Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization prochloraz CONF248 gas EM64L-G16RevC.01 9-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 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-2940663/Gau-13814.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940663/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF248/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization prochloraz CONF248 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 1.7214 1.7198 1.7223 1.43 1.3429 1.2072 1.4595 1.4543 1.3555 1.4203 1.3749 1.3674 1.2953 1.3679 1.5256 1.0905 1.0865 1.5122 1.0896 1.0906 1.5212 1.093 1.0936 1.0928 1.0938 1.091 1.0907 1.0896 1.3944 1.3942 1.3589 1.0757 1.0784 1.3847 1.3842 1.078 1.3839 1.0803 1.384 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 116.9226 116.6529 125.8583 115.6288 124.0999 128.7167 106.4305 105.6382 113.3827 107.6078 110.0468 110.5915 108.7281 106.2438 113.3793 110.1489 108.8003 108.4324 109.0726 106.7946 113.741 107.0432 110.4223 109.7948 109.8598 105.6284 108.1753 110.2963 110.705 109.0434 110.684 107.9292 124.3598 119.4344 116.2024 111.57 111.9384 110.8403 107.7615 107.5801 106.9193 122.7396 119.9392 117.2902 105.375 122.0993 132.5247 111.8837 122.1473 125.9095 119.3372 118.8131 121.8135 118.8704 119.0347 122.0647 110.6369 121.5567 127.8062 118.9837 120.1743 120.8413 118.7632 120.3252 120.91 119.4535 119.4782 121.0634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -162.7115 78.1074 -41.2772 -75.1843 106.8975 -72.2695 50.3617 165.7156 91.4526 -145.9162 -30.5623 -107.6933 130.6018 13.8559 86.9002 -34.8047 -151.5506 -158.8223 21.8587 5.0459 -174.2731 40.8644 -139.781 -127.8105 51.544 -172.6884 7.6364 -1.8805 178.4443 171.7633 -5.5854 1.524 -175.8247 -0.4843 176.7441 -0.7724 179.3761 -61.1134 177.4347 62.9272 177.9222 56.4703 -58.0373 61.6333 -59.8186 -174.3262 74.0493 -165.9804 -47.398 -163.2911 -43.3208 75.2616 -47.3473 72.623 -168.7946 -55.6682 65.1865 -175.5365 64.239 -174.9063 -55.6293 179.9876 -59.1577 60.1193 -1.4909 -179.2774 176.4791 -1.3074 0.8611 178.8401 -177.1685 0.8105 1.6757 -178.4844 -178.6976 1.1423 -177.323 2.3682 0.4748 -179.8341 178.4808 -1.977 0.505 -179.9527 -179.8957 0.9127 0.4153 -178.7764 179.4198 -1.3887 -0.1196 179.0718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2398.8454762717 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= 1.25D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.12D-07 NBFU= 624 Berny optimization. local minimum Step number 110 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00359 0.00416 0.00427 0.00466 0.00668 0.00989 0.01233 0.01277 0.01595 0.02146 0.02182 0.02274 0.02288 0.02298 0.02298 0.02300 0.02316 0.02352 0.02482 0.02630 0.02668 0.03430 0.03569 0.04151 0.04477 0.04585 0.04879 0.04964 0.05382 0.05420 0.05584 0.05598 0.05678 0.05987 0.07212 0.08492 0.09387 0.09459 0.11143 0.12071 0.12378 0.12815 0.14543 0.15448 0.15866 0.15945 0.15980 0.15997 0.16014 0.16035 0.16165 0.19551 0.19918 0.21558 0.21988 0.22266 0.22730 0.22749 0.23460 0.23972 0.24323 0.24539 0.24670 0.24993 0.25149 0.25342 0.26086 0.27913 0.29251 0.30176 0.30692 0.31158 0.32652 0.33343 0.33516 0.34285 0.34408 0.34436 0.34480 0.34683 0.34718 0.34769 0.34821 0.34849 0.35020 0.35954 0.35960 0.35986 0.36184 0.36345 0.36583 0.38083 0.40522 0.42028 0.42763 0.43197 0.44239 0.45013 0.46469 0.47495 0.48013 0.48228 0.49237 0.50519 0.52095 0.52817 0.56627 0.59149 0.65181 0.77648 -1.97144384e-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 3.30714 3.30471 3.31336 2.73327 2.56877 2.30037 2.78474 2.77483 2.57368 2.70668 2.62169 2.61333 2.46842 2.61495 2.90157 2.06489 2.05329 2.86553 2.06472 2.05919 2.89304 2.07037 2.06982 2.06962 2.06436 2.06759 2.06643 2.06453 2.64848 2.64928 2.57973 2.03326 2.03713 2.62757 2.62806 2.03808 2.62717 2.04237 2.62693 2.04247 2.01021 2.03869 2.19663 2.01615 2.16262 2.24981 1.85668 1.84454 1.97000 1.87411 1.90748 1.93858 1.89898 1.87203 1.95339 1.92691 1.88473 1.90154 1.90123 1.89500 1.97214 1.87154 1.92160 1.92210 1.91937 1.85279 1.86765 1.91055 1.91850 1.92054 1.93573 1.91042 2.16595 2.08955 2.02732 1.93986 1.94314 1.93766 1.87977 1.88409 1.87657 2.11281 2.11869 2.05079 1.84269 2.11301 2.32744 1.94952 2.12715 2.20572 2.07571 2.07960 2.12787 2.07904 2.07798 2.12616 1.93078 2.11814 2.23425 2.06905 2.10231 2.11182 2.07040 2.10088 2.11190 2.08023 2.08089 2.12206 -3.05963 1.14276 -0.95617 -1.63173 1.55647 -1.21986 0.92248 2.94768 1.64060 -2.50025 -0.47505 -2.09249 2.06931 0.00002 1.30093 -0.82045 -2.88975 -2.71075 0.46035 0.15288 -2.95921 0.61752 -2.55220 -2.31941 0.79405 -3.00697 0.12673 -0.03098 3.10272 2.98906 -0.11212 0.02420 -3.07698 -0.00673 3.09224 -0.01394 3.13183 -1.07364 3.08836 1.07999 3.10362 0.98243 -1.02594 1.04683 -1.07436 -3.08273 1.10109 -3.10777 -0.99136 -3.04618 -0.97185 1.14456 -0.98173 1.09260 -3.07418 -0.99382 1.10182 -3.09125 1.09858 -3.08896 -0.99884 3.13450 -1.05304 1.03707 0.04945 -3.08823 -3.13699 0.00851 -0.04690 3.09037 3.13970 -0.00622 0.02834 -3.11777 -3.10396 0.03311 3.13930 -0.00109 -0.00621 3.13658 3.13899 -0.00065 0.00172 -3.13792 -3.14062 0.00138 -0.00023 -3.14141 -3.14038 0.00080 -0.00075 3.14043 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 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-0.00001 -0.00000 -0.00000 -0.00004 -0.00003 -0.00003 0.00021 0.00022 0.00020 0.00023 0.00024 0.00023 0.00021 0.00022 0.00021 -0.00018 -0.00019 -0.00017 -0.00020 -0.00022 -0.00019 -0.00020 -0.00021 -0.00019 0.00009 0.00002 0.00010 0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00005 -0.00002 0.00002 -0.00005 -0.00010 -0.00005 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00000 0.00003 -0.00001 0.00001 3.30715 3.30475 3.31338 2.73327 2.56877 2.30035 2.78476 2.77483 2.57369 2.70671 2.62169 2.61328 2.46847 2.61493 2.90159 2.06489 2.05328 2.86552 2.06472 2.05919 2.89304 2.07037 2.06982 2.06963 2.06437 2.06760 2.06643 2.06453 2.64848 2.64931 2.57976 2.03326 2.03712 2.62758 2.62804 2.03809 2.62716 2.04237 2.62694 2.04247 2.01020 2.03869 2.19662 2.01615 2.16263 2.24983 1.85670 1.84454 1.96998 1.87414 1.90745 1.93858 1.89896 1.87206 1.95341 1.92692 1.88474 1.90155 1.90120 1.89499 1.97212 1.87153 1.92162 1.92211 1.91937 1.85279 1.86765 1.91054 1.91850 1.92058 1.93575 1.91038 2.16596 2.08953 2.02731 1.93985 1.94314 1.93767 1.87976 1.88408 1.87659 2.11277 2.11876 2.05076 1.84268 2.11302 2.32745 1.94951 2.12716 2.20571 2.07568 2.07960 2.12789 2.07903 2.07796 2.12618 1.93078 2.11816 2.23424 2.06904 2.10231 2.11183 2.07039 2.10090 2.11189 2.08023 2.08088 2.12208 -3.05939 1.14295 -0.95591 -1.63209 1.55610 -1.21974 0.92261 2.94785 1.64068 -2.50015 -0.47491 -2.09269 2.06909 -0.00021 1.30075 -0.82065 -2.88995 -2.71072 0.46043 0.15289 -2.95915 0.61766 -2.55212 -2.31970 0.79371 -3.00736 0.12636 -0.03103 3.10270 2.98946 -0.11177 0.02422 -3.07700 -0.00672 3.09230 -0.01398 3.13186 -1.07362 3.08839 1.08002 3.10361 0.98243 -1.02594 1.04679 -1.07439 -3.08276 1.10130 -3.10755 -0.99115 -3.04594 -0.97160 1.14479 -0.98152 1.09282 -3.07397 -0.99400 1.10163 -3.09142 1.09838 -3.08917 -0.99903 3.13430 -1.05326 1.03689 0.04955 -3.08821 -3.13689 0.00854 -0.04691 3.09037 3.13969 -0.00622 0.02840 -3.11780 -3.10393 0.03306 3.13921 -0.00114 -0.00623 3.13661 3.13898 -0.00065 0.00170 -3.13793 -3.14060 0.00138 -0.00026 -3.14146 -3.14038 0.00083 -0.00077 3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000959 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.855798e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.7501 1.7488 1.7534 1.4464 1.3593 1.2173 1.4736 1.4684 1.3619 1.4323 1.3873 1.3829 1.3062 1.3838 1.5354 1.0927 1.0866 1.5164 1.0926 1.0897 1.5309 1.0956 1.0953 1.0952 1.0924 1.0941 1.0935 1.0925 1.4015 1.4019 1.3651 1.076 1.078 1.3905 1.3907 1.0785 1.3902 1.0808 1.3901 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 115.1763 116.8086 125.8576 115.5168 123.9088 128.9043 106.3801 105.6844 112.8725 107.3787 109.2905 111.0724 108.8038 107.2594 111.9212 110.404 107.9871 108.9503 108.9323 108.5752 112.9952 107.2316 110.0994 110.1284 109.9715 106.1571 107.0085 109.4663 109.9219 110.0389 110.9094 109.4588 124.0997 119.7224 116.1566 111.1458 111.3337 111.0197 107.7028 107.9502 107.5195 121.0552 121.3919 117.5015 105.5785 121.0667 133.3527 111.6993 121.8767 126.3782 118.9293 119.1523 121.918 119.12 119.0594 121.8202 110.6258 121.3606 128.0131 118.548 120.4535 120.9985 118.6254 120.3717 121.0028 119.1883 119.2265 121.5853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -175.3041 65.4751 -54.7844 -93.491 89.1793 -69.8926 52.854 168.8894 93.9994 -143.254 -27.2186 -119.8909 118.563 0.0011 74.5376 -47.0086 -165.5705 -155.3147 26.3758 8.7594 -169.55 35.3814 -146.2306 -132.8921 45.4959 -172.2866 7.2613 -1.7753 177.7727 171.2608 -6.4238 1.3866 -176.298 -0.3855 177.1723 -0.7986 179.4406 -61.5151 176.9499 61.8789 177.8242 56.2891 -58.7818 59.9787 -61.5563 -176.6273 63.0877 -178.062 -56.8006 -174.533 -55.6827 65.5787 -56.2492 62.6011 -176.1374 -56.9418 63.1297 -177.1154 62.9442 -176.9843 -57.2294 179.5936 -60.3349 59.4199 2.8336 -176.9426 -179.7361 0.4877 -2.6874 177.065 179.8915 -0.3561 1.624 -178.6352 -177.8435 1.8973 179.8687 -0.0626 -0.3556 179.713 179.851 -0.0372 0.0985 -179.7897 -179.9442 0.0793 -0.0132 -179.9897 -179.9305 0.046 -0.0431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0494760025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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5.666896 2.134145 4.088979 1.095591 5.385831 4.349035 2.167592 6.628680 5.413347 4.819519 7.514765 7.322951 5.975769 8.827735 8.663586 9.320338 2.454736 2.452091 4.537076 3.638511 0.000000 6.294059 6.545053 10.490492 4.601311 4.535335 2.785373 4.596874 6.246905 2.170983 2.875567 1.095304 4.298804 3.838674 2.165387 5.956321 5.521113 5.195204 6.735191 6.837720 6.407970 8.112325 8.198869 8.741258 2.514402 3.056997 3.104979 2.317238 1.751532 0.000000 3.055543 4.347072 6.669140 2.085012 3.916240 3.415931 5.309798 7.128576 4.458171 2.153358 5.210075 1.095195 4.026595 5.979372 2.689872 6.465301 5.866793 3.119818 3.732408 7.444205 4.331981 4.796238 5.021466 4.278929 5.300309 2.444230 2.487141 6.054248 4.765847 0.000000 4.320922 2.979032 6.545095 2.088581 2.628299 2.720097 3.937197 5.667458 4.039589 2.162206 5.089741 1.092414 2.807990 5.611020 2.618413 5.025133 4.489901 3.663084 3.013435 5.938354 4.703378 4.209178 4.905197 4.115692 4.594536 2.519856 3.051117 5.997304 