Gaussian 16 GINC-CIBELES2-316 PAULAPLA Optimization prochloraz CONF791 octanol EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 626 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H16Cl3N3O2)] C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 360.5383999999998 0 1 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2940739/Gau-1573.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940739/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF791/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization prochloraz CONF791 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7215 1.7246 1.7263 1.4282 1.3442 1.2128 1.4614 1.4538 1.3437 1.4244 1.376 1.3608 1.2996 1.3696 1.5245 1.0908 1.0869 1.5134 1.0873 1.0913 1.5199 1.0928 1.0933 1.0939 1.0941 1.0904 1.0915 1.091 1.3933 1.3928 1.359 1.0766 1.0789 1.3843 1.3841 1.0787 1.3846 1.0809 1.3843 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.5669 115.9477 125.4094 118.0508 128.2756 124.3988 106.8789 105.7472 113.2083 107.7816 110.639 109.5728 109.4398 105.9262 111.8877 109.7833 110.0042 110.1702 108.0785 106.7727 114.233 106.6483 110.238 109.5799 109.901 105.8584 107.813 110.3852 110.939 111.4925 108.7865 107.4369 125.8587 118.3766 115.7642 110.4702 111.6515 112.378 107.2523 106.6699 108.1579 120.9456 121.5233 117.5161 105.2483 122.7978 131.888 111.6125 122.1501 126.2219 118.4707 119.6003 121.9207 118.9138 119.0814 121.9987 110.4916 121.9805 127.5254 118.5072 120.4753 121.0169 118.4582 120.4965 121.0452 119.2499 119.1601 121.589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 176.7709 54.7693 -64.2084 93.6525 -87.7896 -78.6832 42.6692 158.0559 92.2816 -146.3661 -30.9794 -80.1706 157.186 39.9721 108.1685 -14.4749 -131.6888 -158.954 21.3106 11.8387 -167.8967 -125.3172 54.439 45.9839 -134.2599 173.3692 -3.9985 0.8625 -176.5051 -174.3689 6.981 -1.4963 179.8536 1.4572 -179.9595 -0.8811 178.5793 -64.1975 174.5923 60.1214 175.4641 54.2538 -60.217 59.7221 -61.4882 -175.959 -56.1392 65.1751 -176.5232 66.2837 -172.402 -54.1002 -177.4012 -56.0869 62.2149 -175.6507 -56.3898 65.3485 -56.0758 63.1851 -175.0766 59.8507 179.1115 -59.1501 -1.4665 177.477 179.9196 -1.1369 1.5518 -177.5397 -179.8428 1.0657 -0.0102 -179.4332 177.0172 -2.4057 179.7218 -0.5611 0.7899 -179.493 -179.7397 0.3818 -0.6497 179.4718 -179.9688 -0.3389 0.3157 179.9456 179.9004 0.2702 -0.2219 -179.852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 649 A 626 A 1007 649 2412.9477204630 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 626 RedAO= T EigKep= 1.26D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.31D-07 NBFU= 624 Berny optimization. local minimum Step number 18 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.00455 0.00498 0.00559 0.00647 0.01110 0.01435 0.01662 0.01938 0.02074 0.02241 0.02247 0.02272 0.02289 0.02294 0.02297 0.02300 0.02308 0.02403 0.02479 0.02496 0.02620 0.02880 0.03521 0.04062 0.04326 0.04608 0.04895 0.04943 0.05314 0.05443 0.05539 0.05631 0.05709 0.06384 0.07714 0.08569 0.09419 0.09781 0.11200 0.12388 0.12905 0.13069 0.14643 0.15622 0.15900 0.15976 0.15996 0.16001 0.16015 0.16019 0.16038 0.20113 0.21676 0.21979 0.23023 0.23415 0.23506 0.23542 0.24244 0.24295 0.24828 0.24962 0.25019 0.25114 0.25258 0.25447 0.26235 0.28442 0.29926 0.30420 0.31004 0.31685 0.33027 0.33308 0.34031 0.34416 0.34471 0.34543 0.34583 0.34665 0.34701 0.34741 0.34811 0.34953 0.35221 0.35643 0.35885 0.35899 0.36128 0.36160 0.36568 0.37716 0.38116 0.40604 0.42265 0.44057 0.44731 0.45009 0.47088 0.47412 0.48114 0.48294 0.50949 0.51439 0.53416 0.55808 0.56430 0.64584 0.79135 0.98085 -2.57918337e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.31149 3.31552 3.32445 2.73979 2.56884 2.31522 2.79339 2.77634 2.55045 2.71984 2.62398 2.59080 2.47969 2.61789 2.89772 2.06295 2.05342 2.86570 2.05542 2.06334 2.88926 2.07062 2.06891 2.06594 2.06792 2.06684 2.06827 2.06745 2.64833 2.64790 2.57960 2.03406 2.03823 2.62649 2.62646 2.03954 2.62559 2.04339 2.62571 2.04359 2.01430 2.02927 2.18543 2.05690 2.23877 2.17092 1.86610 1.84421 1.97170 1.87232 1.91551 1.92490 1.91098 1.86516 1.95374 1.90175 1.91206 1.91604 1.89440 1.88461 1.98343 1.86147 1.92009 1.91830 1.91935 1.85615 1.87563 1.90645 1.91466 1.95501 1.91012 1.90170 2.19619 2.06288 2.02409 1.93213 1.94162 1.94709 1.88284 1.87305 1.88428 2.11107 2.12416 2.04675 1.83950 2.12777 2.31519 1.94656 2.12319 2.21327 2.07303 2.07916 2.13098 2.07844 2.07277 2.13197 1.92806 2.12442 2.23064 2.06448 2.10496 2.11375 2.06360 2.10330 2.11627 2.07649 2.07812 2.12858 3.10566 0.98105 -1.10231 1.66241 -1.53349 -1.36700 0.75796 2.77824 1.60738 -2.55085 -0.53057 -1.42642 2.73419 0.67591 1.86958 -0.25300 -2.31128 -2.78067 0.36990 0.19130 -2.94131 -2.19062 0.94271 0.80317 -2.34668 3.02912 -0.07625 0.01490 -3.09047 -3.04562 0.11437 -0.02516 3.13483 0.02413 -3.13703 -0.01422 3.11555 -1.10443 3.06230 1.05622 3.08368 0.96723 -1.03885 1.03605 -1.08041 -3.08648 -1.06808 1.02594 3.13698 1.04626 3.14028 -1.03187 3.10253 -1.08664 1.02440 -3.09346 -1.00013 1.10513 -1.00908 1.08425 -3.09368 1.02867 3.12199 -1.05593 -0.05264 3.08278 3.14092 -0.00684 0.05172 -3.08432 3.14092 0.00488 -0.00076 -3.12962 3.09902 -0.02984 3.14064 0.00037 0.00524 -3.13503 -3.13748 -0.00084 -0.00142 3.13521 3.14139 -0.00151 -0.00152 3.13876 3.13993 -0.00035 0.00334 -3.13695 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 -0.00001 -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 0.00001 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 -0.00002 -0.00001 -0.00011 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00007 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 -0.00007 0.00006 0.00001 0.00006 -0.00006 0.00000 -0.00001 -0.00002 -0.00008 0.00006 -0.00003 0.00007 -0.00000 -0.00002 0.00004 -0.00007 0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00000 0.00003 0.00004 0.00007 0.00001 -0.00009 0.00000 -0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 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-0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00007 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00005 -0.00000 -0.00001 0.00002 0.00004 0.00004 0.00001 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00015 0.00016 0.00015 -0.00014 -0.00011 -0.00042 -0.00047 -0.00048 -0.00043 -0.00047 -0.00049 -0.00023 -0.00023 -0.00024 -0.00023 -0.00024 -0.00024 -0.00008 -0.00003 -0.00009 -0.00003 0.00000 -0.00005 -0.00004 -0.00009 -0.00009 0.00002 -0.00005 0.00006 -0.00002 0.00005 -0.00005 0.00003 0.00012 0.00004 -0.00016 -0.00006 -0.00007 -0.00010 -0.00010 -0.00004 -0.00006 -0.00006 -0.00003 -0.00005 -0.00005 -0.00001 0.00004 -0.00004 -0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00003 0.00006 0.00007 0.00008 0.00009 0.00010 0.00011 0.00011 0.00012 0.00012 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00004 0.00013 0.00003 0.00000 -0.00010 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00003 0.00004 0.00002 -0.00004 -0.00002 -0.00003 -0.00001 3.31149 3.31551 3.32444 2.73969 2.56887 2.31522 2.79343 2.77636 2.55043 2.71984 2.62397 2.59080 2.47968 2.61788 2.89771 2.06294 2.05342 2.86574 2.05541 2.06334 2.88926 2.07062 2.06890 2.06595 2.06792 2.06684 2.06826 2.06744 2.64831 2.64789 2.57959 2.03406 2.03823 2.62648 2.62646 2.03954 2.62559 2.04339 2.62569 2.04359 2.01433 2.02925 2.18546 2.05688 2.23885 2.17085 1.86609 1.84422 1.97170 1.87231 1.91552 1.92487 1.91102 1.86515 1.95376 1.90174 1.91204 1.91604 1.89439 1.88462 1.98346 1.86148 1.92004 1.91829 1.91935 1.85617 1.87567 1.90649 1.91467 1.95496 1.91009 1.90168 2.19618 2.06286 2.02411 1.93212 1.94163 1.94709 1.88285 1.87305 1.88428 2.11106 2.12415 2.04676 1.83951 2.12777 2.31516 1.94656 2.12318 2.21327 2.07303 2.07916 2.13098 2.07845 2.07276 2.13196 1.92804 2.12444 2.23064 2.06447 2.10497 2.11374 2.06360 2.10330 2.11628 2.07648 2.07812 2.12859 3.10581 0.98121 -1.10216 1.66227 -1.53360 -1.36742 0.75749 2.77775 1.60695 -2.55132 -0.53106 -1.42665 2.73396 0.67568 1.86934 -0.25323 -2.31151 -2.78076 0.36987 0.19122 -2.94134 -2.19062 0.94266 0.80313 -2.34677 3.02903 -0.07623 0.01485 -3.09041 -3.04564 0.11443 -0.02521 3.13486 0.02425 -3.13698 -0.01438 3.11549 -1.10450 3.06220 1.05613 3.08365 0.96717 -1.03891 1.03602 -1.08046 -3.08654 -1.06808 1.02598 3.13695 1.04625 3.14031 -1.03191 3.10253 -1.08660 1.02437 -3.09340 -1.00006 1.10520 -1.00899 1.08435 -3.09357 1.02877 3.12211 -1.05581 -0.05266 3.08276 3.14088 -0.00688 0.05173 -3.08430 3.14096 0.00492 -0.00063 -3.12960 3.09902 -0.02994 3.14065 0.00038 0.00525 -3.13502 -3.13749 -0.00086 -0.00143 3.13519 3.14144 -0.00148 -0.00148 3.13878 3.13989 -0.00037 0.00330 -3.13696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001506 0.000455 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.240108e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7524 1.7545 1.7592 1.4498 1.3594 1.2252 1.4782 1.4692 1.3496 1.4393 1.3885 1.371 1.3122 1.3853 1.5334 1.0917 1.0866 1.5165 1.0877 1.0919 1.5289 1.0957 1.0948 1.0933 1.0943 1.0937 1.0945 1.094 1.4014 1.4012 1.3651 1.0764 1.0786 1.3899 1.3899 1.0793 1.3894 1.0813 1.3895 1.