Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization prochloraz CONF242 water EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 626 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H16Cl3N3O2)] C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 360.5383999999998 0 1 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2940726/Gau-1357.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940726/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/water/CONF242/opt-b3l #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 prochloraz CONF242 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7205 1.7236 1.725 1.4334 1.3443 1.2174 1.4649 1.4516 1.3397 1.4246 1.3795 1.3667 1.2992 1.3726 1.5223 1.0913 1.0916 1.514 1.0929 1.086 1.5207 1.0919 1.0909 1.0897 1.0919 1.0897 1.0914 1.0913 1.3961 1.3953 1.3548 1.0762 1.0755 1.3832 1.385 1.078 1.3836 1.0808 1.3827 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 119.2147 116.1022 116.6205 126.9658 121.3913 131.5501 106.4154 105.7103 115.3041 106.8092 108.9415 109.6271 109.7379 105.9847 114.0558 108.4296 111.3088 106.3598 110.6363 105.5446 110.5881 110.247 110.1727 109.1867 109.8244 106.7412 110.5301 109.4943 110.7781 107.6405 110.6479 107.6472 123.6365 117.4644 118.8109 111.0086 111.4755 111.4369 107.4984 107.5807 107.644 119.5725 123.3068 117.07 105.5958 122.6076 131.7729 111.7482 123.3409 124.8798 119.357 118.4909 122.1498 119.6343 118.3487 121.9762 110.5065 121.8658 127.6277 118.6826 120.2513 121.0623 118.8029 120.1956 120.9951 119.3387 119.3906 121.2653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 -132.0615 109.5241 -9.049 122.5044 -60.1624 -106.0825 15.9875 130.0552 79.8746 -158.0554 -43.9877 67.2095 -51.0773 -166.7471 -119.4589 122.2543 6.5845 1.3034 177.7967 -171.9981 4.4953 33.5085 -143.2014 -135.9657 47.3245 -173.314 8.264 -1.5077 -179.9298 171.7105 -6.349 1.0664 -176.9931 -0.1588 177.8651 -0.8465 179.1959 -179.1587 59.9942 -57.5607 60.2964 -60.5507 -178.1056 -55.7163 -176.5634 65.8817 65.8063 -174.6549 -57.2819 -174.731 -55.1922 62.1808 -60.589 58.9498 176.3228 -178.3468 -58.5315 61.7596 -56.8713 62.9439 -176.7649 59.85 179.6652 -60.0437 -0.2458 179.1826 -177.7429 1.6855 -2.3175 -179.9557 175.0778 -2.5605 1.4782 -178.5673 179.6958 -0.3497 179.7548 -0.9493 0.3216 179.6176 -176.2664 2.8216 1.401 -179.511 179.2771 -1.5773 -0.0129 179.1327 179.8849 0.7398 0.8044 -178.3407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 649 A 626 A 1007 649 2496.4985137641 39 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= 626 RedAO= T EigKep= 1.69D-06 NBF= 626 NBsUse= 623 1.00D-06 EigRej= 9.86D-07 NBFU= 623 Berny optimization. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00479 0.00659 0.00850 0.01118 0.01407 0.01771 0.01855 0.01911 0.02172 0.02209 0.02261 0.02277 0.02299 0.02302 0.02308 0.02310 0.02352 0.02439 0.02514 0.02575 0.02642 0.02788 0.03795 0.03935 0.04117 0.04811 0.04970 0.05265 0.05435 0.05580 0.05612 0.05702 0.06039 0.06843 0.08193 0.09461 0.09845 0.09874 0.11464 0.12151 0.13085 0.13556 0.15306 0.15911 0.15978 0.15999 0.16000 0.16000 0.16007 0.16040 0.17330 0.19842 0.21838 0.22206 0.23186 0.23314 0.23477 0.23815 0.24028 0.24527 0.24886 0.24967 0.24995 0.25008 0.26214 0.27961 0.29581 0.29919 0.30335 0.31130 0.32972 0.33185 0.33448 0.34096 0.34531 0.34627 0.34642 0.34652 0.34661 0.34671 0.34810 0.34846 0.34908 0.35209 0.35755 0.35880 0.35905 0.36250 0.36457 0.36620 0.37037 0.40197 0.41188 0.42911 0.44296 0.44798 0.46242 0.46948 0.47124 0.48295 0.48464 0.50395 0.51331 0.51840 0.53671 0.59382 0.63633 0.68225 0.75051 0.95578 -2.35123471e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.30902 3.31693 3.32406 2.75537 2.57107 2.32858 2.79867 2.77328 2.53794 2.72019 2.62897 2.60200 2.48013 2.62395 2.88999 2.06156 2.06352 2.86936 2.06808 2.05138 2.88950 2.06474 2.06392 2.06033 2.06048 2.06592 2.06899 2.06860 2.65420 2.65358 2.57254 2.03397 2.03244 2.62520 2.62728 2.03773 2.62331 2.04282 2.62201 2.04326 2.06337 2.03456 2.03920 2.20593 2.12908 2.28278 1.86014 1.84479 1.99427 1.86119 1.88805 1.92020 1.92095 1.87464 1.99211 1.88346 1.92770 1.86144 1.92729 1.86580 1.93554 1.91120 1.90907 1.91684 1.92165 1.86829 1.92238 1.89612 1.90945 1.88915 1.94361 1.90233 2.16177 2.04991 2.07081 1.93497 1.93992 1.94026 1.88192 1.88245 1.88188 2.08831 2.15658 2.03708 1.84527 2.12138 2.31640 1.94673 2.13533 2.20068 2.08665 2.06152 2.13501 2.09268 2.05638 2.13354 1.92751 2.12447 2.23121 2.06741 2.10102 2.11472 2.06822 2.09941 2.11543 2.07983 2.07955 2.12375 -2.35988 1.85687 -0.21800 2.13848 -1.05789 -1.87229 0.25311 2.26484 1.35334 -2.80443 -0.79270 1.16518 -0.90047 -2.93429 -2.06959 2.14794 0.11412 0.05706 -3.12557 -2.99113 0.10943 0.62360 -2.47959 -2.33512 0.84488 -3.02187 0.13544 -0.02443 3.13289 2.99785 -0.11360 0.01789 -3.09355 -0.00364 3.10643 -0.01259 3.12628 -3.13173 1.03333 -1.00900 1.05880 -1.05932 -3.10166 -1.00363 -3.12174 1.11911 1.14922 -3.06325 -0.97245 -3.05580 -0.98509 1.10572 -1.03471 1.03600 3.12681 -3.13627 -1.04334 1.05309 -1.02148 1.07146 -3.11530 1.03157 3.12451 -1.06225 -0.00387 3.13345 -3.09436 0.04296 -0.03886 3.14033 3.04944 -0.05456 0.02320 -3.11547 -3.13663 0.00789 3.13413 -0.01697 -0.00325 3.12884 -3.07875 0.04635 0.02599 -3.13209 3.12508 -0.02799 -0.00693 3.12318 -3.13611 0.01696 0.02213 -3.10799 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 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0.00008 0.00013 0.00004 0.00007 0.00010 0.00004 0.00007 0.00009 0.00010 -0.00002 0.00010 -0.00002 0.00002 0.00013 0.00011 0.00022 0.00020 0.00011 0.00013 0.00005 -0.00022 -0.00008 -0.00014 0.00000 0.00009 -0.00006 0.00000 -0.00001 -0.00003 -0.00005 -0.00003 -0.00008 -0.00010 -0.00008 -0.00008 -0.00011 -0.00008 0.00007 0.00009 0.00006 0.00004 0.00006 0.00002 0.00002 0.00005 0.00001 0.00006 0.00006 0.00005 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 -0.00001 0.00011 -0.00004 0.00008 -0.00003 -0.00003 0.00001 0.00000 -0.00008 -0.00008 0.00001 0.00002 0.00002 0.00003 -0.00009 -0.00008 -0.00006 0.00001 -0.00006 0.00001 0.00002 0.00003 0.00000 0.00002 0.00006 0.00004 -0.00002 -0.00003 0.00003 0.00003 0.00001 -0.00000 0.00005 -0.00000 0.00002 0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 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0.00004 0.00004 0.00002 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00008 0.00008 0.00007 0.00010 0.00010 0.00009 0.00011 0.00011 0.00010 -0.00003 0.00006 -0.00005 0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00018 -0.00014 0.00000 0.00004 0.00003 0.00004 -0.00006 -0.00005 -0.00006 -0.00001 -0.00004 0.00002 0.00001 0.00003 0.00000 0.00002 0.00004 0.00002 -0.00002 -0.00004 3.30904 3.31696 3.32407 2.75536 2.57112 2.32858 2.79869 2.77329 2.53794 2.72022 2.62897 2.60200 2.48014 2.62394 2.89001 2.06156 2.06352 2.86939 2.06808 2.05138 2.88951 2.06474 2.06392 2.06034 2.06048 2.06591 2.06899 2.06860 2.65418 2.65358 2.57254 2.03397 2.03244 2.62522 2.62728 2.03774 2.62331 2.04282 2.62203 2.04326 2.06338 2.03456 2.03918 2.20594 2.12905 2.28281 1.86014 1.84479 1.99425 1.86120 1.88804 1.92020 1.92093 1.87468 1.99213 1.88343 1.92769 1.86142 1.92733 1.86581 1.93555 1.91120 1.90904 1.91686 1.92166 1.86829 1.92242 1.89610 1.90946 1.88917 1.94358 1.90232 2.16178 2.04989 2.07081 1.93497 1.93992 1.94026 1.88192 1.88245 1.88188 2.08832 2.15655 2.03710 1.84528 2.12136 2.31641 1.94673 2.13533 2.20068 2.08667 2.06151 2.13500 2.09267 2.05639 2.13355 1.92750 2.12447 2.23121 2.06740 2.10102 2.11472 2.06821 2.09943 2.11543 2.07982 2.07955 2.12376 -2.35981 1.85691 -0.21795 2.13836 -1.05800 -1.87217 0.25324 2.26502 1.35340 -2.80438 -0.79260 1.16522 -0.90039 -2.93419 -2.06948 2.14809 0.11429 0.05715 -3.12555 -2.99112 0.10937 0.62357 -2.47956 -2.33516 0.84489 -3.02163 0.13553 -0.02417 3.13299 2.99760 -0.11365 0.01763 -3.09362 -0.00349 3.10638 -0.01258 3.12627 -3.13174 1.03330 -1.00902 1.05877 -1.05937 -3.10169 -1.00368 -3.12183 1.11904 1.14927 -3.06321 -0.97242 -3.05580 -0.98509 1.10570 -1.03470 1.03601 3.12680 -3.13619 -1.04325 1.05316 -1.02138 1.07156 -3.11521 1.03169 3.12462 -1.06215 -0.00390 3.13351 -3.09441 0.04300 -0.03885 3.14032 3.04947 -0.05455 0.02303 -3.11561 -3.13663 0.00793 3.13415 -0.01693 -0.00332 3.12878 -3.07881 0.04635 0.02595 -3.13208 3.12509 -0.02796 -0.00693 3.12320 -3.13607 0.01698 0.02211 -3.10802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000761 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.139499e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7511 1.7552 1.759 1.4581 1.3606 1.2322 1.481 1.4676 1.343 1.4395 1.3912 1.3769 1.3124 1.3885 1.5293 1.0909 1.092 1.5184 1.0944 1.0855 1.5291 1.0926 1.0922 1.0903 1.0904 1.0932 1.0949 1.0947 1.4045 1.4042 1.3613 1.0763 1.0755 1.3892 1.3903 1.0783 1.3882 1.081 1.3875 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 118.2227 116.5716 116.8374 126.3903 121.9871 130.7937 106.578 105.6986 114.2632 106.6381 108.1773 110.0192 110.0624 107.4088 114.1392 107.9146 110.4491 106.6528 110.4257 106.9027 110.8985 109.5035 109.3818 109.8267 110.1026 107.0454 110.1442 108.6397 109.4033 108.2406 111.3609 108.9954 