5.003148 1.786040 0.000000 8.630348 6.775106 11.748118 6.150101 4.275252 3.393033 3.298621 4.438314 2.800622 4.478826 2.179304 5.812770 3.470283 1.094123 7.397172 3.533622 3.936139 8.544600 7.770020 4.196702 9.808953 9.133636 10.050539 3.797563 2.587669 4.571784 4.623519 2.539044 3.080706 6.625801 6.005548 0.000000 7.836062 6.541770 11.263162 5.541365 3.269326 2.781144 3.370767 5.202259 2.850895 3.420377 2.181187 4.839950 2.844338 1.093507 6.822283 3.742366 4.431388 7.883618 7.342199 4.836716 9.188253 8.721939 9.539331 3.852528 3.196955 3.162865 3.678596 3.083005 2.522390 5.483798 5.036394 1.766488 0.000000 8.697009 7.888367 12.496556 6.645238 5.007221 4.060920 4.720858 6.152860 3.504376 4.653360 2.176502 6.150599 4.425493 1.092501 7.983731 5.033971 5.505595 8.952490 8.613532 5.878923 10.300462 10.003618 10.753668 4.335911 3.770412 4.520664 4.534478 2.500339 2.511440 6.733172 6.536968 1.768457 1.763114 0.000000 9.218379 5.683277 10.958299 6.391629 2.773561 3.965503 2.150113 3.320954 4.592600 5.028532 5.005012 5.740953 2.757787 4.129657 7.259356 1.075956 3.239502 8.587192 7.104661 2.244532 9.600203 8.282375 9.444739 5.582550 4.245517 4.886499 5.858114 5.774804 5.672506 6.617594 5.244535 3.670247 3.549297 4.931201 0.000000 6.829905 2.965848 8.101192 3.953486 3.897162 2.936050 2.156172 2.130415 2.924358 4.181930 4.325340 4.379338 2.860909 4.776017 4.587883 3.245487 1.078001 5.932062 4.299707 3.196700 6.825236 5.447688 6.599226 3.151312 2.268323 4.951287 4.672380 4.700168 5.083165 5.467943 4.228870 4.405449 4.851125 5.837708 4.217472 0.000000 10.618375 6.137196 11.482095 7.646275 5.030161 5.583751 3.247694 2.152060 5.749578 6.930119 6.401941 7.457725 4.590101 5.741226 8.313368 2.200039 3.166627 9.713710 7.824393 1.078507 10.555132 8.823749 10.137032 6.562597 4.925808 7.126378 7.653694 6.817618 7.335674 8.485380 6.949265 4.870901 5.615569 6.545257 2.768903 4.181135 0.000000 2.853821 5.614307 2.866355 4.551669 8.197873 7.412480 8.850274 9.798773 7.983511 6.652199 9.096521 5.315582 8.053938 10.242774 3.417315 10.113754 8.690416 2.150522 3.865543 10.619378 1.080775 3.407342 2.156036 7.258096 8.532740 7.326706 6.642041 9.565428 8.794452 4.980200 5.599016 10.689572 10.020419 11.073132 10.606721 7.851971 11.621368 0.000000 5.613954 2.849648 2.867201 4.555202 6.738386 6.554999 6.778737 7.025073 7.278084 6.554172 8.753439 5.279213 6.568550 9.533494 3.416604 7.758697 6.303353 3.863895 2.149941 7.880487 3.407441 1.080830 2.156011 6.898226 7.329286 7.273001 7.073500 9.295267 8.935496 5.684973 4.852080 9.569954 9.252110 10.579526 8.409651 5.628085 8.692958 4.302768 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540850 0.1116321 0.0910948 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= 636 636 636 636 636 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 2390.1014699789 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 -0.0498268942 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2333.2889750858 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 -0.0474451197 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2378.2572800224 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 -0.0489733635 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2375.5183182525 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 -0.0493934963 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2381.5897547426 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 -0.0496344665 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2377.3943257144 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 -0.0493634128 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2364.7698399477 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 -0.0485465571 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2372.4558590991 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 -0.0489798582 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2361.0749148813 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 -0.0473444278 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2398.4597457063 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 -0.0490129612 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2411.9875497345 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 -0.0504028814 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2392.9498457199 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 -0.0494778721 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2385.0220120828 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 -0.0493756997 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2397.4488688636 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 -0.0501090337 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2367.6635082241 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 -0.0481528874 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2391.1728907189 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 -0.0498009310 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2385.9856058305 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 -0.0495861278 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2390.8394396355 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 -0.0498184113 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2386.3285312639 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 -0.0496388516 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2389.9421713502 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 -0.0497869564 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2386.5935573267 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 -0.0496832803 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2389.3088942190 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 -0.0497661089 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2386.5660052963 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 -0.0497020468 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.8122187835 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 -0.0497500492 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2386.3892959954 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 -0.0497062353 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.3941440794 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 -0.0497361110 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2386.1349660932 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 -0.0497021003 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.0209820125 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 -0.0497229101 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2385.8424574239 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 -0.0496932811 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2387.6741946469 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 -0.0497098362 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2385.5331151857 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 -0.0496818714 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2387.3437484501 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 -0.0496966708 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2385.2182467995 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 -0.0496690677 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2387.0243004269 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 -0.0496833768 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2384.9036140530 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 -0.0496555464 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2386.7130015370 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 -0.0496699863 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2384.5920178216 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 -0.0496416869 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2386.4083023470 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 -0.0496565479 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2384.2846204198 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 -0.0496276928 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2386.1092905260 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 -0.0496431028 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2383.9818215525 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 -0.0496136724 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2385.8153732151 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 -0.0496296784 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2383.6836015863 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 -0.0495996756 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2385.5261169240 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 -0.0496162880 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2383.3897678373 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 -0.0495857205 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2385.2411760136 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 -0.0496029338 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2383.1000685548 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 -0.0495718072 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2384.9602653691 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 -0.0495896099 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2382.8142526668 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 -0.0495579259 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2384.6831537192 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 -0.0495763060 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2382.5321035419 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 -0.0495440625 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2384.4096627786 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 -0.0495630091 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2382.2534588025 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 -0.0495302016 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2384.1396724870 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 -0.0495497059 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2381.9782229490 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 -0.0495163288 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2383.8731327497 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 -0.0495363847 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2381.7063871657 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 -0.0495024329 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2383.6100801509 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 -0.0495230374 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2381.4380479697 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 -0.0494885077 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2383.3506588618 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 -0.0495096615 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2381.1734280832 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 -0.0494745542 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2383.0951440038 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 -0.0494962619 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2380.9129023171 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 -0.0494605827 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2382.8439751416 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 -0.0494828537 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2380.6570414842 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 -0.0494466153 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2382.5978029692 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 -0.0494694651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2380.4066810195 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 -0.0494326910 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2382.3575706225 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 -0.0494561434 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2380.1630027094 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 -0.0494188716 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2382.1245886416 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 -0.0494429596 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2379.9275648313 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 -0.0494052430 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2381.9005250434 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 -0.0494300082 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2379.7022176190 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 -0.0493919096 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2381.6873102560 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 -0.0494173992 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2379.4889968904 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 -0.0493789848 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2381.4870301560 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 -0.0494052493 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2379.2900522556 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 -0.0493665853 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2381.3018438700 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 -0.0493936752 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2379.1075963976 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 -0.0493548258 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2381.1339608226 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 -0.0493827912 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2378.9439092546 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 -0.0493438195 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2380.9856532907 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 -0.0493727095 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2378.8013506172 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 -0.0493336789 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2380.8592498632 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 -0.0493635407 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2378.6823213362 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 -0.0493245150 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2380.7570634084 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 -0.0493553906 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2378.5891346331 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 -0.0493164310 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2372.5337388263 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 -0.0489842154 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2369.8014918743 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 -0.0479083280 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2376.9264367674 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 -0.0489482781 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2374.1347196944 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 -0.0489869807 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2376.0729913971 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 -0.0489745585 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2376.6154285684 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 -0.0487755028 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2378.7012756124 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 -0.0487253737 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2389.3179326991 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 -0.0496026487 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2390.8750036125 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 -0.0495637921 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2396.1579818901 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 -0.0497885394 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.1049395938 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 -0.0497276522 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.5043173589 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 -0.0497036477 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2394.2147619778 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 -0.0495527610 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2394.9371829792 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 -0.0496060388 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2394.2519307706 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 -0.0495603216 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.5589768195 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 -0.0496237679 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.6777037700 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 -0.0496393526 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.6086262913 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 -0.0496445832 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.6477214094 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 -0.0496552779 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.8098424489 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 -0.0496790786 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.7291472705 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 -0.0496757287 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.7460372394 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 -0.0496764902 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= 1.31D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.40D-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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.26824463566 -2276.43857266496 -0.170328029299 -2276.79554758146 -0.356974916498 -2276.84166301336 -0.046115431895 -2276.87811189094 -0.036448877581 -2276.87895698046 -0.000845089526 -2276.87906827336 -0.000111292893 -2276.87907919689 -0.000010923531 -2276.87908097278 -0.000001775891 -2276.87908114577 -0.000000172991 -2276.87908115159 -0.000000005817 -2276.87908115301 -0.000000001422 -2276.87908115323 -0.000000000225 -2276.87908115310 0.000000000129 -2276.87908115323 -0.000000000123 -2276.87908115312 0.000000000106 -2276.87908115 16 2.270631999565e+03 -1.016571614581e+04 3.219409064820e+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. -3.48022391e-01 1.36081940e+00 6.49799066e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.001541667 -0.014703323 -0.000657992 -0.010039989 0.010102712 0.004392047 0.013275456 0.004906252 -0.003659243 -0.007570145 -0.001754187 0.010205907 -0.002092283 -0.008551760 -0.015007990 0.001980768 0.000448769 0.000541598 -0.000046466 -0.003345576 0.000801262 0.002226929 0.015022487 0.002432970 0.002379258 0.004945656 0.007321009 0.000110467 -0.008907762 0.000989604 -0.000366066 -0.002292810 0.003637089 -0.005381054 -0.004335975 -0.008627562 0.000969679 0.001553349 0.005585759 -0.003974679 0.000082197 -0.000809228 0.004991393 0.002138464 -0.003709312 -0.010069159 -0.003135636 -0.004567694 0.015686774 -0.001848728 0.006469119 0.002983654 0.004366396 0.000349511 0.005083119 -0.001930077 -0.000375491 -0.010838483 0.006344799 -0.003515186 0.003619193 -0.003296165 -0.002045410 0.001030698 0.005146460 -0.000312558 -0.005908228 -0.002201957 0.001926294 0.001559826 -0.000693565 -0.000415166 -0.000355486 0.000318900 -0.001126616 -0.001176308 0.001080219 -0.001618701 0.001419486 0.000719861 0.000591593 0.000208344 0.000799963 0.001765633 0.000506988 -0.001319653 -0.000383174 0.001241187 -0.000678200 0.000478673 0.000345637 0.001804617 0.000786382 0.000076100 0.002037811 -0.000441523 0.000728798 -0.000409689 -0.002136784 -0.001492423 -0.001000497 0.001348732 0.000818759 -0.001052021 -0.000127043 -0.000358498 -0.000883490 -0.000041725 -0.000565609 0.000403889 -0.000157675 0.000447665 -0.000366128 -0.000043734 0.000086370 0.000484396 0.000156625 0.015686774 0.004684889 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.88475463783 -2276.88475689333 -0.000002255497 -2276.88475689286 0.000000000474 -2276.88475691370 -0.000000020845 -2276.88475691451 -0.000000000814 -2276.88475691470 -0.000000000186 -2276.88475691472 -0.000000000024 -2276.88475691464 0.000000000082 -2276.88475691468 -0.000000000042 -2276.88475691 9 2.269948883498e+03 -1.015933040596e+04 3.216800404798e+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) PT1026293.500S Fri Dec 10 02:32:19 2021 -8.08584264e-02 1.62124778e+00 6.25980366e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.8847569 3.463E-9 5.112E-6 5.6895196,-5.0039293,-0.6855903,5.2634165,-4.678078,-3.1005399 