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.411 116.2685 125.2158 117.8515 128.2723 124.3843 106.9199 105.6657 112.9698 107.2762 109.7508 110.2887 109.4912 106.8658 111.9413 108.9625 109.5527 109.781 108.5409 107.9801 113.642 106.6545 110.0133 109.9103 109.9709 106.3494 107.4654 109.2315 109.7018 112.014 109.4417 108.9594 125.8322 118.1941 115.9718 110.7031 111.2466 111.5602 107.8787 107.318 107.9611 120.9553 121.7053 117.2701 105.3954 121.9121 132.6507 111.5299 121.6498 126.8108 118.7759 119.127 122.0962 119.0857 118.7609 122.1527 110.4695 121.7205 127.806 118.2858 120.6054 121.1087 118.2355 120.5104 121.2534 118.9739 119.0675 121.9586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 177.9413 56.2102 -63.1577 95.2488 -87.8625 -78.3233 43.4278 159.1812 92.0959 -146.1531 -30.3996 -81.728 156.6575 38.7268 107.1188 -14.4957 -132.4264 -159.3208 21.1936 10.9609 -168.5247 -125.5135 54.0133 46.0183 -134.4549 173.5557 -4.3687 0.8536 -177.0708 -174.5012 6.5532 -1.4418 179.6125 1.3827 -179.7383 -0.8149 178.5077 -63.2793 175.4567 60.5171 176.6821 55.4181 -59.5215 59.3611 -61.9029 -176.8425 -61.1962 58.7819 179.7358 59.9464 179.9245 -59.1215 177.7617 -62.2602 58.6938 -177.2422 -57.3035 63.319 -57.8159 62.1228 -177.2547 58.9384 178.8771 -60.5004 -3.0162 176.6302 179.9616 -0.3919 2.9632 -176.7186 179.9615 0.2796 -0.0434 -179.3142 177.5609 -1.7099 179.9456 0.021 0.3004 -179.6242 -179.7641 -0.0484 -0.0813 179.6345 179.9887 -0.0863 -0.0872 179.8378 179.9047 -0.0202 0.1912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0497583832 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.364406 0.000000 5.370719 5.364001 0.000000 2.927615 2.952090 5.851944 0.000000 5.293811 5.437325 9.151947 3.522229 0.000000 5.387945 3.986365 8.447010 2.799289 2.277160 0.000000 6.644025 4.679909 9.282497 4.137065 2.267571 2.344873 0.000000 8.616921 6.201790 10.812737 6.197396 4.085223 4.485967 2.200824 0.000000 6.493687 3.875173 8.849167 3.721147 3.603479 1.461399 2.848023 4.625166 0.000000 4.467005 4.334090 8.060192 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5.175370 6.340737 8.244287 6.015004 4.516322 7.298219 3.232665 5.525890 8.235574 1.393280 6.287553 7.585616 0.000000 3.964712 1.724568 3.968110 2.388360 5.623791 4.570974 5.501276 7.211189 4.905921 4.452658 6.339612 3.190700 5.092130 7.398096 1.392756 5.017481 6.814771 2.382019 0.000000 8.148648 5.097565 9.749927 5.595474 4.321331 4.261579 2.173457 1.369604 4.254192 5.642854 5.140336 6.152304 3.567178 4.875168 6.331386 1.359029 2.128626 7.526809 6.216412 0.000000 2.689616 4.493975 2.689447 3.653543 6.885280 6.436898 7.491866 9.280385 7.149991 5.834168 8.474680 4.468362 6.798406 9.477442 2.428395 7.265207 8.736903 1.384297 2.769430 8.446672 0.000000 4.492131 2.685209 2.688025 3.658073 6.931109 5.954652 6.785927 8.362796 6.231526 5.784198 7.651913 4.437493 6.445925 8.748473 2.428700 6.182490 8.067205 2.770676 1.384121 7.285918 2.416925 0.000000 3.968234 3.965764 1.726326 4.125787 7.459994 6.744277 7.664889 9.315239 7.220336 6.348775 8.607970 4.937102 7.172272 9.683771 2.782067 7.200501 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2.450859 5.649114 4.556841 1.763800 0.000000 9.251426 7.341110 12.302252 6.841266 5.092762 4.086934 4.576131 5.410609 3.491944 4.817218 2.158252 6.102757 4.433853 1.090367 8.039224 5.388669 4.646508 9.179797 8.373017 5.822830 10.427058 9.713455 10.645441 4.292989 3.770648 5.224575 4.402144 2.463898 2.492704 6.086555 6.776087 0.000000 8.810678 6.341031 11.478671 6.174868 4.363887 3.439371 3.179627 3.759129 2.809731 4.608284 2.173850 5.766092 3.507590 1.091517 7.317314 3.819845 3.179150 8.550766 7.511280 4.105613 9.745053 8.833235 9.849563 3.785263 2.614087 5.072856 4.574424 2.526974 3.072056 5.748441 6.641959 1.756776 0.000000 7.897074 6.590544 11.311843 5.614818 3.387526 2.867211 3.247614 4.422001 2.887745 3.662156 2.182394 5.075069 2.893038 1.090984 6.897608 4.343787 3.378815 7.961368 7.409200 4.914276 9.265063 8.788048 9.611269 3.880964 3.246737 3.848940 3.547610 3.073139 2.516933 5.325301 5.769513 1.749749 1.767447 0.000000 6.384113 2.911088 7.730587 3.661252 3.810090 3.017882 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3.926785 4.821819 4.884733 4.586269 4.988186 6.017090 5.969563 6.288394 6.676755 3.663134 4.190032 0.000000 5.192754 5.074881 8.822744 3.336157 3.597913 2.103425 4.418761 6.536092 2.623342 1.091872 2.861739 2.131868 3.196264 3.773042 4.480784 5.163514 5.456471 5.315269 5.260703 6.382349 6.600985 6.555987 7.113115 2.643037 3.675369 1.763073 0.000000 8.482133 5.785795 10.820695 5.853235 5.355025 3.417602 4.480042 5.723903 2.124861 4.128858 1.095727 4.951526 4.325725 2.163167 6.843456 4.789565 5.134506 8.075179 6.944647 5.531121 9.190432 8.198450 9.219949 2.425950 2.454084 4.966562 3.702290 0.000000 7.396132 5.933512 10.490538 5.127640 4.549901 2.776224 4.485296 6.151221 2.167730 2.966047 1.094818 4.038345 3.794001 2.163257 6.251967 5.169366 5.231005 7.307641 6.690962 6.116846 8.533074 8.002467 8.814766 2.503362 3.060675 3.659086 2.265818 1.753459 0.000000 4.364875 2.932279 6.572272 2.083599 4.500768 2.753055 4.750159 6.854201 2.993415 2.176627 4.083624 1.093250 3.862232 5.313336 2.625079 4.851936 6.084861 3.695143 3.004243 6.203723 4.738445 4.212797 4.923619 2.285676 3.684539 3.068155 2.508131 4.553677 3.940646 0.000000 3.111134 4.307268 6.659918 2.090271 4.458751 3.411396 5.505115 7.715127 4.169661 2.145189 5.001156 1.094296 4.286088 6.029805 2.682643 5.922801 6.748640 3.137624 3.703906 7.274846 4.340769 4.771851 5.007505 3.742847 5.009434 2.466855 2.447413 5.684471 4.568466 1.780465 0.000000 9.276197 7.548470 12.490548 6.905949 5.080071 4.085152 4.571205 5.421564 3.506342 4.815769 2.171689 6.126683 4.419915 1.093727 8.138157 5.399564 4.641580 9.256228 8.533591 5.840579 10.529071 9.889612 10.788548 4.322190 3.785751 5.197242 4.401445 2.494716 2.502216 6.141849 6.779919 0.000000 8.900360 6.513352 11.671397 6.261713 4.367526 3.440956 3.171189 3.767609 2.814198 4.620052 2.179068 5.794883 3.500874 1.094481 7.434476 3.818793 3.177270 8.660679 7.665630 4.112867 9.874899 9.001147 10.000930 3.798826 2.611645 5.063030 4.583335 2.530455 3.079919 5.764920 6.660647 1.768935 0.000000 7.882771 6.668625 11.385663 5.606270 3.348880 2.823398 3.208533 4.418165 2.864704 3.626712 2.182648 5.048139 2.841052 1.094047 6.911748 4.316593 3.358673 7.965316 7.457508 4.903165 9.282766 8.844162 9.647864 3.863585 3.212729 3.794336 3.526035 3.082168 2.524986 5.306468 5.744360 1.762261 1.770120 0.000000 6.644033 2.926368 7.943864 3.816936 3.830255 3.024528 2.160282 3.318811 3.058775 4.212406 4.424269 4.312688 2.858275 4.802414 4.433602 1.076381 3.240731 5.754364 4.174965 2.238979 6.645285 5.314709 6.434400 3.365040 2.365379 4.749518 4.979932 4.815460 5.197645 4.169973 5.394464 5.869306 4.407758 4.852221 0.000000 8.151508 6.830662 11.335644 5.951856 2.864145 3.871041 2.143555 2.140383 4.399371 5.012654 4.645075 6.148251 2.765535 3.674965 7.134063 3.244660 1.078587 8.146665 7.590208 3.204565 9.369415 8.883136 9.674900 5.437911 4.112808 4.877231 5.536712 5.422310 5.292372 6.560242 7.005929 4.435684 3.265966 3.066913 4.219168 0.000000 9.110574 5.405112 10.125921 6.450010 5.394586 5.230209 3.246486 2.157822 5.077220 6.615257 5.984188 6.991448 4.624802 5.771127 7.050705 2.198742 3.175049 8.287907 6.707669 1.079277 9.091149 7.655488 8.787121 5.648175 4.090961 6.996950 7.302405 6.205982 6.974947 6.885679 8.071922 6.679829 4.919933 5.891029 2.756716 4.193224 0.000000 2.857090 5.618572 2.866626 4.552064 7.598026 7.410671 8.516763 10.344568 8.270275 6.652055 9.533501 5.339716 7.702998 10.467202 3.419797 8.427079 9.717241 2.152053 3.864113 9.603931 1.081317 3.410425 2.156884 7.776529 8.665801 6.631580 7.343243 10.135103 9.374665 5.643646 5.001055 11.393211 10.804224 10.109413 7.662195 10.181029 10.071406 0.000000 5.617617 2.848372 2.871462 4.559511 7.611308 6.630982 7.293236 8.729139 6.820415 6.585081 8.267301 5.279965 7.082139 9.343349 3.419483 6.554840 8.545821 3.865255 2.151127 7.566613 3.411477 1.081421 2.158528 6.152656 6.782279 7.133178 7.270172 8.492609 8.503548 4.848028 5.653719 10.326035 9.352177 9.384694 5.521016 9.374311 7.667289 4.306741 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3603603 0.1042286 0.0955571 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= 628 628 628 628 628 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2387.8621840304 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490817708 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2391.6725712056 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0494994294 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2376.9865603115 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487605906 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2383.6325437035 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0488815235 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2383.0935994807 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489012121 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2385.4764289569 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490355127 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2386.6981609213 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491149526 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.4048671374 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492324461 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2387.4609687703 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491778756 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2386.4843804387 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491196857 