187 5.333682 4.725201 5.665030 5.671173 3.424259 2.155700 3.859906 8.040116 1.081274 3.405264 5.075214 2.154101 9.203083 5.762324 4.732227 6.605612 5.994173 5.411235 6.087303 4.943362 0.000000 5.624607 2.877652 7.141133 6.681414 8.784253 9.273744 6.467003 5.403157 6.606230 5.921983 4.678985 5.087526 5.048946 3.423703 3.858594 2.152538 7.055240 3.404422 1.081997 4.925562 2.155148 8.540288 6.806132 5.538474 6.101552 4.574247 5.157026 4.614216 2.457616 4.300160 0.000000 4.846528 5.413952 7.200383 5.778138 7.013374 8.286958 5.667310 2.129141 3.235116 2.154726 3.596035 2.840789 4.814988 3.214157 3.787487 3.105368 6.361626 4.224896 3.615447 1.078239 4.129282 7.427858 3.156508 4.190366 3.757836 2.604467 5.533541 4.763960 3.249615 5.020052 4.089949 0.000000 7.122192 10.774658 2.687188 3.333341 2.015879 2.015424 2.638948 6.415477 6.539328 8.542975 4.992307 5.249188 4.046024 6.375049 7.266388 7.068825 2.190396 8.573943 8.399344 7.696599 9.056301 1.089504 7.858643 4.852361 4.490411 5.697687 4.317175 4.471299 6.724551 9.316472 9.033811 8.081586 0.000000 4.848005 8.118537 8.883821 7.552822 7.175861 9.184003 6.737144 3.135258 2.100416 2.153099 5.123892 4.484491 6.560082 5.413277 5.301971 6.288149 7.683828 6.072445 6.963173 3.141060 6.847649 8.085666 1.078791 4.749943 4.701063 5.187974 7.175861 7.119991 6.690174 6.321190 7.782782 4.169920 8.458506 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3257519 0.1145318 0.0989920 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= 588 RedAO= T EigKep= 1.19D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.33D-07 NBFU= 586 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= 595 595 595 595 595 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67565038885 -2061.67565039 1 2.055408582693e+03 -9.463275768182e+03 3.047220158967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT1109.900S Wed Aug 25 02:01:43 2021 GINC-BELVIS6 PAULAPLA 25-Aug-2021 0 Wavefunction tetraconazole CONF510 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6756504 RMSD=3.699e-09 Dipole=0.7210876,2.0139852,0.0485385 Quadrupole=-11.5379617,-1.3221011,12.8600628,-2.0182975,-6.5087785,5.3335022 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.9034084572 -0.4055775963 -2.5782366146 0 -4.8317233854 3.2342701242 0.1211689632 0 4.2137979834 1.4272985897 0.0638083285 0 3.4354643858 0.0234144815 1.5420262995 0 4.3685767125 -2.1135219152 0.0499546042 0 5.906874401 -0.632247621 0.5871862334 0 2.6328600126 -0.0548026988 -0.5656955672 0 -0.8014162546 -2.0055470085 0.9700800601 0 -0.8279303953 -3.1322350403 0.2056486215 0 -2.81065604 -2.8400006169 1.253457516 0 0.2326390753 -0.1151383804 -0.2630874696 0 0.324566808 -1.0799386926 0.9368604916 0 1.4605525894 0.7915767104 -0.3232793262 0 -1.0291440807 0.7270198369 -0.2122004717 0 -2.0428673231 0.6594584293 -1.1745149456 0 -1.2369690008 1.6059281314 0.8602838222 0 3.7098058076 0.1512584559 0.1980131458 0 -3.2087300808 1.4178474297 -1.0884669578 0 -2.3844987503 2.3796284509 0.9781163812 