Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF17 octanol EM64L-G16RevC.01 3-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6213,-.3095,.4897;2.6454,-.6084,-1.7133;.0811,-.8861,-.726;1.1382,1.0855,-.0771;1.091,1.8734,1.0033;1.1339,3.1061,-.8615;3.6255,-.9217,.5218;2.395,-1.0563,-.4058;1.1146,-.3585,.0608;4.7401,-1.7831,-.0846;4.1383,.512,.6516;3.2893,-1.479,1.906;1.1576,1.8369,-1.1856;-1.2166,-.7005,-.371;1.0968,3.0734,.4862;-2.1544,-1.2568,-1.2381;-1.6447,-.0226,.7644;-3.5063,-1.1414,-.9757;-3.0043,.0935,1.0254;-3.9268,-.4625,.1592;2.1331,-2.1248,-.4051;.9507,-.5581,1.1221;4.4156,-2.8129,-.2564;5.1087,-1.3827,-1.0312;5.5964,-1.8234,.591;5.1058,.5146,1.1587;3.4745,1.1432,1.2413;4.2835,.9849,-.3209;2.8632,-2.484,1.8493;2.587,-.8497,2.4558;4.1912,-1.5457,2.5171;3.1456,-1.2792,-2.1867;1.1763,1.4325,-2.1835;1.0703,3.9591,1.1016;-1.8197,-1.7864,-2.121;-.9567,.4318,1.4633;-4.2243,-1.5787,-1.6563;-3.3283,.6264,1.9091; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615745/Gau-6536.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615745/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/octanol/CONF17/op #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 triadimenol_RR CONF17 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7332 1.4046 0.9614 1.402 1.358 1.3381 1.4507 1.3394 1.3067 1.3101 1.3486 1.5468 1.5336 1.5282 1.5297 1.5311 1.1001 1.0923 1.0933 1.0918 1.0914 1.0924 1.0894 1.0911 1.093 1.0915 1.0915 1.0769 1.3931 1.39 1.0788 1.382 1.0826 1.3893 1.0809 1.3877 1.0816 1.3822 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.1821 120.4139 120.584 109.7775 129.5971 102.7726 102.9593 106.9889 113.545 109.6408 108.4623 108.237 109.7965 112.8742 106.7057 110.6571 116.2862 105.8713 104.0828 109.4643 105.8981 111.4627 114.2689 106.0641 109.7783 112.0541 112.4726 110.2549 108.021 107.175 106.5728 109.8048 112.65 112.0551 106.6797 107.1515 108.2129 111.9414 112.7775 110.3186 107.7871 107.1575 106.5539 109.7888 123.8095 126.3969 115.2129 125.0652 119.7208 114.6986 121.8698 123.4313 120.4676 119.6572 119.8747 119.716 122.4916 117.7913 119.5078 119.7463 120.7458 120.1172 119.1997 120.6826 119.6965 119.833 120.4704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 77.6791 -153.385 -40.763 -71.0296 165.3333 45.9904 179.2608 -1.1275 -178.4365 -0.56 126.1883 -115.2543 5.8164 -51.2181 67.3392 -171.59 0.4469 -178.7983 178.0744 -1.1709 0.5078 -179.6849 -0.1243 179.0966 -0.2528 179.9433 -60.6372 175.5587 60.5615 58.9884 -64.8157 -179.813 -177.7974 58.3986 -56.5987 -53.925 67.9994 -173.2065 -176.7696 -54.8451 63.9489 64.1558 -173.9198 -55.1257 -169.4071 71.8533 -50.4546 -50.624 -169.3637 68.3285 67.464 -51.2756 -173.5835 51.2513 -70.5073 170.4802 -65.1233 173.1181 54.1056 176.6491 54.8905 -64.122 67.6845 -52.8777 -171.87 -165.3823 74.0555 -44.9368 -49.3818 -169.944 71.0636 179.5088 -0.229 -0.1253 -179.8631 -179.5493 0.8447 0.0461 -179.5598 0.1671 -179.9318 179.9044 -0.1946 -0.0108 -179.7432 179.6135 -0.1189 179.7573 -0.1313 -0.1428 179.9686 -179.8349 0.0535 -0.1065 179.7819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1730.0318463811 38 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= 556 RedAO= T EigKep= 1.03D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 4.91D-07 NBFU= 555 Berny optimization. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00211 0.00371 0.00411 0.00520 0.00630 0.00886 0.01401 0.01849 0.02203 0.02219 0.02240 0.02254 0.02268 0.02279 0.02286 0.02291 0.02304 0.02592 0.02632 0.02650 0.04125 0.04269 0.04664 0.05232 0.05293 0.05336 0.05354 0.05406 0.05583 0.05672 0.05693 0.05855 0.06328 0.06596 0.06780 0.07884 0.08903 0.14385 0.15051 0.15551 0.15788 0.15981 0.15995 0.16000 0.16000 0.16000 0.16001 0.16012 0.16021 0.16042 0.16050 0.16137 0.16166 0.16361 0.16804 0.18625 0.19471 0.20225 0.22028 0.22550 0.23112 0.23185 0.24786 0.24966 0.25006 0.25450 0.28414 0.28937 0.29011 0.29883 0.30202 0.32984 0.33679 0.34394 0.34448 0.34485 0.34563 0.34618 0.34636 0.34698 0.34768 0.34912 0.35177 0.35618 0.35684 0.35780 0.35807 0.36157 0.36512 0.37448 0.39748 0.42163 0.43279 0.43427 0.44111 0.47141 0.47294 0.48080 0.48340 0.49385 0.50481 0.52616 0.54339 0.55275 0.57773 0.60980 0.63381 -1.66272330e-09 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.34249 2.70230 1.82008 2.68119 2.60250 2.57524 2.76430 2.54857 2.49296 2.50144 2.57648 2.94442 2.91427 2.90742 2.90829 2.90202 2.07169 2.05752 2.06966 2.06740 2.06662 2.06799 2.06135 2.06395 2.06999 2.06577 2.06705 2.03496 2.64127 2.63642 2.03975 2.62406 2.04761 2.63849 2.04225 2.63250 2.04611 2.62212 2.04629 1.90078 2.09945 2.10784 1.91341 2.26194 1.79249 1.80113 1.86296 1.96493 1.92200 1.89600 1.89717 1.91873 1.95902 1.86960 1.91133 2.03306 1.87211 1.81107 1.91787 1.85007 1.93777 1.99707 1.85125 1.91124 1.94318 1.94908 1.92168 1.89020 1.88280 1.87429 1.90900 1.96149 1.94138 1.87251 1.88290 1.89369 1.94661 1.95457 1.91604 1.89148 1.87903 1.87308 1.91804 2.14265 2.22250 2.00312 2.18178 2.09825 1.99969 2.12732 2.15616 2.09942 2.07909 2.10467 2.08575 2.12760 2.06979 2.07909 2.09870 2.10540 2.08973 2.08876 2.10469 2.08296 2.08612 2.11410 1.43700 -2.59364 -0.64026 -1.22135 2.89527 0.82111 3.09026 -0.06040 3.13592 -0.00630 2.17946 -2.02519 0.08363 -0.96137 1.11717 -3.05720 0.00397 -3.13705 -3.13832 0.00384 0.00675 -3.13958 0.00016 3.14115 -0.00453 -3.14130 -1.16681 2.95225 0.93333 0.91199 -1.25213 3.01213 3.05996 0.89583 -1.12309 -1.02617 1.08912 -3.11355 3.13398 -1.03391 1.04660 1.04651 -3.12139 -1.04088 -3.00170 1.20372 -0.92355 -0.94226 -3.02003 1.13589 1.13169 -0.94608 -3.07334 0.88233 -1.24092 2.96349 -1.15283 3.00710 0.92832 3.05711 0.93386 -1.14491 1.08852 -1.02779 -3.10308 -2.98532 1.18155 -0.89375 -0.93262 -3.04893 1.15896 3.12505 -0.01417 -0.00795 3.13601 -3.12385 0.02770 0.00821 -3.12343 0.00310 -3.14021 -3.14090 -0.00102 -0.00371 -3.14038 3.12826 -0.00841 3.13982 0.00142 -0.00006 -3.13845 -3.13950 -0.00111 -0.00288 3.13551 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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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0.00004 -0.00001 -0.00002 -0.00001 -0.00012 -0.00013 -0.00012 -0.00000 -0.00001 0.00010 0.00010 -0.00006 -0.00000 -0.00003 -0.00003 0.00006 0.00000 0.00008 0.00006 0.00009 0.00007 0.00005 0.00008 0.00008 0.00006 0.00009 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00000 0.00008 0.00009 0.00007 0.00009 0.00010 0.00008 0.00006 0.00008 0.00005 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -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 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00008 -0.00008 -0.00007 -0.00003 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00004 -0.00011 -0.00012 -0.00013 -0.00018 -0.00019 -0.00020 -0.00003 -0.00002 0.00003 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00008 0.00006 0.00008 0.00009 0.00006 0.00009 0.00009 0.00007 0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00006 0.00007 0.00005 0.00007 0.00008 0.00007 0.00005 0.00006 0.00004 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.34247 2.70229 1.82008 2.68119 2.60248 2.57525 2.76429 2.54858 2.49296 2.50143 2.57649 2.94442 2.91426 2.90743 2.90829 2.90202 2.07169 2.05752 2.06966 2.06740 2.06662 2.06799 2.06135 2.06395 2.06999 2.06577 2.06705 2.03496 2.64127 2.63642 2.03975 2.62406 2.04761 2.63849 2.04225 2.63251 2.04611 2.62212 2.04629 1.90080 2.09945 2.10784 1.91339 2.26196 1.79249 1.80112 1.86294 1.96494 1.92199 1.89601 1.89718 1.91873 1.95902 1.86963 1.91133 2.03304 1.87210 1.81107 1.91787 1.85006 1.93777 1.99707 1.85127 1.91122 1.94319 1.94908 1.92168 1.89020 1.88280 1.87429 1.90900 1.96150 1.94138 1.87251 1.88290 1.89369 1.94661 1.95457 1.91604 1.89148 1.87903 1.87309 1.91805 2.14264 2.22249 2.00313 2.18178 2.09824 1.99970 2.12732 2.15615 2.09942 2.07909 2.10467 2.08576 2.12759 2.06979 2.07910 2.09869 2.10540 2.08973 2.08875 2.10469 2.08296 2.08613 2.11409 1.43692 -2.59372 -0.64033 -1.22139 2.89524 0.82111 3.09024 -0.06041 3.13590 -0.00626 2.17935 -2.02531 0.08350 -0.96155 1.11698 -3.05740 0.00394 -3.13707 -3.13829 0.00388 0.00671 -3.13959 0.00016 3.14114 -0.00451 -3.14131 -1.16672 2.95231 0.93342 0.91208 -1.25207 3.01222 3.06005 0.89590 -1.12300 -1.02617 1.08912 -3.11355 3.13398 -1.03392 1.04659 1.04649 -3.12140 -1.04090 -3.00171 1.20371 -0.92356 -0.94228 -3.02005 1.13586 1.13169 -0.94608 -3.07335 0.88232 -1.24094 2.96347 -1.15283 3.00711 0.92832 3.05710 0.93385 -1.14493 1.08858 -1.02772 -3.10303 -2.98525 1.18163 -0.89368 -0.93257 -3.04888 1.15900 3.12506 -0.01416 -0.00795 3.13601 -3.12387 0.02769 0.00821 -3.12342 0.00310 -3.14021 -3.14090 -0.00102 -0.00371 -3.14038 3.12825 -0.00842 3.13982 0.00143 -0.00006 -3.13845 -3.13950 -0.00111 -0.00287 3.13551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000585 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.961955e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7688 1.43 0.9631 1.4188 1.3772 1.3628 1.4628 1.3486 1.3192 1.3237 1.3634 1.5581 1.5422 1.5385 1.539 1.5357 1.0963 1.0888 1.0952 1.094 1.0936 1.0943 1.0908 1.0922 1.0954 1.0932 1.0938 1.0769 1.3977 1.3951 1.0794 1.3886 1.0836 1.3962 1.0807 1.3931 1.0828 1.3876 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9069 120.2896 120.7702 109.6302 129.5996 102.7019 103.197 106.7397 112.5823 110.1224 108.6327 108.6997 109.9351 112.2435 107.1204 109.511 116.4859 107.2642 103.7668 109.8858 106.001 111.0259 114.4235 106.0688 109.506 111.336 111.6741 110.1043 108.3003 107.8767 107.3888 109.3777 112.3851 111.233 107.287 107.8824 108.5006 111.5327 111.9888 109.781 108.3741 107.6603 107.3196 109.8955 122.7648 127.3397 114.7705 125.0066 120.2209 114.574 121.8863 123.5391 120.2879 119.1231 120.5889 119.5049 121.9022 118.5905 119.1229 120.2464 120.6306 119.7327 119.6771 120.5896 119.3447 119.5259 121.1291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 82.334 -148.6047 -36.6842 -69.9784 165.8866 47.0464 177.0587 -3.4609 179.6748 -0.361 124.8739 -116.0348 4.7915 -55.0824 64.0089 -175.1647 0.2275 -179.74 -179.8124 0.2201 0.3867 -179.8845 0.0091 179.9747 -0.2596 -179.9833 -66.853 169.1516 53.4761 52.2534 -71.742 172.5825 175.3228 51.3274 -64.3481 -58.7951 62.4021 -178.3934 179.5638 -59.2389 59.9656 59.9605 -178.8423 -59.6378 -171.9846 68.9679 -52.9155 -53.9876 -173.0352 65.0815 64.8413 -54.2062 -176.0896 50.5539 -71.0996 169.7954 -66.0524 172.2942 53.1891 175.1598 53.5063 -65.5988 62.3678 -58.8879 -177.7936 -171.0465 67.6978 -51.2078 -53.4353 -174.691 66.4033 179.052 -0.8122 -0.4555 179.6804 -178.9836 1.5868 0.4704 -178.9592 0.1775 -179.9205 -179.9604 -0.0584 -0.2125 -179.9304 179.236 -0.482 179.8984 0.0816 -0.0032 -179.82 -179.8801 -0.0636 -0.1647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0446575572 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 0 277.6216999999998 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2.823607 3.473159 2.736909 1.093158 4.432615 4.851354 4.218639 6.185518 4.691478 7.173123 5.935751 7.052273 3.298457 2.194881 3.798889 4.344075 3.712235 3.100188 2.510601 3.742034 1.774765 0.000000 10.235458 4.633047 5.343909 4.635051 4.647034 6.219728 2.168965 3.484683 4.092530 2.677465 2.800801 1.093835 5.639609 6.275395 5.632549 7.516906 6.316088 8.608709 7.586350 8.625062 3.708359 3.676521 3.004352 3.698506 2.449900 2.624382 3.125140 3.811004 1.767300 1.761650 0.000000 9.201936 0.963144 3.363730 3.834655 5.063925 5.123228 2.827944 1.965986 3.175137 2.804914 3.463529 4.193430 3.911703 4.721394 5.647979 