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2396.2435231357 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0500577797 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2387.9980727245 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492111558 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.0698223815 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492324440 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.0291768505 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492207132 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.1237573676 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492344142 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.1668043669 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492436056 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.1908608284 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492472783 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 626 RedAO= T EigKep= 1.01D-06 NBF= 626 NBsUse= 625 1.00D-06 EigRej= 5.81D-07 NBFU= 625 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= 627 627 627 627 627 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.32015608372 -2276.52064881197 -0.200492728247 -2276.85090374129 -0.330254929318 -2276.88276006345 -0.031856322157 -2276.90730839273 -0.024548329282 -2276.90781614958 -0.000507756855 -2276.90788611443 -0.000069964843 -2276.90789257705 -0.000006462620 -2276.90789323057 -0.000000653521 -2276.90789332925 -0.000000098684 -2276.90789333287 -0.000000003621 -2276.90789333366 -0.000000000783 -2276.90789333375 -0.000000000099 -2276.90789333378 -0.000000000025 -2276.90789333376 0.000000000023 -2276.90789333 15 2.270568566173e+03 -1.019364285228e+04 3.233271849344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.31658697e+00 7.20541012e-01 3.39913056e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002905284 -0.011646657 -0.009106552 -0.009635588 0.008079613 0.007202658 0.014696987 0.003241169 0.001764065 -0.008252799 0.002368350 -0.007488877 0.000316669 -0.010153257 -0.017260333 0.000440242 0.000016555 -0.000010152 0.000614896 -0.002240172 0.000676050 -0.009961481 0.011537219 -0.004781136 0.000980377 0.004960742 0.007435501 0.000616503 -0.008832303 -0.000174360 -0.001124513 -0.001996184 0.003135005 -0.003601525 -0.007542473 0.007954691 0.000037361 0.002961501 0.009594131 -0.003756101 0.000209404 -0.001171237 0.006192527 -0.000072196 0.002538556 0.009540371 0.003711374 0.005411046 -0.010107557 -0.011208765 -0.006497168 0.003130434 0.004928674 0.002045806 0.004911250 -0.000712905 -0.002478267 0.006080090 0.010998720 0.004396926 0.003729318 -0.002939825 -0.001853911 0.001624509 0.003196500 0.003230682 -0.007436875 -0.001517906 -0.001304351 0.001010749 -0.000313268 -0.000122181 -0.000377797 0.000102350 -0.001178951 0.000454001 0.001748311 -0.001323148 -0.000712739 -0.000101700 0.001030334 -0.000131096 0.001005564 0.001910994 0.000591035 -0.001240786 -0.000384850 0.000786269 0.002174397 -0.000474483 0.001293362 -0.000243832 -0.001557530 -0.002007621 -0.001131807 0.001304331 0.000478921 0.002116357 -0.000612520 0.001443192 -0.000340182 -0.002092974 -0.000301975 -0.001158221 0.000018839 0.000808425 -0.001006279 0.000268196 0.000139229 0.000685118 -0.000025551 0.000348612 -0.000180152 -0.000337054 0.000047621 0.000536952 0.000317773 0.017260333 0.004834998 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.91200247816 -2276.91200582156 -0.000003343403 -2276.91200583561 -0.000000014050 -2276.91200584495 -0.000000009341 -2276.91200584619 -0.000000001241 -2276.91200584673 -0.000000000535 -2276.91200584662 0.000000000109 -2276.91200584672 -0.000000000101 -2276.91200584702 -0.000000000304 -2276.91200585 9 2.269881286243e+03 -1.014367347703e+04 3.208741850201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT174612.400S Fri Dec 10 07:11:54 2021 -1.19689889e+00 8.85641260e-01 3.50178344e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.9120058 6.215E-9 6.441E-6 -4.1316868,3.7086133,0.4230735,13.2166627,-15.3827125,1.9184043 C01 [X(C15H16Cl3N3O2)] 0.9528915 -1.6169358 3.3101255 0.000000152 -0.000001243 0.000005899 0.000005359 0.000001657 -0.000001968 -0.000002034 -0.000000931 0.000000421 -0.000010921 -0.000019866 0.000017379 0.000005293 0.000001325 0.000002483 -0.000010419 0.000007287 -0.000019350 0.000013610 0.000000617 -0.000003069 0.000002309 -0.000008215 0.000007763 0.000000646 0.000000844 0.000009600 -0.000000981 -0.000005985 -0.000001022 -0.000001026 0.000005432 -0.000000575 0.000017500 0.000020091 -0.000016364 -0.000013465 -0.000013452 0.000008602 -0.000002273 0.000001470 -0.000000635 0.000015898 0.000003677 -0.000001406 -0.000019162 0.000001561 0.000000584 0.000005025 0.000001880 -0.000005046 -0.000003080 0.000005595 0.000006161 -0.000000828 -0.000006400 -0.000001198 0.000010445 0.000000377 -0.000013835 -0.000001273 -0.000001121 0.000002867 0.000001202 -0.000000283 -0.000000144 -0.000005929 -0.000003240 0.000001690 -0.000006796 0.000002331 0.000002809 0.000003843 -0.000000869 -0.000000730 -0.000002207 0.000001411 0.000003936 -0.000000931 0.000001533 0.000004516 -0.000001595 0.000002057 -0.000001486 0.000001856 0.000003841 -0.000002434 -0.000001784 -0.000005173 0.000002171 -0.000000779 0.000002336 0.000001553 0.000001764 0.000002608 -0.000001059 0.000000789 -0.000000125 -0.000001953 -0.000000481 0.000000490 0.000001573 -0.000002241 0.000002253 -0.000005153 0.000000990 -0.000002481 -0.000001606 0.000001189 0.000000483 -0.000004386 0.000000526 -0.000001954 0.000003648 -0.000000192 0.000000179 -0.000000237 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-316 PAULAPLA Optimization prochloraz CONF791 octanol EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization prochloraz CONF791 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF791/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7524 1.7545 1.7592 1.4498 1.3594 1.2252 1.4782 1.4692 1.3496 1.4393 1.3885 1.371 1.3122 1.3853 1.5334 1.0917 1.0866 1.5165 1.0877 1.0919 1.5289 1.0957 1.0948 1.0933 1.0943 1.0937 1.0945 1.094 1.4014 1.4012 1.3651 1.0764 1.0786 1.3899 1.3899 1.0793 1.3894 1.0813 1.3895 1.0814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.411 116.2685 125.2158 117.8515 128.2723 124.3843 106.9199 105.6657 112.9698 107.2762 109.7508 110.2887 109.4912 106.8658 111.9413 108.9625 109.5527 109.781 108.5409 107.9801 113.642 106.6545 110.0133 109.9103 109.9709 106.3494 107.4654 109.2315 109.7018 112.014 109.4417 108.9594 125.8322 118.1941 115.9718 110.7031 111.2466 111.5602 107.8787 107.318 107.9611 120.9553 121.7053 117.2701 105.3954 121.9121 132.6507 111.5299 121.6498 126.8108 118.7759 119.127 122.0962 119.0857 118.7609 122.1527 110.4695 121.7205 127.806 118.2858 120.6054 121.1087 118.2355 120.5104 121.2534 118.9739 119.0675 121.9586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 177.9413 56.2102 -63.1577 95.2488 -87.8625 -78.3233 43.4278 159.1812 92.0959 -146.1531 -30.3996 -81.728 156.6575 38.7268 107.1188 -14.4957 -132.4264 -159.3208 21.1936 10.9609 -168.5247 -125.5135 54.0133 46.0183 -134.4549 173.5557 -4.3687 0.8536 -177.0708 -174.5012 6.5532 -1.4418 179.6125 1.3827 -179.7383 -0.8149 178.5077 -63.2793 175.4567 60.5171 176.6821 55.4181 -59.5215 59.3611 -61.9029 -176.8425 -61.1962 58.7819 179.7358 59.9464 179.9245 -59.1215 177.7617 -62.2602 58.6938 -177.2422 -57.3035 63.319 -57.8159 62.1228 -177.2547 58.9384 178.8771 -60.5004 -3.0162 176.6302 179.9616 -0.3919 2.9632 -176.7186 179.9615 0.2796 -0.0434 -179.3142 177.5609 -1.7099 179.9456 0.021 0.3004 -179.6242 -179.7641 -0.0484 -0.0813 179.6345 179.9887 -0.0863 -0.0872 179.8378 179.9047 -0.0202 0.1912 -179.7338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00238 0.00284 0.00328 0.00427 0.00505 0.00607 0.00716 0.00863 0.01057 0.01290 0.01574 0.01642 0.01832 0.02017 0.02125 0.02314 0.02427 0.02505 0.02829 0.02936 0.03008 0.03069 0.03606 0.03830 0.04244 0.04378 0.04497 0.04576 0.04691 0.04860 0.05116 0.05356 0.05640 0.06056 0.06968 0.07146 0.07680 0.08285 0.08535 0.10023 0.10151 0.10629 0.10702 0.11471 0.11584 0.11982 0.12082 0.12563 0.12848 0.14071 0.14325 0.15464 0.15638 0.15783 0.15807 0.16325 0.18290 0.18467 0.19344 0.20174 0.21361 0.22337 0.22574 0.22916 0.23234 0.23710 0.24044 0.24578 0.24805 0.25131 0.25344 0.25866 0.27373 0.28334 0.29220 0.30675 0.31547 0.32483 0.32647 0.33002 0.33037 0.33179 0.33397 0.33494 0.33838 0.34022 0.34182 0.34503 0.34687 0.35230 0.35936 0.36392 0.36478 0.36714 0.36928 0.37243 0.37479 0.39674 0.39975 0.42147 0.42700 0.43797 0.46100 0.46210 0.47086 0.47806 0.50902 0.53024 0.57321 0.69713 0.77266 Angle between quadratic step and forces= 73.68 degrees. 