C01[X(C15H16Cl3N3O2)] -0.1481626 -1.4642207 0.6877547 -0.000001414 -0.000000136 0.000000390 -0.000002990 0.000003724 -0.000002138 0.000002470 0.000001604 0.000000325 0.000000002 -0.000008427 0.000009786 0.000000929 0.000002247 0.000002039 -0.000004795 0.000000716 -0.000010150 0.000008965 0.000016506 -0.000000030 -0.000011393 0.000010831 -0.000006575 0.000009079 0.000005788 0.000005775 0.000001603 0.000004076 0.000006127 -0.000003742 -0.000003535 -0.000000512 -0.000007723 -0.000002481 0.000004560 -0.000000522 -0.000011820 0.000004346 0.000001392 -0.000002456 -0.000001599 -0.000007450 -0.000000559 -0.000001514 -0.000000718 -0.000005934 -0.000006838 0.000005434 -0.000026811 -0.000002497 -0.000000771 0.000003040 0.000004706 0.000013352 -0.000000945 -0.000001047 0.000000190 0.000009737 0.000008981 0.000005317 0.000000554 0.000001265 -0.000005642 0.000006270 -0.000002338 -0.000001448 -0.000004510 0.000004097 -0.000000582 0.000000111 0.000000966 -0.000004262 -0.000000353 -0.000003594 -0.000000810 -0.000001009 0.000000436 0.000001502 -0.000000893 -0.000002949 0.000001796 0.000002263 -0.000000087 -0.000002897 0.000000260 0.000001998 0.000004392 -0.000000814 -0.000003342 0.000001550 0.000001441 -0.000001967 -0.000001090 0.000000933 0.000000239 0.000000548 0.000001562 -0.000001968 -0.000000354 -0.000000066 -0.000001391 0.000001931 -0.000000537 -0.000002928 -0.000001838 0.000000526 -0.000001679 -0.000001381 -0.000000603 -0.000003058 -0.000000469 0.000000538 0.000001379 0.000001837 -0.000000834 0.000000786 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-DEPAZ20 PAULAPLA Optimization prochloraz CONF248 gas 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 CONF248 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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/gas/CONF248/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 1.7501 1.7488 1.7534 1.4464 1.3593 1.2173 1.4736 1.4684 1.3619 1.4323 1.3873 1.3829 1.3062 1.3838 1.5354 1.0927 1.0866 1.5164 1.0926 1.0897 1.5309 1.0956 1.0953 1.0952 1.0924 1.0941 1.0935 1.0925 1.4015 1.4019 1.3651 1.076 1.078 1.3905 1.3907 1.0785 1.3902 1.0808 1.3901 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 115.1763 116.8086 125.8576 115.5168 123.9088 128.9043 106.3801 105.6844 112.8725 107.3787 109.2905 111.0724 108.8038 107.2594 111.9212 110.404 107.9871 108.9503 108.9323 108.5752 112.9952 107.2316 110.0994 110.1284 109.9715 106.1571 107.0085 109.4663 109.9219 110.0389 110.9094 109.4588 124.0997 119.7224 116.1566 111.1458 111.3337 111.0197 107.7028 107.9502 107.5195 121.0552 121.3919 117.5015 105.5785 121.0667 133.3527 111.6993 121.8767 126.3782 118.9293 119.1523 121.918 119.12 119.0594 121.8202 110.6258 121.3606 128.0131 118.548 120.4535 120.9985 118.6254 120.3717 121.0028 119.1883 119.2265 121.5853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -175.3041 65.4751 -54.7844 -93.491 89.1793 -69.8926 52.854 168.8894 93.9994 -143.254 -27.2186 -119.8909 118.563 0.0011 74.5376 -47.0086 -165.5705 -155.3147 26.3758 8.7594 -169.55 35.3814 -146.2306 -132.8921 45.4959 -172.2866 7.2613 -1.7753 177.7727 171.2608 -6.4238 1.3866 -176.298 -0.3855 177.1723 -0.7986 179.4406 -61.5151 176.9499 61.8789 177.8242 56.2891 -58.7818 59.9787 -61.5563 -176.6273 63.0877 -178.062 -56.8006 -174.533 -55.6827 65.5787 -56.2492 62.6011 -176.1374 -56.9418 63.1297 -177.1154 62.9442 -176.9843 -57.2294 179.5936 -60.3349 59.4199 2.8336 -176.9426 -179.7361 0.4877 -2.6874 177.065 179.8915 -0.3561 1.624 -178.6352 -177.8435 1.8973 179.8687 -0.0626 -0.3556 179.713 179.851 -0.0372 0.0985 -179.7897 -179.9442 0.0793 -0.0132 -179.9897 -179.9305 0.046 -0.0431 179.9334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00125 0.00247 0.00337 0.00407 0.00431 0.00564 0.00642 0.00750 0.01117 0.01162 0.01373 0.01714 0.01730 0.01915 0.02073 0.02308 0.02424 0.02483 0.02590 0.02959 0.03040 0.03078 0.03677 0.03901 0.04009 0.04409 0.04523 0.04564 0.04625 0.04906 0.05011 0.05336 0.05535 0.05682 0.05957 0.07083 0.07747 0.08275 0.08612 0.09866 0.09942 0.10615 0.10647 0.11308 0.11605 0.11837 0.12185 0.12333 0.12902 0.14222 0.14367 0.15052 0.15917 0.16089 0.16142 0.16184 0.18198 0.18430 0.19920 0.20475 0.21613 0.22038 0.22283 0.22680 0.23174 0.23613 0.23922 0.24197 0.24895 0.25611 0.25682 0.26207 0.27628 0.28185 0.29927 0.31233 0.31743 0.32409 0.32539 0.32949 0.32976 0.33122 0.33265 0.33295 0.33381 0.33665 0.34214 0.34422 0.34664 0.35132 0.36068 0.36361 0.36496 0.36579 0.37068 0.37093 0.37733 0.39282 0.39957 0.42411 0.42973 0.44103 0.45729 0.46285 0.46544 0.47085 0.50820 0.55169 0.56948 0.58117 0.81459 Angle between quadratic step and forces= 71.39 degrees. 1 2 0.00027496 0.00000006 0.00000003 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 3.30714 3.30471 3.31336 2.73327 2.56877 2.30037 2.78474 2.77483 2.57368 2.70668 2.62169 2.61333 2.46842 2.61495 2.90157 2.06489 2.05329 2.86553 2.06472 2.05919 2.89304 2.07037 2.06982 2.06962 2.06436 2.06759 2.06643 2.06453 2.64848 2.64928 2.57973 2.03326 2.03713 2.62757 2.62806 2.03808 2.62717 2.04237 2.62693 2.04247 2.01021 2.03869 2.19663 2.01615 2.16262 2.24981 1.85668 1.84454 1.97000 1.87411 1.90748 1.93858 1.89898 1.87203 1.95339 1.92691 1.88473 1.90154 1.90123 1.89500 1.97214 1.87154 1.92160 1.92210 1.91937 1.85279 1.86765 1.91055 1.91850 1.92054 1.93573 1.91042 2.16595 2.08955 2.02732 1.93986 1.94314 1.93766 1.87977 1.88409 1.87657 2.11281 2.11869 2.05079 1.84269 2.11301 2.32744 1.94952 2.12715 2.20572 2.07571 2.07960 2.12787 2.07904 2.07798 2.12616 1.93078 2.11814 2.23425 2.06905 2.10231 2.11182 2.07040 2.10088 2.11190 2.08023 2.08089 2.12206 -3.05963 1.14276 -0.95617 -1.63173 1.55647 -1.21986 0.92248 2.94768 1.64060 -2.50025 -0.47505 -2.09249 2.06931 0.00002 1.30093 -0.82045 -2.88975 -2.71075 0.46035 0.15288 -2.95921 0.61752 -2.55220 -2.31941 0.79405 -3.00697 0.12673 -0.03098 3.10272 2.98906 -0.11212 0.02420 -3.07698 -0.00673 3.09224 -0.01394 3.13183 -1.07364 3.08836 1.07999 3.10362 0.98243 -1.02594 1.04683 -1.07436 -3.08273 1.10109 -3.10777 -0.99136 -3.04618 -0.97185 1.14456 -0.98173 1.09260 -3.07418 -0.99382 1.10182 -3.09125 1.09858 -3.08896 -0.99884 3.13450 -1.05304 1.03707 0.04945 -3.08823 -3.13699 0.00851 -0.04690 3.09037 3.13970 -0.00622 0.02834 -3.11777 -3.10396 0.03311 3.13930 -0.00109 -0.00621 3.13658 3.13899 -0.00065 0.00172 -3.13792 -3.14062 0.00138 -0.00023 -3.14141 -3.14038 0.00080 -0.00075 3.14043 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 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 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00006 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00006 0.00005 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00003 -0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00007 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00025 0.00020 0.00025 -0.00037 -0.00036 0.00021 0.00024 0.00031 0.00031 0.00034 0.00041 -0.00007 -0.00008 -0.00008 -0.00017 -0.00018 -0.00018 -0.00003 -0.00002 0.00007 0.00008 0.00010 0.00009 -0.00043 -0.00044 -0.00043 -0.00046 -0.00001 -0.00003 0.00044 0.00046 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00004 0.00004 -0.00003 -0.00001 -0.00001 -0.00007 -0.00004 -0.00004 0.00018 0.00018 0.00017 0.00018 0.00018 0.00017 0.00016 0.00016 0.00015 -0.00030 -0.00031 -0.00029 -0.00035 -0.00037 -0.00035 -0.00035 -0.00036 -0.00034 0.00008 0.00001 0.00007 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00008 -0.00005 -0.00001 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00006 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00006 0.00005 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00003 -0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00007 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00025 0.00020 0.00025 -0.00037 -0.00036 0.00021 0.00024 0.00031 0.00031 0.00034 0.00041 -0.00007 -0.00008 -0.00008 -0.00017 -0.00018 -0.00018 -0.00003 -0.00002 0.00007 0.00008 0.00010 0.00009 -0.00043 -0.00044 -0.00043 -0.00046 -0.00001 -0.00003 0.00044 0.00046 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00004 0.00004 -0.00003 -0.00001 -0.00001 -0.00007 -0.00004 -0.00004 0.00018 0.00018 0.00017 0.00018 0.00018 0.00017 0.00016 0.00016 0.00015 -0.00030 -0.00031 -0.00029 -0.00035 -0.00037 -0.00035 -0.00035 -0.00036 -0.00034 0.00008 0.00001 0.00007 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00008 -0.00005 -0.00001 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00000 3.30714 3.30475 3.31337 2.73329 2.56878 2.30036 2.78476 2.77483 2.57367 2.70669 2.62170 2.61328 2.46846 2.61493 2.90159 2.06489 2.05329 2.86552 2.06472 2.05919 2.89304 2.07037 2.06982 2.06963 2.06437 2.06760 2.06643 2.06453 2.64848 2.64930 2.57975 2.03326 2.03712 2.62758 2.62805 2.03809 2.62716 2.04237 2.62694 2.04247 2.01019 2.03869 2.19666 2.01614 2.16261 2.24987 1.85670 1.84454 1.96999 1.87415 1.90745 1.93859 1.89893 1.87208 1.95340 1.92691 1.88476 1.90155 1.90121 1.89498 1.97211 1.87151 1.92164 1.92212 1.91938 1.85278 1.86764 1.91053 1.91850 1.92059 1.93574 1.91038 2.16595 2.08952 2.02734 1.93985 1.94314 1.93767 1.87976 1.88408 1.87658 2.11276 2.11876 2.05077 1.84268 2.11300 2.32747 1.94951 2.12717 2.20570 2.07569 2.07960 2.12789 2.07904 2.07796 2.12618 1.93078 2.11816 2.23423 2.06904 2.10231 2.11183 2.07040 2.10090 2.11189 2.08023 2.08088 2.12207 -3.05939 1.14296 -0.95592 -1.63209 1.55612 -1.21965 0.92272 2.94798 1.64090 -2.49991 -0.47465 -2.09256 2.06923 -0.00006 1.30076 -0.82063 -2.88993 -2.71078 0.46033 0.15295 -2.95913 0.61762 -2.55212 -2.31983 0.79362 -3.00740 0.12628 -0.03099 3.10269 2.98950 -0.11165 0.02419 -3.07696 -0.00671 3.09223 -0.01396 3.13185 -1.07362 3.08840 1.08003 3.10358 0.98242 -1.02595 1.04676 -1.07440 -3.08277 1.10126 -3.10759 -0.99119 -3.04600 -0.97167 1.14474 -0.98158 1.09275 -3.07403 -0.99412 1.10151 -3.09154 1.09823 -3.08932 -0.99919 3.13415 -1.05340 1.03674 0.04954 -3.08822 -3.13692 0.00851 -0.04689 3.09037 3.13972 -0.00620 0.02836 -3.11781 -3.10391 0.03310 3.13922 -0.00114 -0.00622 3.13661 3.13896 -0.00066 0.00169 -3.13793 -3.14060 0.00139 -0.00025 -3.14145 -3.14038 0.00082 -0.00077 3.14043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001219 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.155646e-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 1.7501 1.7488 1.7534 1.4464 1.3593 1.2173 1.4736 1.4684 1.3619 1.4323 1.3873 1.3829 1.3062 1.3838 1.5354 1.0927 1.0866 1.5164 1.0926 1.0897 1.5309 1.0956 1.0953 1.0952 