5.306437 5.755891 6.693942 7.059340 7.447811 2.198302 4.034805 3.017873 2.290026 3.833323 4.285976 4.113861 3.044533 4.349071 4.745373 4.917256 0.000000 7.658332 2.553674 3.004707 2.133168 3.240455 2.154294 4.203034 3.259093 2.872411 5.206905 3.921615 5.257620 1.076857 3.770189 3.162830 4.465849 4.432330 5.579102 5.554512 6.036401 4.111666 3.865914 5.753232 4.956289 6.036169 4.963256 3.688809 3.450210 5.739531 5.083812 6.118341 3.377150 0.000000 8.048312 5.734895 5.334258 3.136238 2.099950 2.156430 5.495368 5.441031 4.483527 6.955604 4.686850 5.627205 3.147349 5.454918 1.079391 6.611562 4.903736 7.215197 5.692039 6.799576 6.380901 4.561660 7.667663 7.211835 7.322112 5.278310 3.634176 4.926367 6.390474 4.778737 6.168634 6.680485 4.175972 0.000000 4.888153 4.558373 2.520504 4.602660 5.634842 5.892564 6.169263 4.633465 3.937948 6.913898 6.946982 6.665402 4.813393 2.145179 6.267984 1.083550 3.396170 2.152576 3.869753 3.387476 4.415337 4.456801 6.714109 6.925234 7.970405 8.001567 6.868660 6.876754 6.369656 6.589920 7.748337 4.873896 4.445471 7.220192 0.000000 4.869391 4.956576 2.764485 2.713220 2.575946 4.216847 4.909446 4.126558 2.633658 6.308069 5.343433 4.616865 3.749968 2.169777 3.567152 3.412305 1.080714 3.880641 2.135785 3.377413 4.404681 2.176849 6.422409 6.814913 7.013148 6.215451 4.713951 5.829060 4.624327 3.875003 5.581729 5.757314 4.420441 4.168894 4.302797 0.000000 2.876974 6.907915 4.485191 6.220561 6.896967 7.242577 8.261940 6.808132 5.779886 9.168572 8.983399 8.481631 6.464249 3.399001 7.438635 2.148309 3.883021 1.082753 3.402724 2.156380 6.602290 6.006691 8.943946 9.294744 10.181177 10.033652 8.700972 9.018951 8.127637 8.188795 9.569032 7.317612 6.306244 8.190288 2.485389 4.963346 0.000000 2.875082 7.146603 4.599210 4.960697 4.714686 5.940740 7.336073 6.441740 4.953253 8.686847 7.778695 6.954981 5.693693 3.392000 5.345079 3.869152 2.149220 3.403393 1.082850 2.151076 6.562777 4.546755 8.692962 9.179290 9.416441 8.645095 7.094764 8.217557 6.813475 6.185595 7.885045 7.902497 6.265571 5.671233 4.952585 2.449558 4.297994 0.000000 C14H18ClN3O2 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 0 277.6216999999998 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0.6163068 0.1560099 0.1426757 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 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= 556 RedAO= T EigKep= 1.08D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.48D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 1.58645680e+00 -2.03074234e+00 2.75072647e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015087402 0.001307739 0.002904862 0.002533013 0.003820158 -0.013076786 0.003633285 -0.006963720 -0.008658180 0.000906613 -0.008849163 -0.004490892 -0.000957488 -0.000779312 0.018572879 0.000026583 0.013631026 -0.007539763 0.002096685 -0.000393258 0.001675495 -0.002797207 -0.006322432 0.010892837 0.004978032 -0.003645603 0.007792919 0.004682739 -0.003320250 -0.002063564 0.001683897 0.005767471 0.000754631 -0.001434602 -0.001789520 0.005719536 0.000044596 -0.006418137 -0.015342327 -0.007574766 0.000657162 0.001479803 -0.000034375 0.014717828 0.008698684 0.000908979 -0.002444005 -0.004137566 0.003085273 0.002720924 0.004496287 -0.002683041 -0.002330908 -0.003821467 -0.000931294 0.002431401 0.004319359 0.007719565 -0.000642374 -0.001438340 -0.000782563 0.001708241 -0.001691382 -0.000062822 0.000207958 -0.002028231 -0.001427448 -0.001366127 -0.000102128 -0.000806429 0.001123344 -0.001589632 0.000914315 0.000449635 0.001496731 0.001445774 -0.000843467 0.000733309 -0.001513355 0.000130335 0.000104873 -0.000629271 -0.000252619 -0.001926769 -0.000614567 -0.001587182 -0.000859103 -0.000991903 0.001319997 -0.000079535 0.001921187 0.000274650 0.000324334 0.001023820 -0.000880547 -0.001742281 0.000338384 -0.001769848 0.001003326 -0.000051754 0.000454803 0.000483469 0.001491572 0.000008963 -0.000391276 0.000997128 -0.000282043 -0.000958332 -0.001168022 -0.000244140 -0.000329501 -0.000883127 0.000393020 0.000813722 0.018572879 0.004686030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.53779262500 -1319.53779509242 -0.000002467415 -1319.53779511161 -0.000000019196 -1319.53779511443 -0.000000002818 -1319.53779511610 -0.000000001668 -1319.53779511614 -0.000000000042 -1319.53779511626 -0.000000000122 -1319.53779511616 0.000000000104 -1319.53779512 8 1.314789143593e+03 -6.531401827859e+03 2.178869779791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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) PT117462.100S Fri Sep 3 14:43:15 2021 Mulliken charges: 1 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.318326 -0.329057 0.056441 0.226749 -0.220093 -0.187551 0.468239 -0.177757 -0.676902 -0.565077 -0.631499 -0.562728 -0.051493 -0.180836 -0.107661 -0.305518 -0.179482 -0.689106 -0.431574 1.021567 0.190553 0.211762 0.151419 0.154391 0.159667 0.157183 0.163654 0.167847 0.156897 0.153021 0.160880 0.309690 0.192292 0.169689 0.164416 0.184869 0.179721 0.177062 -0.00000 -101.55688 -19.17245 -19.13295 -14.40773 -14.34994 -14.31713 -10.28760 -10.25007 -10.24551 -10.23773 -10.23616 -10.22730 -10.19204 -10.19189 -10.18736 -10.18717 -10.18558 -10.15477 -10.15392 -10.14853 -9.47142 -7.23586 -7.22631 -7.22605 -1.10666 -1.07926 -1.03571 -0.91542 -0.89629 -0.85817 -0.83976 -0.82117 -0.77301 -0.76526 -0.72397 -0.68391 -0.68323 -0.67270 -0.64184 -0.63583 -0.62017 -0.59238 -0.57191 -0.55347 -0.53973 -0.51156 -0.50590 -0.49251 -0.48246 -0.47672 -0.46520 -0.45327 -0.44656 -0.43895 -0.43570 -0.42898 -0.42355 -0.41756 -0.39573 -0.38838 -0.38633 -0.37889 -0.37593 -0.36528 -0.36032 -0.35693 -0.34716 -0.34623 -0.32848 -0.32497 -0.32325 -0.32095 -0.30331 -0.29665 -0.28703 -0.28029 -0.27309 -0.23739 -0.03000 -0.01773 -0.01602 0.00110 0.00805 0.01022 0.01869 0.02223 0.02512 0.03070 0.03354 0.04149 0.04211 0.04554 0.05180 0.05418 0.05662 0.06030 0.06533 0.07079 0.07217 0.07342 0.08063 0.08219 0.08495 0.08901 0.09412 0.10041 0.10446 0.10731 0.10991 0.11338 0.11851 0.12085 0.12374 0.12883 0.13139 0.13247 0.13660 0.14102 0.14376 0.14793 0.15045 0.15427 0.15529 0.15909 0.16135 0.16346 0.16982 0.17193 0.18016 0.18204 0.18634 0.18848 0.19196 0.19365 0.19543 0.20266 0.20566 0.20805 0.20982 0.21347 0.21423 0.21531 0.21797 0.22058 0.22337 0.22384 0.22702 0.23115 0.23451 0.23753 0.24227 0.24382 0.24676 0.24853 0.25303 0.25389 0.25738 0.26162 0.26390 0.26471 0.26855 0.27297 0.27791 0.27937 0.28495 0.28838 0.29141 0.29645 0.29789 0.30133 0.30453 0.30659 0.31104 0.31322 0.32461 0.32527 0.33287 0.33759 0.34263 0.34739 0.35002 0.35648 0.36196 0.37115 0.37463 0.38346 0.38745 0.39564 0.40092 0.40940 0.41453 0.42918 0.43096 0.43499 0.44362 0.45024 0.45422 0.45862 0.46089 0.46349 0.47332 0.48633 0.49402 0.50069 0.50871 0.51570 0.52690 0.53314 0.53623 0.54595 0.55519 0.55876 0.56290 0.57063 0.57815 0.58869 0.59176 0.59481 0.59588 0.60691 0.61346 0.61889 0.62400 0.62933 0.63325 0.63971 0.64573 0.65320 0.66504 0.66668 0.67329 0.68089 0.68158 0.68391 0.69369 0.69877 0.70281 0.70825 0.71066 0.72172 0.72779 0.73426 0.73657 0.74247 0.74356 0.75510 0.76318 0.76892 0.77258 0.78478 0.79101 0.79504 0.80104 0.80695 0.81881 0.83093 0.84131 0.84426 0.85226 0.85345 0.85490 0.86064 0.86667 0.87153 0.87945 0.88512 0.90241 0.90794 0.91529 0.91745 0.93125 0.94173 0.94439 0.95261 0.96890 0.97212 0.99410 0.99885 1.01266 1.01568 1.02962 1.03672 1.04436 1.04886 1.05574 1.06400 1.07233 1.07634 1.09324 1.09828 1.10269 1.11075 1.12939 1.13214 1.15357 1.16260 1.18033 1.19317 1.20161 1.20806 1.22142 1.23375 1.23981 1.25383 1.26119 1.28564 1.29320 1.30285 1.31244 1.32281 1.33633 1.34159 1.37051 1.37879 1.39458 1.40650 1.42434 1.43186 1.45773 1.46689 1.47453 1.47944 1.49798 1.50286 1.51137 1.51359 1.52353 1.54059 1.54724 1.55141 1.56502 1.56746 1.57052 1.59263 1.59772 1.61115 1.61343 1.61799 1.62145 1.62497 1.64004 1.64239 1.65309 1.66486 1.68057 1.68435 1.69265 1.69719 1.70234 1.71880 1.72285 1.73644 1.74395 1.74690 1.75824 1.76871 1.77069 1.78060 1.78427 1.79258 1.80710 1.81464 1.82690 1.84482 1.85485 1.86114 1.87241 1.88271 1.88877 1.90340 1.90915 1.91423 1.92842 1.92893 1.95007 1.96583 1.97325 1.98361 2.00118 2.01117 2.02405 2.03366 2.04686 2.06193 2.07088 2.07178 2.08490 2.09928 2.11475 2.12542 2.12819 2.13635 2.17021 2.18979 2.19492 2.20612 2.21945 2.23517 2.25570 2.26252 2.28455 2.28884 2.30748 2.31970 2.32621 2.34664 2.35142 2.36598 2.37791 2.39979 2.42084 2.42800 2.43426 2.45082 2.45820 2.46914 2.47721 2.48344 2.49828 2.52817 2.53905 2.54260 2.54361 2.55378 2.56493 2.58094 2.59092 2.59665 2.60957 2.61608 2.63320 2.63912 2.65601 2.66057 2.66823 2.67255 2.68293 2.69220 2.70154 2.70562 2.71621 2.73423 2.74575 2.75631 2.76069 2.76518 2.78101 2.79659 2.80593 2.80772 2.81861 2.82706 2.83796 2.84221 2.86566 2.87255 2.90753 2.91527 2.92609 2.92941 2.93514 2.94413 2.96017 2.97676 3.00337 3.02581 3.02841 3.05406 3.07124 3.08786 3.09391 3.11760 3.12980 3.14674 3.15987 3.18887 3.20301 3.20833 3.21038 3.25252 3.27915 3.28433 3.29592 3.32170 3.34556 3.37456 3.41950 3.45139 3.50206 3.53928 3.58997 3.60677 3.64845 3.65567 3.69599 3.72802 3.79106 3.79618 3.80648 3.80737 3.83085 3.83520 3.84898 3.86515 3.90384 3.92513 3.94570 3.96449 3.99655 4.03770 4.08148 4.13910 4.16071 4.18111 4.21353 4.24930 4.29953 4.30226 4.35178 4.48645 4.66107 4.80321 4.84490 5.05771 5.11179 5.15860 5.42800 5.45606 5.45829 5.69045 5.83082 9.77498 23.58104 23.78402 23.80630 23.82460 23.91199 23.94546 23.96431 23.97159 23.98447 23.99423 24.02144 24.03691 24.09519 24.17314 25.82882 26.12823 26.59546 35.49962 35.53727 35.69355 49.94841 49.99489 215.76583 1-A. Mulliken charges: 1 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.329879 -0.343517 0.042973 0.248072 -0.238332 -0.191030 0.447477 -0.233886 -0.554556 -0.552317 -0.626011 -0.572987 -0.070186 -0.315321 -0.117070 -0.253564 -0.055459 -0.737940 -0.492949 1.057876 0.190981 0.226387 0.150675 0.149671 0.159295 0.156615 0.157632 0.169092 0.157757 0.152322 0.161926 0.304143 0.198238 0.176198 0.167211 0.187343 0.182902 0.180462 -0.00000 1.57731841e+00 -2.00283912e+00 4.55422991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0091 -5.0907 1.1576 6.5824 -134.1787 -129.7164 -125.7830 -10.0140 4.1698 11.3991 -4.2860 0.1763 4.1097 -10.0140 4.1698 11.3991 126.7023 -36.3729 -16.6585 2.9468 -36.6314 -16.6809 -5.4179 -23.7376 17.6518 0.4813 -8228.0320 -1654.1922 -840.3632 -81.8332 72.7057 -71.4608 176.3362 -43.5316 56.0101 -1564.8075 -1391.8183 -439.5828 99.8703 19.0643 -35.9226 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1319.5377951 4.853E-9 3.698E-6 -2.8829616,-2.7877507,5.6707123,-7.9301121,1.6275838,7.547484 C01 [X(C14H18Cl1N3O2)] 1.6196706 -2.0152434 0.1488933 0.000003520 -0.000000144 -0.000007065 0.000002074 -0.000003808 0.000006161 -0.000004249 -0.000000251 0.000000917 -0.000009295 -0.000009017 -0.000004209 0.000000745 0.000003912 0.000000399 0.000003189 0.000000336 -0.000012688 0.000002572 0.000000303 0.000005834 -0.000000097 0.000001520 -0.000005714 0.000002155 0.000000783 0.000008253 -0.000001379 -0.000000791 0.000003965 -0.000001201 0.000002821 0.000002657 -0.000003209 0.000001799 0.000005327 0.000005879 0.000007517 -0.000000802 0.000010299 -0.000002662 -0.000003492 -0.000003553 -0.000001665 -0.000000464 -0.000001859 -0.000001716 -0.000002367 -0.000003768 0.000001722 -0.000000948 0.000005390 -0.000002059 -0.000003975 0.000002327 0.000000763 -0.000005324 -0.000007905 0.000000563 -0.000002196 0.000000436 -0.000001021 0.000004692 0.000000926 -0.000000658 -0.000000634 0.000000559 -0.000000865 0.000006663 0.000000180 -0.000000910 0.000005320 -0.000000849 0.000000964 0.000006457 -0.000001242 0.000000985 0.000002925 0.000000020 0.000002123 -0.000000250 0.000000314 -0.000001117 0.000001230 -0.000001585 0.000002540 0.000003552 -0.000003095 0.000003267 0.000001821 -0.000001824 0.000002927 0.000003326 0.000003941 -0.000003744 0.000001322 0.000000678 -0.000003794 -0.000002113 -0.000001345 0.000001596 -0.000006492 0.000002351 -0.000003280 -0.000000976 -0.000000688 0.000001619 -0.000002935 0.000001406 -0.000002902 -0.000003473 -0.000001820 0.000002344 -0.000004701 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7074,-.3381,.4102;2.6049,-.6844,-1.7468;.063,-.9081,-.747;1.1305,1.0479,.0272;1.0473,1.7929,1.1652;1.2277,3.1269,-.6467;3.6545,-.8916,.4925;2.3896,-1.0952,-.3942;1.0999,-.4135,.0856;4.7236,-1.8746,-.0262;4.2159,.538,.4016;3.3354,-1.2378,1.9577;1.2345,1.8635,-1.0417;-1.2563,-.7198,-.3996;1.115,3.0287,.7085;-2.1813,-1.1964,-1.3327;-1.6952,-.1185,.7803;-3.5437,-1.0837,-1.0887;-3.0649,-.0054,1.0262;-3.9734,-.4871,.0946;2.1443,-2.1635,-.3706;.9194,-.6697,1.1283;4.3715,-2.9103,.0263;5.0025,-1.6586,-1.0618;5.6308,-1.7973,.5796;5.1757,.5852,.9252;3.557,1.2733,.8656;4.3855,.8311,-.6368;2.8546,-2.2183,2.0436;2.6838,-.4927,2.4218;4.2604,-1.2696,2.5406;3.0461,-1.3961,-2.2227;1.3092,1.4951,-2.0508;1.0781,3.8829,1.3673;-1.8208,-1.6557,-2.2455;-1.0041,.2742,1.5126;-4.2597,-1.4543,-1.8114;-3.4087,.4619,1.9405; Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF17 octanol EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7074,-.3381,.4102;2.6049,-.6844,-1.7468;.063,-.9081,-.747;1.1305,1.0479,.0272;1.0473,1.7929,1.1652;1.2277,3.1269,-.6467;3.6545,-.8916,.4925;2.3896,-1.0952,-.3942;1.0999,-.4135,.0856;4.7236,-1.8746,-.0262;4.2159,.538,.4016;3.3354,-1.2378,1.9577;1.2345,1.8635,-1.0417;-1.2563,-.7198,-.3996;1.115,3.0287,.7085;-2.1813,-1.1964,-1.3327;-1.6952,-.1185,.7803;-3.5437,-1.0837,-1.0887;-3.0649,-.0054,1.0262;-3.9734,-.4871,.0946;2.1443,-2.1635,-.3706;.9194,-.6697,1.1283;4.3715,-2.9103,.0263;5.0025,-1.6586,-1.0618;5.6308,-1.7973,.5796;5.1757,.5852,.9252;3.557,1.2733,.8656;4.3855,.8311,-.6368;2.8546,-2.2183,2.0436;2.6838,-.4927,2.4218;4.2604,-1.2696,2.5406;3.0461,-1.3961,-2.2227;1.3092,1.4951,-2.0508;1.0781,3.8829,1.3673;-1.8208,-1.6557,-2.2455;-1.0041,.2742,1.5126;-4.2597,-1.4543,-1.8114;-3.4087,.4619,1.9405; Optimization triadimenol_RR CONF17 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/triadimenol_RR/octanol/CONF17/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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7688 1.43 0.9631 1.4188 1.3772 1.3628 1.4628 1.3486 1.3192 1.3237 1.3634 1.5581 1.5422 1.5385 1.539 1.5357 1.0963 1.0888 1.0952 1.094 1.0936 1.0943 1.0908 1.0922 1.0954 1.0932 1.0938 1.0769 1.3977 1.3951 1.0794 1.3886 1.0836 1.3962 1.0807 1.3931 1.0828 1.3876 1.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9069 120.2896 120.7702 109.6302 129.5996 102.7019 103.197 106.7397 112.5823 110.1224 108.6327 108.6997 109.9351 112.2435 107.1204 109.511 116.4859 107.2642 103.7668 109.8858 106.001 111.0259 114.4235 106.0688 109.506 111.336 111.6741 110.1043 108.3003 107.8767 107.3888 109.3777 112.3851 111.233 107.287 107.8824 108.5006 111.5327 111.9888 109.781 108.3741 107.6603 107.3196 109.8955 122.7648 127.3397 114.7705 125.0066 120.2209 114.574 121.8863 123.5391 120.2879 119.1231 120.5889 119.5049 121.9022 118.5905 119.1229 120.2464 120.6306 119.7327 119.6771 120.5896 119.3447 119.5259 121.1291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 82.334 -148.6047 -36.6842 -69.9784 165.8866 47.0464 177.0587 -3.4609 179.6748 -0.361 124.8739 -116.0348 4.7915 -55.0824 64.0089 -175.1647 0.2275 -179.74 -179.8124 0.2201 0.3867 -179.8845 0.0091 179.9747 -0.2596 -179.9833 -66.853 169.1516 53.4761 52.2534 -71.742 172.5825 175.3228 51.3274 -64.3481 -58.7951 62.4021 -178.3934 179.5638 -59.2389 59.9656 59.9605 -178.8423 -59.6378 -171.9846 68.9679 -52.9155 -53.9876 -173.0352 65.0815 64.8413 -54.2062 -176.0896 50.5539 -71.0996 169.7954 -66.0524 172.2942 53.1891 175.1598 53.5063 -65.5988 62.3678 -58.8879 -177.7936 -171.0465 67.6978 -51.2078 -53.4353 -174.691 66.4033 179.052 -0.8122 -0.4555 179.6804 -178.9836 1.5868 0.4704 -178.9592 0.1775 -179.9205 -179.9604 -0.0584 -0.2125 -179.9304 179.236 -0.482 179.8984 0.0816 -0.0032 -179.82 -179.8801 -0.0636 -0.1647 179.6517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00188 0.00209 0.00370 0.00409 0.00478 0.00572 0.00854 0.00936 0.01305 0.01716 0.01768 0.01856 0.02097 0.02354 0.02411 0.02649 0.02740 0.02928 0.03040 0.03675 0.04264 0.04395 0.04534 0.04559 0.04575 0.04641 0.04696 0.04727 0.05043 0.05270 0.05637 0.05771 0.06668 0.06841 0.07274 0.07342 0.08127 0.10693 0.10994 0.11534 0.11568 0.11838 0.11854 0.11872 0.12400 0.12552 0.13355 0.13652 0.14209 0.14363 0.14557 0.15310 0.15319 0.15764 0.16273 0.17530 0.17560 0.18189 0.18616 0.19254 0.19550 0.20631 0.21366 0.21948 0.23394 0.24659 0.24880 0.25189 0.27086 0.27528 0.28033 0.28674 0.29469 0.31581 0.32275 0.32777 0.32856 0.33011 0.33062 0.33178 0.33250 0.33678 0.33776 0.33909 0.34023 0.34346 0.35234 0.35942 0.36007 0.36157 0.36220 0.36481 0.36907 0.37448 0.38030 0.40428 0.40590 0.41951 0.42609 0.44660 0.46092 0.46847 0.50273 0.50427 0.52711 0.56258 0.56832 Angle between quadratic step and forces= 73.30 degrees. 