1 2 0.00038434 0.00000008 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.31149 3.31552 3.32445 2.73979 2.56884 2.31522 2.79339 2.77634 2.55045 2.71984 2.62398 2.59080 2.47969 2.61789 2.89772 2.06295 2.05342 2.86570 2.05542 2.06334 2.88926 2.07062 2.06891 2.06594 2.06792 2.06684 2.06827 2.06745 2.64833 2.64790 2.57960 2.03406 2.03823 2.62649 2.62646 2.03954 2.62559 2.04339 2.62571 2.04359 2.01430 2.02927 2.18543 2.05690 2.23877 2.17092 1.86610 1.84421 1.97170 1.87232 1.91551 1.92490 1.91098 1.86516 1.95374 1.90175 1.91206 1.91604 1.89440 1.88461 1.98343 1.86147 1.92009 1.91830 1.91935 1.85615 1.87563 1.90645 1.91466 1.95501 1.91012 1.90170 2.19619 2.06288 2.02409 1.93213 1.94162 1.94709 1.88284 1.87305 1.88428 2.11107 2.12416 2.04675 1.83950 2.12777 2.31519 1.94656 2.12319 2.21327 2.07303 2.07916 2.13098 2.07844 2.07277 2.13197 1.92806 2.12442 2.23064 2.06448 2.10496 2.11375 2.06360 2.10330 2.11627 2.07649 2.07812 2.12858 3.10566 0.98105 -1.10231 1.66241 -1.53349 -1.36700 0.75796 2.77824 1.60738 -2.55085 -0.53057 -1.42642 2.73419 0.67591 1.86958 -0.25300 -2.31128 -2.78067 0.36990 0.19130 -2.94131 -2.19062 0.94271 0.80317 -2.34668 3.02912 -0.07625 0.01490 -3.09047 -3.04562 0.11437 -0.02516 3.13483 0.02413 -3.13703 -0.01422 3.11555 -1.10443 3.06230 1.05622 3.08368 0.96723 -1.03885 1.03605 -1.08041 -3.08648 -1.06808 1.02594 3.13698 1.04626 3.14028 -1.03187 3.10253 -1.08664 1.02440 -3.09346 -1.00013 1.10513 -1.00908 1.08425 -3.09368 1.02867 3.12199 -1.05593 -0.05264 3.08278 3.14092 -0.00684 0.05172 -3.08432 3.14092 0.00488 -0.00076 -3.12962 3.09902 -0.02984 3.14064 0.00037 0.00524 -3.13503 -3.13748 -0.00084 -0.00142 3.13521 3.14139 -0.00151 -0.00152 3.13876 3.13993 -0.00035 0.00334 -3.13695 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 -0.00001 -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 0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00012 0.00003 0.00000 0.00003 0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00008 -0.00007 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00004 0.00008 -0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00004 0.00003 -0.00008 -0.00000 -0.00001 0.00002 0.00007 0.00006 0.00001 -0.00005 -0.00005 -0.00004 -0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00008 0.00006 0.00006 -0.00017 -0.00014 -0.00043 -0.00050 -0.00052 -0.00042 -0.00050 -0.00051 -0.00016 -0.00021 -0.00021 -0.00017 -0.00022 -0.00021 -0.00005 0.00004 -0.00005 0.00004 -0.00006 -0.00014 -0.00009 -0.00017 -0.00009 0.00008 -0.00007 0.00011 0.00002 0.00006 0.00001 0.00005 0.00006 0.00001 -0.00010 -0.00002 -0.00015 -0.00020 -0.00020 -0.00009 -0.00014 -0.00014 -0.00009 -0.00014 -0.00014 0.00010 0.00020 0.00008 0.00013 0.00022 0.00010 0.00015 0.00024 0.00013 0.00010 0.00010 0.00012 0.00016 0.00017 0.00019 0.00018 0.00019 0.00020 -0.00002 -0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00010 0.00001 -0.00010 -0.00019 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00002 0.00005 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00012 0.00003 0.00000 0.00003 0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00008 -0.00007 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00004 0.00008 -0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00004 0.00003 -0.00008 -0.00000 -0.00001 0.00002 0.00007 0.00006 0.00001 -0.00005 -0.00005 -0.00004 -0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00008 0.00006 0.00006 -0.00017 -0.00014 -0.00043 -0.00050 -0.00052 -0.00042 -0.00050 -0.00051 -0.00016 -0.00021 -0.00021 -0.00017 -0.00022 -0.00021 -0.00005 0.00004 -0.00005 0.00004 -0.00006 -0.00014 -0.00009 -0.00017 -0.00009 0.00008 -0.00007 0.00011 0.00002 0.00006 0.00001 0.00005 0.00006 0.00001 -0.00010 -0.00002 -0.00015 -0.00020 -0.00020 -0.00009 -0.00014 -0.00014 -0.00009 -0.00014 -0.00014 0.00010 0.00020 0.00008 0.00013 0.00022 0.00010 0.00015 0.00024 0.00013 0.00010 0.00010 0.00012 0.00016 0.00017 0.00019 0.00018 0.00019 0.00020 -0.00002 -0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00010 0.00001 -0.00010 -0.00019 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00002 0.00005 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 3.31149 3.31551 3.32444 2.73967 2.56887 2.31522 2.79342 2.77636 2.55042 2.71983 2.62397 2.59080 2.47967 2.61788 2.89770 2.06294 2.05342 2.86574 2.05541 2.06334 2.88926 2.07062 2.06891 2.06595 2.06792 2.06684 2.06826 2.06744 2.64831 2.64789 2.57959 2.03406 2.03823 2.62648 2.62646 2.03954 2.62558 2.04339 2.62570 2.04359 2.01433 2.02925 2.18546 2.05688 2.23886 2.17085 1.86608 1.84422 1.97166 1.87232 1.91553 1.92487 1.91106 1.86514 1.95377 1.90174 1.91202 1.91607 1.89437 1.88462 1.98347 1.86150 1.92001 1.91829 1.91934 1.85617 1.87569 1.90651 1.91467 1.95496 1.91006 1.90166 2.19618 2.06285 2.02412 1.93212 1.94163 1.94709 1.88285 1.87304 1.88428 2.11106 2.12415 2.04676 1.83952 2.12778 2.31515 1.94657 2.12318 2.21327 2.07303 2.07915 2.13098 2.07845 2.07276 2.13196 1.92804 2.12444 2.23064 2.06447 2.10497 2.11375 2.06359 2.10331 2.11628 2.07648 2.07812 2.12859 3.10574 0.98112 -1.10225 1.66224 -1.53363 -1.36743 0.75746 2.77772 1.60695 -2.55135 -0.53109 -1.42659 2.73398 0.67570 1.86940 -0.25322 -2.31149 -2.78072 0.36993 0.19126 -2.94127 -2.19069 0.94257 0.80308 -2.34685 3.02903 -0.07617 0.01483 -3.09036 -3.04560 0.11444 -0.02516 3.13488 0.02419 -3.13702 -0.01432 3.11553 -1.10458 3.06210 1.05602 3.08359 0.96709 -1.03899 1.03595 -1.08055 -3.08663 -1.06797 1.02613 3.13706 1.04639 3.14049 -1.03176 3.10268 -1.08640 1.02453 -3.09336 -1.00003 1.10524 -1.00891 1.08442 -3.09349 1.02885 3.12219 -1.05573 -0.05266 3.08278 3.14088 -0.00687 0.05170 -3.08431 3.14093 0.00492 -0.00066 -3.12961 3.09892 -0.03003 3.14066 0.00039 0.00524 -3.13503 -3.13747 -0.00083 -0.00144 3.13520 3.14145 -0.00148 -0.00147 3.13878 3.13989 -0.00037 0.00329 -3.13696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001595 0.000384 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.399454e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7524 1.7545 1.7592 1.4498 1.3594 1.2252 1.4782 1.4692 1.3496 1.4393 1.3885 1.371 1.3122 1.3853 1.5334 1.0917 1.0866 1.5165 1.0877 1.0919 1.5289 1.0957 1.0948 1.0933 1.0943 1.0937 1.0945 1.094 1.4014 1.4012 1.3651 1.0764 1.0786 1.3899 1.3899 1.0793 1.3894 1.0813 1.3895 1.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.411 116.2685 125.2158 117.8515 128.2723 124.3843 106.9199 105.6657 112.9698 107.2762 109.7508 110.2887 109.4912 106.8658 111.9413 108.9625 109.5527 109.781 108.5409 107.9801 113.642 106.6545 110.0133 109.9103 109.9709 106.3494 107.4654 109.2315 109.7018 112.014 109.4417 108.9594 125.8322 118.1941 115.9718 110.7031 111.2466 111.5602 107.8787 107.318 107.9611 120.9553 121.7053 117.2701 105.3954 121.9121 132.6507 111.5299 121.6498 126.8108 118.7759 119.127 122.0962 119.0857 118.7609 122.1527 110.4695 121.7205 127.806 118.2858 120.6054 121.1087 118.2355 120.5104 121.2534 118.9739 119.0675 121.9586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 177.9413 56.2102 -63.1577 95.2488 -87.8625 -78.3233 43.4278 159.1812 92.0959 -146.1531 -30.3996 -81.728 156.6575 38.7268 107.1188 -14.4957 -132.4264 -159.3208 21.1936 10.9609 -168.5247 -125.5135 54.0133 46.0183 -134.4549 173.5557 -4.3687 0.8536 -177.0708 -174.5012 6.5532 -1.4418 179.6125 1.3827 -179.7383 -0.8149 178.5077 -63.2793 175.4567 60.5171 176.6821 55.4181 -59.5215 59.3611 -61.9029 -176.8425 -61.1962 58.7819 179.7358 59.9464 179.9245 -59.1215 177.7617 -62.2602 58.6938 -177.2422 -57.3035 63.319 -57.8159 62.1228 -177.2547 58.9384 178.8771 -60.5004 -3.0162 176.6302 179.9616 -0.3919 2.9632 -176.7186 179.9615 0.2796 -0.0434 -179.3142 177.5609 -1.7099 179.9456 0.021 0.3004 -179.6242 -179.7641 -0.0484 -0.0813 179.6345 179.9887 -0.0863 -0.0872 179.8378 179.9047 -0.0202 0.1912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.1908608284 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492472783 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.439136 0.000000 5.424157 5.421985 0.000000 2.968239 2.993123 5.910478 0.000000 5.344825 5.378829 9.147964 3.485580 0.000000 5.488336 4.051217 8.562993 2.864698 2.293153 0.000000 6.808497 4.693668 9.404433 4.218115 2.288832 2.365249 0.000000 8.815431 6.237317 10.969417 6.302270 4.121294 4.524490 2.218534 0.000000 6.632498 4.060343 9.057889 3.853996 3.634807 1.478199 2.870725 4.662875 0.000000 4.502583 4.389896 8.138182 2.391949 2.778644 1.469176 3.710150 5.908654 2.503173 0.000000 7.683044 5.543213 10.454788 5.129869 4.335509 2.511081 3.755958 5.242788 1.533405 3.226706 0.000000 3.583794 3.483096 6.706082 1.449834 3.768421 2.474492 4.507291 6.700483 3.230388 1.516463 4.262826 0.000000 5.699059 4.582258 8.937171 3.271602 1.225162 1.349642 1.439275 3.590452 2.511477 2.415103 3.387225 3.391176 0.000000 8.419837 6.553987 11.519807 5.940466 4.155087 3.084912 3.516448 4.571401 2.563070 3.996991 1.528933 5.279325 3.385654 0.000000 2.720150 2.726136 4.552382 1.359372 4.751144 4.117249 5.292524 7.236485 4.897117 3.652635 6.244714 2.375150 4.529302 7.168055 0.000000 7.155569 3.982596 8.890429 4.404841 3.464939 3.075791 1.388550 2.259464 3.188227 4.425468 4.320061 4.850094 2.544667 4.346348 5.205370 0.000000 7.921764 5.987725 10.640161 5.503311 2.923464 3.541312 1.370992 1.312193 3.935584 4.843675 4.453506 5.795574 2.485933 3.739510 6.588701 2.217152 0.000000 1.752366 4.013789 4.005643 2.402445 5.564053 5.259500 6.459100 8.395193 6.163951 4.548952 7.426063 3.278733 5.587629 8.320185 1.401438 6.470423 7.693902 0.000000 4.008899 1.754498 4.006148 2.411096 5.574813 4.646505 5.565778 7.304972 5.084322 4.495848 6.530024 3.225936 5.111693 7.541476 1.401211 5.126778 6.878619 2.393096 0.000000 8.388777 5.126087 9.940118 5.726938 4.359665 4.295374 2.190408 1.385326 4.282402 5.693543 5.168239 6.207170 3.598151 4.889089 6.484008 1.365067 2.150044 7.714772 6.331039 0.000000 2.715431 4.537262 2.719074 3.680579 6.876211 6.526252 7.610161 9.434649 7.313511 5.875461 8.624535 4.520982 6.859314 9.582307 2.442482 7.450112 8.846233 1.389879 2.782799 8.640092 0.000000 4.536208 2.712302 2.720407 3.686736 6.885812 6.035574 6.857021 8.464705 6.415218 5.833669 