1.0924 1.0941 1.0935 1.0925 1.4015 1.4019 1.3651 1.076 1.078 1.3905 1.3907 1.0785 1.3902 1.0808 1.3901 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 115.1763 116.8086 125.8576 115.5168 123.9088 128.9043 106.3801 105.6844 112.8725 107.3787 109.2905 111.0724 108.8038 107.2594 111.9212 110.404 107.9871 108.9503 108.9323 108.5752 112.9952 107.2316 110.0994 110.1284 109.9715 106.1571 107.0085 109.4663 109.9219 110.0389 110.9094 109.4588 124.0997 119.7224 116.1566 111.1458 111.3337 111.0197 107.7028 107.9502 107.5195 121.0552 121.3919 117.5015 105.5785 121.0667 133.3527 111.6993 121.8767 126.3782 118.9293 119.1523 121.918 119.12 119.0594 121.8202 110.6258 121.3606 128.0131 118.548 120.4535 120.9985 118.6254 120.3717 121.0028 119.1883 119.2265 121.5853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -175.3041 65.4751 -54.7844 -93.491 89.1793 -69.8926 52.854 168.8894 93.9994 -143.254 -27.2186 -119.8909 118.563 0.0011 74.5376 -47.0086 -165.5705 -155.3147 26.3758 8.7594 -169.55 35.3814 -146.2306 -132.8921 45.4959 -172.2866 7.2613 -1.7753 177.7727 171.2608 -6.4238 1.3866 -176.298 -0.3855 177.1723 -0.7986 179.4406 -61.5151 176.9499 61.8789 177.8242 56.2891 -58.7818 59.9787 -61.5563 -176.6273 63.0877 -178.062 -56.8006 -174.533 -55.6827 65.5787 -56.2492 62.6011 -176.1374 -56.9418 63.1297 -177.1154 62.9442 -176.9843 -57.2294 179.5936 -60.3349 59.4199 2.8336 -176.9426 -179.7361 0.4877 -2.6874 177.065 179.8915 -0.3561 1.624 -178.6352 -177.8435 1.8973 179.8687 -0.0626 -0.3556 179.713 179.851 -0.0372 0.0985 -179.7897 -179.9442 0.0793 -0.0132 -179.9897 -179.9305 0.046 -0.0431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2395.7460372394 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 -0.0496764902 0.000000 5.435131 0.000000 5.421206 5.419140 0.000000 2.972809 2.984387 5.907701 0.000000 6.710216 4.193200 8.909240 4.126937 0.000000 5.539112 3.951072 8.519243 2.872535 2.279389 0.000000 7.505771 3.936956 9.275588 4.569286 2.293958 2.371966 0.000000 8.861831 4.429069 9.737050 5.916946 4.416859 4.273613 2.225862 0.000000 5.983319 4.716055 9.184994 3.523862 3.617236 1.473621 2.913389 4.296109 0.000000 4.523016 4.346252 8.121088 2.382127 2.701430 1.468377 3.695251 5.665237 2.505896 0.000000 6.794776 6.203956 10.542037 4.715307 4.306877 2.507602 3.866247 5.316674 1.535446 3.148286 0.000000 3.556929 3.496148 6.691784 1.446386 3.154241 2.473466 4.278752 6.042150 3.583014 1.516371 4.536331 0.000000 6.480712 3.825566 8.805830 3.686067 1.217302 1.361932 1.432311 3.610666 2.525406 2.394566 3.415296 3.072163 0.000000 8.005612 6.815466 11.529314 5.743655 4.085556 3.054236 3.664821 5.175164 2.556939 3.841422 1.530932 5.289146 3.388884 0.000000 2.720275 2.722102 4.549368 1.359337 4.996364 4.102119 5.442858 6.530048 4.781985 3.641957 6.047985 2.369099 4.690478 7.056366 0.000000 8.830912 4.989193 10.371458 5.908895 2.890240 3.610745 1.387341 2.260372 4.087591 4.858312 4.740563 5.488019 2.488641 4.111982 6.732844 0.000000 7.598375 3.543644 8.887661 4.646774 3.501373 3.037286 1.382913 1.306230 3.164383 4.405800 4.358636 4.775930 2.540057 4.449874 5.353187 2.217943 0.000000 1.750062 4.011064 4.005131 2.403668 6.193817 5.265547 6.804974 7.914399 5.861784 4.548862 6.990418 3.259381 5.964139 8.102074 1.401516 8.102152 6.732747 0.000000 4.010655 1.748780 4.006216 2.408020 5.121761 4.588872 5.317596 6.053278 5.325483 4.469606 6.741775 3.227564 4.845497 7.604608 1.401940 6.496510 5.039065 2.396727 0.000000 9.548969 5.218713 10.615660 6.577922 4.121050 4.530686 2.192156 1.383771 4.741325 5.885442 5.501576 6.405478 3.571840 4.979384 7.281282 1.365132 2.144375 8.678610 6.862650 0.000000 2.714189 4.533532 2.717449 3.680684 7.263068 6.517483 7.831726 8.741480 7.131392 5.871372 8.326882 4.502274 7.092146 9.421714 2.440946 9.082460 7.648975 1.390451 2.784771 9.560765 0.000000 4.533126 2.711986 2.717866 3.683176 6.360426 5.976835 6.563175 7.077807 6.692243 5.808807 8.116930 4.477956 6.168253 8.992117 2.440384 7.664904 6.190407 2.783069 1.390709 7.926560 2.426851 0.000000 4.001612 4.000183 1.753354 4.154503 7.313870 6.796132 7.706528 8.354909 7.467556 6.382763 8.803488 4.977704 7.157478 9.797105 2.796016 8.869854 7.395358 2.390336 2.391409 9.208122 1.390237 1.390110 0.000000 5.250136 4.599137 8.586770 3.036425 4.347901 2.080249 3.729791 4.878204 1.092693 2.686477 2.181294 3.476356 3.301363 3.504299 4.244992 5.001870 3.707579 5.197632 4.916553 5.539478 6.459105 6.232881 6.882195 0.000000 6.773697 4.669210 9.451602 4.141070 3.881603 2.100019 2.486217 3.400037 1.086556 3.410450 2.147955 4.326735 2.678730 2.786127 5.262245 3.561450 2.414102 6.444339 5.558002 3.956797 7.622177 6.879895 7.789665 1.754738 0.000000 5.172068 5.084269 8.815229 3.330197 2.488009 2.113903 4.011037 6.155737 3.222769 1.092602 3.498494 2.137577 2.603238 3.832211 4.477860 4.954246 4.978177 5.303062 5.262689 6.138826 6.589777 6.556021 7.111766 3.614754 4.095152 0.000000 4.207465 5.023633 8.400013 2.578605 3.734554 2.081283 4.451357 6.288947 2.485182 1.089679 2.852804 2.135180 3.282032 3.865075 3.890657 5.646850 5.020037 4.582686 4.929580 6.606480 5.965568 6.239053 6.655560 2.375319 3.538068 1.771919 0.000000 7.266130 6.811822 11.034188 5.338522 5.327395 3.419701 4.577966 5.666896 2.134145 4.088979 1.095591 5.385831 4.349035 2.167592 6.628680 5.413347 4.819519 7.514765 7.322951 5.975769 8.827735 8.663586 9.320338 2.454736 2.452091 4.537076 3.638511 0.000000 6.294059 6.545053 10.490492 4.601311 4.535335 2.785373 4.596874 6.246905 2.170983 2.875567 1.095304 4.298804 3.838674 2.165387 5.956321 5.521113 5.195204 6.735191 6.837720 6.407970 8.112325 8.198869 8.741258 2.514402 3.056997 3.104979 2.317238 1.751532 0.000000 3.055543 4.347072 6.669140 2.085012 3.916240 3.415931 5.309798 7.128576 4.458171 2.153358 5.210075 1.095195 4.026595 5.979372 2.689872 6.465301 5.866793 3.119818 3.732408 7.444205 4.331981 4.796238 5.021466 4.278929 5.300309 2.444230 2.487141 6.054248 4.765847 0.000000 4.320922 2.979032 6.545095 2.088581 2.628299 2.720097 3.937197 5.667458 4.039589 2.162206 5.089741 1.092414 2.807990 5.611020 2.618413 5.025133 4.489901 3.663084 3.013435 5.938354 4.703378 4.209178 4.905197 4.115692 4.594536 2.519856 3.051117 5.997304 5.003148 1.786040 0.000000 8.630348 6.775106 11.748118 6.150101 4.275252 3.393033 3.298621 4.438314 2.800622 4.478826 2.179304 5.812770 3.470283 1.094123 7.397172 3.533622 3.936139 8.544600 7.770020 4.196702 9.808953 9.133636 10.050539 3.797563 2.587669 4.571784 4.623519 2.539044 3.080706 6.625801 6.005548 0.000000 7.836062 6.541770 11.263162 5.541365 3.269326 2.781144 3.370767 5.202259 2.850895 3.420377 2.181187 4.839950 2.844338 1.093507 6.822283 3.742366 4.431388 7.883618 7.342199 4.836716 9.188253 8.721939 9.539331 3.852528 3.196955 3.162865 3.678596 3.083005 2.522390 5.483798 5.036394 1.766488 0.000000 8.697009 7.888367 12.496556 6.645238 5.007221 4.060920 4.720858 6.152860 3.504376 4.653360 2.176502 6.150599 4.425493 1.092501 7.983731 5.033971 5.505595 8.952490 8.613532 5.878923 10.300462 10.003618 10.753668 4.335911 3.770412 4.520664 4.534478 2.500339 2.511440 6.733172 6.536968 1.768457 1.763114 0.000000 9.218379 5.683277 10.958299 6.391629 2.773561 3.965503 2.150113 3.320954 4.592600 5.028532 5.005012 5.740953 2.757787 4.129657 7.259356 1.075956 3.239502 8.587192 7.104661 2.244532 9.600203 8.282375 9.444739 5.582550 4.245517 4.886499 5.858114 5.774804 5.672506 6.617594 5.244535 3.670247 3.549297 4.931201 0.000000 6.829905 2.965848 8.101192 3.953486 3.897162 2.936050 2.156172 2.130415 2.924358 4.181930 4.325340 4.379338 2.860909 4.776017 4.587883 3.245487 1.078001 5.932062 4.299707 3.196700 6.825236 5.447688 6.599226 3.151312 2.268323 4.951287 4.672380 4.700168 5.083165 5.467943 4.228870 4.405449 4.851125 5.837708 4.217472 0.000000 10.618375 6.137196 11.482095 7.646275 5.030161 5.583751 3.247694 2.152060 5.749578 6.930119 6.401941 7.457725 4.590101 5.741226 8.313368 2.200039 3.166627 9.713710 7.824393 1.078507 10.555132 8.823749 10.137032 6.562597 4.925808 7.126378 7.653694 6.817618 7.335674 8.485380 6.949265 4.870901 5.615569 6.545257 2.768903 4.181135 0.000000 2.853821 5.614307 2.866355 4.551669 8.197873 7.412480 8.850274 9.798773 7.983511 6.652199 9.096521 5.315582 8.053938 10.242774 3.417315 10.113754 8.690416 2.150522 3.865543 10.619378 1.080775 3.407342 2.156036 7.258096 8.532740 7.326706 6.642041 9.565428 8.794452 4.980200 5.599016 10.689572 10.020419 11.073132 10.606721 7.851971 11.621368 0.000000 5.613954 2.849648 2.867201 4.555202 6.738386 6.554999 6.778737 7.025073 7.278084 6.554172 8.753439 5.279213 6.568550 9.533494 3.416604 7.758697 6.303353 3.863895 2.149941 7.880487 3.407441 1.080830 2.156011 6.898226 7.329286 7.273001 7.073500 9.295267 8.935496 5.684973 4.852080 9.569954 9.252110 10.579526 8.409651 5.628085 8.692958 4.302768 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540850 0.1116321 0.0910948 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= 1.31D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.40D-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= 631 629 630 630 631 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88475691476 -2276.88475691481 -0.000000000050 -2276.88475691 2 2.269948883478e+03 -1.015933040580e+04 3.216800404660e+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 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. 12085 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= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.19% of shell-pairs survive, threshold= 0.20 IRatSp=75. 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= 2.63D+02 6.43D+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= 6.19D+01 1.55D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 6.53D-01 6.82D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 3.63D-03 5.20D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 1.14D-05 3.54D-04. 110 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 2.28D-08 1.36D-05. 