0 -1.9917794848 -1.8437663971 1.5708949374 0 -3.3614561504 2.2707327126 -0.0046739019 0 4.8120122763 -0.8465016766 -0.1992956246 0 -2.0476787979 -3.5959568596 0.4162121401 0 0.2336654677 -0.7167016374 -1.1716510435 0 1.2376273865 -1.6692396177 0.8748322346 0 0.3289773684 -0.5338740412 1.8801948696 0 1.391389694 1.4836509557 -1.1611065735 0 1.5985455547 1.3507970901 0.6013357346 0 -0.4827454774 1.67930949 1.6348501081 0 -3.974118584 1.3401681727 -1.8482693594 0 -2.5159408559 3.047529701 1.8191559626 0 -2.2086708187 -1.0110526641 2.2206222295 0 5.085293997 -0.7491186965 -1.2494632217 0 -2.3952553329 -4.5083011109 -0.042709735 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF510/o #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 tetraconazole CONF510 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2299.0031906143 34 34 34 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 -0.0413328689 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395397 0.000000 6.910865 9.224418 0.000000 6.757526 8.981916 2.182160 0.000000 7.011580 10.641874 3.544229 2.768298 0.000000 8.430409 11.422986 2.717014 2.729374 2.202079 0.000000 4.975047 8.185951 2.256605 2.256720 2.762257 3.518771 0.000000 4.045348 6.664811 6.144765 4.732332 5.252344 6.858114 4.237719 0.000000 4.042441 7.521295 6.799154 5.469969 5.297707 7.193963 4.694958 1.361795 0.000000 4.629405 6.501043 8.304701 6.877241 7.315571 9.017396 6.379539 2.194005 2.261527 0.000000 3.163379 6.083910 4.282009 3.679093 4.604076 5.760843 2.419974 2.482663 3.232243 4.357342 0.000000 4.215987 6.772376 4.708989 3.355786 4.267190 5.611137 2.938843 1.457975 2.464719 3.609387 1.542454 0.000000 4.223061 6.764394 2.852076 2.823068 4.127409 4.756680 1.466093 3.822719 4.573097 5.823888 1.527589 2.526061 0.000000 2.765003 4.566952 5.296698 4.848206 6.105145 7.113015 3.761181 2.986062 3.887021 4.248008 1.517866 2.533372 2.493009 0.000000 1.767536 4.010757 6.424086 6.147867 7.091922 8.244422 4.768989 3.639058 4.214008 4.327905 2.570726 3.617755 3.607771 1.399374 0.000000 4.039025 4.014978 5.511546 4.980036 6.775919 7.491229 4.446012 3.639301 4.800630 4.732585 2.526615 3.107755 3.056242 1.402103 2.384467 0.000000 6.286955 9.081222 1.378513 1.377671 2.363288 2.364836 1.336235 5.059548 5.601110 7.251070 3.517708 3.677171 2.396016 4.791390 5.935937 5.198581 0.000000 2.692240 2.719691 7.511441 7.280746 8.436952 9.492363 6.046996 4.663947 5.295866 4.875689 3.856724 4.777559 4.772832 2.448608 1.393483 2.778641 7.150204 0.000000 4.542738 2.730143 6.729072 6.304103 8.164185 8.830124 5.786510 4.662186 5.779295 5.244230 3.822808 4.394240 4.358894 2.446417 2.776602 1.389000 6.535652 2.423870 0.000000 4.392208 5.996119 7.174982 5.739527 6.545239 8.051347 5.399324 1.343174 2.208754 1.328084 3.361500 2.520098 4.738304 3.273383 3.715645 3.602097 6.194595 4.380788 4.282835 0.000000 3.988955 1.762364 7.622371 7.323991 8.886961 9.730341 6.454044 5.078437 5.971185 5.292057 4.321652 5.069542 5.053828 2.804603 2.388181 2.388213 