7.853656 4.481930 6.472061 8.903826 2.442935 6.300341 8.136820 2.783844 1.389862 7.411697 2.429965 0.000000 4.000395 3.998729 1.759222 4.151458 7.427182 6.828109 7.757587 9.442438 7.394888 6.393263 8.786762 4.985329 7.212750 9.816143 2.793163 7.352251 9.018451 2.385874 2.385284 8.483035 1.389404 1.389463 0.000000 6.385631 3.511196 8.403939 3.642945 4.362381 2.082132 3.735607 5.551699 1.091665 2.615902 2.168862 2.856129 3.297209 3.499943 4.479478 3.799461 4.909207 5.751288 4.530121 4.971788 6.803364 5.790720 6.794216 0.000000 7.219639 3.936452 9.209378 4.308722 3.903907 2.109839 2.461070 3.913373 1.086623 3.395368 2.154993 3.984936 2.683314 2.800760 5.247381 2.421702 3.447412 6.590310 5.222614 3.384365 7.662375 6.504492 7.599780 1.749516 0.000000 4.165951 5.117920 8.423376 2.631244 2.317525 2.092859 3.906261 6.055641 3.384341 1.087680 3.966239 2.144557 2.474505 4.420886 3.926785 4.821819 4.884733 4.586269 4.988186 6.017090 5.969563 6.288394 6.676755 3.663134 4.190032 0.000000 5.192754 5.074881 8.822744 3.336157 3.597913 2.103425 4.418761 6.536092 2.623342 1.091872 2.861739 2.131868 3.196264 3.773042 4.480784 5.163514 5.456471 5.315269 5.260703 6.382349 6.600985 6.555987 7.113115 2.643037 3.675369 1.763073 0.000000 8.482133 5.785795 10.820695 5.853235 5.355025 3.417602 4.480042 5.723903 2.124861 4.128858 1.095727 4.951526 4.325725 2.163167 6.843456 4.789565 5.134506 8.075179 6.944647 5.531121 9.190432 8.198450 9.219949 2.425950 2.454084 4.966562 3.702290 0.000000 7.396132 5.933512 10.490538 5.127640 4.549901 2.776224 4.485296 6.151221 2.167730 2.966047 1.094818 4.038345 3.794001 2.163257 6.251967 5.169366 5.231005 7.307641 6.690962 6.116846 8.533074 8.002467 8.814766 2.503362 3.060675 3.659086 2.265818 1.753459 0.000000 4.364875 2.932279 6.572272 2.083599 4.500768 2.753055 4.750159 6.854201 2.993415 2.176627 4.083624 1.093250 3.862232 5.313336 2.625079 4.851936 6.084861 3.695143 3.004243 6.203723 4.738445 4.212797 4.923619 2.285676 3.684539 3.068155 2.508131 4.553677 3.940646 0.000000 3.111134 4.307268 6.659918 2.090271 4.458751 3.411396 5.505115 7.715127 4.169661 2.145189 5.001156 1.094296 4.286088 6.029805 2.682643 5.922801 6.748640 3.137624 3.703906 7.274846 4.340769 4.771851 5.007505 3.742847 5.009434 2.466855 2.447413 5.684471 4.568466 1.780465 0.000000 9.276197 7.548470 12.490548 6.905949 5.080071 4.085152 4.571205 5.421564 3.506342 4.815769 2.171689 6.126683 4.419915 1.093727 8.138157 5.399564 4.641580 9.256228 8.533591 5.840579 10.529071 9.889612 10.788548 4.322190 3.785751 5.197242 4.401445 2.494716 2.502216 6.141849 6.779919 0.000000 8.900360 6.513352 11.671397 6.261713 4.367526 3.440956 3.171189 3.767609 2.814198 4.620052 2.179068 5.794883 3.500874 1.094481 7.434476 3.818793 3.177270 8.660679 7.665630 4.112867 9.874899 9.001147 10.000930 3.798826 2.611645 5.063030 4.583335 2.530455 3.079919 5.764920 6.660647 1.768935 0.000000 7.882771 6.668625 11.385663 5.606270 3.348880 2.823398 3.208533 4.418165 2.864704 3.626712 2.182648 5.048139 2.841052 1.094047 6.911748 4.316593 3.358673 7.965316 7.457508 4.903165 9.282766 8.844162 9.647864 3.863585 3.212729 3.794336 3.526035 3.082168 2.524986 5.306468 5.744360 1.762261 1.770120 0.000000 6.644033 2.926368 7.943864 3.816936 3.830255 3.024528 2.160282 3.318811 3.058775 4.212406 4.424269 4.312688 2.858275 4.802414 4.433602 1.076381 3.240731 5.754364 4.174965 2.238979 6.645285 5.314709 6.434400 3.365040 2.365379 4.749518 4.979932 4.815460 5.197645 4.169973 5.394464 5.869306 4.407758 4.852221 0.000000 8.151508 6.830662 11.335644 5.951856 2.864145 3.871041 2.143555 2.140383 4.399371 5.012654 4.645075 6.148251 2.765535 3.674965 7.134063 3.244660 1.078587 8.146665 7.590208 3.204565 9.369415 8.883136 9.674900 5.437911 4.112808 4.877231 5.536712 5.422310 5.292372 6.560242 7.005929 4.435684 3.265966 3.066913 4.219168 0.000000 9.110574 5.405112 10.125921 6.450010 5.394586 5.230209 3.246486 2.157822 5.077220 6.615257 5.984188 6.991448 4.624802 5.771127 7.050705 2.198742 3.175049 8.287907 6.707669 1.079277 9.091149 7.655488 8.787121 5.648175 4.090961 6.996950 7.302405 6.205982 6.974947 6.885679 8.071922 6.679829 4.919933 5.891029 2.756716 4.193224 0.000000 2.857090 5.618572 2.866626 4.552064 7.598026 7.410671 8.516763 10.344568 8.270275 6.652055 9.533501 5.339716 7.702998 10.467202 3.419797 8.427079 9.717241 2.152053 3.864113 9.603931 1.081317 3.410425 2.156884 7.776529 8.665801 6.631580 7.343243 10.135103 9.374665 5.643646 5.001055 11.393211 10.804224 10.109413 7.662195 10.181029 10.071406 0.000000 5.617617 2.848372 2.871462 4.559511 7.611308 6.630982 7.293236 8.729139 6.820415 6.585081 8.267301 5.279965 7.082139 9.343349 3.419483 6.554840 8.545821 3.865255 2.151127 7.566613 3.411477 1.081421 2.158528 6.152656 6.782279 7.133178 7.270172 8.492609 8.503548 4.848028 5.653719 10.326035 9.352177 9.384694 5.521016 9.374311 7.667289 4.306741 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3603603 0.1042286 0.0955571 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 626 RedAO= T EigKep= 1.01D-06 NBF= 626 NBsUse= 625 1.00D-06 EigRej= 5.81D-07 NBFU= 625 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= 627 627 627 627 627 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91200584649 -2276.91200584679 -0.000000000302 -2276.91200585 2 2.269881286376e+03 -1.014367347684e+04 3.208741849882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12078 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.12D-14 1.00D-09 XBig12= 2.55D+02 6.67D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.12D-14 1.00D-09 XBig12= 4.46D+01 1.36D+00. 117 vectors produced by pass 2 Test12= 5.12D-14 1.00D-09 XBig12= 3.76D-01 5.48D-02. 117 vectors produced by pass 3 Test12= 5.12D-14 1.00D-09 XBig12= 1.88D-03 2.72D-03. 117 vectors produced by pass 4 Test12= 5.12D-14 1.00D-09 XBig12= 6.75D-06 2.68D-04. 107 vectors produced by pass 5 Test12= 5.12D-14 1.00D-09 XBig12= 1.63D-08 1.22D-05. 57 vectors produced by pass 6 Test12= 5.12D-14 1.00D-09 XBig12= 3.20D-11 4.13D-07. 5 vectors produced by pass 7 Test12= 5.12D-14 1.00D-09 XBig12= 5.24D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 754 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.032 0.608 335.465 -3.992 -28.040 262.375 387.718 -0.269 382.318 -7.238 -43.485 302.052 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT110030.200S Fri Dec 10 08:28:24 2021 -1.19689892e+00 8.85641320e-01 3.50178349e+00 3.61032287e+02 6.08480220e-01 3.35464553e+02 -3.99152006e+00 -2.80402306e+01 2.62374711e+02 -2.7002 0.0006 0.0012 0.0020 7.3472 12.9609 23.8967 29.0981 33.2438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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0.000002253 -0.000005154 0.000000989 -0.000002481 -0.000001606 0.000001189 0.000000484 -0.000004386 0.000000527 -0.000001954 0.000003648 -0.000000191 0.000000180 -0.000000237 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF791/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prochloraz CONF791 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.1908608284 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492472783 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.439136 0.000000 5.424157 5.421985 0.000000 2.968239 2.993123 5.910478 0.000000 5.344825 5.378829 9.147964 3.485580 0.000000 5.488336 4.051217 8.562993 2.864698 2.293153 0.000000 6.808497 4.693668 9.404433 4.218115 2.288832 2.365249 0.000000 8.815431 6.237317 10.969417 6.302270 4.121294 4.524490 2.218534 0.000000 6.632498 4.060343 9.057889 3.853996 3.634807 1.478199 2.870725 4.662875 0.000000 4.502583 4.389896 8.138182 2.391949 2.778644 1.469176 3.710150 5.908654 2.503173 0.000000 7.683044 5.543213 10.454788 5.129869 4.335509 2.511081 3.755958 5.242788 1.533405 3.226706 0.000000 3.583794 3.483096 6.706082 1.449834 3.768421 2.474492 4.507291 6.700483 3.230388 1.516463 4.262826 0.000000 5.699059 4.582258 8.937171 3.271602 1.225162 1.349642 1.439275 3.590452 2.511477 2.415103 3.387225 3.391176 0.000000 8.419837 6.553987 11.519807 5.940466 4.155087 3.084912 3.516448 4.571401 2.563070 3.996991 1.528933 5.279325 3.385654 0.000000 2.720150 2.726136 4.552382 1.359372 4.751144 4.117249 5.292524 7.236485 4.897117 3.652635 6.244714 2.375150 4.529302 7.168055 0.000000 7.155569 3.982596 8.890429 4.404841 3.464939 3.075791 1.388550 2.259464 3.188227 4.425468 4.320061 4.850094 2.544667 4.346348 5.205370 0.000000 7.921764 5.987725 10.640161 5.503311 2.923464 3.541312 1.370992 1.312193 3.935584 4.843675 4.453506 5.795574 2.485933 3.739510 6.588701 2.217152 0.000000 1.752366 4.013789 4.005643 2.402445 5.564053 5.259500 6.459100 8.395193 6.163951 4.548952 7.426063 3.278733 5.587629 8.320185 1.401438 6.470423 7.693902 0.000000 4.008899 1.754498 4.006148 2.411096 5.574813 4.646505 5.565778 7.304972 5.084322 4.495848 6.530024 3.225936 5.111693 7.541476 1.401211 5.126778 6.878619 2.393096 0.000000 8.388777 5.126087 9.940118 5.726938 4.359665 4.295374 2.190408 1.385326 4.282402 5.693543 5.168239 6.207170 3.598151 4.889089 6.484008 1.365067 2.150044 7.714772 6.331039 0.000000 2.715431 4.537262 2.719074 3.680579 6.876211 6.526252 7.610161 9.434649 7.313511 5.875461 8.624535 4.520982 6.859314 9.582307 2.442482 7.450112 8.846233 1.389879 2.782799 8.640092 0.000000 4.536208 2.712302 2.720407 3.686736 6.885812 6.035574 6.857021 8.464705 6.415218 5.833669 7.853656 4.481930 6.472061 8.903826 2.442935 