Gaussian 16 GINC-DEPAZ05 PAULAPLA Optimization etaconazole_RS CONF11 water EM64L-G16RevC.01 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615326/Gau-27109.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615326/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF11/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF11 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 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 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 0 0 2 2 2 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 -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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.733 1.7285 1.3931 1.4262 1.4003 1.4208 1.337 1.4399 1.3341 1.3065 1.3101 1.3459 1.5339 1.5291 1.5306 1.5121 1.0976 1.0932 1.0913 1.087 1.09 1.3922 1.3918 1.5207 1.0935 1.0929 1.0915 1.0898 1.0901 1.3864 1.3841 1.0808 1.3834 1.0809 1.383 1.0807 1.0777 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.8384 108.4766 121.5968 109.6378 127.9879 102.2689 101.9299 105.9387 108.46 110.6982 108.3194 112.4409 110.785 102.2806 110.2211 109.6782 114.5041 110.2753 109.628 104.8179 108.7734 110.7593 112.0539 111.8083 108.5689 111.307 107.9424 109.5071 110.5725 109.2752 108.1722 123.443 119.2509 117.1292 113.5392 109.1088 107.2859 110.5747 109.5299 106.515 111.2449 110.6556 111.896 107.5406 107.8296 107.4809 121.7389 116.2916 121.953 122.2586 119.5761 118.1645 118.9012 120.3416 120.755 118.7341 120.1237 121.1419 110.5738 123.0281 126.3832 119.149 119.8313 121.0179 115.5776 121.3084 123.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -35.2505 -151.351 86.9098 30.9848 153.1616 -86.0474 24.2404 140.4362 -96.8 -4.6663 -124.6757 116.0801 171.5684 0.9099 -95.8325 25.6842 143.2321 72.9828 -165.5006 -47.9526 -1.1866 -179.866 -171.0835 10.2372 -0.3769 179.1846 0.875 179.4996 -0.3004 -179.8532 -73.1298 166.8986 47.9415 172.3202 52.3486 -66.6085 48.5562 -71.4155 169.6274 -166.0792 18.8986 -47.8074 137.1704 73.5585 -101.4637 -15.7854 102.0123 -135.8352 -134.9929 -17.1952 104.9573 100.8174 -141.3849 -19.2324 65.5617 -58.2595 -173.2765 -179.7927 56.3861 -58.6309 -55.2593 -179.0805 65.9024 2.3863 -176.0828 177.5066 -0.9625 176.0196 -3.6345 0.6859 -178.9681 58.9565 178.4374 -61.7279 -178.024 -58.543 61.2916 -60.9388 58.5422 178.3768 -177.8265 1.6283 0.7213 -179.8239 -0.1739 -179.9798 179.4849 -0.321 179.3465 -0.1695 -0.106 -179.6219 -179.6096 -0.097 0.1942 179.7069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2064.3902272863 36 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= 568 RedAO= T EigKep= 1.84D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.82D-07 NBFU= 565 Berny optimization. local minimum Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00341 0.00457 0.00583 0.00699 0.01105 0.01384 0.01541 0.01716 0.02087 0.02261 0.02287 0.02294 0.02302 0.02306 0.02314 0.02661 0.02676 0.03164 0.03690 0.03938 0.04338 0.04460 0.04662 0.04962 0.05008 0.05128 0.05555 0.05607 0.05634 0.05688 0.06356 0.08176 0.08415 0.09067 0.09330 0.10385 0.10669 0.11290 0.12266 0.12851 0.14748 0.15761 0.15859 0.15998 0.16002 0.16004 0.16019 0.16020 0.16063 0.16884 0.19751 0.20284 0.21246 0.22034 0.22401 0.23455 0.23792 0.24440 0.24768 0.24947 0.25265 0.26430 0.26959 0.28612 0.29208 0.30402 0.31029 0.32375 0.33164 0.34062 0.34415 0.34484 0.34533 0.34646 0.34781 0.34800 0.34835 0.34941 0.35242 0.35809 0.35907 0.35917 0.36160 0.36258 0.36682 0.37969 0.38813 0.40056 0.41830 0.43623 0.45227 0.46384 0.47937 0.48368 0.49245 0.51736 0.52096 0.53698 0.57845 0.61524 0.64903 -2.52069946e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33681 3.32990 2.66535 2.74150 2.70048 2.73519 2.57709 2.74924 2.54104 2.49526 2.50691 2.57569 2.90921 2.90588 2.87594 2.86110 2.07214 2.06688 2.05984 2.05280 2.05820 2.64515 2.64238 2.89045 2.06919 2.06938 2.06802 2.06557 2.06588 2.63142 2.62698 2.04384 2.62403 2.04347 2.62363 2.04469 2.03651 2.03868 1.85984 1.89286 2.12357 1.91019 2.23660 1.79128 1.79216 1.85349 1.87579 1.93548 1.89360 1.94394 1.95717 1.76060 1.91460 1.89318 2.02707 1.92662 1.93121 1.81358 1.90408 1.89722 1.94617 1.97508 1.92315 1.94653 1.88660 1.90865 1.92770 1.88370 1.91052 2.16634 2.07101 2.04420 1.96828 1.89426 1.87412 1.93140 1.92264 1.86959 1.93628 1.93397 1.93955 1.88450 1.88399 1.88341 2.13152 2.02179 2.12964 2.13451 2.06974 2.07893 2.06979 2.10300 2.11037 2.06769 2.10495 2.11055 1.92659 2.14303 2.21351 2.07438 2.08851 2.12027 2.00436 2.12507 2.15374 -0.53334 -2.55725 1.58106 0.65932 2.80690 -1.36504 0.16811 2.17996 -1.94085 0.23786 -1.83980 2.34579 2.99970 0.01643 -1.68344 0.43891 2.51763 1.26795 -2.89288 -0.81416 -0.01976 3.13276 -2.98988 0.16264 -0.00827 3.12672 0.01361 -3.13946 -0.00303 -3.13790 -1.20137 2.98346 0.89548 3.08453 0.98618 -1.10179 0.93008 -1.16827 3.02694 -2.94615 0.25875 -0.88596 2.31894 1.23996 -1.83833 -0.53565 1.51298 -2.59039 -2.60327 -0.55465 1.62517 1.46373 -2.77083 -0.59102 1.13856 -1.00784 -3.02341 3.11973 0.97332 -1.04224 -0.94956 -3.09596 1.17166 0.01150 -3.10540 3.09069 -0.02621 3.10362 -0.03617 0.02090 -3.11889 1.02331 3.11643 -1.07286 -3.13431 -1.04120 1.05270 -1.07018 1.02294 3.11684 -3.10348 0.02929 0.01487 -3.13554 -0.00439 3.14000 3.13539 -0.00340 3.13794 0.00287 0.00521 -3.12986 3.14019 -0.00798 -0.00421 3.13081 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00016 -0.00004 0.00034 0.00030 0.00029 0.00028 0.00024 0.00023 0.00028 0.00024 0.00022 0.00004 -0.00002 0.00002 -0.00005 0.00007 0.00001 -0.00018 -0.00017 -0.00015 -0.00016 -0.00014 -0.00013 -0.00013 -0.00012 -0.00010 0.00012 0.00012 0.00010 0.00009 0.00009 0.00007 0.00007 0.00007 0.00005 -0.00003 -0.00005 0.00003 0.00001 0.00003 0.00006 -0.00003 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00006 -0.00004 -0.00008 -0.00006 0.00005 0.00003 0.00005 0.00003 -0.00002 -0.00003 0.00000 -0.00004 -0.00006 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00001 -0.00005 0.00006 -0.00004 0.00001 -0.00001 -0.00001 0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00010 0.00001 0.00003 0.00004 0.00001 0.00002 -0.00021 -0.00017 -0.00014 0.00023 0.00022 0.00021 -0.00015 0.00014 0.00022 0.00024 0.00027 -0.00013 -0.00010 -0.00007 -0.00025 -0.00001 0.00006 0.00029 0.00002 -0.00011 0.00024 -0.00001 -0.00016 -0.00004 0.00034 0.00030 0.00029 0.00028 0.00024 0.00023 0.00028 0.00024 0.00022 0.00004 -0.00002 0.00002 -0.00005 0.00007 0.00001 -0.00018 -0.00017 -0.00015 -0.00016 -0.00014 -0.00013 -0.00013 -0.00012 -0.00010 0.00012 0.00012 0.00010 0.00009 0.00009 0.00007 0.00007 0.00007 0.00005 -0.00003 -0.00005 0.00003 0.00001 0.00003 0.00006 -0.00003 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00006 -0.00004 -0.00008 -0.00006 0.00005 0.00003 0.00005 0.00003 3.33678 3.32987 2.66536 2.74146 2.70042 2.73515 2.57710 2.74925 2.54104 2.49526 2.50691 2.57569 2.90923 2.90584 2.87591 2.86111 2.07214 2.06687 2.05984 2.05279 2.05820 2.64513 2.64236 2.89045 2.06918 2.06938 2.06802 2.06557 2.06588 2.63140 2.62697 2.04384 2.62401 2.04347 2.62362 2.04469 2.03651 2.03868 1.85981 1.89284 2.12358 1.91017 2.23656 1.79130 1.79216 1.85352 1.87579 1.93543 1.89366 1.94390 1.95718 1.76059 1.91459 1.89323 2.02705 1.92662 1.93120 1.81356 1.90409 1.89721 1.94619 1.97508 1.92315 1.94654 1.88663 1.90862 1.92771 1.88367 1.91055 2.16632 2.07102 2.04421 1.96827 1.89426 1.87411 1.93141 1.92263 1.86961 1.93626 1.93397 1.93956 1.88450 1.88399 1.88342 2.13151 2.02180 2.12964 2.13450 2.06975 2.07893 2.06978 2.10300 2.11037 2.06768 2.10495 2.11055 1.92659 2.14302 2.21351 2.07437 2.08851 2.12028 2.00435 2.12508 2.15374 -0.53325 -2.55724 1.58109 0.65937 2.80692 -1.36502 0.16790 2.17979 -1.94099 0.23809 -1.83959 2.34601 2.99954 0.01657 -1.68322 0.43915 2.51790 1.26783 -2.89298 -0.81423 -0.02001 3.13274 -2.98983 0.16293 -0.00825 3.12662 0.01385 -3.13947 -0.00319 -3.13794 -1.20103 2.98376 0.89577 3.08481 0.98642 -1.10157 0.93036 -1.16803 3.02716 -2.94611 0.25872 -0.88594 2.31889 1.24004 -1.83831 -0.53583 1.51281 -2.59055 -2.60343 -0.55479 1.62504 1.46360 -2.77095 -0.59112 1.13868 -1.00773 -3.02331 3.11982 0.97341 -1.04217 -0.94948 -3.09589 1.17171 0.01147 -3.10545 3.09072 -0.02621 3.10365 -0.03611 0.02088 -3.11888 1.02329 3.11639 -1.07288 -3.13433 -1.04123 1.05268 -1.07018 1.02293 3.11684 -3.10348 0.02931 0.01490 -3.13550 -0.00438 3.14001 3.13537 -0.00343 3.13788 0.00283 0.00513 -3.12992 3.14024 -0.00795 -0.00416 3.13084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001392 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.260336e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7658 1.7621 1.4104 1.4507 1.429 1.4474 1.3637 1.4548 1.3447 1.3204 1.3266 1.363 1.5395 1.5377 1.5219 1.514 1.0965 1.0937 1.09 1.0863 1.0892 1.3998 1.3983 1.5296 1.095 1.0951 1.0944 1.0931 1.0932 1.3925 1.3901 1.0816 1.3886 1.0814 1.3884 1.082 1.0777 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.561 108.4527 121.6716 109.4458 128.1475 102.633 102.6831 106.1969 107.475 110.8949 108.4952 111.3798 112.1376 100.875 109.6983 108.4712 116.1426 110.3872 110.6501 103.9106 109.0957 108.7025 111.5076 113.1638 110.1885 111.5279 108.0945 109.3576 110.4493 107.9283 109.465 124.122 118.6603 117.1239 112.7744 108.5331 107.3791 110.661 110.159 107.1199 110.9405 110.8081 111.1278 107.974 107.9447 107.9117 122.1269 115.8398 122.0194 122.2984 118.5876 119.1139 118.59 120.4928 120.9153 118.4697 120.6048 120.9253 110.3854 122.7864 126.8248 118.8533 119.6629 121.4828 114.8414 121.7574 123.4 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -30.5584 -146.5197 90.588 37.7764 160.8238 -78.211 9.6317 124.9023 -111.2026 13.6282 -105.413 134.4041 171.8699 0.9416 -96.454 25.1477 144.2497 72.6484 -165.7499 -46.6478 -1.1322 179.4938 -171.3076 9.3183 -0.4739 179.148 0.7797 -179.8777 -0.1736 -179.7886 -68.8337 