123.8603 117.4514 118.6486 110.8655 111.1494 111.1688 107.8261 107.8563 107.8238 119.6511 123.563 116.7162 105.7262 121.546 132.7199 111.5393 122.3456 126.0898 119.5563 118.1161 122.3271 119.9016 117.8217 122.2431 110.438 121.7231 127.8387 118.4536 120.3797 121.1644 118.5003 120.2876 121.2052 119.1652 119.1494 121.6822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 -135.2111 106.391 -12.4907 122.5259 -60.6128 -107.2745 14.5024 129.766 77.5409 -160.6823 -45.4186 66.76 -51.5933 -168.1224 -118.579 123.0677 6.5386 3.2696 -179.0818 -171.3789 6.2697 35.7297 -142.0701 -133.7924 48.4079 -173.1405 7.7603 -1.3995 179.5012 171.7639 -6.5088 1.0251 -177.2476 -0.2086 177.9855 -0.7215 179.1229 -179.435 59.2057 -57.8115 60.6646 -60.6947 -177.7119 -57.5036 -178.8628 64.12 65.8457 -175.5115 -55.7171 -175.0843 -56.4415 63.353 -59.2843 59.3585 179.1529 -179.6952 -59.7789 60.3374 -58.5262 61.3901 -178.4936 59.1048 179.0211 -60.8626 -0.2215 179.5337 -177.2937 2.4615 -2.2265 179.9277 174.7198 -3.126 1.3293 -178.5032 -179.7156 0.452 179.5722 -0.9723 -0.1864 179.2691 -176.3995 2.6559 1.489 -179.4556 179.0539 -1.6039 -0.3971 178.9451 -179.6859 0.9719 1.2678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0541616040 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.389060 0.000000 5.350943 5.351938 0.000000 2.921774 3.009616 5.859012 0.000000 3.673306 7.382835 8.325197 4.657873 0.000000 3.583013 5.459110 7.621204 2.983968 2.254696 0.000000 3.549908 6.784412 8.668057 3.828101 2.260830 2.379820 0.000000 4.355700 7.315972 9.413258 4.501866 4.365578 4.320906 2.207163 0.000000 4.200109 5.688739 7.404647 3.768016 2.686901 1.464915 3.706284 5.747225 0.000000 4.161889 4.630127 7.820971 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4.759738 4.057935 5.268777 5.154691 5.480540 6.496048 6.398182 6.958408 2.277912 3.284935 0.000000 4.449546 5.087407 8.498160 2.691321 3.865586 2.108389 2.472878 3.442890 3.423802 1.085546 4.431294 2.152773 2.647087 5.773542 3.999530 3.556891 2.437583 4.738326 5.001604 3.983855 6.103253 6.311540 6.755332 3.515473 4.044823 1.751257 0.000000 3.244738 4.642259 5.393689 3.116244 3.894940 2.779088 4.663548 6.304312 2.156008 3.392569 1.092616 3.010547 3.570637 2.159893 2.830424 5.946447 5.008209 2.805160 3.537220 6.789570 3.460458 4.075293 4.015510 2.493958 3.061403 3.913316 4.302927 0.000000 3.047586 6.246645 6.293699 4.114261 2.693752 2.766617 4.164046 6.034445 2.154130 3.977674 1.092179 4.169318 2.922456 2.163064 4.013359 5.208407 4.846308 3.505972 5.010129 6.215229 4.133109 5.475948 5.071370 3.058408 2.515438 4.559215 4.712958 1.756777 0.000000 4.947788 2.851761 7.284353 2.081081 5.602234 3.417827 4.647122 5.341129 4.067584 2.128522 4.626686 1.090281 4.473214 5.727905 3.034082 5.898698 4.288617 4.308344 3.365211 6.214400 5.446227 4.723395 5.589758 3.682274 5.028340 2.386297 2.458518 4.015930 5.252267 0.000000 4.258020 3.057536 6.282836 2.090743 4.864301 2.760701 4.656501 5.907594 2.826919 2.168062 3.050583 1.090359 3.977894 4.020309 2.481388 6.009277 4.652626 3.501188 2.875912 6.619671 4.487880 4.006227 4.664959 2.442680 3.889017 2.478844 3.065309 2.375220 3.828899 1.775242 0.000000 5.023136 6.671529 5.927470 5.604854 5.015182 4.688260 6.562553 8.430963 3.474889 5.595696 2.173470 5.406621 5.246551 1.093237 5.114453 7.642848 7.182942 4.736125 5.529667 8.678934 4.780493 5.565992 5.186789 3.766626 3.751854 5.865173 6.560025 2.498655 2.506226 6.348480 4.596856 0.000000 5.657058 6.200360 6.838924 5.359717 5.077789 4.170400 6.415686 8.364189 2.777459 4.820935 2.178254 4.712735 5.067523 1.094865 5.164393 7.532885 7.077268 5.253275 5.485241 8.606294 5.608323 5.816962 5.853747 2.575727 3.090372 4.785545 5.879480 2.521815 3.078390 5.509997 3.803288 1.768258 0.000000 5.545009 7.486693 7.567587 6.001954 4.225602 4.168121 6.065350 8.166296 2.782095 5.258317 2.178338 5.534823 4.636127 1.094654 5.901268 6.966944 6.967634 5.659725 6.538797 8.163324 6.045587 6.875297 6.623467 3.135498 2.554254 5.337687 6.194500 3.076194 2.522541 6.477545 4.855752 1.768427 1.769377 0.000000 5.344469 8.894214 10.633439 5.922223 2.703462 3.910168 2.158871 3.318701 4.922566 4.648017 5.778743 5.934466 2.737500 6.975306 6.863431 1.076333 3.242392 6.741532 8.211899 2.236021 7.942421 9.238365 9.096241 5.694627 4.664863 5.127273 4.219392 6.285341 5.339085 6.591452 6.542283 7.700150 7.577840 6.814340 0.000000 2.949781 5.164078 7.529517 2.275376 3.941149 3.068624 2.153437 2.131233 4.415017 2.819799 4.796957 3.039574 2.900670 6.319444 3.306088 3.246986 1.075521 3.597790 4.562428 3.202271 4.949405 5.701294 5.838371 4.896265 5.099569 3.853703 2.291536 4.484510 4.654594 3.539085 3.943372 6.818937 6.713514 6.833090 4.222817 0.000000 6.022814 9.284937 11.300951 6.418600 4.967987 5.598515 3.249290 2.159953 6.936864 5.798058 7.670019 6.792010 4.583111 9.071439 7.429952 2.194765 3.177139 7.382172 8.739075 1.078322 8.607415 9.813951 9.734912 7.610288 6.993608 6.442849 4.956157 7.857419 7.219008 7.191589 7.678041 9.696728 9.642170 9.131582 2.753695 4.188461 0.000000 2.828148 5.613674 2.870625 4.538416 6.117038 5.858207 6.412104 7.098111 5.871945 6.342737 4.658190 5.590786 5.958580 5.402535 3.422231 7.517193 6.159774 2.148813 3.861339 7.871881 1.081014 3.405376 2.156117 6.431273 6.624532 7.241632 6.792522 3.996079 4.261565 6.398998 5.379746 4.908981 6.019601 6.195222 8.092912 5.480452 8.789191 0.000000 5.610945 2.823996 2.870503 4.582102 8.381844 6.906081 8.174444 8.723990 6.829554 6.552084 6.003823 5.113480 7.722783 6.498385 3.421696 9.532068 7.670291 3.860428 2.149030 9.801689 3.405845 1.081248 2.156116 6.692404 7.870218 7.089431 7.123424 4.926142 6.414660 5.283355 4.661473 6.217434 6.372653 7.587029 10.249026 6.649881 10.800529 4.302659 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3120243 0.1279155 0.1242518 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= 640 639 640 640 640 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2472.2710065960 39 39 39 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 -0.0534571071 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 649 A 626 A 626 1007 649 97 97 2486.2360447131 39 39 39 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 -0.0554156296 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 649 A 626 A 626 1007 649 97 97 2479.7657342016 39 39 39 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 -0.0529956213 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 649 A 626 A 626 1007 649 97 97 2472.3086279873 39 39 39 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 -0.0520951312 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 649 A 626 A 626 1007 649 97 97 2472.1154557230 39 39 39 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 -0.0533539180 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 649 A 626 A 626 1007 649 97 97 2453.3457098826 39 39 39 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 -0.0520288500 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 649 A 626 A 626 1007 649 97 97 2478.9221376851 39 39 39 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 -0.0541048248 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 649 A 626 A 626 1007 649 97 97 2474.6301280502 39 39 39 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 -0.0538758887 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 649 A 626 A 626 1007 649 97 97 2477.5388563075 39 39 39 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 -0.0540984814 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 649 A 626 A 626 1007 649 97 97 2475.5062919367 39 39 39 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 -0.0539484904 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 649 A 626 A 626 1007 649 97 97 2475.9743166311 39 39 39 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 -0.0539747795 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 649 A 626 A 626 1007 649 97 97 2475.9309283565 39 39 39 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 -0.0539725007 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 649 A 626 A 626 1007 649 97 97 2475.7506802748 39 39 39 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 -0.0539587155 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 649 A 626 A 626 1007 649 97 97 2475.8778627454 39 39 39 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 -0.0539687428 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= 626 RedAO= T EigKep= 1.09D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.59D-07 NBFU= 624 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= 640 640 640 640 640 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.31171511266 -2276.51150631894 -0.199791206278 -2276.84405967160 -0.332553352655 -2276.88007638545 -0.036016713853 -2276.90064346562 -0.020567080172 -2276.90112811895 -0.000484653329 -2276.90117792382 -0.000049804869 -2276.90118425137 -0.000006327544 -2276.90118474775 -0.000000496384 -2276.90118484327 -0.000000095520 -2276.90118484660 -0.000000003330 -2276.90118484747 -0.000000000868 -2276.90118484774 -0.000000000273 -2276.90118484738 0.000000000364 -2276.90118484756 -0.000000000188 -2276.90118485 15 2.270577708069e+03 -1.036059725439e+04 3.316664652048e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. -1.34151549e+00 9.20797100e-01 2.96803078e+00 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 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007389514 0.011133326 0.006033504 0.001132088 -0.014597280 0.004251481 0.009376212 0.004077148 -0.012049567 -0.001156473 0.003722413 0.012140030 -0.009566770 0.016174212 -0.011763105 -0.000852051 0.001233894 0.000285297 0.000043795 -0.001496785 -0.001940181 0.009011226 0.001223747 0.012899482 -0.004813741 -0.004065746 -0.006401812 0.000047609 -0.006337114 0.006691386 0.003767520 0.001149329 -0.000769621 -0.007257149 -0.009558616 -0.001912092 0.004424549 -0.011924222 0.003998056 -0.000946405 0.000120066 -0.003390404 0.002088802 0.000777409 -0.004892472 -0.009855931 0.005161924 0.002038031 0.012072312 -0.009754991 -0.008090252 0.004488174 -0.002637074 -0.003151434 0.001633259 0.005474916 -0.003373111 -0.006883714 0.007971435 0.009018237 0.000224869 0.004596017 -0.001967361 0.002763955 -0.003427142 -0.002717522 -0.004880865 -0.002114031 0.006562614 0.001140631 -0.000378639 0.000215327 -0.000199578 0.001751764 0.000960449 -0.001340958 -0.000838477 -0.001150998 0.000904569 0.001429571 -0.000484138 0.000311756 -0.000301962 0.001269088 -0.000348781 0.001284935 0.001292268 0.001558845 -0.000432682 0.001299366 0.001426899 0.001577729 -0.000051230 0.001619379 0.000997410 -0.001593285 -0.000215554 -0.002441903 0.000147158 -0.002171804 0.001001581 0.000008534 0.000432099 -0.000512434 -0.001446307 -0.000789152 -0.000250367 -0.002042760 -0.000284227 0.000195007 0.000384970 0.000105572 0.000390376 -0.000101391 0.000378548 -0.000374746 -0.000206234 0.016174212 0.005097738 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.90556550741 -2276.90557420764 -0.000008700224 -2276.90557415058 0.000000057054 -2276.90557434924 -0.000000198663 -2276.90557435426 -0.000000005020 -2276.90557435480 -0.000000000531 -2276.90557435510 -0.000000000305 -2276.90557435496 0.000000000144 -2276.90557435506 -0.000000000098 -2276.90557435511 -0.000000000053 -2276.90557436 10 2.269888316375e+03 -1.031882970567e+04 3.296202336268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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) PT157984S Fri Dec 10 04:46:04 2021 -1.37307649e+00 6.81077768e-01 3.15903127e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.9055744 1.369E-9 7.015E-6 3.7581866,5.0641227,-8.8223092,9.8588998,-3.7631317,-4.3215314 C01 [X(C15H16Cl3N3O2)] -0.5239547 -3.0571442 -1.6456079 -0.000005733 0.000004250 -0.000001967 -0.000000764 -0.000003257 0.000000435 -0.000005279 0.000000142 -0.000005439 -0.000006765 -0.000016176 0.000016634 0.000001486 -0.000006671 0.000007879 -0.000006947 0.000007455 0.000013087 0.000013548 0.000008701 0.000009967 -0.000000022 0.000013613 0.000001909 -0.000011161 -0.000010205 0.000002947 0.000003243 -0.000000430 0.000006591 0.000004032 -0.000001620 -0.000003877 0.000006498 0.000003275 -0.000001192 0.000000697 0.000008068 -0.000022773 -0.000003814 -0.000000648 -0.000000452 0.000014253 0.000020851 -0.000025940 -0.000003451 -0.000012719 0.000002813 -0.000004912 -0.000013260 -0.000000890 -0.000004387 -0.000014262 0.000009811 0.000000525 0.000002951 -0.000003581 0.000015258 0.000005411 0.000001564 0.000003817 0.000003134 -0.000014672 0.000001866 -0.000010325 -0.000000689 -0.000003696 0.000007963 -0.000006374 0.000000549 0.000001072 0.000003633 0.000001799 0.000003027 0.000003597 0.000002287 0.000000462 0.000000367 -0.000001140 0.000002788 0.000001700 -0.000001266 0.000000834 0.000001352 -0.000003753 0.000000247 0.000002549 0.000004721 0.000000947 0.000000279 -0.000001868 -0.000001419 -0.000000391 -0.000005755 -0.000003610 0.000002296 -0.000004584 -0.000001474 0.000003001 -0.000003871 -0.000002546 0.000003032 0.000002231 -0.000001607 0.000002690 0.000003396 0.000000261 -0.000000845 0.000005599 0.000003518 0.000000605 -0.000003805 -0.000000947 -0.000004321 -0.000002831 0.000002204 -0.000005336 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization prochloraz CONF242 water EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization prochloraz CONF242 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prochloraz/water/CONF242/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7511 1.7552 1.759 1.4581 1.3606 1.2322 1.481 1.4676 1.343 1.4395 1.3912 1.3769 1.3124 1.3885 1.5293 1.0909 1.092 1.5184 1.0944 1.0855 1.5291 1.0926 1.0922 1.0903 1.0904 1.0932 1.0949 1.0947 1.4045 1.4042 1.3613 1.0763 1.0755 1.3892 1.3903 1.0783 1.3882 1.081 1.3875 1.0812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 118.2227 116.5716 116.8374 126.3903 121.9871 130.7937 106.578 105.6986 114.2632 106.6381 108.1773 110.0192 110.0624 107.4088 114.1392 107.9146 110.4491 106.6528 110.4257 106.9027 110.8985 109.5035 109.3818 109.8267 110.1026 107.0454 110.1442 108.6397 109.4033 108.2406 111.3609 108.9954 123.8603 117.4514 118.6486 110.8655 111.1494 111.1688 107.8261 107.8563 107.8238 119.6511 123.563 116.7162 105.7262 121.546 132.7199 111.5393 122.3456 126.0898 119.5563 118.1161 122.3271 119.9016 117.8217 122.2431 110.438 121.7231 127.8387 118.4536 120.3797 121.1644 118.5003 120.2876 121.2052 119.1652 119.1494 121.6822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 -135.2111 106.391 -12.4907 122.5259 -60.6128 -107.2745 14.5024 129.766 77.5409 -160.6823 -45.4186 66.76 -51.5933 -168.1224 -118.579 123.0677 6.5386 3.2696 -179.0818 -171.3789 6.2697 35.7297 -142.0701 -133.7924 48.4079 -173.1405 7.7603 -1.3995 179.5012 171.7639 -6.5088 1.0251 -177.2476 -0.2086 177.9855 -0.7215 179.1229 -179.435 59.2057 -57.8115 60.6646 -60.6947 -177.7119 -57.5036 -178.8628 64.12 65.8457 -175.5115 -55.7171 -175.0843 -56.4415 63.353 -59.2843 59.3585 179.1529 -179.6952 -59.7789 60.3374 -58.5262 61.3901 -178.4936 59.1048 179.0211 -60.8626 -0.2215 179.5337 -177.2937 2.4615 -2.2265 179.9277 174.7198 -3.126 1.3293 -178.5032 -179.7156 0.452 179.5722 -0.9723 -0.1864 179.2691 -176.3995 2.6559 1.489 -179.4556 179.0539 -1.6039 -0.3971 178.9451 -179.6859 0.9719 1.2678 -178.0744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00215 0.00297 0.00456 0.00520 0.00609 0.00841 0.01039 0.01173 0.01206 0.01533 0.01669 0.01728 0.01865 0.02138 0.02229 0.02338 0.02521 0.02597 0.02821 0.02951 0.03200 0.03774 0.03879 0.04091 0.04309 0.04464 0.04494 0.04502 0.04727 0.05157 0.05230 0.05551 0.06001 0.06156 0.06798 0.07114 0.08441 0.08607 0.09840 0.09939 0.10622 0.10730 0.10768 0.11599 0.12006 0.12077 0.12149 0.13046 0.13729 0.14052 0.15148 0.15505 0.15636 0.15778 0.15836 0.18151 0.18496 0.18915 0.19371 0.20280 0.21220 0.22030 0.22785 0.23322 0.24004 0.24072 0.24772 0.25292 0.25619 0.26454 0.26627 0.27671 0.28179 0.29507 0.29548 0.31576 0.32371 0.32825 0.33108 0.33168 0.33359 0.33517 0.33629 0.33785 0.34002 0.34123 0.34453 0.34582 0.35425 0.36487 0.36519 0.36605 0.37249 0.37637 0.37856 0.38018 0.39720 0.40917 0.42235 0.42641 0.45510 0.46383 0.46507 0.49355 0.49501 0.52518 0.57222 0.59976 0.70529 0.74504 0.78138 Angle between quadratic step and forces= 64.68 degrees. 1 2 0.00014429 0.00000004 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.30902 3.31693 3.32406 2.75537 2.57107 2.32858 2.79867 2.77328 2.53794 2.72019 2.62897 2.60200 2.48013 2.62395 2.88999 2.06156 2.06352 2.86936 2.06808 2.05138 2.88950 2.06474 2.06392 2.06033 2.06048 2.06592 2.06899 2.06860 2.65420 2.65358 2.57254 2.03397 2.03244 2.62520 2.62728 2.03773 2.62331 2.04282 2.62201 2.04326 2.06337 2.03456 2.03920 2.20593 2.12908 2.28278 1.86014 1.84479 1.99427 1.86119 1.88805 1.92020 1.92095 1.87464 1.99211 1.88346 1.92770 1.86144 1.92729 1.86580 1.93554 1.91120 1.90907 1.91684 1.92165 1.86829 1.92238 1.89612 1.90945 1.88915 1.94361 1.90233 2.16177 2.04991 2.07081 1.93497 1.93992 1.94026 1.88192 1.88245 1.88188 2.08831 2.15658 2.03708 1.84527 2.12138 2.31640 1.94673 2.13533 2.20068 2.08665 2.06152 2.13501 2.09268 2.05638 2.13354 1.92751 2.12447 2.23121 2.06741 2.10102 2.11472 2.06822 2.09941 2.11543 2.07983 2.07955 2.12375 -2.35988 1.85687 -0.21800 2.13848 -1.05789 -1.87229 0.25311 2.26484 1.35334 -2.80443 -0.79270 1.16518 -0.90047 -2.93429 -2.06959 2.14794 0.11412 0.05706 -3.12557 -2.99113 0.10943 0.62360 -2.47959 -2.33512 0.84488 -3.02187 0.13544 -0.02443 3.13289 2.99785 -0.11360 0.01789 -3.09355 -0.00364 3.10643 -0.01259 3.12628 -3.13173 1.03333 -1.00900 1.05880 -1.05932 -3.10166 -1.00363 -3.12174 1.11911 1.14922 -3.06325 -0.97245 -3.05580 -0.98509 1.10572 -1.03471 1.03600 3.12681 -3.13627 -1.04334 1.05309 -1.02148 1.07146 -3.11530 1.03157 3.12451 -1.06225 -0.00387 3.13345 -3.09436 0.04296 -0.03886 3.14033 3.04944 -0.05456 0.02320 -3.11547 -3.13663 0.00789 3.13413 -0.01697 -0.00325 3.12884 -3.07875 0.04635 0.02599 -3.13209 3.12508 -0.02799 -0.00693 3.12318 -3.13611 0.01696 0.02213 -3.10799 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00008 -0.00002 0.00002 0.00002 -0.00002 0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00005 0.00005 -0.00004 -0.00003 -0.00005 0.00006 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00000 