6.300341 8.136820 2.783844 1.389862 7.411697 2.429965 0.000000 4.000395 3.998729 1.759222 4.151458 7.427182 6.828109 7.757587 9.442438 7.394888 6.393263 8.786762 4.985329 7.212750 9.816143 2.793163 7.352251 9.018451 2.385874 2.385284 8.483035 1.389404 1.389463 0.000000 6.385631 3.511196 8.403939 3.642945 4.362381 2.082132 3.735607 5.551699 1.091665 2.615902 2.168862 2.856129 3.297209 3.499943 4.479478 3.799461 4.909207 5.751288 4.530121 4.971788 6.803364 5.790720 6.794216 0.000000 7.219639 3.936452 9.209378 4.308722 3.903907 2.109839 2.461070 3.913373 1.086623 3.395368 2.154993 3.984936 2.683314 2.800760 5.247381 2.421702 3.447412 6.590310 5.222614 3.384365 7.662375 6.504492 7.599780 1.749516 0.000000 4.165951 5.117920 8.423376 2.631244 2.317525 2.092859 3.906261 6.055641 3.384341 1.087680 3.966239 2.144557 2.474505 4.420886 3.926785 4.821819 4.884733 4.586269 4.988186 6.017090 5.969563 6.288394 6.676755 3.663134 4.190032 0.000000 5.192754 5.074881 8.822744 3.336157 3.597913 2.103425 4.418761 6.536092 2.623342 1.091872 2.861739 2.131868 3.196264 3.773042 4.480784 5.163514 5.456471 5.315269 5.260703 6.382349 6.600985 6.555987 7.113115 2.643037 3.675369 1.763073 0.000000 8.482133 5.785795 10.820695 5.853235 5.355025 3.417602 4.480042 5.723903 2.124861 4.128858 1.095727 4.951526 4.325725 2.163167 6.843456 4.789565 5.134506 8.075179 6.944647 5.531121 9.190432 8.198450 9.219949 2.425950 2.454084 4.966562 3.702290 0.000000 7.396132 5.933512 10.490538 5.127640 4.549901 2.776224 4.485296 6.151221 2.167730 2.966047 1.094818 4.038345 3.794001 2.163257 6.251967 5.169366 5.231005 7.307641 6.690962 6.116846 8.533074 8.002467 8.814766 2.503362 3.060675 3.659086 2.265818 1.753459 0.000000 4.364875 2.932279 6.572272 2.083599 4.500768 2.753055 4.750159 6.854201 2.993415 2.176627 4.083624 1.093250 3.862232 5.313336 2.625079 4.851936 6.084861 3.695143 3.004243 6.203723 4.738445 4.212797 4.923619 2.285676 3.684539 3.068155 2.508131 4.553677 3.940646 0.000000 3.111134 4.307268 6.659918 2.090271 4.458751 3.411396 5.505115 7.715127 4.169661 2.145189 5.001156 1.094296 4.286088 6.029805 2.682643 5.922801 6.748640 3.137624 3.703906 7.274846 4.340769 4.771851 5.007505 3.742847 5.009434 2.466855 2.447413 5.684471 4.568466 1.780465 0.000000 9.276197 7.548470 12.490548 6.905949 5.080071 4.085152 4.571205 5.421564 3.506342 4.815769 2.171689 6.126683 4.419915 1.093727 8.138157 5.399564 4.641580 9.256228 8.533591 5.840579 10.529071 9.889612 10.788548 4.322190 3.785751 5.197242 4.401445 2.494716 2.502216 6.141849 6.779919 0.000000 8.900360 6.513352 11.671397 6.261713 4.367526 3.440956 3.171189 3.767609 2.814198 4.620052 2.179068 5.794883 3.500874 1.094481 7.434476 3.818793 3.177270 8.660679 7.665630 4.112867 9.874899 9.001147 10.000930 3.798826 2.611645 5.063030 4.583335 2.530455 3.079919 5.764920 6.660647 1.768935 0.000000 7.882771 6.668625 11.385663 5.606270 3.348880 2.823398 3.208533 4.418165 2.864704 3.626712 2.182648 5.048139 2.841052 1.094047 6.911748 4.316593 3.358673 7.965316 7.457508 4.903165 9.282766 8.844162 9.647864 3.863585 3.212729 3.794336 3.526035 3.082168 2.524986 5.306468 5.744360 1.762261 1.770120 0.000000 6.644033 2.926368 7.943864 3.816936 3.830255 3.024528 2.160282 3.318811 3.058775 4.212406 4.424269 4.312688 2.858275 4.802414 4.433602 1.076381 3.240731 5.754364 4.174965 2.238979 6.645285 5.314709 6.434400 3.365040 2.365379 4.749518 4.979932 4.815460 5.197645 4.169973 5.394464 5.869306 4.407758 4.852221 0.000000 8.151508 6.830662 11.335644 5.951856 2.864145 3.871041 2.143555 2.140383 4.399371 5.012654 4.645075 6.148251 2.765535 3.674965 7.134063 3.244660 1.078587 8.146665 7.590208 3.204565 9.369415 8.883136 9.674900 5.437911 4.112808 4.877231 5.536712 5.422310 5.292372 6.560242 7.005929 4.435684 3.265966 3.066913 4.219168 0.000000 9.110574 5.405112 10.125921 6.450010 5.394586 5.230209 3.246486 2.157822 5.077220 6.615257 5.984188 6.991448 4.624802 5.771127 7.050705 2.198742 3.175049 8.287907 6.707669 1.079277 9.091149 7.655488 8.787121 5.648175 4.090961 6.996950 7.302405 6.205982 6.974947 6.885679 8.071922 6.679829 4.919933 5.891029 2.756716 4.193224 0.000000 2.857090 5.618572 2.866626 4.552064 7.598026 7.410671 8.516763 10.344568 8.270275 6.652055 9.533501 5.339716 7.702998 10.467202 3.419797 8.427079 9.717241 2.152053 3.864113 9.603931 1.081317 3.410425 2.156884 7.776529 8.665801 6.631580 7.343243 10.135103 9.374665 5.643646 5.001055 11.393211 10.804224 10.109413 7.662195 10.181029 10.071406 0.000000 5.617617 2.848372 2.871462 4.559511 7.611308 6.630982 7.293236 8.729139 6.820415 6.585081 8.267301 5.279965 7.082139 9.343349 3.419483 6.554840 8.545821 3.865255 2.151127 7.566613 3.411477 1.081421 2.158528 6.152656 6.782279 7.133178 7.270172 8.492609 8.503548 4.848028 5.653719 10.326035 9.352177 9.384694 5.521016 9.374311 7.667289 4.306741 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3603603 0.1042286 0.0955571 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 626 RedAO= T EigKep= 1.01D-06 NBF= 626 NBsUse= 625 1.00D-06 EigRej= 5.81D-07 NBFU= 625 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= 627 627 627 627 627 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91200584668 -2276.91200584669 -0.000000000008 -2276.91200585 2 2.269881286342e+03 -1.014367347664e+04 3.208741849718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1632.200S Fri Dec 10 08:29:37 2021 GINC-CIBELES2-316 PAULAPLA 10-Dec-2021 0 Wavefunction prochloraz CONF791 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9120058 RMSD=2.561e-10 Dipole=0.9528915,-1.6169359,3.3101256 Quadrupole=-4.131687,3.7086131,0.4230739,13.216663,-15.3827126,1.9184046 PG=C01 [X(C15H16Cl3N3O2)] 0 2.212257235 -2.7875298224 -1.670673358 0 0.913808839 1.4585882362 1.4707768884 0 6.1131876198 0.3741812165 0.3806209469 0 0.3815816377 -0.9059545057 -0.2854854587 0 -2.6776933909 -0.6461766507 -1.9355227383 0 -2.3957294862 -0.5857614284 0.3394274638 0 -3.1634163639 1.3092624816 -0.84966623 0 -4.3600933686 3.082833039 -1.4364394691 0 -2.8445599891 -0.0676036438 1.649059839 0 -1.7057430749 -1.8827386085 0.3551297375 0 -4.1311031819 -0.7362424854 2.1481184763 0 -0.2413441422 -1.7411015554 0.7227360253 0 -2.7267437203 -0.0621347874 -0.8596460331 0 -5.3417385211 -0.484012227 1.2490199605 0 1.699070252 -0.63632422 -0.0869530096 0 -2.5110488143 2.415785451 -0.3223204758 0 -4.2602903096 1.7774999004 -1.5258612216 0 2.6936171626 -1.4097369011 -0.7007422727 0 2.1192415829 0.4572216651 0.6818158799 0 -3.2638916523 3.4918712055 -0.6947125979 0 4.0452790602 -1.1137345256 -0.5697612158 0 3.4621352249 0.7806280377 0.8359648084 0 4.4072522473 -0.0167933283 0.202338941 0 -2.0319571669 -0.2331695628 2.3589877949 0 -2.9949025365 1.0067731825 1.5869229485 0 -1.7960659118 -2.3430376079 -0.6262032716 0 -2.1839766825 -2.5422936681 1.0820854613 0 -4.3223507208 -0.3395680503 3.1514591524 0 -3.9718509019 -1.8128126839 2.2675372862 0 -0.1081605783 -1.2798444505 1.7049277625 0 0.2303331449 -2.7285161114 0.7267519559 0 -6.2405258613 -0.9400955139 1.673765 0 -5.5320849751 0.5873548614 1.131419479 0 -5.1987987805 -0.9126378488 0.2526331417 0 -1.5855396403 2.3257773458 0.219829547 0 -4.9371234192 1.1111014022 -2.0368991542 0 -3.0782939784 4.5339480497 -0.4838374461 0 4.7923141921 -1.723523112 -1.0589889533 0 3.7564687825 1.6344127975 1.4308519037 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF791/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum prochloraz CONF791 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.1908608284 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492472783 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.439136 0.000000 5.424157 5.421985 0.000000 2.968239 2.993123 5.910478 0.000000 5.344825 5.378829 9.147964 3.485580 0.000000 5.488336 4.051217 8.562993 2.864698 2.293153 0.000000 6.808497 4.693668 9.404433 4.218115 2.288832 2.365249 0.000000 8.815431 6.237317 10.969417 6.302270 4.121294 4.524490 2.218534 0.000000 6.632498 4.060343 9.057889 3.853996 3.634807 1.478199 2.870725 4.662875 0.000000 4.502583 4.389896 8.138182 2.391949 2.778644 1.469176 3.710150 5.908654 2.503173 0.000000 7.683044 5.543213 10.454788 5.129869 4.335509 2.511081 3.755958 5.242788 1.533405 3.226706 0.000000 3.583794 3.483096 6.706082 1.449834 3.768421 2.474492 4.507291 6.700483 3.230388 1.516463 4.262826 0.000000 5.699059 4.582258 8.937171 3.271602 1.225162 1.349642 1.439275 3.590452 2.511477 2.415103 3.387225 3.391176 0.000000 8.419837 6.553987 11.519807 5.940466 4.155087 3.084912 3.516448 4.571401 2.563070 3.996991 1.528933 5.279325 3.385654 0.000000 2.720150 2.726136 4.552382 1.359372 4.751144 4.117249 5.292524 7.236485 4.897117 3.652635 6.244714 2.375150 4.529302 7.168055 0.000000 7.155569 3.982596 8.890429 4.404841 3.464939 3.075791 1.388550 2.259464 3.188227 4.425468 4.320061 4.850094 2.544667 4.346348 5.205370 0.000000 7.921764 5.987725 10.640161 5.503311 2.923464 3.541312 1.370992 1.312193 3.935584 4.843675 4.453506 5.795574 2.485933 3.739510 6.588701 2.217152 0.000000 1.752366 4.013789 4.005643 2.402445 5.564053 5.259500 6.459100 8.395193 6.163951 4.548952 7.426063 3.278733 5.587629 8.320185 1.401438 6.470423 7.693902 0.000000 4.008899 1.754498 4.006148 2.411096 5.574813 4.646505 5.565778 7.304972 5.084322 4.495848 6.530024 3.225936 5.111693 7.541476 1.401211 5.126778 6.878619 2.393096 0.000000 8.388777 5.126087 9.940118 5.726938 4.359665 