170.9397 51.3074 176.7307 56.5041 -63.1282 53.2898 -66.9369 173.4309 -168.8019 14.8251 -50.7615 132.8655 71.0446 -105.3284 -30.6906 86.6871 -148.4186 -149.1566 -31.7789 93.1153 83.8653 -158.757 -33.8627 65.2348 -57.7452 -173.2284 178.7474 55.7674 -59.7158 -54.4055 -177.3856 67.1312 0.659 -177.9261 177.0832 -1.5019 177.8243 -2.0723 1.1976 -178.699 58.6316 178.5581 -61.4701 -179.5829 -59.6564 60.3154 -61.3166 58.6099 178.5817 -177.8165 1.6782 0.8522 -179.6531 -0.2515 179.9089 179.6446 -0.195 179.791 0.1647 0.2985 -179.3277 179.9196 -0.4571 -0.2413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0453263211 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.328546 0.000000 4.506387 6.652521 0.000000 2.951549 6.767603 2.229980 0.000000 4.215229 6.312339 2.959423 3.652087 0.000000 4.092238 5.649677 4.048646 4.447435 1.337029 0.000000 6.045510 6.464203 4.234194 5.584257 2.173611 2.244188 0.000000 3.153261 6.046482 1.393076 1.400283 2.455919 3.308816 4.231355 0.000000 4.894515 7.013762 1.426154 2.339579 4.338982 5.347551 5.597035 2.263976 0.000000 4.119164 7.307554 2.303290 1.420796 4.672619 5.590315 6.362409 2.289209 1.530573 0.000000 3.457543 6.692709 2.376318 2.379919 1.439931 2.424551 3.567787 1.533937 3.566374 3.521851 0.000000 2.734934 4.520489 2.405085 2.435874 2.839605 3.128861 4.210328 1.529061 3.034037 3.192146 2.521039 0.000000 6.341264 8.347748 2.410619 3.578823 5.290609 6.445186 6.309978 3.563813 1.512093 2.559080 4.589725 4.479208 0.000000 7.311095 8.462682 3.002535 4.761979 5.601968 6.724202 6.088660 4.358438 2.536836 3.918205 5.271869 5.041808 1.520676 0.000000 1.732982 3.974886 3.709917 3.003121 3.600453 3.452894 5.035247 2.573452 4.179850 3.938793 3.245378 1.392213 5.679273 6.362398 0.000000 3.998620 3.977239 2.734354 3.603137 3.260510 3.465836 3.880915 2.520890 3.335728 4.012086 3.435856 1.391795 4.600076 4.747548 2.375396 0.000000 2.655916 2.689048 4.825528 4.348422 4.524285 4.058152 5.527293 3.849585 5.237418 5.140297 4.476880 2.429707 6.721851 7.238647 1.386432 2.761379 0.000000 4.497042 2.697864 4.112533 4.788789 4.251717 4.065654 4.481251 3.813965 4.584225 5.199099 4.616537 2.430879 5.826905 5.850185 2.766276 1.384092 2.407942 0.000000 5.433705 6.742320 3.119869 4.493957 1.334064 2.183178 1.310135 3.195589 4.529632 5.235541 2.493554 3.570967 5.203855 5.160542 4.570286 3.517483 5.358386 4.477656 0.000000 3.950809 1.728491 4.969872 5.072930 4.783860 4.320029 5.269396 4.318460 5.389131 5.659929 5.028754 2.792031 6.770048 7.004165 2.385372 2.380904 1.383419 1.382955 5.303765 0.000000 5.279164 5.757189 4.616010 5.478485 2.058362 1.306457 1.345853 4.197553 5.954186 6.469344 3.441537 3.907132 6.915447 6.911078 4.378889 3.785733 4.738559 4.184475 2.063190 4.637457 0.000000 4.997692 6.325722 2.071953 2.941102 4.771597 5.601957 5.814262 2.737332 1.097640 2.170674 4.185555 2.934571 2.146227 2.749640 4.016531 2.920732 4.843117 3.971830 4.922174 4.810263 6.116298 0.000000 4.840800 8.389249 2.931438 2.052646 5.235885 6.260670 6.979352 3.051477 2.189551 1.093162 3.983938 4.181044 2.617588 4.117762 4.903744 5.026155 6.157915 6.258287 5.763294 6.731259 7.162357 3.017577 0.000000 4.126243 7.105522 3.163622 2.075716 5.465550 6.231785 7.124794 3.010861 2.185063 1.091258 4.354460 3.486725 3.195124 4.496865 3.975385 4.265394 5.018959 5.257602 6.085057 5.566436 7.129285 2.341402 1.773585 0.000000 2.830891 6.732671 3.310133 2.588619 2.054128 2.524067 4.206129 2.169440 4.326666 3.944567 1.087038 2.862923 5.445401 6.259498 3.107358 3.992705 4.329644 5.009593 3.319525 5.132260 3.756963 4.900695 4.373543 4.641012 0.000000 4.316163 7.744619 2.536691 2.680815 2.076002 3.240284 3.979306 2.155229 3.660815 3.610290 1.090026 3.454256 4.371149 5.093135 4.264326 4.288373 5.536130 5.552565 2.757696 6.066158 4.109067 4.493173 3.783537 4.589847 1.763203 0.000000 6.526226 9.063124 2.643365 3.619236 5.233219 6.484587 6.372689 3.708593 2.136496 2.772787 4.433412 4.903433 1.093461 2.162596 6.080136 5.207658 7.245697 6.520860 5.166652 7.420030 7.008930 3.047057 2.465899 3.609091 5.266923 3.966242 0.000000 6.773518 8.800445 3.328916 4.045361 6.261794 7.372461 7.352327 4.309579 2.112579 2.761279 5.454903 5.123079 1.092915 2.148978 6.199000 5.280386 7.198440 6.415167 6.257472 7.278960 7.899955 2.478170 2.675433 3.085626 6.214254 5.260382 1.752013 0.000000 7.423638 7.954161 3.406530 5.120102 5.994990 6.982398 6.343543 4.668925 2.802300 4.236077 5.754683 5.035595 2.169472 1.091467 6.306085 4.525083 7.009978 5.441404 5.560726 6.623379 7.107177 2.566051 4.627320 4.597554 6.713310 5.760113 3.075146 2.506649 0.000000 8.310950 9.522371 3.982904 5.644916 6.504560 7.675954 6.911682 5.341165 3.476040 4.714713 6.161090 6.112536 2.160848 1.089790 7.428735 5.831866 8.324379 6.916868 5.983866 8.086023 7.823697 3.745313 4.713568 5.281960 7.152047 5.847050 2.497903 2.481837 1.759521 0.000000 7.214846 8.247752 2.744901 4.807398 4.909067 6.036372 5.162088 4.130663 2.832457 4.262402 4.803493 4.820504 2.176462 1.090050 6.201003 4.441490 7.068458 5.566221 4.285097 6.783342 6.093896 3.129310 4.528999 4.984770 5.856736 4.613603 2.533585 3.069599 1.762976 1.757706 0.000000 4.873483 4.818098 2.355073 3.870711 3.313030 3.797694 3.620283 2.702248 3.005950 4.049114 3.583187 2.142471 4.009290 3.888175 3.361829 1.080807 3.842000 2.120385 3.185003 3.352342 3.905850 2.635571 4.969366 4.449621 4.372113 4.228959 4.640446 4.781165 3.673132 4.948436 3.482598 0.000000 2.770724 2.838109 5.796696 5.034631 5.331173 4.723951 6.381428 4.717418 6.160642 5.881878 5.231278 3.405019 7.663341 8.260472 2.145804 3.842227 1.080870 3.388992 6.262043 2.147422 5.453459 5.784104 6.855387 5.663318 4.892417 6.287756 8.158338 8.083052 8.032813 9.341084 8.120311 4.922847 0.000000 5.577530 2.859969 4.712318 5.697584 4.912422 4.733963 4.697158 4.661337 5.145459 5.968293 5.439273 3.403586 6.217651 5.984119 3.846870 2.141235 3.391434 1.080667 4.874004 2.150862 4.574911 4.442609 7.010160 6.032131 5.933349 6.309077 6.979204 6.802434 5.449176 6.998553 5.664074 2.436665 4.288100 0.000000 6.021626 7.479414 2.848911 4.538864 2.123344 3.209163 2.133806 3.343543 4.184967 5.042841 2.823058 4.014148 4.565836 4.408312 5.184411 3.924218 6.073992 5.022629 1.077745 5.989778 3.119951 4.691664 5.438883 5.974224 3.805752 2.733918 4.438613 5.652669 4.940230 5.125141 3.469462 3.343271 7.029331 5.347312 0.000000 5.803547 5.607682 5.613672 6.390702 3.096755 2.081850 2.135434 5.136698 6.908401 7.409625 4.426472 4.634358 7.912211 7.856268 4.891638 4.409972 4.979153 4.495828 3.104891 4.779000 1.078425 6.976039 8.149648 7.997676 4.602127 5.139511 8.054959 8.878065 7.972445 8.778105 7.036426 4.627733 5.567119 4.779646 4.132741 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3250243 0.2051889 0.1880459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.383826 0.000000 4.590693 6.696783 0.000000 3.051734 6.800820 2.270664 0.000000 4.277764 6.539307 2.925936 3.703297 0.000000 4.185099 5.915595 4.038007 4.547872 1.363738 0.000000 6.163034 6.847989 4.194775 5.651572 2.193332 2.261303 0.000000 3.209132 6.097260 1.410443 1.429030 2.475943 3.355019 4.274953 0.000000 5.038982 7.106887 1.450739 2.338848 4.338864 5.396056 5.604588 2.293570 0.000000 4.399099 7.570250 2.292131 1.447399 4.635210 5.658146 6.340403 2.333765 1.521882 0.000000 3.466167 6.808892 2.379798 2.409961 1.454836 2.461655 3.603784 1.539485 3.566952 3.457397 0.000000 2.775976 4.561457 2.429202 2.451301 2.931409 3.236919 4.358587 1.537724 3.109132 3.368813 2.553187 0.000000 6.523175 8.339889 2.424381 3.679148 5.244750 6.427933 6.181529 3.617192 1.514026 2.576599 4.623208 4.518151 0.000000 7.366732 8.246866 2.995886 4.807996 5.535457 6.630040 5.923911 4.354836 2.534707 3.926574 5.300346 4.959391 1.529561 0.000000 1.765763 4.011440 3.749780 3.041445 3.704088 3.590248 5.208359 2.595913 4.280181 4.185269 3.275737 1.399756 5.760533 6.298672 0.000000 4.044801 4.015555 2.732690 3.598160 3.395540 3.606429 4.106299 2.526327 3.379005 4.151946 3.498523 1.398289 4.551639 4.554306 2.387305 0.000000 2.683341 2.719316 4.861556 4.376817 4.674620 4.251273 5.779588 3.875869 5.334186 5.401318 4.534264 2.442384 6.773094 7.117242 1.392490 2.776481 0.000000 4.543300 2.730211 4.115958 4.786761 4.426536 4.260598 4.789509 3.828381 4.632874 5.376569 4.697526 2.442331 5.765257 5.608599 2.780269 1.390140 2.422663 0.000000 5.521793 7.041140 3.071646 4.532623 1.344659 2.211077 1.326600 3.223391 4.508116 5.150767 2.518208 3.695761 5.083405 5.050024 4.706540 3.711060 5.554629 4.723417 0.000000 3.984265 1.762108 4.984983 5.078488 4.960492 4.535370 5.579221 4.335277 5.457797 5.885068 5.102206 2.799381 6.753674 6.801309 2.391182 2.387488 1.388575 1.388363 5.542918 0.000000 5.406534 6.131380 4.601992 5.583812 2.095468 1.320434 1.362999 4.257922 6.004406 6.531673 3.491525 4.055055 6.852582 6.769093 4.560754 3.989151 4.999252 4.470676 2.100387 4.944568 0.000000 5.011804 6.363964 2.077263 2.791498 4.784744 5.650892 5.908968 2.678738 1.096528 2.163604 4.141870 2.924663 2.160001 2.751628 4.009825 2.934553 4.846972 3.992594 4.974908 4.818427 6.212194 0.000000 5.069937 8.593338 2.778960 2.080154 4.928146 6.073540 6.652393 2.957526 2.175529 1.093743 3.695261 4.241498 2.690585 4.167118 5.066996 5.051944 6.352488 6.340960 5.376356 6.880969 6.942565 3.058436 0.000000 4.571682 7.642174 3.227132 2.072412 5.570980 6.483954 7.285653 3.149788 2.193022 1.090020 4.375382 3.853973 3.138819 4.471283 4.443200 4.615230 5.535389 5.678987 6.146181 6.055714 7.396263 2.406516 1.790893 0.000000 2.796251 6.806449 3.322354 2.641606 2.068397 2.556350 4.239588 2.172234 4.344950 3.937384 1.086293 2.858551 5.517779 6.297111 3.097927 4.016279 4.346074 5.049004 3.343677 5.163830 3.801731 4.836914 4.182275 4.709376 0.000000 4.298220 7.854377 2.534346 2.657232 2.086442 3.278609 