7.384849 1.387568 1.390029 4.613842 0.000000 7.137972 10.476499 2.365851 2.384081 1.365321 1.364984 2.347284 5.849906 6.098976 8.011841 4.637847 4.634923 3.732419 6.049400 7.085785 6.612662 1.538908 8.381540 7.973957 7.100683 8.749892 0.000000 4.377906 7.381731 8.035134 6.665746 6.595460 8.490449 5.950744 2.095076 1.321802 1.361831 4.216325 3.496995 5.666126 4.485582 4.543016 5.283376 6.872981 5.361934 6.011390 2.099188 6.026707 7.415775 0.000000 2.577279 6.552841 4.686635 4.261846 4.532209 5.940197 2.561528 2.705463 2.976364 4.433672 1.089664 2.141501 2.121294 2.144660 2.660155 3.418499 3.835738 4.051334 4.589504 3.707349 4.817831 4.682263 4.001993 0.000000 4.835973 7.838969 4.370801 2.853194 3.268127 4.791655 2.574529 2.068786 2.618147 4.231151 2.172578 1.088486 2.746049 3.473032 4.514898 4.104944 3.143877 5.758016 5.433581 3.308176 6.119517 3.821894 3.836119 2.470498 0.000000 4.987747 6.627663 4.715643 3.174144 4.707805 5.726647 3.394078 2.066862 3.300609 3.945671 2.185928 1.089993 2.809374 2.795079 4.047338 2.840979 3.837857 5.013736 4.082303 2.682796 5.003783 4.951729 4.143440 3.058803 1.767895 0.000000 4.053781 6.590602 3.077268 3.690184 4.823895 5.284237 2.064607 4.639489 5.300925 6.494711 2.169163 3.480168 1.088901 2.707748 3.531798 3.318018 2.999588 4.601164 4.431296 5.475525 4.954430 4.249159 6.333841 2.486360 3.756249 3.801137 0.000000 5.045613 6.717618 2.671017 2.453796 4.469743 4.742822 2.099400 4.142564 5.112918 6.117933 2.182177 2.764792 1.089350 2.820584 4.109925 2.858722 2.461500 5.096060 4.130993 4.902623 5.080861 3.974355 6.148138 3.046462 3.053798 2.607541 1.779541 0.000000 4.910717 4.860323 4.958750 4.254759 6.358678 6.875183 4.190053 3.757877 5.031176 5.097920 2.708133 2.958444 2.898059 2.148721 3.371440 1.083601 4.687955 3.862099 2.130355 3.833189 3.365233 6.146403 5.635826 3.759064 3.840585 2.370078 3.371652 2.346880 0.000000 2.805053 2.863878 8.408663 8.254082 9.226689 10.366093 6.873362 5.403975 5.841187 5.333682 4.725201 5.665030 5.671173 3.424259 2.155700 3.859906 8.040116 1.081274 3.405264 5.075214 2.154101 9.203083 5.762324 4.732227 6.605612 5.994173 5.411235 6.087303 4.943362 0.000000 5.624607 2.877652 7.141133 6.681414 8.784253 9.273744 6.467003 5.403157 6.606230 5.921983 4.678985 5.087526 5.048946 3.423703 3.858594 2.152538 7.055240 3.404422 1.081997 4.925562 2.155148 8.540288 6.806132 5.538474 6.101552 4.574247 5.157026 4.614216 2.457616 4.300160 0.000000 4.846528 5.413952 7.200383 5.778138 7.013374 8.286958 5.667310 2.129141 3.235116 2.154726 3.596035 2.840789 4.814988 3.214157 3.787487 3.105368 6.361626 4.224896 3.615447 1.078239 4.129282 7.427858 3.156508 4.190366 3.757836 2.604467 5.533541 4.763960 3.249615 5.020052 4.089949 0.000000 7.122192 10.774658 2.687188 3.333341 2.015879 2.015424 2.638948 6.415477 6.539328 8.542975 4.992307 5.249188 4.046024 6.375049 7.266388 7.068825 2.190396 8.573943 8.399344 7.696599 9.056301 1.089504 7.858643 4.852361 4.490411 5.697687 4.317175 4.471299 6.724551 9.316472 