4.295374 2.190408 1.385326 4.282402 5.693543 5.168239 6.207170 3.598151 4.889089 6.484008 1.365067 2.150044 7.714772 6.331039 0.000000 2.715431 4.537262 2.719074 3.680579 6.876211 6.526252 7.610161 9.434649 7.313511 5.875461 8.624535 4.520982 6.859314 9.582307 2.442482 7.450112 8.846233 1.389879 2.782799 8.640092 0.000000 4.536208 2.712302 2.720407 3.686736 6.885812 6.035574 6.857021 8.464705 6.415218 5.833669 7.853656 4.481930 6.472061 8.903826 2.442935 6.300341 8.136820 2.783844 1.389862 7.411697 2.429965 0.000000 4.000395 3.998729 1.759222 4.151458 7.427182 6.828109 7.757587 9.442438 7.394888 6.393263 8.786762 4.985329 7.212750 9.816143 2.793163 7.352251 9.018451 2.385874 2.385284 8.483035 1.389404 1.389463 0.000000 6.385631 3.511196 8.403939 3.642945 4.362381 2.082132 3.735607 5.551699 1.091665 2.615902 2.168862 2.856129 3.297209 3.499943 4.479478 3.799461 4.909207 5.751288 4.530121 4.971788 6.803364 5.790720 6.794216 0.000000 7.219639 3.936452 9.209378 4.308722 3.903907 2.109839 2.461070 3.913373 1.086623 3.395368 2.154993 3.984936 2.683314 2.800760 5.247381 2.421702 3.447412 6.590310 5.222614 3.384365 7.662375 6.504492 7.599780 1.749516 0.000000 4.165951 5.117920 8.423376 2.631244 2.317525 2.092859 3.906261 6.055641 3.384341 1.087680 3.966239 2.144557 2.474505 4.420886 3.926785 4.821819 4.884733 4.586269 4.988186 6.017090 5.969563 6.288394 6.676755 3.663134 4.190032 0.000000 5.192754 5.074881 8.822744 3.336157 3.597913 2.103425 4.418761 6.536092 2.623342 1.091872 2.861739 2.131868 3.196264 3.773042 4.480784 5.163514 5.456471 5.315269 5.260703 6.382349 6.600985 6.555987 7.113115 2.643037 3.675369 1.763073 0.000000 8.482133 5.785795 10.820695 5.853235 5.355025 3.417602 4.480042 5.723903 2.124861 4.128858 1.095727 4.951526 4.325725 2.163167 6.843456 4.789565 5.134506 8.075179 6.944647 5.531121 9.190432 8.198450 9.219949 2.425950 2.454084 4.966562 3.702290 0.000000 7.396132 5.933512 10.490538 5.127640 4.549901 2.776224 4.485296 6.151221 2.167730 2.966047 1.094818 4.038345 3.794001 2.163257 6.251967 5.169366 5.231005 7.307641 6.690962 6.116846 8.533074 8.002467 8.814766 2.503362 3.060675 3.659086 2.265818 1.753459 0.000000 4.364875 2.932279 6.572272 2.083599 4.500768 2.753055 4.750159 6.854201 2.993415 2.176627 4.083624 1.093250 3.862232 5.313336 2.625079 4.851936 6.084861 3.695143 3.004243 6.203723 4.738445 4.212797 4.923619 2.285676 3.684539 3.068155 2.508131 4.553677 3.940646 0.000000 3.111134 4.307268 6.659918 2.090271 4.458751 3.411396 5.505115 7.715127 4.169661 2.145189 5.001156 1.094296 4.286088 6.029805 2.682643 5.922801 6.748640 3.137624 3.703906 7.274846 4.340769 4.771851 5.007505 3.742847 5.009434 2.466855 2.447413 5.684471 4.568466 1.780465 0.000000 9.276197 7.548470 12.490548 6.905949 5.080071 4.085152 4.571205 5.421564 3.506342 4.815769 2.171689 6.126683 4.419915 1.093727 8.138157 5.399564 4.641580 9.256228 8.533591 5.840579 10.529071 9.889612 10.788548 4.322190 3.785751 5.197242 4.401445 2.494716 2.502216 6.141849 6.779919 0.000000 8.900360 6.513352 11.671397 6.261713 4.367526 3.440956 3.171189 3.767609 2.814198 4.620052 2.179068 5.794883 3.500874 1.094481 7.434476 3.818793 3.177270 8.660679 7.665630 4.112867 9.874899 9.001147 10.000930 3.798826 2.611645 5.063030 4.583335 2.530455 3.079919 5.764920 6.660647 1.768935 0.000000 7.882771 6.668625 11.385663 5.606270 3.348880 2.823398 3.208533 4.418165 2.864704 3.626712 2.182648 5.048139 2.841052 1.094047 6.911748 4.316593 3.358673 7.965316 7.457508 4.903165 9.282766 8.844162 9.647864 3.863585 3.212729 3.794336 3.526035 3.082168 2.524986 5.306468 5.744360 1.762261 1.770120 0.000000 6.644033 2.926368 7.943864 3.816936 3.830255 3.024528 2.160282 3.318811 3.058775 4.212406 4.424269 4.312688 2.858275 4.802414 4.433602 1.076381 3.240731 5.754364 4.174965 2.238979 6.645285 5.314709 6.434400 3.365040 2.365379 4.749518 4.979932 4.815460 5.197645 4.169973 5.394464 5.869306 4.407758 4.852221 0.000000 8.151508 6.830662 11.335644 5.951856 2.864145 3.871041 2.143555 2.140383 4.399371 5.012654 4.645075 6.148251 2.765535 3.674965 7.134063 3.244660 1.078587 8.146665 7.590208 3.204565 9.369415 8.883136 9.674900 5.437911 4.112808 4.877231 5.536712 5.422310 5.292372 6.560242 7.005929 4.435684 3.265966 3.066913 4.219168 0.000000 9.110574 5.405112 10.125921 6.450010 5.394586 5.230209 3.246486 2.157822 5.077220 6.615257 5.984188 6.991448 4.624802 5.771127 7.050705 2.198742 3.175049 8.287907 6.707669 1.079277 9.091149 7.655488 8.787121 5.648175 4.090961 6.996950 7.302405 6.205982 6.974947 6.885679 8.071922 6.679829 4.919933 5.891029 2.756716 4.193224 0.000000 2.857090 5.618572 2.866626 4.552064 7.598026 7.410671 8.516763 10.344568 8.270275 6.652055 9.533501 5.339716 7.702998 10.467202 3.419797 8.427079 9.717241 2.152053 3.864113 9.603931 1.081317 3.410425 2.156884 7.776529 8.665801 6.631580 7.343243 10.135103 9.374665 5.643646 5.001055 11.393211 10.804224 10.109413 7.662195 10.181029 10.071406 0.000000 5.617617 2.848372 2.871462 4.559511 7.611308 6.630982 7.293236 8.729139 6.820415 6.585081 8.267301 5.279965 7.082139 9.343349 3.419483 6.554840 8.545821 3.865255 2.151127 7.566613 3.411477 1.081421 2.158528 6.152656 6.782279 7.133178 7.270172 8.492609 8.503548 4.848028 5.653719 10.326035 9.352177 9.384694 5.521016 9.374311 7.667289 4.306741 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3603603 0.1042286 0.0955571 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 626 RedAO= T EigKep= 1.01D-06 NBF= 626 NBsUse= 625 1.00D-06 EigRej= 5.81D-07 NBFU= 625 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= 627 627 627 627 627 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91200584668 -2276.91200584661 0.000000000069 -2276.91200585 2 2.269881286342e+03 -1.014367347664e+04 3.208741849718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8442 255.94 0.0169 0.000 94 99 0.38709 95 98 0.16293 96 98 0.56291 -2276.73398446 2 Singlet-A 5.0037 247.78 0.0001 0.000 97 98 0.70478 3 Singlet-A 5.1715 239.75 0.0072 0.000 97 99 0.68613 97 101 -0.15093 4 Singlet-A 5.2458 236.35 0.0001 0.000 95 100 0.19336 96 100 0.66503 5 Singlet-A 5.2775 234.93 0.0707 0.000 93 101 0.10042 97 99 0.16580 97 100 -0.19107 97 101 0.63389 6 Singlet-A 5.3997 229.61 0.0241 0.000 94 98 -0.24342 95 98 0.45613 96 98 -0.16211 96 99 0.43950 7 Singlet-A 5.4160 228.92 0.0250 0.000 94 98 0.29115 95 98 0.47148 96 98 -0.17872 96 99 -0.38341 8 Singlet-A 5.4274 228.44 0.0003 0.000 97 100 0.66198 97 101 0.19157 9 Singlet-A 5.5096 225.03 0.0003 0.000 94 100 0.68631 10 Singlet-A 5.5614 222.94 0.0168 0.000 94 98 -0.25231 95 99 0.64379 PT46425.400S Fri Dec 10 09:01:58 2021 GINC-CIBELES2-316 PAULAPLA 10-Dec-2021 0 Electronic spectrum prochloraz CONF791 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9120058 RMSD=2.455e-10 PG=C01 [X(C15H16Cl3N3O2)] 0 2.212257235 -2.7875298224 -1.670673358 0 0.913808839 1.4585882362 1.4707768884 0 6.1131876198 0.3741812165 0.3806209469 0 0.3815816377 -0.9059545057 -0.2854854587 0 -2.6776933909 -0.6461766507 -1.9355227383 0 -2.3957294862 -0.5857614284 0.3394274638 0 -3.1634163639 1.3092624816 -0.84966623 0 -4.3600933686 3.082833039 -1.4364394691 0 -2.8445599891 -0.0676036438 1.649059839 0 -1.7057430749 -1.8827386085 0.3551297375 0 -4.1311031819 -0.7362424854 2.1481184763 0 -0.2413441422 -1.7411015554 0.7227360253 0 -2.7267437203 -0.0621347874 -0.8596460331 0 -5.3417385211 -0.484012227 1.2490199605 0 1.699070252 -0.63632422 -0.0869530096 0 -2.5110488143 2.415785451 -0.3223204758 0 -4.2602903096 1.7774999004 -1.5258612216 0 2.6936171626 -1.4097369011 -0.7007422727 0 2.1192415829 0.4572216651 0.6818158799 0 -3.2638916523 3.4918712055 -0.6947125979 0 4.0452790602 -1.1137345256 -0.5697612158 0 3.4621352249 0.7806280377 0.8359648084 0 4.4072522473 -0.0167933283 0.202338941 0 -2.0319571669 -0.2331695628 2.3589877949 0 -2.9949025365 1.0067731825 1.5869229485 0 -1.7960659118 -2.3430376079 -0.6262032716 0 -2.1839766825 -2.5422936681 1.0820854613 0 -4.3223507208 -0.3395680503 3.1514591524 0 -3.9718509019 -1.8128126839 2.2675372862 0 -0.1081605783 -1.2798444505 1.7049277625 0 0.2303331449 -2.7285161114 0.7267519559 0 -6.2405258613 -0.9400955139 1.673765 0 -5.5320849751 0.5873548614 1.131419479 0 -5.1987987805 -0.9126378488 0.2526331417 0 -1.5855396403 2.3257773458 0.219829547 0 -4.9371234192 1.1111014022 -2.0368991542 0 -3.0782939784 4.5339480497 -0.4838374461 0 4.7923141921 -1.723523112 -1.0589889533 0 3.7564687825 1.6344127975 1.4308519037 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF791/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prochloraz CONF791 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1203 A 1065 A 1065 1561 1203 97 97 2388.1908608284 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492472783 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.439136 0.000000 5.424157 5.421985 0.000000 2.968239 2.993123 5.910478 0.000000 5.344825 5.378829 9.147964 3.485580 0.000000 5.488336 4.051217 8.562993 2.864698 2.293153 0.000000 6.808497 4.693668 9.404433 4.218115 2.288832 2.365249 0.000000 8.815431 6.237317 10.969417 6.302270 4.121294 4.524490 2.218534 0.000000 6.632498 4.060343 9.057889 3.853996 3.634807 1.478199 2.870725 4.662875 0.000000 4.502583 4.389896 8.138182 2.391949 2.778644 1.469176 3.710150 5.908654 2.503173 0.000000 7.683044 5.543213 10.454788 5.129869 4.335509 2.511081 3.755958 5.242788 1.533405 3.226706 0.000000 