0.00008 -0.00005 0.00003 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00005 -0.00008 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00017 0.00017 0.00020 -0.00033 -0.00034 0.00013 0.00014 0.00020 0.00003 0.00004 0.00009 -0.00000 0.00006 0.00009 0.00011 0.00017 0.00021 0.00003 -0.00003 -0.00008 -0.00015 -0.00008 -0.00002 0.00017 0.00023 0.00032 0.00025 0.00013 0.00006 -0.00035 -0.00029 -0.00013 -0.00007 0.00007 0.00001 0.00002 -0.00002 -0.00008 -0.00011 -0.00010 -0.00009 -0.00012 -0.00011 -0.00013 -0.00016 -0.00015 0.00014 0.00013 0.00008 0.00009 0.00007 0.00002 0.00009 0.00008 0.00003 0.00011 0.00011 0.00010 0.00014 0.00014 0.00013 0.00015 0.00015 0.00014 -0.00004 0.00001 -0.00003 0.00002 0.00008 0.00003 0.00007 0.00003 -0.00009 -0.00006 -0.00001 0.00002 -0.00000 0.00001 -0.00005 -0.00004 -0.00009 -0.00004 -0.00004 0.00001 0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00001 -0.00000 -0.00001 0.00008 -0.00002 0.00002 0.00002 -0.00002 0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00005 0.00005 -0.00004 -0.00003 -0.00005 0.00006 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00000 0.00008 -0.00005 0.00003 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00005 -0.00008 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00017 0.00017 0.00020 -0.00033 -0.00034 0.00013 0.00014 0.00020 0.00003 0.00004 0.00009 -0.00000 0.00006 0.00009 0.00011 0.00017 0.00021 0.00003 -0.00003 -0.00008 -0.00015 -0.00008 -0.00002 0.00017 0.00023 0.00032 0.00025 0.00013 0.00006 -0.00035 -0.00029 -0.00013 -0.00007 0.00007 0.00001 0.00002 -0.00002 -0.00008 -0.00011 -0.00010 -0.00009 -0.00012 -0.00011 -0.00013 -0.00016 -0.00015 0.00014 0.00013 0.00008 0.00009 0.00007 0.00002 0.00009 0.00008 0.00003 0.00011 0.00011 0.00010 0.00014 0.00014 0.00013 0.00015 0.00015 0.00014 -0.00004 0.00001 -0.00003 0.00002 0.00008 0.00003 0.00007 0.00003 -0.00009 -0.00006 -0.00001 0.00002 -0.00000 0.00001 -0.00005 -0.00004 -0.00009 -0.00004 -0.00004 0.00001 0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00004 3.30903 3.31694 3.32406 2.75536 2.57115 2.32856 2.79869 2.77329 2.53792 2.72025 2.62896 2.60199 2.48014 2.62393 2.89002 2.06155 2.06352 2.86939 2.06808 2.05139 2.88950 2.06474 2.06392 2.06034 2.06049 2.06591 2.06899 2.06859 2.65415 2.65358 2.57255 2.03397 2.03244 2.62524 2.62727 2.03774 2.62329 2.04282 2.62204 2.04326 2.06334 2.03457 2.03919 2.20593 2.12904 2.28278 1.86014 1.84479 1.99427 1.86119 1.88804 1.92021 1.92091 1.87469 1.99216 1.88342 1.92767 1.86139 1.92735 1.86581 1.93554 1.91122 1.90904 1.91686 1.92166 1.86829 1.92246 1.89608 1.90948 1.88914 1.94358 1.90231 2.16180 2.04991 2.07079 1.93497 1.93992 1.94026 1.88192 1.88245 1.88188 2.08836 2.15650 2.03711 1.84527 2.12137 2.31641 1.94672 2.13534 2.20068 2.08669 2.06150 2.13499 2.09265 2.05641 2.13355 1.92750 2.12448 2.23120 2.06740 2.10101 2.11473 2.06820 2.09944 2.11542 2.07982 2.07954 2.12377 -2.35971 1.85704 -0.21780 2.13815 -1.05824 -1.87216 0.25326 2.26504 1.35337 -2.80439 -0.79261 1.16518 -0.90041 -2.93420 -2.06948 2.14811 0.11433 0.05710 -3.12560 -2.99121 0.10928 0.62352 -2.47961 -2.33495 0.84510 -3.02155 0.13570 -0.02430 3.13295 2.99750 -0.11389 0.01776 -3.09362 -0.00357 3.10644 -0.01258 3.12627 -3.13181 1.03323 -1.00910 1.05871 -1.05944 -3.10176 -1.00376 -3.12191 1.11895 1.14937 -3.06312 -0.97237 -3.05571 -0.98502 1.10574 -1.03461 1.03608 3.12683 -3.13617 -1.04323 1.05318 -1.02134 1.07160 -3.11517 1.03172 3.12466 -1.06211 -0.00391 3.13346 -3.09439 0.04298 -0.03878 3.14036 3.04951 -0.05453 0.02311 -3.11553 -3.13664 0.00791 3.13412 -0.01696 -0.00330 3.12879 -3.07884 0.04632 0.02595 -3.13208 3.12510 -0.02796 -0.00692 3.12321 -3.13609 0.01697 0.02210 -3.10802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000630 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.238495e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7511 1.7552 1.759 1.4581 1.3606 1.2322 1.481 1.4676 1.343 1.4395 1.3912 1.3769 1.3124 1.3885 1.5293 1.0909 1.092 1.5184 1.0944 1.0855 1.5291 1.0926 1.0922 1.0903 1.0904 1.0932 1.0949 1.0947 1.4045 1.4042 1.3613 1.0763 1.0755 1.3892 1.3903 1.0783 1.3882 1.081 1.3875 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 118.2227 116.5716 116.8374 126.3903 121.9871 130.7937 106.578 105.6986 114.2632 106.6381 108.1773 110.0192 110.0624 107.4088 114.1392 107.9146 110.4491 106.6528 110.4257 106.9027 110.8985 109.5035 109.3818 109.8267 110.1026 107.0454 110.1442 108.6397 109.4033 108.2406 111.3609 108.9954 123.8603 117.4514 118.6486 110.8655 111.1494 111.1688 107.8261 107.8563 107.8238 119.6511 123.563 116.7162 105.7262 121.546 132.7199 111.5393 122.3456 126.0898 119.5563 118.1161 122.3271 119.9016 117.8217 122.2431 110.438 121.7231 127.8387 118.4536 120.3797 121.1644 118.5003 120.2876 121.2052 119.1652 119.1494 121.6822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 -135.2111 106.391 -12.4907 122.5259 -60.6128 -107.2745 14.5024 129.766 77.5409 -160.6823 -45.4186 66.76 -51.5933 -168.1224 -118.579 123.0677 6.5386 3.2696 -179.0818 -171.3789 6.2697 35.7297 -142.0701 -133.7924 48.4079 -173.1405 7.7603 -1.3995 179.5012 171.7639 -6.5088 1.0251 -177.2476 -0.2086 177.9855 -0.7215 179.1229 -179.435 59.2057 -57.8115 60.6646 -60.6947 -177.7119 -57.5036 -178.8628 64.12 65.8457 -175.5115 -55.7171 -175.0843 -56.4415 63.353 -59.2843 59.3585 179.1529 -179.6952 -59.7789 60.3374 -58.5262 61.3901 -178.4936 59.1048 179.0211 -60.8626 -0.2215 179.5337 -177.2937 2.4615 -2.2265 179.9277 174.7198 -3.126 1.3293 -178.5032 -179.7156 0.452 179.5722 -0.9723 -0.1864 179.2691 -176.3995 2.6559 1.489 -179.4556 179.0539 -1.6039 -0.3971 178.9451 -179.6859 0.9719 1.2678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 649 A 626 A 626 1007 649 97 97 2475.8778627454 39 39 39 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 -0.0539687428 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.464984 0.000000 5.407989 5.406345 0.000000 2.961072 3.056549 5.920690 0.000000 3.746416 7.498337 8.536856 4.682138 0.000000 3.653207 5.548235 7.758930 3.005850 2.272939 0.000000 3.622911 6.779838 8.772089 3.780611 2.286010 2.393635 0.000000 4.392565 7.198284 9.406947 4.399044 4.402099 4.345977 2.223799 0.000000 4.221234 5.823493 7.538338 3.803157 2.715438 1.480994 3.738965 5.782907 0.000000 4.247521 4.671756 7.914112 2.440578 3.639304 1.467554 2.908053 4.290898 2.508284 0.000000 3.614682 5.647400 6.279661 3.853742 3.220524 2.528556 4.466193 6.367700 1.529318 3.521884 0.000000 4.030382 3.164345 6.751455 1.458077 4.650048 2.506357 3.955901 4.966045 3.129527 1.518399 3.593452 0.000000 3.413143 6.533697 8.232944 3.667725 1.232233 1.343023 1.439463 3.625850 2.406858 2.509202 3.167707 3.584268 0.000000 4.957043 6.477102 6.598907 5.206343 4.350685 3.862767 5.893592 7.870240 2.518954 4.785437 1.529059 4.792963 4.519523 0.000000 2.732272 2.740457 4.560765 1.360551 5.261323 3.831558 4.763602 5.408644 4.250818 3.575238 3.793736 2.419370 4.462885 4.975653 0.000000 4.702067 8.118861 10.013922 5.129936 2.832898 3.595757 1.391192 2.258621 4.827537 4.127493 5.618663 5.289734 2.475703 6.958953 6.114353 0.000000 3.422403 6.183215 8.407450 3.246718 3.508751 3.121313 1.376919 1.312426 4.548362 3.119503 5.101198 3.768665 2.560824 6.612424 4.281437 2.219103 0.000000 1.751056 4.020325 4.006875 2.390523 4.960068 4.129110 4.790974 5.495011 4.444456 4.333885 3.639806 3.515885 4.432969 4.800080 1.404542 6.052217 4.422082 0.000000 4.014710 1.755245 4.007686 2.436261 6.548052 4.950329 6.102672 6.668537 5.152772 4.505325 4.610905 3.087535 5.751781 5.508516 1.404213 7.464597 5.581553 2.391216 0.000000 5.070796 8.306466 10.343823 5.392899 4.072885 4.555085 2.194370 1.388534 5.913816 4.777239 6.629130 5.756106 3.570495 8.052070 6.408265 1.361328 2.153290 6.387139 7.728815 0.000000 2.699778 4.533136 2.720515 3.675213 5.996178 5.345378 6.088285 6.767276 5.407313 5.626570 4.306576 4.709352 5.642768 5.143762 2.447326 7.303228 5.752463 1.389196 2.780364 7.642695 0.000000 4.529945 2.700317 2.719731 3.705882 7.376826 6.006343 7.179438 7.766478 6.003188 5.758247 5.155253 4.391457 6.738933 5.807810 2.447012 8.525754 6.698831 2.779301 1.390298 8.811643 2.423942 0.000000 3.989353 3.990093 1.759017 4.161851 7.113439 6.147563 7.149406 7.788519 6.088510 6.207554 4.996301 5.036838 6.667397 5.615388 2.801883 8.432455 6.748445 2.386332 2.387267 8.752519 1.388195 1.387507 0.000000 4.988368 5.472105 7.745713 3.948229 3.732847 2.075738 4.454299 6.375338 1.090933 2.482030 2.161305 2.928907 3.263626 2.765912 4.425842 5.566489 5.135293 4.897507 5.092364 6.589036 5.832089 5.990452 6.294074 0.000000 4.900987 6.908171 8.413483 4.811861 2.486493 2.096363 3.973995 6.157030 1.091969 3.268364 2.162627 4.139218 2.581101 2.741818 5.292874 4.812330 5.025573 5.361827 6.231348 6.040995 6.280511 7.039367 7.036063 1.759361 0.000000 5.279920 5.059067 8.627549 3.358779 4.206670 2.083132 3.704219 5.131771 2.685047 1.094383 3.930059 2.110831 3.201063 4.947052 4.421415 4.759738 4.057935 5.268777 5.154691 5.480540 6.496048 6.398182 6.958408 2.277912 3.284935 0.000000 4.449546 5.087407 8.498160 2.691321 3.865586 2.108389 2.472878 3.442890 3.423802 