4.009386 2.142092 3.606526 3.398280 1.089155 3.472539 4.389923 5.180292 4.276006 4.347083 5.577321 5.630187 2.772337 6.130078 4.157556 4.414190 3.306449 4.409597 1.776177 0.000000 6.772881 9.076753 2.637671 3.813108 5.137129 6.426682 6.125642 3.791129 2.131926 2.786152 4.475108 4.963705 1.094968 2.172646 6.201908 5.158883 7.333970 6.462584 4.936933 7.424184 6.866089 3.052197 2.481903 3.526717 5.381269 3.993661 0.000000 6.996164 8.844796 3.349933 4.130873 6.230200 7.387812 7.254662 4.368801 2.117049 2.797698 5.480379 5.195974 1.095070 2.166384 6.323756 5.272850 7.300884 6.400179 6.153225 7.313595 7.876290 2.504942 2.867261 3.001577 6.284194 5.239972 1.761839 0.000000 7.393316 7.673278 3.395159 5.076709 5.951921 6.903620 6.279600 4.618766 2.791393 4.234400 5.754031 4.903040 2.175693 1.094350 6.171416 4.301235 6.815138 5.157025 5.533299 6.359292 7.022286 2.557984 4.698258 4.587433 6.695391 5.815028 3.083982 2.524663 0.000000 8.407421 9.276600 3.979891 5.738019 6.420018 7.558730 6.670586 5.359665 3.480563 4.740424 6.206085 6.042167 2.173055 1.093053 7.384112 5.629252 8.209460 6.650856 5.819838 7.869106 7.627150 3.755985 4.804388 5.242689 7.221592 5.959006 2.518996 2.504940 1.769354 0.000000 7.201627 7.958015 2.708180 4.837540 4.806711 5.876097 4.937466 4.092721 2.815564 4.239930 4.819161 4.674862 2.177184 1.093218 6.066164 4.178542 6.870625 5.251820 4.144574 6.505209 5.876390 3.111370 4.482797 4.960966 5.870419 4.732324 2.527975 3.080115 1.769159 1.767739 0.000000 4.910539 4.866615 2.314933 3.838775 3.412565 3.892586 3.811086 2.683569 2.999794 4.100931 3.627757 2.138286 3.891326 3.647129 3.367863 1.081552 3.858001 2.136657 3.353602 3.366876 4.059366 2.652639 4.896447 4.680697 4.383613 4.278714 4.499796 4.702775 3.439893 4.690189 3.172377 0.000000 2.789628 2.861497 5.838509 5.072692 5.476344 4.915286 6.630124 4.747434 6.266143 6.163864 5.284464 3.418903 7.736406 8.154125 2.153258 3.857818 1.081359 3.403509 6.451695 2.154154 5.713014 5.786130 7.091652 6.201854 4.907378 6.323028 8.278562 8.211388 7.844048 9.246012 7.934813 4.939322 0.000000 5.624924 2.880319 4.712996 5.692192 5.098167 4.930515 5.039609 4.678949 5.182683 6.125381 5.532325 3.419333 6.117694 5.693734 3.862240 2.152851 3.404214 1.082002 5.145021 2.154604 4.874975 4.480626 7.073379 6.428032 5.984078 6.406135 6.870254 6.747188 5.128249 6.662188 5.304474 2.467268 4.299500 0.000000 6.090239 7.745071 2.793886 4.542285 2.130470 3.237219 2.152911 3.357722 4.123882 4.873420 2.841694 4.119310 4.407337 4.329656 5.294555 4.099214 6.237781 5.241875 1.077676 6.195504 3.157147 4.729698 4.959257 5.914340 3.825208 2.743446 4.138679 5.495389 4.966995 4.984757 3.407232 3.511642 7.186140 5.599906 0.000000 5.951359 6.047154 5.601117 6.509703 3.135944 2.099265 2.154185 5.201946 6.970959 7.508119 4.479087 4.787185 7.846623 7.685674 5.093081 4.613884 5.277405 4.804127 3.141911 5.129918 1.078822 7.086639 7.968495 8.325632 4.652271 5.190545 7.908306 8.860551 7.860410 8.543407 6.778606 4.776640 5.874748 5.104533 4.170080 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3105854 0.1999064 0.1847882 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.8365156577 36 36 36 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 -0.0444434723 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.0306510843 36 36 36 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 -0.0446151601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2041.8855261662 36 36 36 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 -0.0448505257 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2041.0661862911 36 36 36 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 -0.0447659094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2041.6570278960 36 36 36 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 -0.0447714852 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2042.1410450911 36 36 36 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 -0.0448001859 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2042.6118480958 36 36 36 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 -0.0448334570 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2043.1604117082 36 36 36 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 -0.0448889590 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2042.2996443748 36 36 36 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 -0.0448446776 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.1433527908 36 36 36 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 -0.0447470168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.2985797395 36 36 36 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 -0.0445627555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.0426481147 36 36 36 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 -0.0446580267 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2040.0913204574 36 36 36 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 -0.0447020959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2040.1543476601 36 36 36 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 -0.0446910786 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.9934995838 36 36 36 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 -0.0446650727 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.4753554316 36 36 36 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 -0.0446196335 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.9775988902 36 36 36 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 -0.0445845841 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.7074211861 36 36 36 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 -0.0445665800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.7138415295 36 36 36 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 -0.0445684234 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.9186936451 36 36 36 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 -0.0445836170 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 1.99D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.60D-07 NBFU= 565 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44500861729 -1777.64414755910 -0.199138941811 -1777.90706562578 -0.262918066684 -1777.92031851666 -0.013252890884 -1777.93171387452 -0.011395357857 -1777.93215801741 -0.000444142888 -1777.93220110566 -0.000043088254 -1777.93220419086 -0.000003085200 -1777.93220443074 -0.000000239876 -1777.93220445480 -0.000000024059 -1777.93220445686 -0.000000002057 -1777.93220445701 -0.000000000159 -1777.93220445711 -0.000000000097 -1777.93220445705 0.000000000058 -1777.93220446 14 1.772921968119e+03 -8.314654719163e+03 2.699449946718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. -2.23654223e+00 -1.46981119e+00 -6.12815965e-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 17 17 8 8 7 7 7 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 0.000421913 -0.002688638 0.014749345 0.013504336 -0.003339507 -0.005572904 -0.004767919 0.012706222 -0.007581921 -0.000659997 -0.003033623 0.015457613 -0.011565616 -0.002569764 0.003050638 0.013488952 -0.005052129 0.011548367 0.002651141 0.009638003 -0.011553604 0.010719160 0.006276207 0.001441468 -0.005817685 -0.009871683 -0.004659703 -0.009673170 -0.009754643 -0.003856492 -0.005174584 -0.000847142 0.007709685 -0.000006206 -0.000836630 -0.001768346 -0.002502107 -0.000877684 -0.000058662 -0.000253355 0.001203765 -0.002955048 0.000924353 0.000305665 -0.005085748 -0.002610244 0.001649892 -0.004410559 0.003967131 -0.002378785 0.002436574 -0.000657562 0.001416709 -0.004872869 -0.016284133 0.000250948 -0.004249712 -0.006536352 0.001560902 0.003030831 0.017344443 0.007305045 -0.003507694 0.001140990 0.001584195 0.000594386 0.000280949 0.001286768 0.000436911 0.001715860 -0.000568160 0.000292120 0.000477012 -0.001400059 -0.000495463 -0.000751826 -0.001477095 -0.001697344 0.000461337 0.001080642 0.001546231 -0.000313797 -0.001904797 0.000227801 0.001544064 -0.001238459 -0.000994484 -0.002321355 0.000253138 -0.000843905 0.001370708 0.001928527 0.000921608 -0.001643798 0.000430856 0.001036390 0.000486442 -0.000192908 0.000338151 0.000887939 0.000001611 -0.000953602 -0.000451074 -0.001134476 0.000448678 0.000604051 0.000287086 -0.000148737 0.017344443 0.005399712 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93710303103 -1777.93711282197 -0.000009790938 -1777.93711286631 -0.000000044340 -1777.93711292278 -0.000000056470 -1777.93711293078 -0.000000008006 -1777.93711293085 -0.000000000070 -1777.93711293120 -0.000000000347 -1777.93711293125 -0.000000000051 -1777.93711293140 -0.000000000153 -1777.93711293 9 1.772223364826e+03 -8.263269539756e+03 2.674228393612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT159910.600S Fri Aug 27 21:22:39 2021 -2.32341643e+00 -1.73684135e+00 -4.44774295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9371129 5.52E-9 8.328E-6 10.6922018,-9.0003951,-1.6918068,2.9673595,0.7291268,5.364068 C01 [X(C14H15Cl2N3O2)] -2.5764077 -1.2807086 -0.5784591 -0.000003103 0.000002867 -0.000003410 -0.000003030 0.000007633 0.000010160 -0.000005007 -0.000005773 -0.000013677 0.000004243 0.000011415 -0.000019687 -0.000015094 0.000021955 0.000029138 -0.000000459 -0.000004572 -0.000002894 -0.000007686 0.000014732 0.000013036 -0.000013180 -0.000026025 0.000026014 0.000023015 0.000005908 0.000004661 0.000005291 0.000003637 -0.000000927 -0.000000405 0.000000623 -0.000000197 0.000003434 0.000001410 -0.000006052 -0.000007932 -0.000003177 -0.000002142 0.000003716 -0.000001676 -0.000004714 0.000001090 0.000004618 0.000000115 0.000004625 -0.000004028 0.000009028 -0.000005805 0.000006965 0.000000277 -0.000000822 0.000002259 0.000007256 0.000001000 -0.000024586 -0.000025484 0.000000679 0.000002951 0.000006213 