9.033811 8.081586 0.000000 4.848005 8.118537 8.883821 7.552822 7.175861 9.184003 6.737144 3.135258 2.100416 2.153099 5.123892 4.484491 6.560082 5.413277 5.301971 6.288149 7.683828 6.072445 6.963173 3.141060 6.847649 8.085666 1.078791 4.749943 4.701063 5.187974 7.175861 7.119991 6.690174 6.321190 7.782782 4.169920 8.458506 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3257519 0.1145318 0.0989920 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= 588 RedAO= T EigKep= 1.19D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.33D-07 NBFU= 586 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= 595 595 595 595 595 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67565038886 -2061.67565038885 0.000000000011 -2061.67565039 2 2.055408582699e+03 -9.463275770977e+03 3.047220161756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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 4.9887 248.53 0.0079 0.000 93 95 -0.23359 93 96 -0.32938 94 95 0.49405 94 96 -0.29427 -2061.49231789 2 Singlet-A 5.5083 225.09 0.1274 0.000 93 95 0.30960 93 96 -0.13167 94 95 0.35579 94 96 0.50174 3 Singlet-A 5.6978 217.60 0.0002 0.000 94 97 0.55029 94 98 -0.42353 4 Singlet-A 5.7957 213.92 0.0024 0.000 92 95 0.68030 92 96 0.10167 93 95 0.13574 5 Singlet-A 5.8812 210.81 0.0282 0.000 92 95 -0.10766 92 96 0.65895 93 96 0.20410 6 Singlet-A 6.0028 206.54 0.0058 0.000 93 97 0.53710 93 98 -0.41663 7 Singlet-A 6.0128 206.20 0.1192 0.000 92 96 -0.12630 93 95 -0.17184 93 96 0.25282 94 95 0.12151 94 97 0.35425 94 98 0.47117 8 Singlet-A 6.0948 203.43 0.3473 0.000 92 95 -0.12450 92 96 -0.10992 93 95 0.50784 93 96 0.14027 94 95 0.13158 94 96 -0.36624 9 Singlet-A 6.1431 201.83 0.4883 0.000 90 95 -0.11913 92 96 -0.14586 93 95 -0.14224 93 96 0.46038 94 95 0.26379 94 97 -0.23082 94 98 -0.25937 94 99 0.10231 10 Singlet-A 6.3295 195.88 0.0150 0.000 91 95 0.41600 91 96 0.18548 91 97 0.34644 91 98 0.33284 93 97 0.11877 93 98 0.14583 PT34260.300S Wed Aug 25 02:30:26 2021 GINC-BELVIS6 PAULAPLA 25-Aug-2021 0 Electronic spectrum tetraconazole CONF510 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6756504 RMSD=2.507e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.9034084572 -0.4055775963 -2.5782366146 0 -4.8317233854 3.2342701242 0.1211689632 0 4.2137979834 1.4272985897 0.0638083285 0 3.4354643858 0.0234144815 1.5420262995 0 4.3685767125 -2.1135219152 0.0499546042 0 5.906874401 -0.632247621 0.5871862334 0 2.6328600126 -0.0548026988 -0.5656955672 0 -0.8014162546 -2.0055470085 0.9700800601 0 -0.8279303953 -3.1322350403 0.2056486215 0 -2.81065604 -2.8400006169 1.253457516 0 0.2326390753 -0.1151383804 -0.2630874696 0 0.324566808 -1.0799386926 0.9368604916 0 1.4605525894 0.7915767104 -0.3232793262 0 -1.0291440807 0.7270198369 -0.2122004717 0 -2.0428673231 0.6594584293 -1.1745149456 0 -1.2369690008 1.6059281314 0.8602838222 0 3.7098058076 0.1512584559 0.1980131458 0 -3.2087300808 1.4178474297 -1.0884669578 0 -2.3844987503 2.3796284509 0.9781163812 0 -1.9917794848 -1.8437663971 1.5708949374 0 -3.3614561504 2.2707327126 -0.0046739019 0 4.8120122763 -0.8465016766 -0.1992956246 0 -2.0476787979 -3.5959568596 0.4162121401 0 0.2336654677 -0.7167016374 -1.1716510435 0 1.2376273865 -1.6692396177 0.8748322346 0 0.3289773684 -0.5338740412 1.8801948696 0 1.391389694 1.4836509557 -1.1611065735 0 1.5985455547 1.3507970901 0.6013357346 0 -0.4827454774 1.67930949 1.6348501081 0 -3.974118584 1.3401681727 -1.8482693594 0 -2.5159408559 3.047529701 1.8191559626 0 -2.2086708187 -1.0110526641 2.2206222295 0 5.085293997 -0.7491186965 -1.2494632217 0 -2.3952553329 -4.5083011109 -0.042709735 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF510/o #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 tetraconazole CONF510 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1150 A 1012 A 1012 1489 1150 94 94 2299.0031906143 34 34 34 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 -0.0413328689 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395397 0.000000 6.910865 9.224418 0.000000 6.757526 8.981916 2.182160 0.000000 7.011580 10.641874 3.544229 2.768298 0.000000 8.430409 11.422986 2.717014 2.729374 2.202079 0.000000 4.975047 8.185951 2.256605 2.256720 2.762257 3.518771 0.000000 4.045348 6.664811 6.144765 4.732332 5.252344 6.858114 4.237719 0.000000 4.042441 7.521295 6.799154 5.469969 5.297707 7.193963 4.694958 1.361795 0.000000 4.629405 6.501043 8.304701 6.877241 7.315571 9.017396 6.379539 2.194005 2.261527 0.000000 3.163379 6.083910 4.282009 3.679093 4.604076 5.760843 2.419974 2.482663 3.232243 4.357342 0.000000 4.215987 6.772376 4.708989 3.355786 4.267190 5.611137 2.938843 1.457975 2.464719 3.609387 1.542454 0.000000 4.223061 6.764394 2.852076 2.823068 4.127409 4.756680 1.466093 3.822719 4.573097 5.823888 1.527589 2.526061 0.000000 2.765003 4.566952 5.296698 4.848206 6.105145 7.113015 3.761181 2.986062 3.887021 4.248008 1.517866 2.533372 2.493009 0.000000 1.767536 4.010757 6.424086 6.147867 7.091922 8.244422 4.768989 3.639058 4.214008 4.327905 2.570726 3.617755 3.607771 1.399374 0.000000 4.039025 4.014978 5.511546 4.980036 6.775919 7.491229 4.446012 3.639301 4.800630 4.732585 2.526615 3.107755 3.056242 1.402103 2.384467 0.000000 6.286955 9.081222 1.378513 1.377671 2.363288 2.364836 1.336235 5.059548 5.601110 7.251070 3.517708 3.677171 2.396016 4.791390 5.935937 5.198581 0.000000 2.692240 2.719691 7.511441 7.280746 8.436952 9.492363 6.046996 4.663947 5.295866 4.875689 3.856724 4.777559 4.772832 2.448608 1.393483 2.778641 7.150204 0.000000 4.542738 2.730143 6.729072 6.304103 8.164185 8.830124 5.786510 4.662186 5.779295 5.244230 3.822808 4.394240 4.358894 2.446417 2.776602 1.389000 6.535652 2.423870 0.000000 4.392208 5.996119 7.174982 5.739527 6.545239 8.051347 5.399324 1.343174 2.208754 1.328084 3.361500 2.520098 4.738304 3.273383 3.715645 3.602097 6.194595 4.380788 4.282835 0.000000 3.988955 1.762364 7.622371 7.323991 8.886961 9.730341 6.454044 5.078437 5.971185 5.292057 4.321652 5.069542 5.053828 2.804603 