1.085546 4.431294 2.152773 2.647087 5.773542 3.999530 3.556891 2.437583 4.738326 5.001604 3.983855 6.103253 6.311540 6.755332 3.515473 4.044823 1.751257 0.000000 3.244738 4.642259 5.393689 3.116244 3.894940 2.779088 4.663548 6.304312 2.156008 3.392569 1.092616 3.010547 3.570637 2.159893 2.830424 5.946447 5.008209 2.805160 3.537220 6.789570 3.460458 4.075293 4.015510 2.493958 3.061403 3.913316 4.302927 0.000000 3.047586 6.246645 6.293699 4.114261 2.693752 2.766617 4.164046 6.034445 2.154130 3.977674 1.092179 4.169318 2.922456 2.163064 4.013359 5.208407 4.846308 3.505972 5.010129 6.215229 4.133109 5.475948 5.071370 3.058408 2.515438 4.559215 4.712958 1.756777 0.000000 4.947788 2.851761 7.284353 2.081081 5.602234 3.417827 4.647122 5.341129 4.067584 2.128522 4.626686 1.090281 4.473214 5.727905 3.034082 5.898698 4.288617 4.308344 3.365211 6.214400 5.446227 4.723395 5.589758 3.682274 5.028340 2.386297 2.458518 4.015930 5.252267 0.000000 4.258020 3.057536 6.282836 2.090743 4.864301 2.760701 4.656501 5.907594 2.826919 2.168062 3.050583 1.090359 3.977894 4.020309 2.481388 6.009277 4.652626 3.501188 2.875912 6.619671 4.487880 4.006227 4.664959 2.442680 3.889017 2.478844 3.065309 2.375220 3.828899 1.775242 0.000000 5.023136 6.671529 5.927470 5.604854 5.015182 4.688260 6.562553 8.430963 3.474889 5.595696 2.173470 5.406621 5.246551 1.093237 5.114453 7.642848 7.182942 4.736125 5.529667 8.678934 4.780493 5.565992 5.186789 3.766626 3.751854 5.865173 6.560025 2.498655 2.506226 6.348480 4.596856 0.000000 5.657058 6.200360 6.838924 5.359717 5.077789 4.170400 6.415686 8.364189 2.777459 4.820935 2.178254 4.712735 5.067523 1.094865 5.164393 7.532885 7.077268 5.253275 5.485241 8.606294 5.608323 5.816962 5.853747 2.575727 3.090372 4.785545 5.879480 2.521815 3.078390 5.509997 3.803288 1.768258 0.000000 5.545009 7.486693 7.567587 6.001954 4.225602 4.168121 6.065350 8.166296 2.782095 5.258317 2.178338 5.534823 4.636127 1.094654 5.901268 6.966944 6.967634 5.659725 6.538797 8.163324 6.045587 6.875297 6.623467 3.135498 2.554254 5.337687 6.194500 3.076194 2.522541 6.477545 4.855752 1.768427 1.769377 0.000000 5.344469 8.894214 10.633439 5.922223 2.703462 3.910168 2.158871 3.318701 4.922566 4.648017 5.778743 5.934466 2.737500 6.975306 6.863431 1.076333 3.242392 6.741532 8.211899 2.236021 7.942421 9.238365 9.096241 5.694627 4.664863 5.127273 4.219392 6.285341 5.339085 6.591452 6.542283 7.700150 7.577840 6.814340 0.000000 2.949781 5.164078 7.529517 2.275376 3.941149 3.068624 2.153437 2.131233 4.415017 2.819799 4.796957 3.039574 2.900670 6.319444 3.306088 3.246986 1.075521 3.597790 4.562428 3.202271 4.949405 5.701294 5.838371 4.896265 5.099569 3.853703 2.291536 4.484510 4.654594 3.539085 3.943372 6.818937 6.713514 6.833090 4.222817 0.000000 6.022814 9.284937 11.300951 6.418600 4.967987 5.598515 3.249290 2.159953 6.936864 5.798058 7.670019 6.792010 4.583111 9.071439 7.429952 2.194765 3.177139 7.382172 8.739075 1.078322 8.607415 9.813951 9.734912 7.610288 6.993608 6.442849 4.956157 7.857419 7.219008 7.191589 7.678041 9.696728 9.642170 9.131582 2.753695 4.188461 0.000000 2.828148 5.613674 2.870625 4.538416 6.117038 5.858207 6.412104 7.098111 5.871945 6.342737 4.658190 5.590786 5.958580 5.402535 3.422231 7.517193 6.159774 2.148813 3.861339 7.871881 1.081014 3.405376 2.156117 6.431273 6.624532 7.241632 6.792522 3.996079 4.261565 6.398998 5.379746 4.908981 6.019601 6.195222 8.092912 5.480452 8.789191 0.000000 5.610945 2.823996 2.870503 4.582102 8.381844 6.906081 8.174444 8.723990 6.829554 6.552084 6.003823 5.113480 7.722783 6.498385 3.421696 9.532068 7.670291 3.860428 2.149030 9.801689 3.405845 1.081248 2.156116 6.692404 7.870218 7.089431 7.123424 4.926142 6.414660 5.283355 4.661473 6.217434 6.372653 7.587029 10.249026 6.649881 10.800529 4.302659 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3120243 0.1279155 0.1242518 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= 626 RedAO= T EigKep= 1.09D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.59D-07 NBFU= 624 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= 640 640 640 640 640 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.90557435503 -2276.90557436 1 2.269888316859e+03 -1.031882970638e+04 3.296202336494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12043 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= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.11D-14 1.00D-09 XBig12= 2.68D+02 5.41D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.11D-14 1.00D-09 XBig12= 3.89D+01 1.30D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 3.28D-01 4.47D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 1.81D-03 4.24D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 5.42D-06 2.44D-04. 108 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 1.34D-08 1.16D-05. 57 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 2.29D-11 3.41D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 3.25D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 753 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.101 -10.344 309.724 -21.363 -32.328 327.002 401.324 -6.451 329.981 -25.144 -40.911 349.325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT109901.300S Fri Dec 10 06:02:30 2021 -1.37307639e+00 6.81078087e-01 3.15903120e+00 3.87100503e+02 -1.03437613e+01 3.09723562e+02 -2.13630343e+01 -3.23279792e+01 3.27002189e+02 -7.7008 -1.5896 -0.0028 -0.0006 0.0007 7.4201 21.0464 34.3450 48.6622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/water/CONF242/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prochloraz CONF242 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2475.8778627454 39 39 39 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 -0.0539687428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.464984 0.000000 5.407989 5.406345 0.000000 2.961072 3.056549 5.920690 0.000000 3.746416 7.498337 8.536856 4.682138 0.000000 3.653207 5.548235 7.758930 3.005850 2.272939 0.000000 3.622911 6.779838 8.772089 3.780611 2.286010 2.393635 0.000000 4.392565 7.198284 9.406947 4.399044 4.402099 4.345977 2.223799 0.000000 4.221234 5.823493 7.538338 3.803157 2.715438 1.480994 3.738965 5.782907 0.000000 4.247521 4.671756 7.914112 2.440578 3.639304 1.467554 2.908053 4.290898 2.508284 0.000000 3.614682 5.647400 6.279661 3.853742 3.220524 2.528556 4.466193 6.367700 1.529318 3.521884 0.000000 4.030382 3.164345 6.751455 1.458077 4.650048 2.506357 3.955901 4.966045 3.129527 1.518399 3.593452 0.000000 3.413143 6.533697 8.232944 3.667725 1.232233 1.343023 1.439463 3.625850 2.406858 2.509202 3.167707 3.584268 0.000000 4.957043 6.477102 6.598907 5.206343 4.350685 3.862767 5.893592 7.870240 2.518954 4.785437 1.529059 4.792963 4.519523 0.000000 2.732272 2.740457 4.560765 1.360551 5.261323 3.831558 4.763602 5.408644 4.250818 3.575238 3.793736 2.419370 4.462885 4.975653 0.000000 4.702067 8.118861 10.013922 5.129936 2.832898 3.595757 1.391192 2.258621 4.827537 4.127493 5.618663 5.289734 2.475703 6.958953 6.114353 0.000000 3.422403 6.183215 8.407450 3.246718 3.508751 3.121313 1.376919 1.312426 4.548362 3.119503 5.101198 3.768665 2.560824 6.612424 4.281437 2.219103 0.000000 1.751056 4.020325 4.006875 2.390523 4.960068 4.129110 4.790974 5.495011 4.444456 4.333885 3.639806 3.515885 4.432969 4.800080 1.404542 6.052217 4.422082 0.000000 4.014710 1.755245 4.007686 2.436261 6.548052 4.950329 6.102672 6.668537 5.152772 4.505325 4.610905 3.087535 5.751781 5.508516 1.404213 7.464597 5.581553 2.391216 0.000000 5.070796 8.306466 10.343823 5.392899 4.072885 4.555085 2.194370 1.388534 5.913816 4.777239 6.629130 5.756106 3.570495 8.052070 6.408265 1.361328 2.153290 6.387139 7.728815 0.000000 2.699778 4.533136 2.720515 3.675213 5.996178 5.345378 6.088285 6.767276 5.407313 5.626570 4.306576 4.709352 5.642768 5.143762 2.447326 7.303228 5.752463 1.389196 2.780364 7.642695 0.000000 4.529945 2.700317 2.719731 3.705882 7.376826 6.006343 7.179438 7.766478 6.003188 5.758247 5.155253 4.391457 6.738933 5.807810 2.447012 8.525754 6.698831 2.779301 1.390298 8.811643 2.423942 0.000000 3.989353 3.990093 1.759017 4.161851 7.113439 6.147563 7.149406 7.788519 6.088510 6.207554 4.996301 5.036838 6.667397 5.615388 2.801883 8.432455 6.748445 2.386332 2.387267 8.752519 1.388195 1.387507 0.000000 4.988368 5.472105 7.745713 3.948229 3.732847 2.075738 4.454299 6.375338 1.090933 2.482030 2.161305 2.928907 3.263626 2.765912 4.425842 5.566489 5.135293 4.897507 5.092364 6.589036 5.832089 5.990452 6.294074 0.000000 4.900987 6.908171 8.413483 4.811861 2.486493 2.096363 3.973995 6.157030 1.091969 3.268364 2.162627 4.139218 2.581101 2.741818 5.292874 4.812330 5.025573 5.361827 6.231348 6.040995 6.280511 7.039367 7.036063 1.759361 0.000000 5.279920 5.059067 8.627549 3.358779 4.206670 2.083132 3.704219 5.131771 2.685047 1.094383 3.930059 2.110831 3.201063 4.947052 4.421415 4.759738 4.057935 5.268777 5.154691 5.480540 6.496048 6.398182 6.958408 2.277912 3.284935 0.000000 4.449546 5.087407 8.498160 2.691321 3.865586 2.108389 2.472878 3.442890 3.423802 1.085546 4.431294 2.152773 2.647087 5.773542 3.999530 3.556891 2.437583 4.738326 