1 2 0.00019262 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.34249 2.70230 1.82008 2.68119 2.60250 2.57524 2.76430 2.54857 2.49296 2.50144 2.57648 2.94442 2.91427 2.90742 2.90829 2.90202 2.07169 2.05752 2.06966 2.06740 2.06662 2.06799 2.06135 2.06395 2.06999 2.06577 2.06705 2.03496 2.64127 2.63642 2.03975 2.62406 2.04761 2.63849 2.04225 2.63250 2.04611 2.62212 2.04629 1.90078 2.09945 2.10784 1.91341 2.26194 1.79249 1.80113 1.86296 1.96493 1.92200 1.89600 1.89717 1.91873 1.95902 1.86960 1.91133 2.03306 1.87211 1.81107 1.91787 1.85007 1.93777 1.99707 1.85125 1.91124 1.94318 1.94908 1.92168 1.89020 1.88280 1.87429 1.90900 1.96149 1.94138 1.87251 1.88290 1.89369 1.94661 1.95457 1.91604 1.89148 1.87903 1.87308 1.91804 2.14265 2.22250 2.00312 2.18178 2.09825 1.99969 2.12732 2.15616 2.09942 2.07909 2.10467 2.08575 2.12760 2.06979 2.07909 2.09870 2.10540 2.08973 2.08876 2.10469 2.08296 2.08612 2.11410 1.43700 -2.59364 -0.64026 -1.22135 2.89527 0.82111 3.09026 -0.06040 3.13592 -0.00630 2.17946 -2.02519 0.08363 -0.96137 1.11717 -3.05720 0.00397 -3.13705 -3.13832 0.00384 0.00675 -3.13958 0.00016 3.14115 -0.00453 -3.14130 -1.16681 2.95225 0.93333 0.91199 -1.25213 3.01213 3.05996 0.89583 -1.12309 -1.02617 1.08912 -3.11355 3.13398 -1.03391 1.04660 1.04651 -3.12139 -1.04088 -3.00170 1.20372 -0.92355 -0.94226 -3.02003 1.13589 1.13169 -0.94608 -3.07334 0.88233 -1.24092 2.96349 -1.15283 3.00710 0.92832 3.05711 0.93386 -1.14491 1.08852 -1.02779 -3.10308 -2.98532 1.18155 -0.89375 -0.93262 -3.04893 1.15896 3.12505 -0.01417 -0.00795 3.13601 -3.12385 0.02770 0.00821 -3.12343 0.00310 -3.14021 -3.14090 -0.00102 -0.00371 -3.14038 3.12826 -0.00841 3.13982 0.00142 -0.00006 -3.13845 -3.13950 -0.00111 -0.00288 3.13551 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00001 -0.00010 -0.00011 -0.00010 0.00013 0.00013 0.00016 -0.00031 -0.00032 -0.00010 0.00003 -0.00015 -0.00016 -0.00016 -0.00031 -0.00032 -0.00032 -0.00003 0.00001 0.00012 0.00016 -0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00000 0.00010 0.00008 0.00012 0.00011 0.00009 0.00012 0.00011 0.00009 0.00013 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00010 0.00012 0.00009 0.00012 0.00014 0.00011 0.00008 0.00010 0.00007 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 3.34246 2.70228 1.82008 2.68121 2.60248 2.57525 2.76429 2.54859 2.49295 2.50142 2.57650 2.94443 2.91427 2.90743 2.90829 2.90202 2.07169 2.05752 2.06966 2.06740 2.06662 2.06799 2.06135 2.06395 2.06999 2.06577 2.06705 2.03496 2.64127 2.63643 2.03975 2.62405 2.04761 2.63848 2.04225 2.63251 2.04611 2.62212 2.04629 1.90081 2.09944 2.10785 1.91339 2.26195 1.79249 1.80112 1.86295 1.96493 1.92199 1.89601 1.89717 1.91874 1.95904 1.86963 1.91134 2.03303 1.87210 1.81107 1.91786 1.85006 1.93777 1.99708 1.85128 1.91122 1.94319 1.94907 1.92168 1.89020 1.88280 1.87429 1.90900 1.96150 1.94137 1.87251 1.88290 1.89369 1.94660 1.95458 1.91603 1.89149 1.87903 1.87309 1.91805 2.14263 2.22250 2.00314 2.18178 2.09824 1.99970 2.12732 2.15615 2.09942 2.07909 2.10467 2.08576 2.12758 2.06980 2.07910 2.09869 2.10539 2.08974 2.08876 2.10468 2.08296 2.08613 2.11409 1.43690 -2.59375 -0.64036 -1.22122 2.89539 0.82127 3.08995 -0.06072 3.13582 -0.00627 2.17931 -2.02535 0.08347 -0.96168 1.11684 -3.05752 0.00394 -3.13705 -3.13820 0.00400 0.00672 -3.13959 0.00017 3.14112 -0.00452 -3.14130 -1.16670 2.95234 0.93345 0.91210 -1.25205 3.01226 3.06007 0.89592 -1.12296 -1.02616 1.08913 -3.11355 3.13399 -1.03390 1.04660 1.04649 -3.12140 -1.04089 -3.00170 1.20371 -0.92355 -0.94227 -3.02005 1.13587 1.13170 -0.94608 -3.07334 0.88231 -1.24094 2.96346 -1.15284 3.00709 0.92831 3.05709 0.93383 -1.14495 1.08863 -1.02767 -3.10299 -2.98520 1.18169 -0.89364 -0.93254 -3.04884 1.15903 3.12503 -0.01419 -0.00795 3.13601 -3.12384 0.02772 0.00821 -3.12342 0.00310 -3.14021 -3.14089 -0.00102 -0.00370 -3.14037 3.12825 -0.00842 3.13981 0.00142 -0.00006 -3.13845 -3.13949 -0.00111 -0.00287 3.13551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000736 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.809118e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7688 1.43 0.9631 1.4188 1.3772 1.3628 1.4628 1.3486 1.3192 1.3237 1.3634 1.5581 1.5422 1.5385 1.539 1.5357 1.0963 1.0888 1.0952 1.094 1.0936 1.0943 1.0908 1.0922 1.0954 1.0932 1.0938 1.0769 1.3977 1.3951 1.0794 1.3886 1.0836 1.3962 1.0807 1.3931 1.0828 1.3876 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9069 120.2896 120.7702 109.6302 129.5996 102.7019 103.197 106.7397 112.5823 110.1224 108.6327 108.6997 109.9351 112.2435 107.1204 109.511 116.4859 107.2642 103.7668 109.8858 106.001 111.0259 114.4235 106.0688 109.506 111.336 111.6741 110.1043 108.3003 107.8767 107.3888 109.3777 112.3851 111.233 107.287 107.8824 108.5006 111.5327 111.9888 109.781 108.3741 107.6603 107.3196 109.8955 122.7648 127.3397 114.7705 125.0066 120.2209 114.574 121.8863 123.5391 120.2879 119.1231 120.5889 119.5049 121.9022 118.5905 119.1229 120.2464 120.6306 119.7327 119.6771 120.5896 119.3447 119.5259 121.1291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 82.334 -148.6047 -36.6842 -69.9784 165.8866 47.0464 177.0587 -3.4609 179.6748 -0.361 124.8739 -116.0348 4.7915 -55.0824 64.0089 -175.1647 0.2275 -179.74 -179.8124 0.2201 0.3867 -179.8845 0.0091 179.9747 -0.2596 -179.9833 -66.853 169.1516 53.4761 52.2534 -71.742 172.5825 175.3228 51.3274 -64.3481 -58.7951 62.4021 -178.3934 179.5638 -59.2389 59.9656 59.9605 -178.8423 -59.6378 -171.9846 68.9679 -52.9155 -53.9876 -173.0352 65.0815 64.8413 -54.2062 -176.0896 50.5539 -71.0996 169.7954 -66.0524 172.2942 53.1891 175.1598 53.5063 -65.5988 62.3678 -58.8879 -177.7936 -171.0465 67.6978 -51.2078 -53.4353 -174.691 66.4033 179.052 -0.8122 -0.4555 179.6804 -178.9836 1.5868 0.4704 -178.9592 0.1775 -179.9205 -179.9604 -0.0584 -0.2125 -179.9304 179.236 -0.482 179.8984 0.0816 -0.0032 -179.82 -179.8801 -0.0636 -0.1647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 576 A 556 A 556 881 576 78 78 1718.2531007685 38 38 38 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 -0.0449202067 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.594579 