3.583794 3.483096 6.706082 1.449834 3.768421 2.474492 4.507291 6.700483 3.230388 1.516463 4.262826 0.000000 5.699059 4.582258 8.937171 3.271602 1.225162 1.349642 1.439275 3.590452 2.511477 2.415103 3.387225 3.391176 0.000000 8.419837 6.553987 11.519807 5.940466 4.155087 3.084912 3.516448 4.571401 2.563070 3.996991 1.528933 5.279325 3.385654 0.000000 2.720150 2.726136 4.552382 1.359372 4.751144 4.117249 5.292524 7.236485 4.897117 3.652635 6.244714 2.375150 4.529302 7.168055 0.000000 7.155569 3.982596 8.890429 4.404841 3.464939 3.075791 1.388550 2.259464 3.188227 4.425468 4.320061 4.850094 2.544667 4.346348 5.205370 0.000000 7.921764 5.987725 10.640161 5.503311 2.923464 3.541312 1.370992 1.312193 3.935584 4.843675 4.453506 5.795574 2.485933 3.739510 6.588701 2.217152 0.000000 1.752366 4.013789 4.005643 2.402445 5.564053 5.259500 6.459100 8.395193 6.163951 4.548952 7.426063 3.278733 5.587629 8.320185 1.401438 6.470423 7.693902 0.000000 4.008899 1.754498 4.006148 2.411096 5.574813 4.646505 5.565778 7.304972 5.084322 4.495848 6.530024 3.225936 5.111693 7.541476 1.401211 5.126778 6.878619 2.393096 0.000000 8.388777 5.126087 9.940118 5.726938 4.359665 4.295374 2.190408 1.385326 4.282402 5.693543 5.168239 6.207170 3.598151 4.889089 6.484008 1.365067 2.150044 7.714772 6.331039 0.000000 2.715431 4.537262 2.719074 3.680579 6.876211 6.526252 7.610161 9.434649 7.313511 5.875461 8.624535 4.520982 6.859314 9.582307 2.442482 7.450112 8.846233 1.389879 2.782799 8.640092 0.000000 4.536208 2.712302 2.720407 3.686736 6.885812 6.035574 6.857021 8.464705 6.415218 5.833669 7.853656 4.481930 6.472061 8.903826 2.442935 6.300341 8.136820 2.783844 1.389862 7.411697 2.429965 0.000000 4.000395 3.998729 1.759222 4.151458 7.427182 6.828109 7.757587 9.442438 7.394888 6.393263 8.786762 4.985329 7.212750 9.816143 2.793163 7.352251 9.018451 2.385874 2.385284 8.483035 1.389404 1.389463 0.000000 6.385631 3.511196 8.403939 3.642945 4.362381 2.082132 3.735607 5.551699 1.091665 2.615902 2.168862 2.856129 3.297209 3.499943 4.479478 3.799461 4.909207 5.751288 4.530121 4.971788 6.803364 5.790720 6.794216 0.000000 7.219639 3.936452 9.209378 4.308722 3.903907 2.109839 2.461070 3.913373 1.086623 3.395368 2.154993 3.984936 2.683314 2.800760 5.247381 2.421702 3.447412 6.590310 5.222614 3.384365 7.662375 6.504492 7.599780 1.749516 0.000000 4.165951 5.117920 8.423376 2.631244 2.317525 2.092859 3.906261 6.055641 3.384341 1.087680 3.966239 2.144557 2.474505 4.420886 3.926785 4.821819 4.884733 4.586269 4.988186 6.017090 5.969563 6.288394 6.676755 3.663134 4.190032 0.000000 5.192754 5.074881 8.822744 3.336157 3.597913 2.103425 4.418761 6.536092 2.623342 1.091872 2.861739 2.131868 3.196264 3.773042 4.480784 5.163514 5.456471 5.315269 5.260703 6.382349 6.600985 6.555987 7.113115 2.643037 3.675369 1.763073 0.000000 8.482133 5.785795 10.820695 5.853235 5.355025 3.417602 4.480042 5.723903 2.124861 4.128858 1.095727 4.951526 4.325725 2.163167 6.843456 4.789565 5.134506 8.075179 6.944647 5.531121 9.190432 8.198450 9.219949 2.425950 2.454084 4.966562 3.702290 0.000000 7.396132 5.933512 10.490538 5.127640 4.549901 2.776224 4.485296 6.151221 2.167730 2.966047 1.094818 4.038345 3.794001 2.163257 6.251967 5.169366 5.231005 7.307641 6.690962 6.116846 8.533074 8.002467 8.814766 2.503362 3.060675 3.659086 2.265818 1.753459 0.000000 4.364875 2.932279 6.572272 2.083599 4.500768 2.753055 4.750159 6.854201 2.993415 2.176627 4.083624 1.093250 3.862232 5.313336 2.625079 4.851936 6.084861 3.695143 3.004243 6.203723 4.738445 4.212797 4.923619 2.285676 3.684539 3.068155 2.508131 4.553677 3.940646 0.000000 3.111134 4.307268 6.659918 2.090271 4.458751 3.411396 5.505115 7.715127 4.169661 2.145189 5.001156 1.094296 4.286088 6.029805 2.682643 5.922801 6.748640 3.137624 3.703906 7.274846 4.340769 4.771851 5.007505 3.742847 5.009434 2.466855 2.447413 5.684471 4.568466 1.780465 0.000000 9.276197 7.548470 12.490548 6.905949 5.080071 4.085152 4.571205 5.421564 3.506342 4.815769 2.171689 6.126683 4.419915 1.093727 8.138157 5.399564 4.641580 9.256228 8.533591 5.840579 10.529071 9.889612 10.788548 4.322190 3.785751 5.197242 4.401445 2.494716 2.502216 6.141849 6.779919 0.000000 8.900360 6.513352 11.671397 6.261713 4.367526 3.440956 3.171189 3.767609 2.814198 4.620052 2.179068 5.794883 3.500874 1.094481 7.434476 3.818793 3.177270 8.660679 7.665630 4.112867 9.874899 9.001147 10.000930 3.798826 2.611645 5.063030 4.583335 2.530455 3.079919 5.764920 6.660647 1.768935 0.000000 7.882771 6.668625 11.385663 5.606270 3.348880 2.823398 3.208533 4.418165 2.864704 3.626712 2.182648 5.048139 2.841052 1.094047 6.911748 4.316593 3.358673 7.965316 7.457508 4.903165 9.282766 8.844162 9.647864 3.863585 3.212729 3.794336 3.526035 3.082168 2.524986 5.306468 5.744360 1.762261 1.770120 0.000000 6.644033 2.926368 7.943864 3.816936 3.830255 3.024528 2.160282 3.318811 3.058775 4.212406 4.424269 4.312688 2.858275 4.802414 4.433602 1.076381 3.240731 5.754364 4.174965 2.238979 6.645285 5.314709 6.434400 3.365040 2.365379 4.749518 4.979932 4.815460 5.197645 4.169973 5.394464 5.869306 4.407758 4.852221 0.000000 8.151508 6.830662 11.335644 5.951856 2.864145 3.871041 2.143555 2.140383 4.399371 5.012654 4.645075 6.148251 2.765535 3.674965 7.134063 3.244660 1.078587 8.146665 7.590208 3.204565 9.369415 8.883136 9.674900 5.437911 4.112808 4.877231 5.536712 5.422310 5.292372 6.560242 7.005929 4.435684 3.265966 3.066913 4.219168 0.000000 9.110574 5.405112 10.125921 6.450010 5.394586 5.230209 3.246486 2.157822 5.077220 6.615257 5.984188 6.991448 4.624802 5.771127 7.050705 2.198742 3.175049 8.287907 6.707669 1.079277 9.091149 7.655488 8.787121 5.648175 4.090961 6.996950 7.302405 6.205982 6.974947 6.885679 8.071922 6.679829 4.919933 5.891029 2.756716 4.193224 0.000000 2.857090 5.618572 2.866626 4.552064 7.598026 7.410671 8.516763 10.344568 8.270275 6.652055 9.533501 5.339716 7.702998 10.467202 3.419797 8.427079 9.717241 2.152053 3.864113 9.603931 1.081317 3.410425 2.156884 7.776529 8.665801 6.631580 7.343243 10.135103 9.374665 5.643646 5.001055 11.393211 10.804224 10.109413 7.662195 10.181029 10.071406 0.000000 5.617617 2.848372 2.871462 4.559511 7.611308 6.630982 7.293236 8.729139 6.820415 6.585081 8.267301 5.279965 7.082139 9.343349 3.419483 6.554840 8.545821 3.865255 2.151127 7.566613 3.411477 1.081421 2.158528 6.152656 6.782279 7.133178 7.270172 8.492609 8.503548 4.848028 5.653719 10.326035 9.352177 9.384694 5.521016 9.374311 7.667289 4.306741 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3603603 0.1042286 0.0955571 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1065 RedAO= T EigKep= 1.40D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.91D-07 NBFU= 1061 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1158 1158 1158 1158 1158 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91645403544 -2276.98898829956 -0.072534264125 -2276.98886502586 0.000123273702 -2276.98947787873 -0.000612852866 -2276.98953005068 -0.000052171954 -2276.98953439187 -0.000004341186 -2276.98953557624 -0.000001184379 -2276.98953559425 -0.000000018003 -2276.98953560135 -0.000000007099 -2276.98953560156 -0.000000000213 -2276.98953560176 -0.000000000206 -2276.98953560182 -0.000000000051 -2276.98953560 12 2.269564623752e+03 -1.014385924420e+04 3.209166750111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243798647 LenY= 4242350235 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT40982.900S Fri Dec 10 09:30:30 2021 GINC-CIBELES2-316 PAULAPLA 10-Dec-2021 0 Single Point prochlorazCONF791 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9895356 RMSD=3.857e-09 Dipole=0.9014696,-1.5819988,3.2366474 Quadrupole=-4.2094267,3.5792408,0.6301859,13.0505172,-15.220441,1.7851079 PG=C01 [X(C15H16Cl3N3O2)] 0 2.212257235 -2.7875298224 -1.670673358 0 0.913808839 1.4585882362 1.4707768884 0 6.1131876198 0.3741812165 0.3806209469 0 0.3815816377 -0.9059545057 -0.2854854587 0 -2.6776933909 -0.6461766507 -1.9355227383 0 -2.3957294862 -0.5857614284 0.3394274638 0 -3.1634163639 1.3092624816 -0.84966623 0 -4.3600933686 3.082833039 -1.4364394691 0 -2.8445599891 -0.0676036438 1.649059839 0 -1.7057430749 -1.8827386085 0.3551297375 0 -4.1311031819 -0.7362424854 2.1481184763 0 -0.2413441422 -1.7411015554 0.7227360253 0 -2.7267437203 -0.0621347874 -0.8596460331 0 -5.3417385211 -0.484012227 1.2490199605 0 1.699070252 -0.63632422 -0.0869530096 0 -2.5110488143 2.415785451 -0.3223204758 0 -4.2602903096 1.7774999004 -1.5258612216 0 2.6936171626 -1.4097369011 -0.7007422727 0 2.1192415829 0.4572216651 0.6818158799 0 -3.2638916523 3.4918712055 -0.6947125979 0 4.0452790602 -1.1137345256 -0.5697612158 0 3.4621352249 0.7806280377 0.8359648084 0 4.4072522473 -0.0167933283 0.202338941 0 -2.0319571669 -0.2331695628 2.3589877949 0 -2.9949025365 1.0067731825 1.5869229485 0 -1.7960659118 -2.3430376079 -0.6262032716 0 -2.1839766825 -2.5422936681 1.0820854613 0 -4.3223507208 -0.3395680503 3.1514591524 0 -3.9718509019 -1.8128126839 2.2675372862 0 -0.1081605783 -1.2798444505 1.7049277625 0 0.2303331449 -2.7285161114 0.7267519559 0 -6.2405258613 -0.9400955139 1.673765 0 -5.5320849751 0.5873548614 1.131419479 0 -5.1987987805 -0.9126378488 0.2526331417 0 -1.5855396403 2.3257773458 0.219829547 0 -4.9371234192 1.1111014022 -2.0368991542 0 -3.0782939784 4.5339480497 -0.4838374461 0 4.7923141921 -1.723523112 -1.0589889533 0 3.7564687825 1.6344127975 1.4308519037