5.001604 3.983855 6.103253 6.311540 6.755332 3.515473 4.044823 1.751257 0.000000 3.244738 4.642259 5.393689 3.116244 3.894940 2.779088 4.663548 6.304312 2.156008 3.392569 1.092616 3.010547 3.570637 2.159893 2.830424 5.946447 5.008209 2.805160 3.537220 6.789570 3.460458 4.075293 4.015510 2.493958 3.061403 3.913316 4.302927 0.000000 3.047586 6.246645 6.293699 4.114261 2.693752 2.766617 4.164046 6.034445 2.154130 3.977674 1.092179 4.169318 2.922456 2.163064 4.013359 5.208407 4.846308 3.505972 5.010129 6.215229 4.133109 5.475948 5.071370 3.058408 2.515438 4.559215 4.712958 1.756777 0.000000 4.947788 2.851761 7.284353 2.081081 5.602234 3.417827 4.647122 5.341129 4.067584 2.128522 4.626686 1.090281 4.473214 5.727905 3.034082 5.898698 4.288617 4.308344 3.365211 6.214400 5.446227 4.723395 5.589758 3.682274 5.028340 2.386297 2.458518 4.015930 5.252267 0.000000 4.258020 3.057536 6.282836 2.090743 4.864301 2.760701 4.656501 5.907594 2.826919 2.168062 3.050583 1.090359 3.977894 4.020309 2.481388 6.009277 4.652626 3.501188 2.875912 6.619671 4.487880 4.006227 4.664959 2.442680 3.889017 2.478844 3.065309 2.375220 3.828899 1.775242 0.000000 5.023136 6.671529 5.927470 5.604854 5.015182 4.688260 6.562553 8.430963 3.474889 5.595696 2.173470 5.406621 5.246551 1.093237 5.114453 7.642848 7.182942 4.736125 5.529667 8.678934 4.780493 5.565992 5.186789 3.766626 3.751854 5.865173 6.560025 2.498655 2.506226 6.348480 4.596856 0.000000 5.657058 6.200360 6.838924 5.359717 5.077789 4.170400 6.415686 8.364189 2.777459 4.820935 2.178254 4.712735 5.067523 1.094865 5.164393 7.532885 7.077268 5.253275 5.485241 8.606294 5.608323 5.816962 5.853747 2.575727 3.090372 4.785545 5.879480 2.521815 3.078390 5.509997 3.803288 1.768258 0.000000 5.545009 7.486693 7.567587 6.001954 4.225602 4.168121 6.065350 8.166296 2.782095 5.258317 2.178338 5.534823 4.636127 1.094654 5.901268 6.966944 6.967634 5.659725 6.538797 8.163324 6.045587 6.875297 6.623467 3.135498 2.554254 5.337687 6.194500 3.076194 2.522541 6.477545 4.855752 1.768427 1.769377 0.000000 5.344469 8.894214 10.633439 5.922223 2.703462 3.910168 2.158871 3.318701 4.922566 4.648017 5.778743 5.934466 2.737500 6.975306 6.863431 1.076333 3.242392 6.741532 8.211899 2.236021 7.942421 9.238365 9.096241 5.694627 4.664863 5.127273 4.219392 6.285341 5.339085 6.591452 6.542283 7.700150 7.577840 6.814340 0.000000 2.949781 5.164078 7.529517 2.275376 3.941149 3.068624 2.153437 2.131233 4.415017 2.819799 4.796957 3.039574 2.900670 6.319444 3.306088 3.246986 1.075521 3.597790 4.562428 3.202271 4.949405 5.701294 5.838371 4.896265 5.099569 3.853703 2.291536 4.484510 4.654594 3.539085 3.943372 6.818937 6.713514 6.833090 4.222817 0.000000 6.022814 9.284937 11.300951 6.418600 4.967987 5.598515 3.249290 2.159953 6.936864 5.798058 7.670019 6.792010 4.583111 9.071439 7.429952 2.194765 3.177139 7.382172 8.739075 1.078322 8.607415 9.813951 9.734912 7.610288 6.993608 6.442849 4.956157 7.857419 7.219008 7.191589 7.678041 9.696728 9.642170 9.131582 2.753695 4.188461 0.000000 2.828148 5.613674 2.870625 4.538416 6.117038 5.858207 6.412104 7.098111 5.871945 6.342737 4.658190 5.590786 5.958580 5.402535 3.422231 7.517193 6.159774 2.148813 3.861339 7.871881 1.081014 3.405376 2.156117 6.431273 6.624532 7.241632 6.792522 3.996079 4.261565 6.398998 5.379746 4.908981 6.019601 6.195222 8.092912 5.480452 8.789191 0.000000 5.610945 2.823996 2.870503 4.582102 8.381844 6.906081 8.174444 8.723990 6.829554 6.552084 6.003823 5.113480 7.722783 6.498385 3.421696 9.532068 7.670291 3.860428 2.149030 9.801689 3.405845 1.081248 2.156116 6.692404 7.870218 7.089431 7.123424 4.926142 6.414660 5.283355 4.661473 6.217434 6.372653 7.587029 10.249026 6.649881 10.800529 4.302659 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3120243 0.1279155 0.1242518 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= 626 RedAO= T EigKep= 1.09D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.59D-07 NBFU= 624 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= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.90557435511 -2276.90557435513 -0.000000000017 -2276.90557436 2 2.269888316580e+03 -1.031882970625e+04 3.296202336645e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. PT1639.500S Fri Dec 10 06:03:43 2021 GINC-DEPAZ12 PAULAPLA 10-Dec-2021 0 Wavefunction prochloraz CONF242 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9055744 RMSD=9.391e-10 Dipole=-0.5239548,-3.0571441,-1.645608 Quadrupole=3.7581869,5.064123,-8.8223098,9.8588999,-3.7631319,-4.3215317 PG=C01 [X(C15H16Cl3N3O2)] 0 0.3936594977 1.8755630892 0.1317302767 0 2.1984949941 -3.2805799347 -0.0193069674 0 4.1035281496 0.3829128297 -3.5090405878 0 0.434507139 -0.9741228623 0.9352043023 0 -3.337846842 1.7552946992 0.4432275293 0 -2.4777641945 -0.3466236234 0.5351354886 0 -2.3323472197 1.1432921387 2.402886757 0 -1.120496473 1.4827422741 4.2363194868 0 -2.8909076986 -0.5803511576 -0.8677284427 0 -1.9270131577 -1.4989798551 1.2579520181 0 -1.9592782971 0.0412751738 -1.9091030179 0 -0.5923997817 -1.9873040086 0.7232732029 0 -2.7354843861 0.8671904598 1.0488916882 0 -2.4639140171 -0.2341435339 -3.3259687919 0 1.2863246374 -0.6973264946 -0.0889490113 0 -3.1138632062 1.9079022875 3.2631310708 0 -1.1331703801 0.9312265758 3.0454663613 0 1.3799267541 0.6154805503 -0.579372505 0 2.1458086691 -1.6482424992 -0.6624123198 0 -2.3615955613 2.0877832881 4.3833772339 0 2.2375145217 0.9619047254 -1.6159040967 0 3.0047419632 -1.3354870694 -1.7099548019 0 3.0292354172 -0.0298007729 -2.1787389061 0 -2.9350471876 -1.6617996835 -1.0043099751 0 -3.904320895 -0.1935559452 -0.9933425258 0 -2.6305727601 -2.3304963274 1.1518493461 0 -1.8533429482 -1.2812951714 2.3188933544 0 -0.9529989427 -0.3668917783 -1.7882260265 0 -1.8908626937 1.1177341273 -1.7376100768 0 -0.3131531383 -2.8867286997 1.2726088188 0 -0.6531051186 -2.2248368241 -0.3391656026 0 -1.7946740838 0.205849467 -4.070073129 0 -2.5226250463 -1.3096597946 -3.5223005783 0 -3.4615281271 0.1894504982 -3.4795958441 0 -4.1073585544 2.2213887168 2.9926030891 0 -0.319355653 0.4002121219 2.5845160914 0 -2.633912814 2.6110135822 5.2860688883 0 2.2756578744 1.9802114672 -1.9767180432 0 3.6471273814 -2.0949933043 -2.1337336747 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/water/CONF242/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum prochloraz CONF242 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2475.8778627454 39 39 39 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 -0.0539687428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.464984 0.000000 5.407989 5.406345 0.000000 2.961072 3.056549 5.920690 0.000000 3.746416 7.498337 8.536856 4.682138 0.000000 3.653207 5.548235 7.758930 3.005850 2.272939 0.000000 3.622911 6.779838 8.772089 3.780611 2.286010 2.393635 0.000000 4.392565 7.198284 9.406947 4.399044 4.402099 4.345977 2.223799 0.000000 4.221234 5.823493 7.538338 3.803157 2.715438 1.480994 3.738965 5.782907 0.000000 4.247521 4.671756 7.914112 2.440578 3.639304 1.467554 2.908053 4.290898 2.508284 0.000000 3.614682 5.647400 6.279661 3.853742 3.220524 2.528556 4.466193 6.367700 1.529318 3.521884 0.000000 4.030382 3.164345 6.751455 1.458077 4.650048 2.506357 3.955901 4.966045 3.129527 1.518399 3.593452 0.000000 3.413143 6.533697 8.232944 3.667725 1.232233 1.343023 1.439463 3.625850 2.406858 2.509202 3.167707 3.584268 0.000000 4.957043 6.477102 6.598907 5.206343 4.350685 3.862767 5.893592 7.870240 2.518954 4.785437 1.529059 4.792963 4.519523 0.000000 2.732272 2.740457 4.560765 1.360551 5.261323 3.831558 4.763602 5.408644 4.250818 3.575238 3.793736 2.419370 4.462885 4.975653 0.000000 4.702067 8.118861 10.013922 5.129936 2.832898 3.595757 1.391192 2.258621 4.827537 4.127493 5.618663 5.289734 2.475703 6.958953 6.114353 0.000000 3.422403 6.183215 8.407450 3.246718 3.508751 3.121313 1.376919 1.312426 4.548362 3.119503 5.101198 3.768665 2.560824 6.612424 4.281437 2.219103 0.000000 1.751056 4.020325 4.006875 2.390523 4.960068 4.129110 4.790974 5.495011 4.444456 4.333885 3.639806 3.515885 4.432969 4.800080 1.404542 6.052217 4.422082 0.000000 4.014710 1.755245 4.007686 2.436261 6.548052 4.950329 6.102672 6.668537 5.152772 4.505325 4.610905 3.087535 5.751781 5.508516 1.404213 7.464597 5.581553 2.391216 0.000000 5.070796 8.306466 10.343823 5.392899 4.072885 4.555085 2.194370 1.388534 5.913816 4.777239 6.629130 5.756106 3.570495 8.052070 6.408265 1.361328 2.153290 6.387139 7.728815 0.000000 2.699778 4.533136 2.720515 3.675213 5.996178 5.345378 6.088285 6.767276 5.407313 5.626570 4.306576 4.709352 5.642768 5.143762 2.447326 7.303228 5.752463 1.389196 2.780364 7.642695 0.000000 4.529945 2.700317 2.719731 3.705882 7.376826 6.006343 7.179438 7.766478 6.003188 5.758247 5.155253 4.391457 6.738933 5.807810 2.447012 8.525754 6.698831 2.779301 1.390298 8.811643 2.423942 0.000000 3.989353 3.990093 1.759017 4.161851 7.113439 6.147563 7.149406 7.788519 6.088510 6.207554 4.996301 5.036838 6.667397 5.615388 2.801883 8.432455 6.748445 2.386332 2.387267 8.752519 1.388195 1.387507 0.000000 4.988368 5.472105 7.745713 3.948229 3.732847 2.075738 4.454299 6.375338 1.090933 2.482030 