0.000005394 -0.000000762 -0.000009378 -0.000000396 -0.000002483 -0.000000502 0.000002569 -0.000002547 -0.000001888 0.000001552 -0.000002122 -0.000002342 -0.000003213 -0.000001133 -0.000004452 -0.000003922 -0.000001101 -0.000004849 0.000002825 -0.000003720 -0.000005451 0.000005738 -0.000002241 -0.000003597 0.000003451 -0.000002909 -0.000000753 0.000004948 -0.000004890 -0.000003912 0.000001015 -0.000004147 -0.000003188 0.000001138 0.000002156 -0.000000144 -0.000000793 0.000002147 0.000005448 0.000002751 0.000001216 0.000003074 -0.000002365 0.000001255 0.000001773 -0.000005265 0.000004148 0.000003445 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ05 PAULAPLA Optimization etaconazole_RS CONF11 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 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 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 0 0 2 2 2 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 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 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/etaconazole_RS/water/CONF11/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7658 1.7621 1.4104 1.4507 1.429 1.4474 1.3637 1.4548 1.3447 1.3204 1.3266 1.363 1.5395 1.5377 1.5219 1.514 1.0965 1.0937 1.09 1.0863 1.0892 1.3998 1.3983 1.5296 1.095 1.0951 1.0944 1.0931 1.0932 1.3925 1.3901 1.0816 1.3886 1.0814 1.3884 1.082 1.0777 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.561 108.4527 121.6716 109.4458 128.1475 102.633 102.6831 106.1969 107.475 110.8949 108.4952 111.3798 112.1376 100.875 109.6983 108.4712 116.1426 110.3872 110.6501 103.9106 109.0957 108.7025 111.5076 113.1638 110.1885 111.5279 108.0945 109.3576 110.4493 107.9283 109.465 124.122 118.6603 117.1239 112.7744 108.5331 107.3791 110.661 110.159 107.1199 110.9405 110.8081 111.1278 107.974 107.9447 107.9117 122.1269 115.8398 122.0194 122.2984 118.5876 119.1139 118.59 120.4928 120.9153 118.4697 120.6048 120.9253 110.3854 122.7864 126.8248 118.8533 119.6629 121.4828 114.8414 121.7574 123.4 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -30.5584 -146.5197 90.588 37.7764 160.8238 -78.211 9.6317 124.9023 -111.2026 13.6282 -105.413 134.4041 171.8699 0.9416 -96.454 25.1477 144.2497 72.6484 -165.7499 -46.6478 -1.1322 179.4938 -171.3076 9.3183 -0.4739 179.148 0.7797 -179.8777 -0.1736 -179.7886 -68.8337 170.9397 51.3074 176.7307 56.5041 -63.1282 53.2898 -66.9369 173.4309 -168.8019 14.8251 -50.7615 132.8655 71.0446 -105.3284 -30.6906 86.6871 -148.4186 -149.1566 -31.7789 93.1153 83.8653 -158.757 -33.8627 65.2348 -57.7452 -173.2284 178.7474 55.7674 -59.7158 -54.4055 -177.3856 67.1312 0.659 -177.9261 177.0832 -1.5019 177.8243 -2.0723 1.1976 -178.699 58.6316 178.5581 -61.4701 -179.5829 -59.6564 60.3154 -61.3166 58.6099 178.5817 -177.8165 1.6782 0.8522 -179.6531 -0.2515 179.9089 179.6446 -0.195 179.791 0.1647 0.2985 -179.3277 179.9196 -0.4571 -0.2413 179.3819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00235 0.00282 0.00351 0.00435 0.00729 0.00825 0.01032 0.01227 0.01709 0.01767 0.02069 0.02390 0.02417 0.02492 0.02681 0.02977 0.03400 0.03635 0.03709 0.03735 0.03772 0.04232 0.04412 0.04503 0.04515 0.04754 0.04960 0.05282 0.05748 0.05969 0.06957 0.07247 0.07266 0.08012 0.08527 0.09150 0.09888 0.10505 0.10755 0.11085 0.11234 0.11769 0.11944 0.12041 0.12067 0.12263 0.13064 0.13882 0.14160 0.15203 0.15380 0.15762 0.17663 0.18141 0.19268 0.20002 0.20438 0.21054 0.21616 0.22289 0.22556 0.23397 0.24169 0.24729 0.25209 0.25253 0.26032 0.27922 0.28560 0.28757 0.30094 0.30533 0.31939 0.32708 0.33037 0.33103 0.33208 0.33334 0.33809 0.33920 0.34256 0.34607 0.34665 0.35362 0.36139 0.36333 0.36424 0.36582 0.37143 0.37514 0.37900 0.38304 0.39927 0.41986 0.42696 0.45219 0.46382 0.48930 0.50285 0.52355 0.55027 Angle between quadratic step and forces= 66.54 degrees. 1 2 0.00020424 0.00000003 0.00000002 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33681 3.32990 2.66535 2.74150 2.70048 2.73519 2.57709 2.74924 2.54104 2.49526 2.50691 2.57569 2.90921 2.90588 2.87594 2.86110 2.07214 2.06688 2.05984 2.05280 2.05820 2.64515 2.64238 2.89045 2.06919 2.06938 2.06802 2.06557 2.06588 2.63142 2.62698 2.04384 2.62403 2.04347 2.62363 2.04469 2.03651 2.03868 1.85984 1.89286 2.12357 1.91019 2.23660 1.79128 1.79216 1.85349 1.87579 1.93548 1.89360 1.94394 1.95717 1.76060 1.91460 1.89318 2.02707 1.92662 1.93121 1.81358 1.90408 1.89722 1.94617 1.97508 1.92315 1.94653 1.88660 1.90865 1.92770 1.88370 1.91052 2.16634 2.07101 2.04420 1.96828 1.89426 1.87412 1.93140 1.92264 1.86959 1.93628 1.93397 1.93955 1.88450 1.88399 1.88341 2.13152 2.02179 2.12964 2.13451 2.06974 2.07893 2.06979 2.10300 2.11037 2.06769 2.10495 2.11055 1.92659 2.14303 2.21351 2.07438 2.08851 2.12027 2.00436 2.12507 2.15374 -0.53334 -2.55725 1.58106 0.65932 2.80690 -1.36504 0.16811 2.17996 -1.94085 0.23786 -1.83980 2.34579 2.99970 0.01643 -1.68344 0.43891 2.51763 1.26795 -2.89288 -0.81416 -0.01976 3.13276 -2.98988 0.16264 -0.00827 3.12672 0.01361 -3.13946 -0.00303 -3.13790 -1.20137 2.98346 0.89548 3.08453 0.98618 -1.10179 0.93008 -1.16827 3.02694 -2.94615 0.25875 -0.88596 2.31894 1.23996 -1.83833 -0.53565 1.51298 -2.59039 -2.60327 -0.55465 1.62517 1.46373 -2.77083 -0.59102 1.13856 -1.00784 -3.02341 3.11973 0.97332 -1.04224 -0.94956 -3.09596 1.17166 0.01150 -3.10540 3.09069 -0.02621 3.10362 -0.03617 0.02090 -3.11889 1.02331 3.11643 -1.07286 -3.13431 -1.04120 1.05270 -1.07018 1.02294 3.11684 -3.10348 0.02929 0.01487 -3.13554 -0.00439 3.14000 3.13539 -0.00340 3.13794 0.00287 0.00521 -3.12986 3.14019 -0.00798 -0.00421 3.13081 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00002 -0.00003 -0.00005 -0.00003 -0.00008 -0.00006 0.00004 0.00002 0.00005 0.00003 -0.00002 -0.00003 0.00005 -0.00007 -0.00012 -0.00003 0.00003 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00005 0.00001 0.00001 0.00003 -0.00001 -0.00006 0.00004 -0.00000 0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00007 0.00002 0.00006 -0.00002 -0.00004 -0.00003 -0.00011 -0.00009 -0.00005 0.00010 0.00009 0.00009 -0.00035 0.00015 0.00035 0.00033 0.00037 -0.00026 -0.00027 -0.00023 -0.00024 0.00002 0.00031 0.00056 -0.00002 -0.00011 0.00021 -0.00007 -0.00011 -0.00002 0.00019 0.00018 0.00017 0.00014 0.00014 0.00012 0.00012 0.00011 0.00009 0.00006 -0.00000 0.00006 -0.00000 0.00011 0.00005 -0.00006 -0.00008 -0.00006 -0.00006 -0.00008 -0.00005 -0.00001 -0.00002 -0.00000 0.00014 0.00015 0.00012 0.00014 0.00015 0.00013 0.00009 0.00010 0.00008 -0.00004 -0.00006 0.00002 -0.00000 0.00004 0.00007 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00005 0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00008 -0.00006 0.00004 0.00002 0.00005 0.00003 3.33679 3.32987 2.66540 2.74143 2.70036 2.73516 2.57712 2.74924 2.54106 2.49526 2.50690 2.57570 2.90922 2.90586 2.87592 2.86112 2.07214 2.06687 2.05984 2.05279 2.05820 2.64513 2.64236 2.89045 2.06918 2.06937 2.06802 2.06557 2.06588 2.63140 2.62697 2.04384 2.62401 2.04347 2.62362 2.04469 2.03651 2.03868 1.85981 1.89287 2.12356 1.91017 2.23654 1.79129 1.79217 1.85352 1.87579 1.93542 1.89363 1.94394 1.95718 1.76061 1.91460 1.89322 2.02705 1.92661 1.93119 1.81356 1.90407 1.89722 1.94619 1.97508 1.92316 1.94656 1.88661 1.90863 1.92768 1.88368 1.91056 2.16631 2.07103 2.04421 1.96826 1.89425 1.87411 1.93141 1.92264 1.86962 1.93626 1.93398 1.93955 1.88450 1.88399 1.88342 2.13151 2.02179 2.12964 2.13450 2.06975 2.07893 2.06978 2.10299 2.11038 2.06768 2.10495 2.11055 1.92659 2.14302 2.21351 2.07437 2.08852 2.12028 2.00435 2.12508 2.15374 -0.53327 -2.55723 1.58112 0.65930 2.80686 -1.36507 0.16799 2.17987 -1.94090 0.23795 -1.83971 2.34588 2.99934 0.01659 -1.68309 0.43925 2.51800 1.26770 -2.89315 -0.81439 -0.02000 3.13278 -2.98958 0.16320 -0.00830 3.12661 0.01381 -3.13952 -0.00314 -3.13792 -1.20118 2.98364 0.89565 3.08468 0.98632 -1.10167 0.93020 -1.16816 3.02703 -2.94609 0.25875 -0.88590 2.31894 1.24007 -1.83828 -0.53571 1.51290 -2.59045 -2.60334 -0.55472 1.62512 1.46372 -2.77086 -0.59102 1.13870 -1.00770 -3.02328 3.11987 0.97347 -1.04211 -0.94946 -3.09586 1.17174 0.01146 -3.10546 3.09070 -0.02621 3.10366 -0.03610 0.02089 -3.11887 1.02330 3.11640 -1.07287 -3.13435 -1.04124 1.05267 -1.07017 1.02293 3.11685 -3.10348 0.02933 0.01490 -3.13549 -0.00438 3.14000 3.13537 -0.00344 3.13789 0.00284 0.00513 -3.12992 3.14023 -0.00796 -0.00417 3.13084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001229 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.443830e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7658 1.7621 1.4104 1.4507 1.429 1.4474 1.3637 1.4548 1.3447 1.3204 1.3266 1.363 1.5395 1.5377 1.5219 1.514 1.0965 1.0937 1.09 1.0863 1.0892 1.3998 1.3983 1.5296 1.095 1.0951 1.0944 1.0931 1.0932 1.3925 1.3901 1.0816 1.3886 1.0814 1.3884 1.082 1.0777 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.561 108.4527 121.6716 109.4458 128.1475 102.633 102.6831 106.1969 107.475 110.8949 108.4952 111.3798 112.1376 100.875 109.6983 108.4712 116.1426 110.3872 110.6501 103.9106 109.0957 108.7025 111.5076 113.1638 110.1885 111.5279 108.0945 109.3576 110.4493 107.9283 109.465 124.122 118.6603 117.1239 112.7744 108.5331 107.3791 110.661 110.159 107.1199 110.9405 110.8081 111.1278 107.974 107.9447 107.9117 122.1269 115.8398 122.0194 122.2984 118.5876 119.1139 118.59 120.4928 120.9153 118.4697 120.6048 120.9253 110.3854 122.7864 126.8248 118.8533 119.6629 121.4828 114.8414 121.7574 123.4 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -30.5584 -146.5197 90.588 37.7764 160.8238 -78.211 9.6317 124.9023 -111.2026 13.6282 -105.413 134.4041 171.8699 0.9416 -96.454 25.1477 144.2497 72.6484 -165.7499 -46.6478 -1.1322 179.4938 -171.3076 9.3183 -0.4739 179.148 0.7797 -179.8777 -0.1736 -179.7886 -68.8337 170.9397 51.3074 176.7307 56.5041 -63.1282 53.2898 -66.9369 173.4309 -168.8019 14.8251 -50.7615 132.8655 71.0446 -105.3284 -30.6906 86.6871 -148.4186 -149.1566 -31.7789 93.1153 83.8653 -158.757 -33.8627 65.2348 -57.7452 -173.2284 178.7474 55.7674 -59.7158 -54.4055 -177.3856 67.1312 0.659 -177.9261 177.0832 -1.5019 177.8243 -2.0723 1.1976 -178.699 58.6316 178.5581 -61.4701 -179.5829 -59.6564 60.3154 -61.3166 58.6099 178.5817 -177.8165 1.6782 0.8522 -179.6531 -0.2515 179.9089 179.6446 -0.195 179.791 0.1647 0.2985 -179.3277 179.9196 -0.4571 -0.2413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 589 A 568 A 568 910 589 85 85 2038.9186936451 36 36 36 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 -0.0445836170 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.383826 0.000000 4.590693 6.696783 0.000000 3.051734 6.800820 2.270664 0.000000 4.277764 6.539307 2.925936 3.703297 0.000000 4.185099 5.915595 4.038007 4.547872 1.363738 0.000000 6.163034 6.847989 4.194775 5.651572 2.193332 2.261303 0.000000 3.209132 6.097260 1.410443 1.429030 2.475943 3.355019 4.274953 0.000000 5.038982 7.106887 1.450739 2.338848 4.338864 5.396056 5.604588 2.293570 0.000000 4.399099 7.570250 2.292131 1.447399 4.635210 5.658146 6.340403 2.333765 1.521882 0.000000 3.466167 6.808892 2.379798 2.409961 1.454836 2.461655 3.603784 1.539485 3.566952 3.457397 0.000000 2.775976 4.561457 2.429202 2.451301 2.931409 3.236919 4.358587 1.537724 3.109132 3.368813 2.553187 0.000000 6.523175 8.339889 2.424381 3.679148 5.244750 6.427933 6.181529 3.617192 1.514026 2.576599 4.623208 4.518151 0.000000 7.366732 8.246866 2.995886 4.807996 5.535457 6.630040 5.923911 4.354836 2.534707 3.926574 5.300346 4.959391 1.529561 0.000000 1.765763 4.011440 3.749780 3.041445 3.704088 3.590248 5.208359 2.595913 4.280181 4.185269 3.275737 1.399756 5.760533 6.298672 0.000000 4.044801 4.015555 2.732690 3.598160 3.395540 3.606429 4.106299 2.526327 3.379005 4.151946 3.498523 1.398289 4.551639 4.554306 2.387305 0.000000 2.683341 2.719316 4.861556 4.376817 4.674620 4.251273 5.779588 3.875869 5.334186 5.401318 4.534264 2.442384 6.773094 7.117242 1.392490 2.776481 0.000000 4.543300 2.730211 4.115958 4.786761 4.426536 4.260598 4.789509 3.828381 4.632874 5.376569 4.697526 2.442331 5.765257 5.608599 2.780269 1.390140 2.422663 0.000000 5.521793 7.041140 3.071646 4.532623 1.344659 2.211077 1.326600 3.223391 4.508116 5.150767 2.518208 3.695761 5.083405 5.050024 4.706540 3.711060 5.554629 4.723417 0.000000 3.984265 1.762108 4.984983 5.078488 4.960492 4.535370 5.579221 4.335277 5.457797 5.885068 5.102206 2.799381 6.753674 6.801309 2.391182 2.387488 1.388575 1.388363 5.542918 0.000000 5.406534 6.131380 4.601992 5.583812 2.095468 1.320434 1.362999 4.257922 6.004406 6.531673 3.491525 4.055055 6.852582 6.769093 4.560754 3.989151 4.999252 4.470676 2.100387 4.944568 0.000000 5.011804 6.363964 2.077263 2.791498 4.784744 5.650892 5.908968 2.678738 1.096528 2.163604 4.141870 2.924663 2.160001 2.751628 4.009825 2.934553 4.846972 3.992594 4.974908 4.818427 6.212194 0.000000 5.069937 8.593338 2.778960 2.080154 4.928146 6.073540 6.652393 2.957526 2.175529 1.093743 3.695261 4.241498 2.690585 4.167118 5.066996 5.051944 6.352488 6.340960 5.376356 6.880969 6.942565 3.058436 0.000000 4.571682 7.642174 3.227132 2.072412 5.570980 6.483954 7.285653 3.149788 2.193022 1.090020 4.375382 3.853973 3.138819 4.471283 4.443200 4.615230 5.535389 5.678987 6.146181 6.055714 7.396263 2.406516 1.790893 0.000000 2.796251 6.806449 3.322354 2.641606 2.068397 2.556350 4.239588 2.172234 4.344950 3.937384 1.086293 2.858551 5.517779 6.297111 3.097927 4.016279 4.346074 5.049004 3.343677 5.163830 3.801731 4.836914 4.182275 4.709376 0.000000 4.298220 7.854377 2.534346 2.657232 2.086442 3.278609 4.009386 2.142092 3.606526 3.398280 1.089155 3.472539 4.389923 5.180292 4.276006 4.347083 5.577321 5.630187 2.772337 6.130078 4.157556 4.414190 3.306449 4.409597 1.776177 0.000000 6.772881 9.076753 2.637671 3.813108 5.137129 6.426682 6.125642 3.791129 2.131926 2.786152 4.475108 4.963705 1.094968 2.172646 6.201908 5.158883 7.333970 6.462584 4.936933 7.424184 6.866089 3.052197 2.481903 3.526717 5.381269 3.993661 0.000000 6.996164 8.844796 3.349933 4.130873 6.230200 7.387812 7.254662 4.368801 2.117049 2.797698 5.480379 5.195974 1.095070 2.166384 6.323756 5.272850 7.300884 6.400179 6.153225 7.313595 7.876290 2.504942 2.867261 3.001577 6.284194 5.239972 1.761839 0.000000 7.393316 7.673278 3.395159 5.076709 5.951921 6.903620 6.279600 4.618766 2.791393 4.234400 5.754031 4.903040 2.175693 1.094350 6.171416 4.301235 6.815138 5.157025 5.533299 6.359292 7.022286 2.557984 4.698258 4.587433 6.695391 5.815028 3.083982 2.524663 0.000000 8.407421 9.276600 3.979891 5.738019 6.420018 7.558730 6.670586 5.359665 3.480563 4.740424 6.206085 6.042167 2.173055 1.093053 7.384112 5.629252 8.209460 6.650856 5.819838 7.869106 7.627150 3.755985 4.804388 5.242689 7.221592 5.959006 2.518996 2.504940 1.769354 0.000000 7.201627 7.958015 2.708180 4.837540 4.806711 5.876097 4.937466 4.092721 2.815564 4.239930 4.819161 4.674862 2.177184 1.093218 6.066164 4.178542 6.870625 5.251820 4.144574 6.505209 5.876390 3.111370 4.482797 4.960966 5.870419 4.732324 2.527975 3.080115 1.769159 1.767739 0.000000 4.910539 4.866615 2.314933 3.838775 3.412565 3.892586 3.811086 2.683569 2.999794 4.100931 3.627757 2.138286 3.891326 3.647129 3.367863 1.081552 3.858001 2.136657 3.353602 3.366876 4.059366 2.652639 4.896447 4.680697 4.383613 4.278714 4.499796 4.702775 3.439893 4.690189 3.172377 0.000000 2.789628 2.861497 5.838509 5.072692 5.476344 4.915286 6.630124 4.747434 6.266143 6.163864 5.284464 3.418903 7.736406 8.154125 2.153258 3.857818 1.081359 3.403509 6.451695 2.154154 5.713014 5.786130 7.091652 6.201854 4.907378 6.323028 8.278562 8.211388 7.844048 9.246012 7.934813 4.939322 0.000000 5.624924 2.880319 4.712996 5.692192 5.098167 4.930515 5.039609 4.678949 5.182683 6.125381 5.532325 3.419333 6.117694 5.693734 3.862240 2.152851 3.404214 1.082002 5.145021 2.154604 4.874975 4.480626 7.073379 6.428032 5.984078 6.406135 6.870254 6.747188 5.128249 6.662188 5.304474 2.467268 4.299500 0.000000 6.090239 7.745071 2.793886 4.542285 2.130470 3.237219 2.152911 3.357722 4.123882 4.873420 2.841694 4.119310 4.407337 4.329656 5.294555 4.099214 6.237781 5.241875 1.077676 6.195504 3.157147 4.729698 4.959257 5.914340 3.825208 2.743446 4.138679 5.495389 4.966995 4.984757 3.407232 3.511642 7.186140 5.599906 0.000000 5.951359 6.047154 5.601117 6.509703 3.135944 2.099265 2.154185 5.201946 6.970959 7.508119 4.479087 4.787185 7.846623 7.685674 5.093081 4.613884 5.277405 4.804127 3.141911 5.129918 1.078822 7.086639 7.968495 8.325632 4.652271 5.190545 7.908306 8.860551 7.860410 8.543407 6.778606 4.776640 5.874748 5.104533 4.170080 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3105854 0.1999064 0.1847882 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= 568 RedAO= T EigKep= 1.99D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.60D-07 NBFU= 565 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93711293123 -1777.93711293126 -0.000000000025 -1777.93711293 2 1.772223364289e+03 -8.263269533941e+03 2.674228388335e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11114 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= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.22D+02 6.72D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 3.62D+01 1.15D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.16D-01 4.45D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.92D-03 4.25D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.47D-06 2.23D-04. 100 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.62D-08 1.04D-05. 50 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.60D-11 3.73D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.47D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 693 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.501 1.907 239.373 -10.281 -22.535 315.654 349.165 -1.317 247.069 -7.629 -27.492 345.084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82255.400S Fri Aug 27 22:19:54 2021 -2.32341610e+00 -1.73684153e+00 -4.44774461e-01 3.34501129e+02 1.90684920e+00 2.39373109e+02 -1.02812652e+01 -2.25346728e+01 3.15653694e+02 -9.0832 -2.7387 -0.0014 -0.0009 -0.0002 6.7873 20.9189 30.7164 39.7268 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3683 30.6458 39.6802 51.8721 59.5259 69.1405 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8.9775 10.4662 1.4640 5.2002 5.8036 6.0633 4.9940 10.5884 2.5711 3.7482 3.1746 3.1125 6.1638 4.5558 4.9653 3.4048 3.4210 3.8453 5.7270 3.9378 5.5815 4.3040 4.8084 1.5139 5.1404 1.4342 2.5090 1.4650 1.4601 1.4372 6.3392 2.4894 2.1342 2.1048 1.7889 2.1050 4.0572 5.9899 3.8136 3.8034 3.6147 2.1371 2.7857 2.0990 2.1770 2.3544 1.5601 2.0187 2.5325 1.6757 1.4551 3.0402 2.3087 1.4734 1.1877 5.8438 1.3290 2.6257 1.3852 1.4386 1.3209 2.3425 2.0036 1.5192 1.6527 1.0801 1.5932 1.0490 1.8471 1.0749 2.4085 1.0934 3.5372 7.7123 6.4689 1.0807 1.0380 1.0614 1.0635 1.1022 1.1024 1.1028 1.0626 1.1050 1.1055 1.0896 1.0940 1.0945 1.0955 1.0989 0.0018 0.0032 0.0053 0.0048 0.0104 0.0140 0.0259 0.0203 0.0861 0.1062 0.1101 0.0426 0.2143 0.3459 0.0523 0.2598 0.3072 0.4091 0.3642 1.0012 0.2516 0.3832 0.3869 0.3935 0.9036 0.8293 0.9310 0.7692 0.8127 0.9965 1.5665 1.0982 1.7681 1.3963 1.6702 0.5526 2.0053 0.5984 1.1366 0.6795 0.6775 0.7009 3.1290 1.2504 1.1755 1.1940 1.0414 1.2332 2.4505 3.6735 2.4085 2.4782 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-0.0497048 0.1458395 0.0342208 -0.004485 0.0459001 0.147744 332.6769824|-12.3182362|245.6843176|-14.9484122|-26.9465183|311.166633 -0.000003105 0.000002871 -0.000003412 -0.000003034 0.000007635 0.000010162 -0.000005001 -0.000005770 -0.000013671 0.000004247 0.000011417 -0.000019686 -0.000015094 0.000021955 0.000029130 -0.000000458 -0.000004574 -0.000002884 -0.000007695 0.000014728 0.000013036 -0.000013188 -0.000026029 0.000026002 0.000023015 0.000005907 0.000004657 0.000005292 0.000003634 -0.000000925 -0.000000404 0.000000630 -0.000000200 0.000003417 0.000001411 -0.000006039 -0.000007936 -0.000003176 -0.000002144 0.000003716 -0.000001677 -0.000004711 0.000001120 0.000004606 0.000000118 0.000004633 -0.000004028 0.000009011 -0.000005801 0.000006964 0.000000272 -0.000000797 0.000002253 0.000007251 0.000001006 -0.000024583 -0.000025486 0.000000646 0.000002956 0.000006230 0.000005386 -0.000000763 -0.000009380 -0.000000395 -0.000002483 -0.000000502 0.000002568 -0.000002546 -0.000001887 0.000001552 -0.000002122 -0.000002342 -0.000003212 -0.000001134 -0.000004448 -0.000003923 -0.000001102 -0.000004848 0.000002826 -0.000003721 -0.000005452 0.000005739 -0.000002240 -0.000003597 0.000003452 -0.000002910 -0.000000754 0.000004949 -0.000004890 -0.000003912 0.000001015 -0.000004147 -0.000003188 0.000001134 0.000002159 -0.000000146 -0.000000796 0.000002149 0.000005448 0.000002748 0.000001216 0.000003076 -0.000002361 0.000001254 0.000001775 -0.000005259 0.000004150 0.000003445 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF11/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 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 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 0 0 2 2 2 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 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 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 589 A 568 A 568 910 589 85 85 2038.9186936451 36 36 36 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 -0.0445836170 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383826 0.000000 4.590693 6.696783 0.000000 3.051734 6.800820 2.270664 0.000000 4.277764 6.539307 2.925936 3.703297 0.000000 4.185099 5.915595 4.038007 4.547872 1.363738 0.000000 6.163034 6.847989 4.194775 5.651572 2.193332 2.261303 0.000000 3.209132 6.097260 1.410443 1.429030 2.475943 3.355019 4.274953 0.000000 5.038982 7.106887 1.450739 2.338848 4.338864 5.396056 5.604588 2.293570 0.000000 4.399099 7.570250 2.292131 1.447399 4.635210 5.658146 6.340403 2.333765 1.521882 0.000000 3.466167 6.808892 2.379798 2.409961 1.454836 2.461655 3.603784 1.539485 3.566952 3.457397 0.000000 2.775976 4.561457 2.429202 2.451301 2.931409 3.236919 4.358587 1.537724 3.109132 3.368813 2.553187 0.000000 6.523175 8.339889 2.424381 3.679148 5.244750 6.427933 6.181529 3.617192 1.514026 2.576599 4.623208 4.518151 0.000000 7.366732 8.246866 2.995886 4.807996 5.535457 6.630040 5.923911 4.354836 2.534707 3.926574 5.300346 4.959391 1.529561 0.000000 1.765763 4.011440 3.749780 3.041445 3.704088 3.590248 5.208359 2.595913 4.280181 4.185269 3.275737 1.399756 5.760533 6.298672 0.000000 4.044801 4.015555 2.732690 3.598160 3.395540 3.606429 4.106299 2.526327 3.379005 4.151946 3.498523 1.398289 4.551639 4.554306 2.387305 0.000000 2.683341 2.719316 4.861556 4.376817 4.674620 4.251273 5.779588 3.875869 5.334186 5.401318 4.534264 2.442384 6.773094 7.117242 1.392490 2.776481 0.000000 4.543300 2.730211 4.115958 4.786761 4.426536 4.260598 4.789509 3.828381 4.632874 5.376569 4.697526 2.442331 5.765257 5.608599 2.780269 1.390140 2.422663 0.000000 5.521793 7.041140 3.071646 4.532623 1.344659 2.211077 1.326600 3.223391 4.508116 5.150767 2.518208 3.695761 5.083405 5.050024 4.706540 3.711060 5.554629 4.723417 0.000000 3.984265 1.762108 4.984983 5.078488 4.960492 4.535370 5.579221 4.335277 5.457797 5.885068 5.102206 2.799381 6.753674 6.801309 2.391182 2.387488 1.388575 1.388363 5.542918 0.000000 5.406534 6.131380 4.601992 5.583812 2.095468 1.320434 1.362999 4.257922 6.004406 6.531673 3.491525 4.055055 6.852582 6.769093 4.560754 3.989151 4.999252 4.470676 2.100387 4.944568 0.000000 5.011804 6.363964 2.077263 2.791498 4.784744 5.650892 5.908968 2.678738 1.096528 2.163604 4.141870 2.924663 2.160001 2.751628 4.009825 2.934553 4.846972 3.992594 4.974908 4.818427 6.212194 0.000000 5.069937 8.593338 2.778960 2.080154 4.928146 6.073540 6.652393 2.957526 2.175529 1.093743 3.695261 4.241498 2.690585 4.167118 5.066996 5.051944 6.352488 6.340960 5.376356 6.880969 6.942565 3.058436 0.000000 4.571682 7.642174 3.227132 2.072412 5.570980 6.483954 7.285653 3.149788 2.193022 1.090020 4.375382 3.853973 3.138819 4.471283 4.443200 4.615230 5.535389 5.678987 6.146181 6.055714 7.396263 2.406516 1.790893 0.000000 2.796251 6.806449 3.322354 2.641606 2.068397 2.556350 4.239588 2.172234 4.344950 3.937384 1.086293 2.858551 5.517779 6.297111 3.097927 4.016279 4.346074 5.049004 3.343677 5.163830 3.801731 4.836914 4.182275 4.709376 0.000000 4.298220 7.854377 2.534346 2.657232 2.086442 3.278609 4.009386 2.142092 3.606526 3.398280 1.089155 3.472539 4.389923 5.180292 4.276006 4.347083 5.577321 5.630187 2.772337 6.130078 4.157556 4.414190 3.306449 4.409597 1.776177 0.000000 6.772881 9.076753 2.637671 3.813108 5.137129 6.426682 6.125642 3.791129 2.131926 2.786152 4.475108 4.963705 1.094968 2.172646 6.201908 5.158883 7.333970 6.462584 4.936933 7.424184 6.866089 3.052197 2.481903 3.526717 5.381269 3.993661 0.000000 6.996164 8.844796 3.349933 4.130873 6.230200 7.387812 7.254662 4.368801 2.117049 2.797698 5.480379 5.195974 1.095070 2.166384 6.323756 5.272850 7.300884 6.400179 6.153225 7.313595 7.876290 2.504942 2.867261 3.001577 6.284194 5.239972 1.761839 0.000000 7.393316 7.673278 3.395159 5.076709 5.951921 6.903620 6.279600 4.618766 2.791393 4.234400 5.754031 4.903040 2.175693 1.094350 6.171416 4.301235 6.815138 5.157025 5.533299 6.359292 7.022286 2.557984 4.698258 4.587433 6.695391 5.815028 3.083982 2.524663 0.000000 8.407421 9.276600 3.979891 5.738019 6.420018 7.558730 6.670586 5.359665 3.480563 4.740424 6.206085 6.042167 2.173055 1.093053 7.384112 5.629252 8.209460 6.650856 5.819838 7.869106 7.627150 3.755985 4.804388 5.242689 7.221592 5.959006 2.518996 2.504940 1.769354 0.000000 7.201627 7.958015 2.708180 4.837540 4.806711 5.876097 4.937466 4.092721 2.815564 4.239930 4.819161 4.674862 2.177184 1.093218 6.066164 4.178542 6.870625 5.251820 4.144574 6.505209 5.876390 3.111370 4.482797 4.960966 5.870419 4.732324 2.527975 3.080115 1.769159 1.767739 0.000000 4.910539 4.866615 2.314933 3.838775 3.412565 3.892586 3.811086 2.683569 2.999794 4.100931 3.627757 2.138286 3.891326 3.647129 3.367863 1.081552 3.858001 2.136657 3.353602 3.366876 4.059366 2.652639 4.896447 4.680697 4.383613 4.278714 4.499796 4.702775 3.439893 4.690189 3.172377 0.000000 2.789628 2.861497 5.838509 5.072692 5.476344 4.915286 6.630124 4.747434 6.266143 6.163864 5.284464 3.418903 7.736406 8.154125 2.153258 3.857818 1.081359 3.403509 6.451695 2.154154 5.713014 5.786130 7.091652 6.201854 4.907378 6.323028 8.278562 8.211388 7.844048 9.246012 7.934813 4.939322 0.000000 5.624924 2.880319 4.712996 5.692192 5.098167 4.930515 5.039609 4.678949 5.182683 6.125381 5.532325 3.419333 6.117694 5.693734 3.862240 2.152851 3.404214 1.082002 5.145021 2.154604 4.874975 4.480626 7.073379 6.428032 5.984078 6.406135 6.870254 6.747188 5.128249 6.662188 5.304474 2.467268 4.299500 0.000000 6.090239 7.745071 2.793886 4.542285 2.130470 3.237219 2.152911 3.357722 4.123882 4.873420 2.841694 4.119310 4.407337 4.329656 5.294555 4.099214 6.237781 5.241875 1.077676 6.195504 3.157147 4.729698 4.959257 5.914340 3.825208 2.743446 4.138679 5.495389 4.966995 4.984757 3.407232 3.511642 7.186140 5.599906 0.000000 5.951359 6.047154 5.601117 6.509703 3.135944 2.099265 2.154185 5.201946 6.970959 7.508119 4.479087 4.787185 7.846623 7.685674 5.093081 4.613884 5.277405 4.804127 3.141911 5.129918 1.078822 7.086639 7.968495 8.325632 4.652271 5.190545 7.908306 8.860551 7.860410 8.543407 6.778606 4.776640 5.874748 5.104533 4.170080 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3105854 0.1999064 0.1847882 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= 568 RedAO= T EigKep= 1.99D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.60D-07 NBFU= 565 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93711293132 -1777.93711293 1 1.772223364510e+03 -8.263269532763e+03 2.674228386936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT838S Fri Aug 27 22:20:33 2021 GINC-DEPAZ05 PAULAPLA 27-Aug-2021 0 Wavefunction etaconazole_RSCONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9371129 RMSD=1.561e-09 Dipole=-2.5764073,-1.2807087,-0.5784595 Quadrupole=10.6922031,-9.0003951,-1.691808,2.9673578,0.7291261,5.3640677 PG=C01 [X(C14H15Cl2N3O2)] 0 1.0362649976 -1.2851462217 2.6161635849 0 4.158809614 -1.5564333089 -1.7612439135 0 -2.1488091622 0.1895900294 -0.3427078298 0 -1.7952262567 -1.0989672718 1.4931885142 0 -0.4653938596 2.2885152999 0.8069561576 0 0.8665961637 2.5473317724 0.9433279243 0 -0.0120748474 3.7776291468 -0.7382773183 0 -1.2218235319 -0.0661020019 0.689120173 0 -2.8353287752 -1.0619872013 -0.6013353998 0 -2.9611496656 -1.6174240176 0.8099697983 0 -1.1133821794 1.2120442911 1.540352645 0 0.13732987 -0.4946976439 0.1115374473 0 -4.1345953141 -0.7903508354 -1.3296183222 0 -3.9192937624 -0.206350476 -2.7268107681 0 1.1819474782 -1.028391792 0.8752524425 0 0.3872942471 -0.2774214701 -1.2469620573 0 2.4112509703 -1.3629484015 0.3131915721 0 1.6048446579 -0.5944599649 -1.8381875186 0 -0.9619699089 3.0194127848 -0.206606523 0 2.6039255056 -1.1407901629 -1.0438871957 0 1.0839352009 3.4467833677 0.001363842 0 -2.1792436981 -1.6996667024 -1.2057286774 0 -3.8618104634 -1.2470294434 1.307857976 0 -2.9320910286 -2.7064498776 0.8463258444 0 -0.5352743644 1.0209852487 2.4399747447 0 -2.1217870868 1.5183910068 1.8151776961 0 -4.7418234749 -0.1149988435 -0.7179575418 0 -4.676574751 -1.7395258508 -1.3967293127 0 -3.3189188178 -0.8812735032 -3.3445736113 0 -4.87511381 -0.0468204393 -3.2325007013 