0.000000 5.912851 2.740579 0.000000 6.987460 2.884744 2.358978 0.000000 7.122978 4.128368 3.452680 1.362756 0.000000 7.824248 4.199120 4.200914 2.187707 2.257263 0.000000 9.378657 2.481833 3.799449 3.216921 3.802233 4.830677 0.000000 8.172028 1.429995 2.360635 2.521067 3.546148 4.386365 1.558121 0.000000 6.815472 2.386656 1.418824 1.462803 2.456943 3.617557 2.630647 1.535680 0.000000 10.552577 2.977597 4.813998 4.631814 5.327812 6.133595 1.542164 2.488008 3.908756 0.000000 9.961874 2.950475 4.544969 3.149515 3.492559 4.090261 1.538542 2.576040 3.273277 2.502305 0.000000 9.218264 3.816241 4.258254 3.716490 3.879259 5.502336 1.538998 2.538932 3.030131 2.503725 2.519974 0.000000 7.426008 2.977716 3.023434 1.348645 2.216034 1.323703 3.975040 3.241578 2.544334 5.213275 3.567697 4.798786 0.000000 4.540285 4.089596 1.377185 3.000598 3.750841 4.585692 4.994117 3.665147 2.425029 6.101742 5.671699 5.187305 3.645573 0.000000 7.613722 4.694174 4.327045 2.094761 1.319219 1.363415 4.675955 4.455037 3.498089 6.132218 3.989132 4.969267 2.105979 4.571862 0.000000 4.025843 4.831311 2.337347 4.225440 5.059586 5.548237 6.122227 4.667395 3.659373 7.060072 6.851278 6.423589 4.595202 1.397698 5.734384 0.000000 4.035247 5.019689 2.459164 3.148339 3.364917 4.594810 5.412942 4.361074 2.895201 6.703344 5.959435 5.286356 3.978882 1.395133 4.219814 2.421350 0.000000 2.735725 6.196553 3.627071 5.257054 5.867835 6.378899 7.372319 5.973791 4.836404 8.372667 8.066040 7.524975 5.614218 2.416494 6.468701 1.388592 2.800270 0.000000 2.733662 6.348029 3.707185 4.439466 4.490348 5.571029 6.798628 5.740839 4.289189 8.078513 7.327704 6.584106 5.123904 2.411337 5.174731 2.786310 1.396229 2.421676 0.000000 1.768769 6.834013 4.144670 5.330172 5.617120 6.376695 7.649028 6.410681 5.073870 8.807805 8.258900 7.579793 5.825754 2.771517 6.215244 2.398267 2.407587 1.393061 1.387565 0.000000 8.098850 2.072178 2.459579 3.390980 4.383545 5.376284 2.154875 1.096292 2.088408 2.618136 3.490802 2.774279 4.182686 3.694431 5.402091 4.535649 4.499812 5.833922 5.809020 6.360290 0.000000 6.673873 3.332772 2.075345 2.051086 2.466244 4.202382 2.816783 2.158795 1.088795 4.154057 3.585146 2.616769 3.350471 2.659024 3.727301 3.993542 2.694638 5.000526 4.040646 5.004174 2.445062 0.000000 10.409027 3.349579 4.813501 5.115773 5.870976 6.839905 2.192444 2.720132 4.115948 1.095216 3.472220 2.757082 5.811261 6.054000 6.807522 6.908226 6.720659 8.199330 8.046041 8.689873 2.382334 4.260453 0.000000 10.890967 2.677156 5.006108 4.848048 5.702376 6.109240 2.195762 2.755073 4.254093 1.094019 2.754214 3.474765 5.157883 6.363344 6.341771 7.203804 7.115096 8.565541 8.495686 9.125629 2.983608 4.737733 1.774495 0.000000 11.433001 3.975806 5.792319 5.352842 5.851672 6.718566 2.175699 3.456363 4.763214 1.093607 2.736368 2.735243 5.946239 7.039274 6.610611 8.065194 7.518579 9.352174 8.889691 9.705316 3.632144 4.875436 1.769410 1.762943 0.000000 10.934311 3.919232 5.582602 4.169361 4.308128 4.951486 2.163782 3.510938 4.279494 2.675854 1.094336 2.788592 4.586419 6.695354 4.744138 7.899206 6.908314 9.103155 8.262351 9.249084 4.292253 4.442055 3.697799 3.002145 2.450153 0.000000 9.414569 3.400533 4.423473 2.577143 2.580486 3.338954 2.198925 2.925699 3.080747 3.473496 1.090820 2.747261 3.062709 5.361065 3.011632 6.622731 5.434177 7.732682 6.746210 7.771830 3.916022 3.286556 4.344008 3.794763 3.716325 1.759803 0.000000 10.214182 2.588305 4.660535 3.329081 3.913597 3.904158 2.185666 2.784427 3.586875 2.794229 1.092193 3.480566 3.340425 5.855838 4.163606 6.907819 6.315406 8.169569 7.679435 8.493745 3.749798 4.169111 3.799731 2.600003 3.152593 1.767619 1.771683 0.000000 8.916954 4.096694 4.159026 4.207860 4.486421 6.201271 2.192235 2.724022 3.189100 2.809853 3.485175 1.095393 5.367060 5.011380 5.686814 6.148547 5.167774 7.213642 6.401049 7.308767 2.517145 2.642146 2.617148 3.817095 3.166685 3.807608 3.751313 4.338969 0.000000 8.630359 4.173758 4.133084 3.243428 3.079168 4.963601 2.196213 2.894663 2.823607 3.473159 2.736909 1.093158 4.432615 4.851354 4.218639 6.185518 4.691478 7.173123 5.935751 7.052273 3.298457 2.194881 3.798889 4.344075 3.712235 3.100188 2.510601 3.742034 1.774765 0.000000 10.235458 4.633047 5.343909 4.635051 4.647034 6.219728 2.168965 3.484683 4.092530 2.677465 2.800801 1.093835 5.639609 6.275395 5.632549 7.516906 6.316088 8.608709 7.586350 8.625062 3.708359 3.676521 3.004352 3.698506 2.449900 2.624382 3.125140 3.811004 1.767300 1.761650 0.000000 9.201936 0.963144 3.363730 3.834655 5.063925 5.123228 2.827944 1.965986 3.175137 2.804914 3.463529 4.193430 3.911703 4.721394 5.647979 5.306437 5.755891 6.693942 7.059340 7.447811 2.198302 4.034805 3.017873 2.290026 3.833323 4.285976 4.113861 3.044533 4.349071 4.745373 4.917256 0.000000 7.658332 2.553674 3.004707 2.133168 3.240455 2.154294 4.203034 3.259093 2.872411 5.206905 3.921615 5.257620 1.076857 3.770189 3.162830 4.465849 4.432330 5.579102 5.554512 6.036401 4.111666 3.865914 5.753232 4.956289 6.036169 4.963256 3.688809 3.450210 5.739531 5.083812 6.118341 3.377150 0.000000 8.048312 5.734895 5.334258 3.136238 2.099950 2.156430 5.495368 5.441031 4.483527 6.955604 4.686850 5.627205 3.147349 5.454918 1.079391 6.611562 4.903736 7.215197 5.692039 6.799576 6.380901 4.561660 7.667663 7.211835 7.322112 5.278310 3.634176 4.926367 6.390474 4.778737 6.168634 6.680485 4.175972 0.000000 4.888153 4.558373 2.520504 4.602660 5.634842 5.892564 6.169263 4.633465 3.937948 6.913898 6.946982 6.665402 4.813393 2.145179 6.267984 1.083550 3.396170 2.152576 3.869753 3.387476 4.415337 4.456801 6.714109 6.925234 7.970405 8.001567 6.868660 6.876754 6.369656 6.589920 7.748337 4.873896 4.445471 7.220192 0.000000 4.869391 4.956576 2.764485 2.713220 2.575946 4.216847 