56 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 3.57D-11 5.35D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 4.89D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 754 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.785 -8.181 258.659 -4.936 -3.643 171.493 386.682 -19.246 396.343 -11.909 -8.418 292.275 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99817.300S Fri Dec 10 03:46:49 2021 -8.08582961e-02 1.62124757e+00 6.25981348e-02 2.95784584e+02 -8.18069613e+00 2.58659109e+02 -4.93609767e+00 -3.64343597e+00 1.71492569e+02 -0.9426 0.0017 0.0020 0.0025 2.1117 3.6261 14.3265 18.3670 29.2400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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-0.000001967 -0.000001090 0.000000935 0.000000239 0.000000548 0.000001562 -0.000001970 -0.000000354 -0.000000066 -0.000001391 0.000001929 -0.000000539 -0.000002931 -0.000001837 0.000000525 -0.000001679 -0.000001380 -0.000000606 -0.000003058 -0.000000464 0.000000533 0.000001381 0.000001836 -0.000000837 0.000000787 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 10-Dec-2021 Gaussian 16 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 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/gas/CONF248/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prochloraz CONF248 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 2395.7460372394 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 -0.0496764902 0.000000 5.435131 0.000000 5.421206 5.419140 0.000000 2.972809 2.984387 5.907701 0.000000 6.710216 4.193200 8.909240 4.126937 0.000000 5.539112 3.951072 8.519243 2.872535 2.279389 0.000000 7.505771 3.936956 9.275588 4.569286 2.293958 2.371966 0.000000 8.861831 4.429069 9.737050 5.916946 4.416859 4.273613 2.225862 0.000000 5.983319 4.716055 9.184994 3.523862 3.617236 1.473621 2.913389 4.296109 0.000000 4.523016 4.346252 8.121088 2.382127 2.701430 1.468377 3.695251 5.665237 2.505896 0.000000 6.794776 6.203956 10.542037 4.715307 4.306877 2.507602 3.866247 5.316674 1.535446 3.148286 0.000000 3.556929 3.496148 6.691784 1.446386 3.154241 2.473466 4.278752 6.042150 3.583014 1.516371 4.536331 0.000000 6.480712 3.825566 8.805830 3.686067 1.217302 1.361932 1.432311 3.610666 2.525406 2.394566 3.415296 3.072163 0.000000 8.005612 6.815466 11.529314 5.743655 4.085556 3.054236 3.664821 5.175164 2.556939 3.841422 1.530932 5.289146 3.388884 0.000000 2.720275 2.722102 4.549368 1.359337 4.996364 4.102119 5.442858 6.530048 4.781985 3.641957 6.047985 2.369099 4.690478 7.056366 0.000000 8.830912 4.989193 10.371458 5.908895 2.890240 3.610745 1.387341 2.260372 4.087591 4.858312 4.740563 5.488019 2.488641 4.111982 6.732844 0.000000 7.598375 3.543644 8.887661 4.646774 3.501373 3.037286 1.382913 1.306230 3.164383 4.405800 4.358636 4.775930 2.540057 4.449874 5.353187 2.217943 0.000000 1.750062 4.011064 4.005131 2.403668 6.193817 5.265547 6.804974 7.914399 5.861784 4.548862 6.990418 3.259381 5.964139 8.102074 1.401516 8.102152 6.732747 0.000000 4.010655 1.748780 4.006216 2.408020 5.121761 4.588872 5.317596 6.053278 5.325483 4.469606 6.741775 3.227564 4.845497 7.604608 1.401940 6.496510 5.039065 2.396727 0.000000 9.548969 5.218713 10.615660 6.577922 4.121050 4.530686 2.192156 1.383771 4.741325 5.885442 5.501576 6.405478 3.571840 4.979384 7.281282 1.365132 2.144375 8.678610 6.862650 0.000000 2.714189 4.533532 2.717449 3.680684 7.263068 6.517483 7.831726 8.741480 7.131392 5.871372 8.326882 4.502274 7.092146 9.421714 2.440946 9.082460 7.648975 1.390451 2.784771 9.560765 0.000000 4.533126 2.711986 2.717866 3.683176 6.360426 5.976835 6.563175 7.077807 6.692243 5.808807 8.116930 4.477956 6.168253 8.992117 2.440384 7.664904 6.190407 2.783069 1.390709 7.926560 2.426851 0.000000 4.001612 4.000183 1.753354 4.154503 7.313870 6.796132 7.706528 8.354909 7.467556 6.382763 8.803488 4.977704 7.157478 9.797105 2.796016 8.869854 7.395358 2.390336 2.391409 9.208122 1.390237 1.390110 0.000000 5.250136 4.599137 8.586770 3.036425 4.347901 2.080249 3.729791 4.878204 1.092693 2.686477 2.181294 3.476356 3.301363 3.504299 4.244992 5.001870 3.707579 5.197632 4.916553 5.539478 6.459105 6.232881 6.882195 0.000000 6.773697 4.669210 9.451602 4.141070 3.881603 2.100019 2.486217 3.400037 1.086556 3.410450 2.147955 4.326735 2.678730 2.786127 5.262245 3.561450 2.414102 6.444339 5.558002 3.956797 7.622177 6.879895 7.789665 1.754738 0.000000 5.172068 5.084269 8.815229 3.330197 2.488009 2.113903 4.011037 6.155737 3.222769 1.092602 3.498494 2.137577 2.603238 3.832211 4.477860 4.954246 4.978177 5.303062 5.262689 6.138826 6.589777 6.556021 7.111766 3.614754 4.095152 0.000000 4.207465 5.023633 8.400013 2.578605 3.734554 2.081283 4.451357 6.288947 2.485182 1.089679 2.852804 2.135180 3.282032 3.865075 3.890657 5.646850 5.020037 4.582686 4.929580 6.606480 5.965568 6.239053 6.655560 2.375319 3.538068 1.771919 0.000000 7.266130 6.811822 11.034188 5.338522 5.327395 3.419701 4.577966 5.666896 2.134145 4.088979 1.095591 5.385831 4.349035 2.167592 6.628680 5.413347 4.819519 7.514765 7.322951 5.975769 8.827735 8.663586 9.320338 2.454736 2.452091 4.537076 3.638511 0.000000 6.294059 6.545053 10.490492 4.601311 4.535335 2.785373 4.596874 6.246905 2.170983 2.875567 1.095304 4.298804 3.838674 2.165387 5.956321 5.521113 5.195204 6.735191 6.837720 6.407970 8.112325 8.198869 8.741258 2.514402 3.056997 3.104979 2.317238 1.751532 0.000000 3.055543 4.347072 6.669140 2.085012 3.916240 3.415931 5.309798 7.128576 4.458171 2.153358 5.210075 1.095195 4.026595 5.979372 2.689872 6.465301 5.866793 3.119818 3.732408 7.444205 4.331981 4.796238 5.021466 4.278929 5.300309 2.444230 2.487141 6.054248 4.765847 0.000000 4.320922 2.979032 6.545095 2.088581 2.628299 2.720097 3.937197 5.667458 4.039589 2.162206 5.089741 1.092414 2.807990 5.611020 2.618413 5.025133 4.489901 3.663084 3.013435 5.938354 4.703378 4.209178 4.905197 4.115692 4.594536 2.519856 3.051117 5.997304 5.003148 1.786040 0.000000 8.630348 6.775106 11.748118 6.150101 4.275252 3.393033 3.298621 4.438314 2.800622 4.478826 2.179304 5.812770 3.470283 1.094123 7.397172 3.533622 3.936139 8.544600 7.770020 4.196702 9.808953 9.133636 10.050539 3.797563 2.587669 4.571784 4.623519 2.539044 3.080706 6.625801 6.005548 0.000000 7.836062 6.541770 11.263162 5.541365 3.269326 2.781144 3.370767 5.202259 2.850895 3.420377 2.181187 4.839950 2.844338 1.093507 6.822283 3.742366 4.431388 7.883618 7.342199 4.836716 9.188253 8.721939 9.539331 3.852528 3.196955 3.162865 3.678596 3.083005 2.522390 5.483798 5.036394 1.766488 0.000000 8.697009 7.888367 12.496556 6.645238 5.007221 4.060920 4.720858 6.152860 3.504376 4.653360 2.176502 6.150599 4.425493 1.092501 7.983731 5.033971 5.505595 8.952490 8.613532 5.878923 10.300462 10.003618 10.753668 4.335911 3.770412 4.520664 4.534478 2.500339 2.511440 6.733172 6.536968 1.768457 1.763114 0.000000 9.218379 5.683277 10.958299 6.391629 2.773561 3.965503 2.150113 3.320954 4.592600 5.028532 5.005012 5.740953 2.757787 4.129657 7.259356 1.075956 3.239502 8.587192 7.104661 2.244532 9.600203 8.282375 9.444739 5.582550 4.245517 4.886499 5.858114 5.774804 5.672506 6.617594 5.244535 3.670247 3.549297 4.931201 0.000000 6.829905 2.965848 8.101192 3.953486 3.897162 2.936050 2.156172 2.130415 2.924358 4.181930 4.325340 4.379338 2.860909 4.776017 4.587883 3.245487 1.078001 5.932062 4.299707 3.196700 6.825236 5.447688 6.599226 3.151312 2.268323 4.951287 4.672380 4.700168 5.083165 5.467943 4.228870 4.405449 4.851125 5.837708 4.217472 0.000000 10.618375 6.137196 11.482095 7.646275 5.030161 5.583751 3.247694 2.152060 5.749578 6.930119 6.401941 7.457725 4.590101 5.741226 8.313368 2.200039 3.166627 9.713710 7.824393 1.078507 10.555132 8.823749 10.137032 6.562597 4.925808 7.126378 7.653694 6.817618 7.335674 8.485380 6.949265 4.870901 5.615569 6.545257 2.768903 4.181135 0.000000 2.853821 5.614307 2.866355 4.551669 8.197873 7.412480 8.850274 9.798773 7.983511 6.652199 9.096521 5.315582 8.053938 10.242774 3.417315 10.113754 8.690416 2.150522 3.865543 10.619378 1.080775 3.407342 2.156036 7.258096 8.532740 7.326706 6.642041 9.565428 8.794452 4.980200 5.599016 10.689572 10.020419 11.073132 10.606721 7.851971 11.621368 0.000000 5.613954 2.849648 2.867201 4.555202 6.738386 6.554999 6.778737 7.025073 7.278084 6.554172 8.753439 5.279213 6.568550 9.533494 3.416604 7.758697 6.303353 3.863895 2.149941 7.880487 3.407441 1.080830 2.156011 6.898226 7.329286 7.273001 7.073500 9.295267 8.935496 5.684973 4.852080 9.569954 9.252110 10.579526 8.409651 5.628085 8.692958 4.302768 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540850 0.1116321 0.0910948 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= 1.31D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.40D-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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88475691470 -2276.88475691 1 2.269948883441e+03 -1.015933040487e+04 3.216800403769e+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. PT755.500S Fri Dec 10 03:47:22 2021 GINC-DEPAZ20 PAULAPLA 10-Dec-2021 0 Wavefunction prochloraz CONF248 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8847569 RMSD=1.838e-09 Dipole=-0.1481626,-1.4642203,0.6877547 Quadrupole=5.6895182,-5.0039267,-0.6855915,5.2634158,-4.6780796,-3.1005398 PG=C01 [X(C15H16Cl3N3O2)] 0 2.4664127715 -3.0947400481 1.0843442186 0 0.7259463003 1.7176767732 -0.7465210339 0 5.989916087 0.4563219792 -1.0047595564 0 0.4662369164 -0.9653335612 0.534328 0 -2.8619232578 -0.1908511079 -1.779789365 0 -2.3585042889 -0.454540582 0.4276194219 0 -3.1937270275 1.607527657 -0.3948771471 0 -3.0934958778 3.7493741363 0.2025429758 0 -2.7199602274 -0.2070553077 1.8346232285 0 -1.7437399316 -1.7521058786 0.1201768843 0 -3.9020081583 -1.0656481449 2.3070366568 0 -0.3574997925 -1.5951692366 -0.4740360156 0 -2.8062773246 0.2519032237 -0.6472274354 0 -5.189005942 -0.7944185323 1.5235665671 0 1.7285267536 -0.6535152983 0.1378554185 0 -4.224272817 2.2547417804 -1.0610626026 0 -2.5357034572 2.5763223974 0.3405755296 0 2.7939495519 -1.5376105907 0.3557938389 0 2.0239612595 0.5832138406 -0.4526144634 0 -4.1565456926 3.558651154 -0.6625427353 0 4.1017039255 -1.2111866831 0.0143572491 0 3.3219263134 0.9352900754 -0.8067350721 0 4.3472369678 0.0279427613 -0.5661866458 0 -1.8296456731 -0.3978019566 2.4387200001 0 -2.9762923883 0.8413243384 1.9603143861 0 -2.3680953338 -2.3132887611 -0.5791315988 0 -1.6684394044 -2.3172493202 1.0488009826 0 -4.055302387 -0.8500335037 3.3702066707 0 -3.6436067484 -2.128266518 2.2457108482 0 0.0575390509 -2.5776363298 -0.7229397621 0 -0.3863693835 -0.9741279502 -1.3722805346 0 -5.4691098314 0.2618353782 1.578101305 0 -5.0740180391 -1.0538350013 0.4675180457 0 -6.0197639361 -1.3838806628 1.9184510226 0 -4.870550085 1.72124968 -1.7358914665 0 -1.6492972545 2.3530881585 0.9120101149 0 -4.8029206709 4.3741919232 -0.9458615345 0 4.9061521562 -1.9093852864 0.1972707031 0 3.5236605502 