2.161305 2.928907 3.263626 2.765912 4.425842 5.566489 5.135293 4.897507 5.092364 6.589036 5.832089 5.990452 6.294074 0.000000 4.900987 6.908171 8.413483 4.811861 2.486493 2.096363 3.973995 6.157030 1.091969 3.268364 2.162627 4.139218 2.581101 2.741818 5.292874 4.812330 5.025573 5.361827 6.231348 6.040995 6.280511 7.039367 7.036063 1.759361 0.000000 5.279920 5.059067 8.627549 3.358779 4.206670 2.083132 3.704219 5.131771 2.685047 1.094383 3.930059 2.110831 3.201063 4.947052 4.421415 4.759738 4.057935 5.268777 5.154691 5.480540 6.496048 6.398182 6.958408 2.277912 3.284935 0.000000 4.449546 5.087407 8.498160 2.691321 3.865586 2.108389 2.472878 3.442890 3.423802 1.085546 4.431294 2.152773 2.647087 5.773542 3.999530 3.556891 2.437583 4.738326 5.001604 3.983855 6.103253 6.311540 6.755332 3.515473 4.044823 1.751257 0.000000 3.244738 4.642259 5.393689 3.116244 3.894940 2.779088 4.663548 6.304312 2.156008 3.392569 1.092616 3.010547 3.570637 2.159893 2.830424 5.946447 5.008209 2.805160 3.537220 6.789570 3.460458 4.075293 4.015510 2.493958 3.061403 3.913316 4.302927 0.000000 3.047586 6.246645 6.293699 4.114261 2.693752 2.766617 4.164046 6.034445 2.154130 3.977674 1.092179 4.169318 2.922456 2.163064 4.013359 5.208407 4.846308 3.505972 5.010129 6.215229 4.133109 5.475948 5.071370 3.058408 2.515438 4.559215 4.712958 1.756777 0.000000 4.947788 2.851761 7.284353 2.081081 5.602234 3.417827 4.647122 5.341129 4.067584 2.128522 4.626686 1.090281 4.473214 5.727905 3.034082 5.898698 4.288617 4.308344 3.365211 6.214400 5.446227 4.723395 5.589758 3.682274 5.028340 2.386297 2.458518 4.015930 5.252267 0.000000 4.258020 3.057536 6.282836 2.090743 4.864301 2.760701 4.656501 5.907594 2.826919 2.168062 3.050583 1.090359 3.977894 4.020309 2.481388 6.009277 4.652626 3.501188 2.875912 6.619671 4.487880 4.006227 4.664959 2.442680 3.889017 2.478844 3.065309 2.375220 3.828899 1.775242 0.000000 5.023136 6.671529 5.927470 5.604854 5.015182 4.688260 6.562553 8.430963 3.474889 5.595696 2.173470 5.406621 5.246551 1.093237 5.114453 7.642848 7.182942 4.736125 5.529667 8.678934 4.780493 5.565992 5.186789 3.766626 3.751854 5.865173 6.560025 2.498655 2.506226 6.348480 4.596856 0.000000 5.657058 6.200360 6.838924 5.359717 5.077789 4.170400 6.415686 8.364189 2.777459 4.820935 2.178254 4.712735 5.067523 1.094865 5.164393 7.532885 7.077268 5.253275 5.485241 8.606294 5.608323 5.816962 5.853747 2.575727 3.090372 4.785545 5.879480 2.521815 3.078390 5.509997 3.803288 1.768258 0.000000 5.545009 7.486693 7.567587 6.001954 4.225602 4.168121 6.065350 8.166296 2.782095 5.258317 2.178338 5.534823 4.636127 1.094654 5.901268 6.966944 6.967634 5.659725 6.538797 8.163324 6.045587 6.875297 6.623467 3.135498 2.554254 5.337687 6.194500 3.076194 2.522541 6.477545 4.855752 1.768427 1.769377 0.000000 5.344469 8.894214 10.633439 5.922223 2.703462 3.910168 2.158871 3.318701 4.922566 4.648017 5.778743 5.934466 2.737500 6.975306 6.863431 1.076333 3.242392 6.741532 8.211899 2.236021 7.942421 9.238365 9.096241 5.694627 4.664863 5.127273 4.219392 6.285341 5.339085 6.591452 6.542283 7.700150 7.577840 6.814340 0.000000 2.949781 5.164078 7.529517 2.275376 3.941149 3.068624 2.153437 2.131233 4.415017 2.819799 4.796957 3.039574 2.900670 6.319444 3.306088 3.246986 1.075521 3.597790 4.562428 3.202271 4.949405 5.701294 5.838371 4.896265 5.099569 3.853703 2.291536 4.484510 4.654594 3.539085 3.943372 6.818937 6.713514 6.833090 4.222817 0.000000 6.022814 9.284937 11.300951 6.418600 4.967987 5.598515 3.249290 2.159953 6.936864 5.798058 7.670019 6.792010 4.583111 9.071439 7.429952 2.194765 3.177139 7.382172 8.739075 1.078322 8.607415 9.813951 9.734912 7.610288 6.993608 6.442849 4.956157 7.857419 7.219008 7.191589 7.678041 9.696728 9.642170 9.131582 2.753695 4.188461 0.000000 2.828148 5.613674 2.870625 4.538416 6.117038 5.858207 6.412104 7.098111 5.871945 6.342737 4.658190 5.590786 5.958580 5.402535 3.422231 7.517193 6.159774 2.148813 3.861339 7.871881 1.081014 3.405376 2.156117 6.431273 6.624532 7.241632 6.792522 3.996079 4.261565 6.398998 5.379746 4.908981 6.019601 6.195222 8.092912 5.480452 8.789191 0.000000 5.610945 2.823996 2.870503 4.582102 8.381844 6.906081 8.174444 8.723990 6.829554 6.552084 6.003823 5.113480 7.722783 6.498385 3.421696 9.532068 7.670291 3.860428 2.149030 9.801689 3.405845 1.081248 2.156116 6.692404 7.870218 7.089431 7.123424 4.926142 6.414660 5.283355 4.661473 6.217434 6.372653 7.587029 10.249026 6.649881 10.800529 4.302659 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3120243 0.1279155 0.1242518 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= 626 RedAO= T EigKep= 1.09D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.59D-07 NBFU= 624 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= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.90557435511 -2276.90557435488 0.000000000227 -2276.90557435 2 2.269888316580e+03 -1.031882970625e+04 3.296202336645e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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 4.7356 261.81 0.0273 0.000 95 99 -0.32046 96 98 0.60348 -2276.73154258 2 Singlet-A 5.0360 246.20 0.0004 0.000 96 98 -0.10046 97 98 0.69639 3 Singlet-A 5.0869 243.73 0.0143 0.000 96 99 -0.37189 96 100 0.49998 96 101 0.25667 4 Singlet-A 5.2261 237.24 0.0199 0.000 97 99 0.68331 5 Singlet-A 5.3321 232.52 0.0287 0.000 95 98 0.27872 96 99 0.35591 96 100 0.24012 96 101 0.11451 97 100 0.31064 97 101 -0.31759 6 Singlet-A 5.3390 232.22 0.0612 0.000 95 98 0.21092 96 99 0.31063 96 100 0.21023 97 99 -0.12364 97 100 -0.25608 97 101 0.45418 7 Singlet-A 5.4369 228.04 0.0117 0.000 94 98 0.55281 95 98 -0.21076 95 99 0.18923 95 100 -0.21004 95 101 -0.10434 96 98 0.14867 8 Singlet-A 5.4629 226.95 0.0144 0.000 94 98 0.35815 94 100 0.12225 95 99 -0.15058 95 100 0.42963 95 101 0.20565 97 100 -0.21201 97 101 -0.17881 9 Singlet-A 5.5157 224.78 0.0083 0.000 95 100 0.21812 95 101 0.10061 97 100 0.50938 97 101 0.35638 10 Singlet-A 5.5717 222.53 0.0298 0.000 96 100 -0.31226 96 101 0.62296 PT44944.200S Fri Dec 10 06:35:05 2021 GINC-DEPAZ12 PAULAPLA 10-Dec-2021 0 Electronic spectrum prochloraz CONF242 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9055744 RMSD=9.714e-10 PG=C01 [X(C15H16Cl3N3O2)] 0 0.3936594977 1.8755630892 0.1317302767 0 2.1984949941 -3.2805799347 -0.0193069674 0 4.1035281496 0.3829128297 -3.5090405878 0 0.434507139 -0.9741228623 0.9352043023 0 -3.337846842 1.7552946992 0.4432275293 0 -2.4777641945 -0.3466236234 0.5351354886 0 -2.3323472197 1.1432921387 2.402886757 0 -1.120496473 1.4827422741 4.2363194868 0 -2.8909076986 -0.5803511576 -0.8677284427 0 -1.9270131577 -1.4989798551 1.2579520181 0 -1.9592782971 0.0412751738 -1.9091030179 0 -0.5923997817 -1.9873040086 0.7232732029 0 -2.7354843861 0.8671904598 1.0488916882 0 -2.4639140171 -0.2341435339 -3.3259687919 0 1.2863246374 -0.6973264946 -0.0889490113 0 -3.1138632062 1.9079022875 3.2631310708 0 -1.1331703801 0.9312265758 3.0454663613 0 1.3799267541 0.6154805503 -0.579372505 0 2.1458086691 -1.6482424992 -0.6624123198 0 -2.3615955613 2.0877832881 4.3833772339 0 2.2375145217 0.9619047254 -1.6159040967 0 3.0047419632 -1.3354870694 -1.7099548019 0 3.0292354172 -0.0298007729 -2.1787389061 0 -2.9350471876 -1.6617996835 -1.0043099751 0 -3.904320895 -0.1935559452 -0.9933425258 0 -2.6305727601 -2.3304963274 1.1518493461 0 -1.8533429482 -1.2812951714 2.3188933544 0 -0.9529989427 -0.3668917783 -1.7882260265 0 -1.8908626937 1.1177341273 -1.7376100768 0 -0.3131531383 -2.8867286997 1.2726088188 0 -0.6531051186 -2.2248368241 -0.3391656026 0 -1.7946740838 0.205849467 -4.070073129 0 -2.5226250463 -1.3096597946 -3.5223005783 0 -3.4615281271 0.1894504982 -3.4795958441 0 -4.1073585544 2.2213887168 2.9926030891 0 -0.319355653 0.4002121219 2.5845160914 0 -2.633912814 2.6110135822 5.2860688883 0 2.2756578744 1.9802114672 -1.9767180432 0 3.6471273814 -2.0949933043 -2.1337336747 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/water/CONF242/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prochloraz CONF242 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1203 A 1065 A 1065 1561 1203 97 97 2475.8778627454 39 39 39 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 -0.0539687428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.464984 0.000000 5.407989 5.406345 0.000000 2.961072 3.056549 5.920690 0.000000 3.746416 7.498337 8.536856 4.682138 0.000000 3.653207 5.548235 7.758930 3.005850 2.272939 0.000000 3.622911 6.779838 8.772089 3.780611 2.286010 2.393635 0.000000 4.392565 7.198284 9.406947 4.399044 4.402099 4.345977 2.223799 0.000000 4.221234 5.823493 7.538338 3.803157 2.715438 1.480994 3.738965 5.782907 0.000000 4.247521 4.671756 7.914112 2.440578 3.639304 1.467554 2.908053 4.290898 2.508284 0.000000 3.614682 5.647400 6.279661 3.853742 3.220524 2.528556 4.466193 6.367700 1.529318 3.521884 0.000000 4.030382 3.164345 6.751455 1.458077 4.650048 2.506357 3.955901 4.966045 3.129527 1.518399 3.593452 0.000000 3.413143 6.533697 8.232944 3.667725 1.232233 1.343023 1.439463 3.625850 2.406858 2.509202 3.167707 3.584268 0.000000 4.957043 6.477102 6.598907 5.206343 4.350685 3.862767 