2.388181 2.388213 7.384849 1.387568 1.390029 4.613842 0.000000 7.137972 10.476499 2.365851 2.384081 1.365321 1.364984 2.347284 5.849906 6.098976 8.011841 4.637847 4.634923 3.732419 6.049400 7.085785 6.612662 1.538908 8.381540 7.973957 7.100683 8.749892 0.000000 4.377906 7.381731 8.035134 6.665746 6.595460 8.490449 5.950744 2.095076 1.321802 1.361831 4.216325 3.496995 5.666126 4.485582 4.543016 5.283376 6.872981 5.361934 6.011390 2.099188 6.026707 7.415775 0.000000 2.577279 6.552841 4.686635 4.261846 4.532209 5.940197 2.561528 2.705463 2.976364 4.433672 1.089664 2.141501 2.121294 2.144660 2.660155 3.418499 3.835738 4.051334 4.589504 3.707349 4.817831 4.682263 4.001993 0.000000 4.835973 7.838969 4.370801 2.853194 3.268127 4.791655 2.574529 2.068786 2.618147 4.231151 2.172578 1.088486 2.746049 3.473032 4.514898 4.104944 3.143877 5.758016 5.433581 3.308176 6.119517 3.821894 3.836119 2.470498 0.000000 4.987747 6.627663 4.715643 3.174144 4.707805 5.726647 3.394078 2.066862 3.300609 3.945671 2.185928 1.089993 2.809374 2.795079 4.047338 2.840979 3.837857 5.013736 4.082303 2.682796 5.003783 4.951729 4.143440 3.058803 1.767895 0.000000 4.053781 6.590602 3.077268 3.690184 4.823895 5.284237 2.064607 4.639489 5.300925 6.494711 2.169163 3.480168 1.088901 2.707748 3.531798 3.318018 2.999588 4.601164 4.431296 5.475525 4.954430 4.249159 6.333841 2.486360 3.756249 3.801137 0.000000 5.045613 6.717618 2.671017 2.453796 4.469743 4.742822 2.099400 4.142564 5.112918 6.117933 2.182177 2.764792 1.089350 2.820584 4.109925 2.858722 2.461500 5.096060 4.130993 4.902623 5.080861 3.974355 6.148138 3.046462 3.053798 2.607541 1.779541 0.000000 4.910717 4.860323 4.958750 4.254759 6.358678 6.875183 4.190053 3.757877 5.031176 5.097920 2.708133 2.958444 2.898059 2.148721 3.371440 1.083601 4.687955 3.862099 2.130355 3.833189 3.365233 6.146403 5.635826 3.759064 3.840585 2.370078 3.371652 2.346880 0.000000 2.805053 2.863878 8.408663 8.254082 9.226689 10.366093 6.873362 5.403975 5.841187 5.333682 4.725201 5.665030 5.671173 3.424259 2.155700 3.859906 8.040116 1.081274 3.405264 5.075214 2.154101 9.203083 5.762324 4.732227 6.605612 5.994173 5.411235 6.087303 4.943362 0.000000 5.624607 2.877652 7.141133 6.681414 8.784253 9.273744 6.467003 5.403157 6.606230 5.921983 4.678985 5.087526 5.048946 3.423703 3.858594 2.152538 7.055240 3.404422 1.081997 4.925562 2.155148 8.540288 6.806132 5.538474 6.101552 4.574247 5.157026 4.614216 2.457616 4.300160 0.000000 4.846528 5.413952 7.200383 5.778138 7.013374 8.286958 5.667310 2.129141 3.235116 2.154726 3.596035 2.840789 4.814988 3.214157 3.787487 3.105368 6.361626 4.224896 3.615447 1.078239 4.129282 7.427858 3.156508 4.190366 3.757836 2.604467 5.533541 4.763960 3.249615 5.020052 4.089949 0.000000 7.122192 10.774658 2.687188 3.333341 2.015879 2.015424 2.638948 6.415477 6.539328 8.542975 4.992307 5.249188 4.046024 6.375049 7.266388 7.068825 2.190396 8.573943 8.399344 7.696599 9.056301 1.089504 7.858643 4.852361 4.490411 5.697687 4.317175 4.471299 6.724551 