0 -3.4009606272 0.7548619454 -2.6765512093 0 -0.3963310956 0.1540860256 -1.8548176002 0 3.1995140558 -1.7790080333 0.9254604268 0 1.768157821 -0.4159924518 -2.8927999419 0 -1.9960839749 2.9744825473 -0.5065656614 0 2.0587902093 3.8818903136 -0.1541879999 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF11/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RS CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 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 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 0 0 2 2 2 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 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 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 589 A 568 A 568 910 589 85 85 2038.9186936451 36 36 36 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 -0.0445836170 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383826 0.000000 4.590693 6.696783 0.000000 3.051734 6.800820 2.270664 0.000000 4.277764 6.539307 2.925936 3.703297 0.000000 4.185099 5.915595 4.038007 4.547872 1.363738 0.000000 6.163034 6.847989 4.194775 5.651572 2.193332 2.261303 0.000000 3.209132 6.097260 1.410443 1.429030 2.475943 3.355019 4.274953 0.000000 5.038982 7.106887 1.450739 2.338848 4.338864 5.396056 5.604588 2.293570 0.000000 4.399099 7.570250 2.292131 1.447399 4.635210 5.658146 6.340403 2.333765 1.521882 0.000000 3.466167 6.808892 2.379798 2.409961 1.454836 2.461655 3.603784 1.539485 3.566952 3.457397 0.000000 2.775976 4.561457 2.429202 2.451301 2.931409 3.236919 4.358587 1.537724 3.109132 3.368813 2.553187 0.000000 6.523175 8.339889 2.424381 3.679148 5.244750 6.427933 6.181529 3.617192 1.514026 2.576599 4.623208 4.518151 0.000000 7.366732 8.246866 2.995886 4.807996 5.535457 6.630040 5.923911 4.354836 2.534707 3.926574 5.300346 4.959391 1.529561 0.000000 1.765763 4.011440 3.749780 3.041445 3.704088 3.590248 5.208359 2.595913 4.280181 4.185269 3.275737 1.399756 5.760533 6.298672 0.000000 4.044801 4.015555 2.732690 3.598160 3.395540 3.606429 4.106299 2.526327 3.379005 4.151946 3.498523 1.398289 4.551639 4.554306 2.387305 0.000000 2.683341 2.719316 4.861556 4.376817 4.674620 4.251273 5.779588 3.875869 5.334186 5.401318 4.534264 2.442384 6.773094 7.117242 1.392490 2.776481 0.000000 4.543300 2.730211 4.115958 4.786761 4.426536 4.260598 4.789509 3.828381 4.632874 5.376569 4.697526 2.442331 5.765257 5.608599 2.780269 1.390140 2.422663 0.000000 5.521793 7.041140 3.071646 4.532623 1.344659 2.211077 1.326600 3.223391 4.508116 5.150767 2.518208 3.695761 5.083405 5.050024 4.706540 3.711060 5.554629 4.723417 0.000000 3.984265 1.762108 4.984983 5.078488 4.960492 4.535370 5.579221 4.335277 5.457797 5.885068 5.102206 2.799381 6.753674 6.801309 2.391182 2.387488 1.388575 1.388363 5.542918 0.000000 5.406534 6.131380 4.601992 5.583812 2.095468 1.320434 1.362999 4.257922 6.004406 6.531673 3.491525 4.055055 6.852582 6.769093 4.560754 3.989151 4.999252 4.470676 2.100387 4.944568 0.000000 5.011804 6.363964 2.077263 2.791498 4.784744 5.650892 5.908968 2.678738 1.096528 2.163604 4.141870 2.924663 2.160001 2.751628 4.009825 2.934553 4.846972 3.992594 4.974908 4.818427 6.212194 0.000000 5.069937 8.593338 2.778960 2.080154 4.928146 6.073540 6.652393 2.957526 2.175529 1.093743 3.695261 4.241498 2.690585 4.167118 5.066996 5.051944 6.352488 6.340960 5.376356 6.880969 6.942565 3.058436 0.000000 4.571682 7.642174 3.227132 2.072412 5.570980 6.483954 7.285653 3.149788 2.193022 1.090020 4.375382 3.853973 3.138819 4.471283 4.443200 4.615230 5.535389 5.678987 6.146181 6.055714 7.396263 2.406516 1.790893 0.000000 2.796251 6.806449 3.322354 2.641606 2.068397 2.556350 4.239588 2.172234 4.344950 3.937384 1.086293 2.858551 5.517779 6.297111 3.097927 4.016279 4.346074 5.049004 3.343677 5.163830 3.801731 4.836914 4.182275 4.709376 0.000000 4.298220 7.854377 2.534346 2.657232 2.086442 3.278609 4.009386 2.142092 3.606526 3.398280 1.089155 3.472539 4.389923 5.180292 4.276006 4.347083 5.577321 5.630187 2.772337 6.130078 4.157556 4.414190 3.306449 4.409597 1.776177 0.000000 6.772881 9.076753 2.637671 3.813108 5.137129 6.426682 6.125642 3.791129 2.131926 2.786152 4.475108 4.963705 1.094968 2.172646 6.201908 5.158883 7.333970 6.462584 4.936933 7.424184 6.866089 3.052197 2.481903 3.526717 5.381269 3.993661 0.000000 6.996164 8.844796 3.349933 4.130873 6.230200 7.387812 7.254662 4.368801 2.117049 2.797698 5.480379 5.195974 1.095070 2.166384 6.323756 5.272850 7.300884 6.400179 6.153225 7.313595 7.876290 2.504942 2.867261 3.001577 6.284194 5.239972 1.761839 0.000000 7.393316 7.673278 3.395159 5.076709 5.951921 6.903620 6.279600 4.618766 2.791393 4.234400 5.754031 4.903040 2.175693 1.094350 6.171416 4.301235 6.815138 5.157025 5.533299 6.359292 7.022286 2.557984 4.698258 4.587433 6.695391 5.815028 3.083982 2.524663 0.000000 8.407421 9.276600 3.979891 5.738019 6.420018 7.558730 6.670586 5.359665 3.480563 4.740424 6.206085 6.042167 2.173055 1.093053 7.384112 5.629252 8.209460 6.650856 5.819838 7.869106 7.627150 3.755985 4.804388 5.242689 7.221592 5.959006 2.518996 2.504940 1.769354 0.000000 7.201627 7.958015 2.708180 4.837540 4.806711 5.876097 4.937466 4.092721 2.815564 4.239930 4.819161 4.674862 2.177184 1.093218 6.066164 4.178542 6.870625 5.251820 4.144574 6.505209 5.876390 3.111370 4.482797 4.960966 5.870419 4.732324 2.527975 3.080115 1.769159 1.767739 0.000000 4.910539 4.866615 2.314933 3.838775 3.412565 3.892586 3.811086 2.683569 2.999794 4.100931 3.627757 2.138286 3.891326 3.647129 3.367863 1.081552 3.858001 2.136657 3.353602 3.366876 4.059366 2.652639 4.896447 4.680697 4.383613 4.278714 4.499796 4.702775 3.439893 4.690189 3.172377 0.000000 2.789628 2.861497 5.838509 5.072692 5.476344 4.915286 6.630124 4.747434 6.266143 6.163864 5.284464 3.418903 7.736406 8.154125 2.153258 3.857818 1.081359 3.403509 6.451695 2.154154 5.713014 5.786130 7.091652 6.201854 4.907378 6.323028 8.278562 8.211388 7.844048 9.246012 7.934813 4.939322 0.000000 5.624924 2.880319 4.712996 5.692192 5.098167 4.930515 5.039609 4.678949 5.182683 6.125381 5.532325 3.419333 6.117694 5.693734 3.862240 2.152851 3.404214 1.082002 5.145021 2.154604 4.874975 4.480626 7.073379 6.428032 5.984078 6.406135 6.870254 6.747188 5.128249 6.662188 5.304474 2.467268 4.299500 0.000000 6.090239 7.745071 2.793886 4.542285 2.130470 3.237219 2.152911 3.357722 4.123882 4.873420 2.841694 4.119310 4.407337 4.329656 5.294555 4.099214 6.237781 5.241875 1.077676 6.195504 3.157147 4.729698 4.959257 5.914340 3.825208 2.743446 4.138679 5.495389 4.966995 4.984757 3.407232 3.511642 7.186140 5.599906 0.000000 5.951359 6.047154 5.601117 6.509703 3.135944 2.099265 2.154185 5.201946 6.970959 7.508119 4.479087 4.787185 7.846623 7.685674 5.093081 4.613884 5.277405 4.804127 3.141911 5.129918 1.078822 7.086639 7.968495 8.325632 4.652271 5.190545 7.908306 8.860551 7.860410 8.543407 6.778606 4.776640 5.874748 5.104533 4.170080 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3105854 0.1999064 0.1847882 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= 568 RedAO= T EigKep= 1.99D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.60D-07 NBFU= 565 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93711293131 -1777.93711293 1 1.772223364510e+03 -8.263269532763e+03 2.674228386936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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 5.0112 247.41 0.0018 0.000 83 86 0.13696 84 86 -0.40882 85 86 -0.10424 85 87 0.54113 -1777.75295502 2 Singlet-A 5.4752 226.45 0.0908 0.000 83 86 0.35157 84 87 0.22687 85 86 0.54976 3 Singlet-A 5.5243 224.43 0.0377 0.000 82 86 0.12208 83 86 0.53952 84 86 0.26338 84 87 -0.18213 85 86 -0.29146 4 Singlet-A 5.6289 220.26 0.0067 0.000 83 87 0.63474 84 87 0.28033 5 Singlet-A 5.7465 215.76 0.0025 0.000 85 88 0.34934 85 89 0.59541 6 Singlet-A 5.9455 208.54 0.1654 0.000 81 86 -0.11264 82 86 0.49208 82 87 -0.11530 83 86 -0.18727 83 87 -0.12349 84 86 0.26221 84 87 0.16317 85 87 0.23862 7 Singlet-A 5.9977 206.72 0.0140 0.000 85 88 0.59646 85 89 -0.35188 8 Singlet-A 6.0047 206.48 0.0926 0.000 82 86 0.28070 82 87 0.36152 83 87 -0.14594 84 86 -0.23724 84 87 0.28738 84 88 -0.11599 84 89 -0.14039 85 86 -0.12410 85 87 -0.22037 9 Singlet-A 6.0181 206.02 0.0174 0.000 82 87 0.14876 83 89 -0.16938 84 87 0.12036 84 88 0.28848 84 89 0.53712 10 Singlet-A 6.0968 203.36 0.1622 0.000 81 86 0.47159 82 86 0.30082 82 87 -0.17504 83 87 0.13983 83 88 -0.10615 84 86 -0.16301 84 87 -0.20823 85 86 0.10098 85 87 -0.11253 PT37959.200S Fri Aug 27 22:47:04 2021 GINC-DEPAZ05 PAULAPLA 27-Aug-2021 0 Electronic spectrum etaconazole_RS CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9371129 RMSD=1.299e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.0362649976 -1.2851462217 2.6161635849 0 4.158809614 -1.5564333089 -1.7612439135 0 -2.1488091622 0.1895900294 -0.3427078298 0 -1.7952262567 -1.0989672718 1.4931885142 0 -0.4653938596 2.2885152999 0.8069561576 0 0.8665961637 2.5473317724 0.9433279243 0 -0.0120748474 3.7776291468 -0.7382773183 0 -1.2218235319 -0.0661020019 0.689120173 0 -2.8353287752 -1.0619872013 -0.6013353998 0 -2.9611496656 -1.6174240176 0.8099697983 0 -1.1133821794 1.2120442911 1.540352645 0 0.13732987 -0.4946976439 0.1115374473 0 -4.1345953141 -0.7903508354 -1.3296183222 0 -3.9192937624 -0.206350476 -2.7268107681 0 1.1819474782 -1.028391792 0.8752524425 0 0.3872942471 -0.2774214701 -1.2469620573 0 2.4112509703 -1.3629484015 0.3131915721 0 1.6048446579 -0.5944599649 -1.8381875186 0 -0.9619699089 3.0194127848 -0.206606523 0 2.6039255056 -1.1407901629 -1.0438871957 0 1.0839352009 3.4467833677 0.001363842 0 -2.1792436981 -1.6996667024 -1.2057286774 0 -3.8618104634 -1.2470294434 1.307857976 0 -2.9320910286 -2.7064498776 0.8463258444 0 -0.5352743644 1.0209852487 2.4399747447 0 -2.1217870868 1.5183910068 