1.8966226007 -1.2576643242 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 geom=checkguess=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/gas/CONF248/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum prochloraz CONF248 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 2395.7460372394 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 -0.0496764902 0.000000 5.435131 0.000000 5.421206 5.419140 0.000000 2.972809 2.984387 5.907701 0.000000 6.710216 4.193200 8.909240 4.126937 0.000000 5.539112 3.951072 8.519243 2.872535 2.279389 0.000000 7.505771 3.936956 9.275588 4.569286 2.293958 2.371966 0.000000 8.861831 4.429069 9.737050 5.916946 4.416859 4.273613 2.225862 0.000000 5.983319 4.716055 9.184994 3.523862 3.617236 1.473621 2.913389 4.296109 0.000000 4.523016 4.346252 8.121088 2.382127 2.701430 1.468377 3.695251 5.665237 2.505896 0.000000 6.794776 6.203956 10.542037 4.715307 4.306877 2.507602 3.866247 5.316674 1.535446 3.148286 0.000000 3.556929 3.496148 6.691784 1.446386 3.154241 2.473466 4.278752 6.042150 3.583014 1.516371 4.536331 0.000000 6.480712 3.825566 8.805830 3.686067 1.217302 1.361932 1.432311 3.610666 2.525406 2.394566 3.415296 3.072163 0.000000 8.005612 6.815466 11.529314 5.743655 4.085556 3.054236 3.664821 5.175164 2.556939 3.841422 1.530932 5.289146 3.388884 0.000000 2.720275 2.722102 4.549368 1.359337 4.996364 4.102119 5.442858 6.530048 4.781985 3.641957 6.047985 2.369099 4.690478 7.056366 0.000000 8.830912 4.989193 10.371458 5.908895 2.890240 3.610745 1.387341 2.260372 4.087591 4.858312 4.740563 5.488019 2.488641 4.111982 6.732844 0.000000 7.598375 3.543644 8.887661 4.646774 3.501373 3.037286 1.382913 1.306230 3.164383 4.405800 4.358636 4.775930 2.540057 4.449874 5.353187 2.217943 0.000000 1.750062 4.011064 4.005131 2.403668 6.193817 5.265547 6.804974 7.914399 5.861784 4.548862 6.990418 3.259381 5.964139 8.102074 1.401516 8.102152 6.732747 0.000000 4.010655 1.748780 4.006216 2.408020 5.121761 4.588872 5.317596 6.053278 5.325483 4.469606 6.741775 3.227564 4.845497 7.604608 1.401940 6.496510 5.039065 2.396727 0.000000 9.548969 5.218713 10.615660 6.577922 4.121050 4.530686 2.192156 1.383771 4.741325 5.885442 5.501576 6.405478 3.571840 4.979384 7.281282 1.365132 2.144375 8.678610 6.862650 0.000000 2.714189 4.533532 2.717449 3.680684 7.263068 6.517483 7.831726 8.741480 7.131392 5.871372 8.326882 4.502274 7.092146 9.421714 2.440946 9.082460 7.648975 1.390451 2.784771 9.560765 0.000000 4.533126 2.711986 2.717866 3.683176 6.360426 5.976835 6.563175 7.077807 6.692243 5.808807 8.116930 4.477956 6.168253 8.992117 2.440384 7.664904 6.190407 2.783069 1.390709 7.926560 2.426851 0.000000 4.001612 4.000183 1.753354 4.154503 7.313870 6.796132 7.706528 8.354909 7.467556 6.382763 8.803488 4.977704 7.157478 9.797105 2.796016 8.869854 7.395358 2.390336 2.391409 9.208122 1.390237 1.390110 0.000000 5.250136 4.599137 8.586770 3.036425 4.347901 2.080249 3.729791 4.878204 1.092693 2.686477 2.181294 3.476356 3.301363 3.504299 4.244992 5.001870 3.707579 5.197632 4.916553 5.539478 6.459105 6.232881 6.882195 0.000000 6.773697 4.669210 9.451602 4.141070 3.881603 2.100019 2.486217 3.400037 1.086556 3.410450 2.147955 4.326735 2.678730 2.786127 5.262245 3.561450 2.414102 6.444339 5.558002 3.956797 7.622177 6.879895 7.789665 1.754738 0.000000 5.172068 5.084269 8.815229 3.330197 2.488009 2.113903 4.011037 6.155737 3.222769 1.092602 3.498494 2.137577 2.603238 3.832211 4.477860 4.954246 4.978177 5.303062 5.262689 6.138826 6.589777 6.556021 7.111766 3.614754 4.095152 0.000000 4.207465 5.023633 8.400013 2.578605 3.734554 2.081283 4.451357 6.288947 2.485182 1.089679 2.852804 2.135180 3.282032 3.865075 3.890657 5.646850 5.020037 4.582686 4.929580 6.606480 5.965568 6.239053 6.655560 2.375319 3.538068 1.771919 0.000000 7.266130 6.811822 11.034188 5.338522 5.327395 3.419701 4.577966 5.666896 2.134145 4.088979 1.095591 5.385831 4.349035 2.167592 6.628680 5.413347 4.819519 7.514765 7.322951 5.975769 8.827735 8.663586 9.320338 2.454736 2.452091 4.537076 3.638511 0.000000 6.294059 6.545053 10.490492 4.601311 4.535335 2.785373 4.596874 6.246905 2.170983 2.875567 1.095304 4.298804 3.838674 2.165387 5.956321 5.521113 5.195204 6.735191 6.837720 6.407970 8.112325 8.198869 8.741258 2.514402 3.056997 3.104979 2.317238 1.751532 0.000000 3.055543 4.347072 6.669140 2.085012 3.916240 3.415931 5.309798 7.128576 4.458171 2.153358 5.210075 1.095195 4.026595 5.979372 2.689872 6.465301 5.866793 3.119818 3.732408 7.444205 4.331981 4.796238 5.021466 4.278929 5.300309 2.444230 2.487141 6.054248 4.765847 0.000000 4.320922 2.979032 6.545095 2.088581 2.628299 2.720097 3.937197 5.667458 4.039589 2.162206 5.089741 1.092414 2.807990 5.611020 2.618413 5.025133 4.489901 3.663084 3.013435 5.938354 4.703378 4.209178 4.905197 4.115692 4.594536 2.519856 3.051117 5.997304 5.003148 1.786040 0.000000 8.630348 6.775106 11.748118 6.150101 4.275252 3.393033 3.298621 4.438314 2.800622 4.478826 2.179304 5.812770 3.470283 1.094123 7.397172 3.533622 3.936139 8.544600 7.770020 4.196702 9.808953 9.133636 10.050539 3.797563 2.587669 4.571784 4.623519 2.539044 3.080706 6.625801 6.005548 0.000000 7.836062 6.541770 11.263162 5.541365 3.269326 2.781144 3.370767 5.202259 2.850895 3.420377 2.181187 4.839950 2.844338 1.093507 6.822283 3.742366 4.431388 7.883618 7.342199 4.836716 9.188253 8.721939 9.539331 3.852528 3.196955 3.162865 3.678596 3.083005 2.522390 5.483798 5.036394 1.766488 0.000000 8.697009 7.888367 12.496556 6.645238 5.007221 4.060920 4.720858 6.152860 3.504376 4.653360 2.176502 6.150599 4.425493 1.092501 7.983731 5.033971 5.505595 8.952490 8.613532 5.878923 10.300462 10.003618 10.753668 4.335911 3.770412 4.520664 4.534478 2.500339 2.511440 6.733172 6.536968 1.768457 1.763114 0.000000 9.218379 5.683277 10.958299 6.391629 2.773561 3.965503 2.150113 3.320954 4.592600 5.028532 5.005012 5.740953 2.757787 4.129657 7.259356 1.075956 3.239502 8.587192 7.104661 2.244532 9.600203 8.282375 9.444739 5.582550 4.245517 4.886499 5.858114 5.774804 5.672506 6.617594 5.244535 3.670247 3.549297 4.931201 0.000000 6.829905 2.965848 8.101192 3.953486 3.897162 2.936050 2.156172 2.130415 2.924358 4.181930 4.325340 4.379338 2.860909 4.776017 4.587883 3.245487 1.078001 5.932062 4.299707 3.196700 6.825236 5.447688 6.599226 3.151312 2.268323 4.951287 4.672380 4.700168 5.083165 5.467943 4.228870 4.405449 4.851125 5.837708 4.217472 0.000000 10.618375 6.137196 11.482095 7.646275 5.030161 5.583751 3.247694 2.152060 5.749578 6.930119 6.401941 7.457725 4.590101 5.741226 8.313368 2.200039 3.166627 9.713710 7.824393 1.078507 10.555132 8.823749 10.137032 6.562597 4.925808 7.126378 7.653694 6.817618 7.335674 8.485380 6.949265 4.870901 5.615569 6.545257 2.768903 4.181135 0.000000 2.853821 5.614307 2.866355 4.551669 8.197873 7.412480 8.850274 9.798773 7.983511 6.652199 9.096521 5.315582 8.053938 10.242774 3.417315 10.113754 8.690416 2.150522 3.865543 10.619378 1.080775 3.407342 2.156036 7.258096 8.532740 7.326706 6.642041 9.565428 8.794452 4.980200 5.599016 10.689572 10.020419 11.073132 10.606721 7.851971 11.621368 0.000000 5.613954 2.849648 2.867201 4.555202 6.738386 6.554999 6.778737 7.025073 7.278084 6.554172 8.753439 5.279213 6.568550 9.533494 3.416604 7.758697 6.303353 3.863895 2.149941 7.880487 3.407441 1.080830 2.156011 6.898226 7.329286 7.273001 7.073500 9.295267 8.935496 5.684973 4.852080 9.569954 9.252110 10.579526 8.409651 5.628085 8.692958 4.302768 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540850 0.1116321 0.0910948 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= 1.31D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.40D-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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88475691470 -2276.88475691 1 2.269948883441e+03 -1.015933040487e+04 3.216800403769e+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 4.7628 260.32 0.0004 0.000 97 98 0.70126 -2276.70972604 2 Singlet-A 4.8191 257.28 0.0116 0.000 93 99 -0.16582 94 99 -0.35400 95 98 -0.14625 96 98 0.55864 3 Singlet-A 4.9461 250.67 0.0021 0.000 97 99 0.69613 4 Singlet-A 5.1407 241.18 0.0278 0.000 97 99 -0.10787 97 100 0.57309 97 101 -0.37077 5 Singlet-A 5.3114 233.43 0.0006 0.000 95 100 -0.15119 96 100 0.60401 96 101 0.27147 97 101 0.12738 6 Singlet-A 5.3510 231.70 0.0101 0.000 96 100 -0.12524 97 100 0.37801 97 101 0.55158 7 Singlet-A 5.3664 231.04 0.0015 0.000 95 98 0.64648 96 98 0.21101 96 99 0.14563 8 Singlet-A 5.4079 229.26 0.0409 0.000 93 98 0.13290 94 98 0.35549 95 98 -0.13860 95 99 0.10604 96 99 0.55699 9 Singlet-A 5.4124 229.08 0.0037 0.000 93 99 -0.12117 93 100 -0.35469 93 101 0.45750 94 100 0.17848 94 101 -0.21431 97 101 0.11002 10 Singlet-A 5.5394 223.82 0.0037 0.000 94 98 -0.24113 95 99 0.64920 PT45614.500S Fri Dec 10 04:19:05 2021 GINC-DEPAZ20 PAULAPLA 10-Dec-2021 0 Electronic spectrum prochloraz CONF248 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8847569 RMSD=4.341e-09 PG=C01 [X(C15H16Cl3N3O2)] 0 2.4664127715 -3.0947400481 1.0843442186 0 0.7259463003 1.7176767732 -0.7465210339 0 5.989916087 0.4563219792 -1.0047595564 0 0.4662369164 -0.9653335612 0.534328 0 -2.8619232578 -0.1908511079 -1.779789365 0 -2.3585042889 -0.454540582 0.4276194219 0 -3.1937270275 1.607527657 -0.3948771471 0 -3.0934958778 3.7493741363 0.2025429758 0 -2.7199602274 -0.2070553077 1.8346232285 0 -1.7437399316 -1.7521058786 0.1201768843 0 -3.9020081583 -1.0656481449 2.3070366568 0 -0.3574997925 -1.5951692366 -0.4740360156 0 -2.8062773246 0.2519032237 -0.6472274354 0 -5.189005942 -0.7944185323 1.5235665671 0 1.7285267536 -0.6535152983 0.1378554185 0 -4.224272817 2.2547417804 -1.0610626026 0 -2.5357034572 2.5763223974 0.3405755296 0 2.7939495519 -1.5376105907 0.3557938389 0 2.0239612595 0.5832138406 -0.4526144634 0 -4.1565456926 3.558651154 -0.6625427353 0 4.1017039255 -1.2111866831 0.0143572491 0 3.3219263134 0.9352900754 -0.8067350721 0 4.3472369678 0.0279427613 -0.5661866458 0 -1.8296456731 -0.3978019566 2.4387200001 0 -2.9762923883 0.8413243384 1.9603143861 0 -2.3680953338 -2.3132887611 -0.5791315988 0 -1.6684394044 -2.3172493202 1.0488009826 0 -4.055302387 -0.8500335037 3.3702066707 0 -3.6436067484 -2.128266518 2.2457108482 0 0.0575390509 -2.5776363298 -0.7229397621 0 -0.3863693835 -0.9741279502 -1.3722805346 0 -5.4691098314 0.2618353782 1.578101305 0 -5.0740180391 -1.0538350013 0.4675180457 0 -6.0197639361 -1.3838806628 1.9184510226 0 -4.870550085 