9.316472 9.033811 8.081586 0.000000 4.848005 8.118537 8.883821 7.552822 7.175861 9.184003 6.737144 3.135258 2.100416 2.153099 5.123892 4.484491 6.560082 5.413277 5.301971 6.288149 7.683828 6.072445 6.963173 3.141060 6.847649 8.085666 1.078791 4.749943 4.701063 5.187974 7.175861 7.119991 6.690174 6.321190 7.782782 4.169920 8.458506 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3257519 0.1145318 0.0989920 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= 1012 RedAO= T EigKep= 1.10D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 6.45D-07 NBFU= 1009 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= 1118 1118 1118 1118 1118 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67875317020 -2061.75941663917 -0.080663468966 -2061.75933050271 0.000086136457 -2061.76016379787 -0.000833295167 -2061.76022042537 -0.000056627499 -2061.76022350934 -0.000003083966 -2061.76022419117 -0.000000681831 -2061.76022423869 -0.000000047518 -2061.76022424492 -0.000000006235 -2061.76022424521 -0.000000000285 -2061.76022424526 -0.000000000047 -2061.76022424515 0.000000000102 -2061.76022425 12 2.054986770647e+03 -9.463523130930e+03 3.047804759905e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT31579.700S Wed Aug 25 02:57:05 2021 GINC-BELVIS6 PAULAPLA 25-Aug-2021 0 Single Point tetraconazole CONF510 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7602242 RMSD=5.926e-09 Dipole=0.7466276,1.9723708,0.0707009 Quadrupole=-11.4186424,-1.2794649,12.6981073,-1.9622673,-6.2185243,5.1352607 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.9034084572 -0.4055775963 -2.5782366146 0 -4.8317233854 3.2342701242 0.1211689632 0 4.2137979834 1.4272985897 0.0638083285 0 3.4354643858 0.0234144815 1.5420262995 0 4.3685767125 -2.1135219152 0.0499546042 0 5.906874401 -0.632247621 0.5871862334 0 2.6328600126 -0.0548026988 -0.5656955672 0 -0.8014162546 -2.0055470085 0.9700800601 0 -0.8279303953 -3.1322350403 0.2056486215 0 -2.81065604 -2.8400006169 1.253457516 0 0.2326390753 -0.1151383804 -0.2630874696 0 0.324566808 -1.0799386926 0.9368604916 0 1.4605525894 0.7915767104 -0.3232793262 0 -1.0291440807 0.7270198369 -0.2122004717 0 -2.0428673231 0.6594584293 -1.1745149456 0 -1.2369690008 1.6059281314 0.8602838222 0 3.7098058076 0.1512584559 0.1980131458 0 -3.2087300808 1.4178474297 -1.0884669578 0 -2.3844987503 2.3796284509 0.9781163812 0 -1.9917794848 -1.8437663971 1.5708949374 0 -3.3614561504 2.2707327126 -0.0046739019 0 4.8120122763 -0.8465016766 -0.1992956246 0 -2.0476787979 -3.5959568596 0.4162121401 0 0.2336654677 -0.7167016374 -1.1716510435 0 1.2376273865 -1.6692396177 0.8748322346 0 0.3289773684 -0.5338740412 1.8801948696 0 1.391389694 1.4836509557 -1.1611065735 0 1.5985455547 1.3507970901 0.6013357346 0 -0.4827454774 1.67930949 1.6348501081 0 -3.974118584 1.3401681727 -1.8482693594 0 -2.5159408559 3.047529701 1.8191559626 0 -2.2086708187 -1.0110526641 2.2206222295 0 5.085293997 -0.7491186965 -1.2494632217 0 -2.3952553329 -4.5083011109 -0.042709735