5.893592 7.870240 2.518954 4.785437 1.529059 4.792963 4.519523 0.000000 2.732272 2.740457 4.560765 1.360551 5.261323 3.831558 4.763602 5.408644 4.250818 3.575238 3.793736 2.419370 4.462885 4.975653 0.000000 4.702067 8.118861 10.013922 5.129936 2.832898 3.595757 1.391192 2.258621 4.827537 4.127493 5.618663 5.289734 2.475703 6.958953 6.114353 0.000000 3.422403 6.183215 8.407450 3.246718 3.508751 3.121313 1.376919 1.312426 4.548362 3.119503 5.101198 3.768665 2.560824 6.612424 4.281437 2.219103 0.000000 1.751056 4.020325 4.006875 2.390523 4.960068 4.129110 4.790974 5.495011 4.444456 4.333885 3.639806 3.515885 4.432969 4.800080 1.404542 6.052217 4.422082 0.000000 4.014710 1.755245 4.007686 2.436261 6.548052 4.950329 6.102672 6.668537 5.152772 4.505325 4.610905 3.087535 5.751781 5.508516 1.404213 7.464597 5.581553 2.391216 0.000000 5.070796 8.306466 10.343823 5.392899 4.072885 4.555085 2.194370 1.388534 5.913816 4.777239 6.629130 5.756106 3.570495 8.052070 6.408265 1.361328 2.153290 6.387139 7.728815 0.000000 2.699778 4.533136 2.720515 3.675213 5.996178 5.345378 6.088285 6.767276 5.407313 5.626570 4.306576 4.709352 5.642768 5.143762 2.447326 7.303228 5.752463 1.389196 2.780364 7.642695 0.000000 4.529945 2.700317 2.719731 3.705882 7.376826 6.006343 7.179438 7.766478 6.003188 5.758247 5.155253 4.391457 6.738933 5.807810 2.447012 8.525754 6.698831 2.779301 1.390298 8.811643 2.423942 0.000000 3.989353 3.990093 1.759017 4.161851 7.113439 6.147563 7.149406 7.788519 6.088510 6.207554 4.996301 5.036838 6.667397 5.615388 2.801883 8.432455 6.748445 2.386332 2.387267 8.752519 1.388195 1.387507 0.000000 4.988368 5.472105 7.745713 3.948229 3.732847 2.075738 4.454299 6.375338 1.090933 2.482030 2.161305 2.928907 3.263626 2.765912 4.425842 5.566489 5.135293 4.897507 5.092364 6.589036 5.832089 5.990452 6.294074 0.000000 4.900987 6.908171 8.413483 4.811861 2.486493 2.096363 3.973995 6.157030 1.091969 3.268364 2.162627 4.139218 2.581101 2.741818 5.292874 4.812330 5.025573 5.361827 6.231348 6.040995 6.280511 7.039367 7.036063 1.759361 0.000000 5.279920 5.059067 8.627549 3.358779 4.206670 2.083132 3.704219 5.131771 2.685047 1.094383 3.930059 2.110831 3.201063 4.947052 4.421415 4.759738 4.057935 5.268777 5.154691 5.480540 6.496048 6.398182 6.958408 2.277912 3.284935 0.000000 4.449546 5.087407 8.498160 2.691321 3.865586 2.108389 2.472878 3.442890 3.423802 1.085546 4.431294 2.152773 2.647087 5.773542 3.999530 3.556891 2.437583 4.738326 5.001604 3.983855 6.103253 6.311540 6.755332 3.515473 4.044823 1.751257 0.000000 3.244738 4.642259 5.393689 3.116244 3.894940 2.779088 4.663548 6.304312 2.156008 3.392569 1.092616 3.010547 3.570637 2.159893 2.830424 5.946447 5.008209 2.805160 3.537220 6.789570 3.460458 4.075293 4.015510 2.493958 3.061403 3.913316 4.302927 0.000000 3.047586 6.246645 6.293699 4.114261 2.693752 2.766617 4.164046 6.034445 2.154130 3.977674 1.092179 4.169318 2.922456 2.163064 4.013359 5.208407 4.846308 3.505972 5.010129 6.215229 4.133109 5.475948 5.071370 3.058408 2.515438 4.559215 4.712958 1.756777 0.000000 4.947788 2.851761 7.284353 2.081081 5.602234 3.417827 4.647122 5.341129 4.067584 2.128522 4.626686 1.090281 4.473214 5.727905 3.034082 5.898698 4.288617 4.308344 3.365211 6.214400 5.446227 4.723395 5.589758 3.682274 5.028340 2.386297 2.458518 4.015930 5.252267 0.000000 4.258020 3.057536 6.282836 2.090743 4.864301 2.760701 4.656501 5.907594 2.826919 2.168062 3.050583 1.090359 3.977894 4.020309 2.481388 6.009277 4.652626 3.501188 2.875912 6.619671 4.487880 4.006227 4.664959 2.442680 3.889017 2.478844 3.065309 2.375220 3.828899 1.775242 0.000000 5.023136 6.671529 5.927470 5.604854 5.015182 4.688260 6.562553 8.430963 3.474889 5.595696 2.173470 5.406621 5.246551 1.093237 5.114453 7.642848 7.182942 4.736125 5.529667 8.678934 4.780493 5.565992 5.186789 3.766626 3.751854 5.865173 6.560025 2.498655 2.506226 6.348480 4.596856 0.000000 5.657058 6.200360 6.838924 5.359717 5.077789 4.170400 6.415686 8.364189 2.777459 4.820935 2.178254 4.712735 5.067523 1.094865 5.164393 7.532885 7.077268 5.253275 5.485241 8.606294 5.608323 5.816962 5.853747 2.575727 3.090372 4.785545 5.879480 2.521815 3.078390 5.509997 3.803288 1.768258 0.000000 5.545009 7.486693 7.567587 6.001954 4.225602 4.168121 6.065350 8.166296 2.782095 5.258317 2.178338 5.534823 4.636127 1.094654 5.901268 6.966944 6.967634 5.659725 6.538797 8.163324 6.045587 6.875297 6.623467 3.135498 2.554254 5.337687 6.194500 3.076194 2.522541 6.477545 4.855752 1.768427 1.769377 0.000000 5.344469 8.894214 10.633439 5.922223 2.703462 3.910168 2.158871 3.318701 4.922566 4.648017 5.778743 5.934466 2.737500 6.975306 6.863431 1.076333 3.242392 6.741532 8.211899 2.236021 7.942421 9.238365 9.096241 5.694627 4.664863 5.127273 4.219392 6.285341 5.339085 6.591452 6.542283 7.700150 7.577840 6.814340 0.000000 2.949781 5.164078 7.529517 2.275376 3.941149 3.068624 2.153437 2.131233 4.415017 2.819799 4.796957 3.039574 2.900670 6.319444 3.306088 3.246986 1.075521 3.597790 4.562428 3.202271 4.949405 5.701294 5.838371 4.896265 5.099569 3.853703 2.291536 4.484510 4.654594 3.539085 3.943372 6.818937 6.713514 6.833090 4.222817 0.000000 6.022814 9.284937 11.300951 6.418600 4.967987 5.598515 3.249290 2.159953 6.936864 5.798058 7.670019 6.792010 4.583111 9.071439 7.429952 2.194765 3.177139 7.382172 8.739075 1.078322 8.607415 9.813951 9.734912 7.610288 6.993608 6.442849 4.956157 7.857419 7.219008 7.191589 7.678041 9.696728 9.642170 9.131582 2.753695 4.188461 0.000000 2.828148 5.613674 2.870625 4.538416 6.117038 5.858207 6.412104 7.098111 5.871945 6.342737 4.658190 5.590786 5.958580 5.402535 3.422231 7.517193 6.159774 2.148813 3.861339 7.871881 1.081014 3.405376 2.156117 6.431273 6.624532 7.241632 6.792522 3.996079 4.261565 6.398998 5.379746 4.908981 6.019601 6.195222 8.092912 5.480452 8.789191 0.000000 5.610945 2.823996 2.870503 4.582102 8.381844 6.906081 8.174444 8.723990 6.829554 6.552084 6.003823 5.113480 7.722783 6.498385 3.421696 9.532068 7.670291 3.860428 2.149030 9.801689 3.405845 1.081248 2.156116 6.692404 7.870218 7.089431 7.123424 4.926142 6.414660 5.283355 4.661473 6.217434 6.372653 7.587029 10.249026 6.649881 10.800529 4.302659 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3120243 0.1279155 0.1242518 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= 1065 RedAO= T EigKep= 1.18D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.53D-07 NBFU= 1061 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= 1178 1178 1178 1178 1178 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.90999465761 -2276.98215839929 -0.072163741682 -2276.98206268699 0.000095712298 -2276.98265075330 -0.000588066307 -2276.98269830897 -0.000047555667 -2276.98270230385 -0.000003994886 -2276.98270330843 -0.000001004575 -2276.98270332418 -0.000000015756 -2276.98270333055 -0.000000006372 -2276.98270333057 -0.000000000018 -2276.98270333077 -0.000000000198 -2276.98270333057 0.000000000206 -2276.98270333 12 2.269574277765e+03 -1.031902395426e+04 3.296633494493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243798647 LenY= 4242350235 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. PT44131.600S Fri Dec 10 07:05:48 2021 GINC-DEPAZ12 PAULAPLA 10-Dec-2021 0 Single Point prochloraz CONF242water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9827033 RMSD=3.442e-09 Dipole=-0.4985306,-3.0180545,-1.5840584 Quadrupole=3.7139514,4.9566616,-8.670613,9.8749468,-3.3817121,-4.3438665 PG=C01 [X(C15H16Cl3N3O2)] 0 0.3936594977 1.8755630892 0.1317302767 0 2.1984949941 -3.2805799347 -0.0193069674 0 4.1035281496 0.3829128297 -3.5090405878 0 0.434507139 -0.9741228623 0.9352043023 0 -3.337846842 1.7552946992 0.4432275293 0 -2.4777641945 -0.3466236234 0.5351354886 0 -2.3323472197 1.1432921387 2.402886757 0 -1.120496473 1.4827422741 4.2363194868 0 -2.8909076986 -0.5803511576 -0.8677284427 0 -1.9270131577 -1.4989798551 1.2579520181 0 -1.9592782971 0.0412751738 -1.9091030179 0 -0.5923997817 -1.9873040086 0.7232732029 0 -2.7354843861 0.8671904598 1.0488916882 0 -2.4639140171 -0.2341435339 -3.3259687919 0 1.2863246374 -0.6973264946 -0.0889490113 0 -3.1138632062 1.9079022875 3.2631310708 0 -1.1331703801 0.9312265758 3.0454663613 0 1.3799267541 0.6154805503 -0.579372505 0 2.1458086691 -1.6482424992 -0.6624123198 0 -2.3615955613 2.0877832881 4.3833772339 0 2.2375145217 0.9619047254 -1.6159040967 0 3.0047419632 -1.3354870694 -1.7099548019 0 3.0292354172 -0.0298007729 -2.1787389061 0 -2.9350471876 -1.6617996835 -1.0043099751 0 -3.904320895 -0.1935559452 -0.9933425258 0 -2.6305727601 -2.3304963274 1.1518493461 0 -1.8533429482 -1.2812951714 2.3188933544 0 -0.9529989427 -0.3668917783 -1.7882260265 0 -1.8908626937 1.1177341273 -1.7376100768 0 -0.3131531383 -2.8867286997 1.2726088188 0 -0.6531051186 -2.2248368241 -0.3391656026 0 -1.7946740838 0.205849467 -4.070073129 0 -2.5226250463 -1.3096597946 -3.5223005783 0 -3.4615281271 0.1894504982 -3.4795958441 0 -4.1073585544 2.2213887168 2.9926030891 0 -0.319355653 0.4002121219 2.5845160914 0 -2.633912814 2.6110135822 5.2860688883 0 2.2756578744 1.9802114672 -1.9767180432 0 3.6471273814 -2.0949933043 -2.1337336747