1.8151776961 0 -4.7418234749 -0.1149988435 -0.7179575418 0 -4.676574751 -1.7395258508 -1.3967293127 0 -3.3189188178 -0.8812735032 -3.3445736113 0 -4.87511381 -0.0468204393 -3.2325007013 0 -3.4009606272 0.7548619454 -2.6765512093 0 -0.3963310956 0.1540860256 -1.8548176002 0 3.1995140558 -1.7790080333 0.9254604268 0 1.768157821 -0.4159924518 -2.8927999419 0 -1.9960839749 2.9744825473 -0.5065656614 0 2.0587902093 3.8818903136 -0.1541879999 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF11/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 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 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 0 0 2 2 2 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 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 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 1096 A 970 A 970 1417 1096 85 85 2038.9186936451 36 36 36 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 -0.0445836170 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383826 0.000000 4.590693 6.696783 0.000000 3.051734 6.800820 2.270664 0.000000 4.277764 6.539307 2.925936 3.703297 0.000000 4.185099 5.915595 4.038007 4.547872 1.363738 0.000000 6.163034 6.847989 4.194775 5.651572 2.193332 2.261303 0.000000 3.209132 6.097260 1.410443 1.429030 2.475943 3.355019 4.274953 0.000000 5.038982 7.106887 1.450739 2.338848 4.338864 5.396056 5.604588 2.293570 0.000000 4.399099 7.570250 2.292131 1.447399 4.635210 5.658146 6.340403 2.333765 1.521882 0.000000 3.466167 6.808892 2.379798 2.409961 1.454836 2.461655 3.603784 1.539485 3.566952 3.457397 0.000000 2.775976 4.561457 2.429202 2.451301 2.931409 3.236919 4.358587 1.537724 3.109132 3.368813 2.553187 0.000000 6.523175 8.339889 2.424381 3.679148 5.244750 6.427933 6.181529 3.617192 1.514026 2.576599 4.623208 4.518151 0.000000 7.366732 8.246866 2.995886 4.807996 5.535457 6.630040 5.923911 4.354836 2.534707 3.926574 5.300346 4.959391 1.529561 0.000000 1.765763 4.011440 3.749780 3.041445 3.704088 3.590248 5.208359 2.595913 4.280181 4.185269 3.275737 1.399756 5.760533 6.298672 0.000000 4.044801 4.015555 2.732690 3.598160 3.395540 3.606429 4.106299 2.526327 3.379005 4.151946 3.498523 1.398289 4.551639 4.554306 2.387305 0.000000 2.683341 2.719316 4.861556 4.376817 4.674620 4.251273 5.779588 3.875869 5.334186 5.401318 4.534264 2.442384 6.773094 7.117242 1.392490 2.776481 0.000000 4.543300 2.730211 4.115958 4.786761 4.426536 4.260598 4.789509 3.828381 4.632874 5.376569 4.697526 2.442331 5.765257 5.608599 2.780269 1.390140 2.422663 0.000000 5.521793 7.041140 3.071646 4.532623 1.344659 2.211077 1.326600 3.223391 4.508116 5.150767 2.518208 3.695761 5.083405 5.050024 4.706540 3.711060 5.554629 4.723417 0.000000 3.984265 1.762108 4.984983 5.078488 4.960492 4.535370 5.579221 4.335277 5.457797 5.885068 5.102206 2.799381 6.753674 6.801309 2.391182 2.387488 1.388575 1.388363 5.542918 0.000000 5.406534 6.131380 4.601992 5.583812 2.095468 1.320434 1.362999 4.257922 6.004406 6.531673 3.491525 4.055055 6.852582 6.769093 4.560754 3.989151 4.999252 4.470676 2.100387 4.944568 0.000000 5.011804 6.363964 2.077263 2.791498 4.784744 5.650892 5.908968 2.678738 1.096528 2.163604 4.141870 2.924663 2.160001 2.751628 4.009825 2.934553 4.846972 3.992594 4.974908 4.818427 6.212194 0.000000 5.069937 8.593338 2.778960 2.080154 4.928146 6.073540 6.652393 2.957526 2.175529 1.093743 3.695261 4.241498 2.690585 4.167118 5.066996 5.051944 6.352488 6.340960 5.376356 6.880969 6.942565 3.058436 0.000000 4.571682 7.642174 3.227132 2.072412 5.570980 6.483954 7.285653 3.149788 2.193022 1.090020 4.375382 3.853973 3.138819 4.471283 4.443200 4.615230 5.535389 5.678987 6.146181 6.055714 7.396263 2.406516 1.790893 0.000000 2.796251 6.806449 3.322354 2.641606 2.068397 2.556350 4.239588 2.172234 4.344950 3.937384 1.086293 2.858551 5.517779 6.297111 3.097927 4.016279 4.346074 5.049004 3.343677 5.163830 3.801731 4.836914 4.182275 4.709376 0.000000 4.298220 7.854377 2.534346 2.657232 2.086442 3.278609 4.009386 2.142092 3.606526 3.398280 1.089155 3.472539 4.389923 5.180292 4.276006 4.347083 5.577321 5.630187 2.772337 6.130078 4.157556 4.414190 3.306449 4.409597 1.776177 0.000000 6.772881 9.076753 2.637671 3.813108 5.137129 6.426682 6.125642 3.791129 2.131926 2.786152 4.475108 4.963705 1.094968 2.172646 6.201908 5.158883 7.333970 6.462584 4.936933 7.424184 6.866089 3.052197 2.481903 3.526717 5.381269 3.993661 0.000000 6.996164 8.844796 3.349933 4.130873 6.230200 7.387812 7.254662 4.368801 2.117049 2.797698 5.480379 5.195974 1.095070 2.166384 6.323756 5.272850 7.300884 6.400179 6.153225 7.313595 7.876290 2.504942 2.867261 3.001577 6.284194 5.239972 1.761839 0.000000 7.393316 7.673278 3.395159 5.076709 5.951921 6.903620 6.279600 4.618766 2.791393 4.234400 5.754031 4.903040 2.175693 1.094350 6.171416 4.301235 6.815138 5.157025 5.533299 6.359292 7.022286 2.557984 4.698258 4.587433 6.695391 5.815028 3.083982 2.524663 0.000000 8.407421 9.276600 3.979891 5.738019 6.420018 7.558730 6.670586 5.359665 3.480563 4.740424 6.206085 6.042167 2.173055 1.093053 7.384112 5.629252 8.209460 6.650856 5.819838 7.869106 7.627150 3.755985 4.804388 5.242689 7.221592 5.959006 2.518996 2.504940 1.769354 0.000000 7.201627 7.958015 2.708180 4.837540 4.806711 5.876097 4.937466 4.092721 2.815564 4.239930 4.819161 4.674862 2.177184 1.093218 6.066164 4.178542 6.870625 5.251820 4.144574 6.505209 5.876390 3.111370 4.482797 4.960966 5.870419 4.732324 2.527975 3.080115 1.769159 1.767739 0.000000 4.910539 4.866615 2.314933 3.838775 3.412565 3.892586 3.811086 2.683569 2.999794 4.100931 3.627757 2.138286 3.891326 3.647129 3.367863 1.081552 3.858001 2.136657 3.353602 3.366876 4.059366 2.652639 4.896447 4.680697 4.383613 4.278714 4.499796 4.702775 3.439893 4.690189 3.172377 0.000000 2.789628 2.861497 5.838509 5.072692 5.476344 4.915286 6.630124 4.747434 6.266143 6.163864 5.284464 3.418903 7.736406 8.154125 2.153258 3.857818 1.081359 3.403509 6.451695 2.154154 5.713014 5.786130 7.091652 6.201854 4.907378 6.323028 8.278562 8.211388 7.844048 9.246012 7.934813 4.939322 0.000000 5.624924 2.880319 4.712996 5.692192 5.098167 4.930515 5.039609 4.678949 5.182683 6.125381 5.532325 3.419333 6.117694 5.693734 3.862240 2.152851 3.404214 1.082002 5.145021 2.154604 4.874975 4.480626 7.073379 6.428032 5.984078 6.406135 6.870254 6.747188 5.128249 6.662188 5.304474 2.467268 4.299500 0.000000 6.090239 7.745071 2.793886 4.542285 2.130470 3.237219 2.152911 3.357722 4.123882 4.873420 2.841694 4.119310 4.407337 4.329656 5.294555 4.099214 6.237781 5.241875 1.077676 6.195504 3.157147 4.729698 4.959257 5.914340 3.825208 2.743446 4.138679 5.495389 4.966995 4.984757 3.407232 3.511642 7.186140 5.599906 0.000000 5.951359 6.047154 5.601117 6.509703 3.135944 2.099265 2.154185 5.201946 6.970959 7.508119 4.479087 4.787185 7.846623 7.685674 5.093081 4.613884 5.277405 4.804127 3.141911 5.129918 1.078822 7.086639 7.968495 8.325632 4.652271 5.190545 7.908306 8.860551 7.860410 8.543407 6.778606 4.776640 5.874748 5.104533 4.170080 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3105854 0.1999064 0.1847882 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= 970 RedAO= T EigKep= 1.01D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.14D-07 NBFU= 967 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= 1090 1090 1090 1090 1090 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94118720889 -1778.00501126388 -0.063824054992 -1778.00495132822 0.000059935658 -1778.00546352822 -0.000512200000 -1778.00549844179 -0.000034913563 -1778.00550243318 -0.000003991394 -1778.00550296457 -0.000000531390 -1778.00550300330 -0.000000038727 -1778.00550300862 -0.000000005323 -1778.00550300877 -0.000000000148 -1778.00550300900 -0.000000000225 -1778.00550300880 0.000000000194 -1778.00550300887 -0.000000000064 -1778.00550301 13 1.771912004539e+03 -8.263376431704e+03 2.674578255770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT38006.700S Fri Aug 27 23:13:33 2021 GINC-DEPAZ05 PAULAPLA 27-Aug-2021 0 Single Point etaconazole_RS CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.005503 RMSD=2.283e-09 Dipole=-2.5537401,-1.256073,-0.5499515 Quadrupole=10.3243512,-8.7173898,-1.6069615,2.8372399,0.7154736,5.2533048 PG=C01 [X(C14H15Cl2N3O2)] 0 1.0362649976 -1.2851462217 2.6161635849 0 4.158809614 -1.5564333089 -1.7612439135 0 -2.1488091622 0.1895900294 -0.3427078298 0 -1.7952262567 -1.0989672718 1.4931885142 0 -0.4653938596 2.2885152999 0.8069561576 0 0.8665961637 2.5473317724 0.9433279243 0 -0.0120748474 3.7776291468 -0.7382773183 0 -1.2218235319 -0.0661020019 0.689120173 0 -2.8353287752 -1.0619872013 -0.6013353998 0 -2.9611496656 -1.6174240176 0.8099697983 0 -1.1133821794 1.2120442911 1.540352645 0 0.13732987 -0.4946976439 0.1115374473 0 -4.1345953141 -0.7903508354 -1.3296183222 0 -3.9192937624 -0.206350476 -2.7268107681 0 1.1819474782 -1.028391792 0.8752524425 0 0.3872942471 -0.2774214701 -1.2469620573 0 2.4112509703 -1.3629484015 0.3131915721 0 1.6048446579 -0.5944599649 -1.8381875186 0 -0.9619699089 3.0194127848 -0.206606523 0 2.6039255056 -1.1407901629 -1.0438871957 0 1.0839352009 3.4467833677 0.001363842 0 -2.1792436981 -1.6996667024 -1.2057286774 0 -3.8618104634 -1.2470294434 1.307857976 0 -2.9320910286 -2.7064498776 0.8463258444 0 -0.5352743644 1.0209852487 2.4399747447 0 -2.1217870868 1.5183910068 1.8151776961 0 -4.7418234749 -0.1149988435 -0.7179575418 0 -4.676574751 -1.7395258508 -1.3967293127 0 -3.3189188178 -0.8812735032 -3.3445736113 0 -4.87511381 -0.0468204393 -3.2325007013 0 -3.4009606272 0.7548619454 -2.6765512093 0 -0.3963310956 0.1540860256 -1.8548176002 0 3.1995140558 -1.7790080333 0.9254604268 0 1.768157821 -0.4159924518 -2.8927999419 0 -1.9960839749 2.9744825473 -0.5065656614 0 2.0587902093 3.8818903136 -0.1541879999