1.72124968 -1.7358914665 0 -1.6492972545 2.3530881585 0.9120101149 0 -4.8029206709 4.3741919232 -0.9458615345 0 4.9061521562 -1.9093852864 0.1972707031 0 3.5236605502 1.8966226007 -1.2576643242 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 geom=checkguess=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/gas/CONF248/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prochloraz CONF248 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 2395.7460372394 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 -0.0496764902 0.000000 5.435131 0.000000 5.421206 5.419140 0.000000 2.972809 2.984387 5.907701 0.000000 6.710216 4.193200 8.909240 4.126937 0.000000 5.539112 3.951072 8.519243 2.872535 2.279389 0.000000 7.505771 3.936956 9.275588 4.569286 2.293958 2.371966 0.000000 8.861831 4.429069 9.737050 5.916946 4.416859 4.273613 2.225862 0.000000 5.983319 4.716055 9.184994 3.523862 3.617236 1.473621 2.913389 4.296109 0.000000 4.523016 4.346252 8.121088 2.382127 2.701430 1.468377 3.695251 5.665237 2.505896 0.000000 6.794776 6.203956 10.542037 4.715307 4.306877 2.507602 3.866247 5.316674 1.535446 3.148286 0.000000 3.556929 3.496148 6.691784 1.446386 3.154241 2.473466 4.278752 6.042150 3.583014 1.516371 4.536331 0.000000 6.480712 3.825566 8.805830 3.686067 1.217302 1.361932 1.432311 3.610666 2.525406 2.394566 3.415296 3.072163 0.000000 8.005612 6.815466 11.529314 5.743655 4.085556 3.054236 3.664821 5.175164 2.556939 3.841422 1.530932 5.289146 3.388884 0.000000 2.720275 2.722102 4.549368 1.359337 4.996364 4.102119 5.442858 6.530048 4.781985 3.641957 6.047985 2.369099 4.690478 7.056366 0.000000 8.830912 4.989193 10.371458 5.908895 2.890240 3.610745 1.387341 2.260372 4.087591 4.858312 4.740563 5.488019 2.488641 4.111982 6.732844 0.000000 7.598375 3.543644 8.887661 4.646774 3.501373 3.037286 1.382913 1.306230 3.164383 4.405800 4.358636 4.775930 2.540057 4.449874 5.353187 2.217943 0.000000 1.750062 4.011064 4.005131 2.403668 6.193817 5.265547 6.804974 7.914399 5.861784 4.548862 6.990418 3.259381 5.964139 8.102074 1.401516 8.102152 6.732747 0.000000 4.010655 1.748780 4.006216 2.408020 5.121761 4.588872 5.317596 6.053278 5.325483 4.469606 6.741775 3.227564 4.845497 7.604608 1.401940 6.496510 5.039065 2.396727 0.000000 9.548969 5.218713 10.615660 6.577922 4.121050 4.530686 2.192156 1.383771 4.741325 5.885442 5.501576 6.405478 3.571840 4.979384 7.281282 1.365132 2.144375 8.678610 6.862650 0.000000 2.714189 4.533532 2.717449 3.680684 7.263068 6.517483 7.831726 8.741480 7.131392 5.871372 8.326882 4.502274 7.092146 9.421714 2.440946 9.082460 7.648975 1.390451 2.784771 9.560765 0.000000 4.533126 2.711986 2.717866 3.683176 6.360426 5.976835 6.563175 7.077807 6.692243 5.808807 8.116930 4.477956 6.168253 8.992117 2.440384 7.664904 6.190407 2.783069 1.390709 7.926560 2.426851 0.000000 4.001612 4.000183 1.753354 4.154503 7.313870 6.796132 7.706528 8.354909 7.467556 6.382763 8.803488 4.977704 7.157478 9.797105 2.796016 8.869854 7.395358 2.390336 2.391409 9.208122 1.390237 1.390110 0.000000 5.250136 4.599137 8.586770 3.036425 4.347901 2.080249 3.729791 4.878204 1.092693 2.686477 2.181294 3.476356 3.301363 3.504299 4.244992 5.001870 3.707579 5.197632 4.916553 5.539478 6.459105 6.232881 6.882195 0.000000 6.773697 4.669210 9.451602 4.141070 3.881603 2.100019 2.486217 3.400037 1.086556 3.410450 2.147955 4.326735 2.678730 2.786127 5.262245 3.561450 2.414102 6.444339 5.558002 3.956797 7.622177 6.879895 7.789665 1.754738 0.000000 5.172068 5.084269 8.815229 3.330197 2.488009 2.113903 4.011037 6.155737 3.222769 1.092602 3.498494 2.137577 2.603238 3.832211 4.477860 4.954246 4.978177 5.303062 5.262689 6.138826 6.589777 6.556021 7.111766 3.614754 4.095152 0.000000 4.207465 5.023633 8.400013 2.578605 3.734554 2.081283 4.451357 6.288947 2.485182 1.089679 2.852804 2.135180 3.282032 3.865075 3.890657 5.646850 5.020037 4.582686 4.929580 6.606480 5.965568 6.239053 6.655560 2.375319 3.538068 1.771919 0.000000 7.266130 6.811822 11.034188 5.338522 5.327395 3.419701 4.577966 5.666896 2.134145 4.088979 1.095591 5.385831 4.349035 2.167592 6.628680 5.413347 4.819519 7.514765 7.322951 5.975769 8.827735 8.663586 9.320338 2.454736 2.452091 4.537076 3.638511 0.000000 6.294059 6.545053 10.490492 4.601311 4.535335 2.785373 4.596874 6.246905 2.170983 2.875567 1.095304 4.298804 3.838674 2.165387 5.956321 5.521113 5.195204 6.735191 6.837720 6.407970 8.112325 8.198869 8.741258 2.514402 3.056997 3.104979 2.317238 1.751532 0.000000 3.055543 4.347072 6.669140 2.085012 3.916240 3.415931 5.309798 7.128576 4.458171 2.153358 5.210075 1.095195 4.026595 5.979372 2.689872 6.465301 5.866793 3.119818 3.732408 7.444205 4.331981 4.796238 5.021466 4.278929 5.300309 2.444230 2.487141 6.054248 4.765847 0.000000 4.320922 2.979032 6.545095 2.088581 2.628299 2.720097 3.937197 5.667458 4.039589 2.162206 5.089741 1.092414 2.807990 5.611020 2.618413 5.025133 4.489901 3.663084 3.013435 5.938354 4.703378 4.209178 4.905197 4.115692 4.594536 2.519856 3.051117 5.997304 5.003148 1.786040 0.000000 8.630348 6.775106 11.748118 6.150101 4.275252 3.393033 3.298621 4.438314 2.800622 4.478826 2.179304 5.812770 3.470283 1.094123 7.397172 3.533622 3.936139 8.544600 7.770020 4.196702 9.808953 9.133636 10.050539 3.797563 2.587669 4.571784 4.623519 2.539044 3.080706 6.625801 6.005548 0.000000 7.836062 6.541770 11.263162 5.541365 3.269326 2.781144 3.370767 5.202259 2.850895 3.420377 2.181187 4.839950 2.844338 1.093507 6.822283 3.742366 4.431388 7.883618 7.342199 4.836716 9.188253 8.721939 9.539331 3.852528 3.196955 3.162865 3.678596 3.083005 2.522390 5.483798 5.036394 1.766488 0.000000 8.697009 7.888367 12.496556 6.645238 5.007221 4.060920 4.720858 6.152860 3.504376 4.653360 2.176502 6.150599 4.425493 1.092501 7.983731 5.033971 5.505595 8.952490 8.613532 5.878923 10.300462 10.003618 10.753668 4.335911 3.770412 4.520664 4.534478 2.500339 2.511440 6.733172 6.536968 1.768457 1.763114 0.000000 9.218379 5.683277 10.958299 6.391629 2.773561 3.965503 2.150113 3.320954 4.592600 5.028532 5.005012 5.740953 2.757787 4.129657 7.259356 1.075956 3.239502 8.587192 7.104661 2.244532 9.600203 8.282375 9.444739 5.582550 4.245517 4.886499 5.858114 5.774804 5.672506 6.617594 5.244535 3.670247 3.549297 4.931201 0.000000 6.829905 2.965848 8.101192 3.953486 3.897162 2.936050 2.156172 2.130415 2.924358 4.181930 4.325340 4.379338 2.860909 4.776017 4.587883 3.245487 1.078001 5.932062 4.299707 3.196700 6.825236 5.447688 6.599226 3.151312 2.268323 4.951287 4.672380 4.700168 5.083165 5.467943 4.228870 4.405449 4.851125 5.837708 4.217472 0.000000 10.618375 6.137196 11.482095 7.646275 5.030161 5.583751 3.247694 2.152060 5.749578 6.930119 6.401941 7.457725 4.590101 5.741226 8.313368 2.200039 3.166627 9.713710 7.824393 1.078507 10.555132 8.823749 10.137032 6.562597 4.925808 7.126378 7.653694 6.817618 7.335674 8.485380 6.949265 4.870901 5.615569 6.545257 2.768903 4.181135 0.000000 2.853821 5.614307 2.866355 4.551669 8.197873 7.412480 8.850274 9.798773 7.983511 6.652199 9.096521 5.315582 8.053938 10.242774 3.417315 10.113754 8.690416 2.150522 3.865543 10.619378 1.080775 3.407342 2.156036 7.258096 8.532740 7.326706 6.642041 9.565428 8.794452 4.980200 5.599016 10.689572 10.020419 11.073132 10.606721 7.851971 11.621368 0.000000 5.613954 2.849648 2.867201 4.555202 6.738386 6.554999 6.778737 7.025073 7.278084 6.554172 8.753439 5.279213 6.568550 9.533494 3.416604 7.758697 6.303353 3.863895 2.149941 7.880487 3.407441 1.080830 2.156011 6.898226 7.329286 7.273001 7.073500 9.295267 8.935496 5.684973 4.852080 9.569954 9.252110 10.579526 8.409651 5.628085 8.692958 4.302768 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540850 0.1116321 0.0910948 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= 1.47D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.94D-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= 1164 1164 1164 1164 1164 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88908520514 -2276.96311424074 -0.074029035604 -2276.96276935838 0.000344882368 -2276.96368240873 -0.000913050355 -2276.96371614217 -0.000033733439 -2276.96372244795 -0.000006305778 -2276.96372450213 -0.000002054187 -2276.96372454049 -0.000000038360 -2276.96372454928 -0.000000008786 -2276.96372454997 -0.000000000693 -2276.96372455006 -0.000000000087 -2276.96372455007 -0.000000000011 -2276.96372455 12 2.269629114206e+03 -1.015954314873e+04 3.217253949220e+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. PT39682.300S Fri Dec 10 04:46:40 2021 GINC-DEPAZ20 PAULAPLA 10-Dec-2021 0 Single Point prochloraz CONF248 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9637246 RMSD=4.979e-09 Dipole=-0.1550307,-1.4213683,0.7121722 Quadrupole=5.3950662,-4.9400729,-0.4549933,5.2735952,-4.6383194,-3.0620844 PG=C01 [X(C15H16Cl3N3O2)] 0 2.4664127715 -3.0947400481 1.0843442186 0 0.7259463003 1.7176767732 -0.7465210339 0 5.989916087 0.4563219792 -1.0047595564 0 0.4662369164 -0.9653335612 0.534328 0 -2.8619232578 -0.1908511079 -1.779789365 0 -2.3585042889 -0.454540582 0.4276194219 0 -3.1937270275 1.607527657 -0.3948771471 0 -3.0934958778 3.7493741363 0.2025429758 0 -2.7199602274 -0.2070553077 1.8346232285 0 -1.7437399316 -1.7521058786 0.1201768843 0 -3.9020081583 -1.0656481449 2.3070366568 0 -0.3574997925 -1.5951692366 -0.4740360156 0 -2.8062773246 0.2519032237 -0.6472274354 0 -5.189005942 -0.7944185323 1.5235665671 0 1.7285267536 -0.6535152983 0.1378554185 0 -4.224272817 2.2547417804 -1.0610626026 0 -2.5357034572 2.5763223974 0.3405755296 0 2.7939495519 -1.5376105907 0.3557938389 0 2.0239612595 0.5832138406 -0.4526144634 0 -4.1565456926 3.558651154 -0.6625427353 0 4.1017039255 -1.2111866831 0.0143572491 0 3.3219263134 0.9352900754 -0.8067350721 0 4.3472369678 0.0279427613 -0.5661866458 0 -1.8296456731 -0.3978019566 2.4387200001 0 -2.9762923883 0.8413243384 1.9603143861 0 -2.3680953338 -2.3132887611 -0.5791315988 0 -1.6684394044 -2.3172493202 1.0488009826 0 -4.055302387 -0.8500335037 3.3702066707 0 -3.6436067484 -2.128266518 2.2457108482 0 0.0575390509 -2.5776363298 -0.7229397621 0 -0.3863693835 -0.9741279502 -1.3722805346 0 -5.4691098314 0.2618353782 1.578101305 0 -5.0740180391 -1.0538350013 0.4675180457 0 -6.0197639361 -1.3838806628 1.9184510226 0 -4.870550085 1.72124968 -1.7358914665 0 -1.6492972545 2.3530881585 0.9120101149 0 -4.8029206709 4.3741919232 -0.9458615345 0 4.9061521562 -1.9093852864 0.1972707031 0 3.5236605502 1.8966226007 -1.2576643242