4.909446 4.126558 2.633658 6.308069 5.343433 4.616865 3.749968 2.169777 3.567152 3.412305 1.080714 3.880641 2.135785 3.377413 4.404681 2.176849 6.422409 6.814913 7.013148 6.215451 4.713951 5.829060 4.624327 3.875003 5.581729 5.757314 4.420441 4.168894 4.302797 0.000000 2.876974 6.907915 4.485191 6.220561 6.896967 7.242577 8.261940 6.808132 5.779886 9.168572 8.983399 8.481631 6.464249 3.399001 7.438635 2.148309 3.883021 1.082753 3.402724 2.156380 6.602290 6.006691 8.943946 9.294744 10.181177 10.033652 8.700972 9.018951 8.127637 8.188795 9.569032 7.317612 6.306244 8.190288 2.485389 4.963346 0.000000 2.875082 7.146603 4.599210 4.960697 4.714686 5.940740 7.336073 6.441740 4.953253 8.686847 7.778695 6.954981 5.693693 3.392000 5.345079 3.869152 2.149220 3.403393 1.082850 2.151076 6.562777 4.546755 8.692962 9.179290 9.416441 8.645095 7.094764 8.217557 6.813475 6.185595 7.885045 7.902497 6.265571 5.671233 4.952585 2.449558 4.297994 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8387,-.0892,.4693;2.4413,-.9633,-1.6624;-.0942,-.9675,-.6224;1.0232,1.0614,-.1753;.9678,1.979,.8307;1.1581,3.0047,-1.1711;3.5095,-.8372,.5743;2.2313,-1.1497,-.2603;.9617,-.3712,.1142;4.5516,-1.9143,.2106;4.1005,.5467,.254;3.1982,-.9396,2.078;1.1336,1.6949,-1.3608;-1.4055,-.6964,-.3001;1.0574,3.1249,.1833;-2.3503,-1.2934,-1.1395;-1.819,.0941,.7725;-3.7072,-1.1122,-.9071;-3.1834,.2761,1.0067;-4.1117,-.3261,.1695;1.9633,-2.1948,-.0659;.7865,-.4549,1.1855;4.1779,-2.9203,.4291;4.8244,-1.8715,-.848;5.4666,-1.7629,.7902;5.0665,.6542,.7568;3.4626,1.361,.6;4.2656,.6676,-.8189;2.6974,-1.8829,2.3215;2.5677,-.1158,2.4224;4.1284,-.8999,2.6521;2.8621,-1.7513,-2.0224;1.1898,1.1697,-2.2992;1.0458,4.0733,.6986;-2.0092,-1.8995,-1.9704;-1.1121,.5818,1.4285;-4.4386,-1.576,-1.557;-3.5075,.8901,1.8377; 0.6163068 0.1560099 0.1426757 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= 556 RedAO= T EigKep= 1.08D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.48D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53779511625 -1319.53779512 1 1.314789144085e+03 -6.531401830593e+03 2.178869782033e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.72D-14 1.00D-09 XBig12= 2.05D+02 7.57D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 4.08D+01 1.59D+00. 114 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 3.32D-01 6.42D-02. 114 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 1.33D-03 3.82D-03. 114 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 3.33D-06 2.21D-04. 100 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 5.83D-09 9.38D-06. 43 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 8.00D-12 2.76D-07. 3 vectors produced by pass 7 Test12= 3.72D-14 1.00D-09 XBig12= 9.76D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 716 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.555 -1.892 251.526 -5.160 24.748 251.270 320.520 -3.085 279.855 -7.662 32.478 294.562 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73981S Fri Sep 3 16:01:38 2021 -101.55688 -19.17245 -19.13295 -14.40773 -14.34994 -14.31713 -10.28760 -10.25007 -10.24552 -10.23773 -10.23616 -10.22730 -10.19204 -10.19189 -10.18736 -10.18717 -10.18558 -10.15477 -10.15392 -10.14853 -9.47142 -7.23586 -7.22631 -7.22605 -1.10666 -1.07926 -1.03571 -0.91542 -0.89629 -0.85817 -0.83976 -0.82117 -0.77301 -0.76526 -0.72397 -0.68391 -0.68323 -0.67270 -0.64184 -0.63583 -0.62017 -0.59238 -0.57191 -0.55347 -0.53973 -0.51156 -0.50590 -0.49251 -0.48246 -0.47672 -0.46520 -0.45327 -0.44656 -0.43895 -0.43570 -0.42898 -0.42355 -0.41756 -0.39573 -0.38838 -0.38633 -0.37889 -0.37593 -0.36528 -0.36032 -0.35693 -0.34716 -0.34623 -0.32848 -0.32497 -0.32325 -0.32095 -0.30331 -0.29665 -0.28703 -0.28029 -0.27309 -0.23739 -0.03000 -0.01773 -0.01602 0.00110 0.00805 0.01022 0.01869 0.02223 0.02512 0.03070 0.03354 0.04149 0.04211 0.04554 0.05180 0.05418 0.05662 0.06030 0.06533 0.07079 0.07217 0.07342 0.08063 0.08219 0.08495 0.08901 0.09412 0.10041 0.10446 0.10731 0.10991 0.11338 0.11851 0.12085 0.12374 0.12883 0.13139 0.13247 0.13660 0.14102 0.14376 0.14793 0.15045 0.15427 0.15529 0.15909 0.16135 0.16346 0.16982 0.17193 0.18016 0.18204 0.18634 0.18848 0.19196 0.19365 0.19543 0.20266 0.20566 0.20805 0.20982 0.21347 0.21423 0.21531 0.21797 0.22058 0.22337 0.22384 0.22702 0.23115 0.23451 0.23753 0.24227 0.24382 0.24676 0.24853 0.25303 0.25389 0.25738 0.26162 0.26390 0.26471 0.26855 0.27297 0.27791 0.27937 0.28495 0.28838 0.29141 0.29645 0.29789 0.30133 0.30453 0.30659 0.31104 0.31322 0.32461 0.32527 0.33287 0.33759 0.34263 0.34739 0.35002 0.35648 0.36196 0.37115 0.37463 0.38346 0.38745 0.39564 0.40092 0.40940 0.41453 0.42918 0.43096 0.43499 0.44362 0.45024 0.45422 0.45862 0.46089 0.46349 0.47332 0.48633 0.49402 0.50069 0.50871 0.51570 0.52690 0.53314 0.53623 0.54595 0.55519 0.55876 0.56290 0.57063 0.57815 0.58869 0.59176 0.59481 0.59588 0.60691 0.61346 0.61889 0.62400 0.62933 0.63325 0.63971 0.64573 0.65320 0.66504 0.66668 0.67329 0.68089 0.68158 0.68391 0.69369 0.69877 0.70281 0.70825 0.71066 0.72172 0.72779 0.73426 0.73657 0.74247 0.74356 0.75510 0.76318 0.76892 0.77258 0.78478 0.79101 0.79504 0.80104 0.80695 0.81881 0.83093 0.84131 0.84426 0.85226 0.85345 0.85490 0.86064 0.86667 0.87153 0.87945 0.88512 0.90241 0.90794 0.91529 0.91745 0.93125 0.94173 0.94439 0.95261 0.96890 0.97212 0.99410 0.99885 1.01266 1.01568 1.02962 1.03672 1.04436 1.04886 1.05574 1.06400 1.07233 1.07634 1.09324 1.09828 1.10269 1.11075 1.12939 1.13214 1.15357 1.16260 1.18033 1.19317 1.20161 1.20806 1.22142 1.23375 1.23981 1.25383 1.26119 1.28564 1.29320 1.30285 1.31244 1.32281 1.33633 1.34159 1.37051 1.37879 1.39458 1.40650 1.42434 1.43186 1.45773 1.46689 1.47453 1.47944 1.49798 1.50286 1.51137 1.51359 1.52353 1.54059 1.54724 1.55141 1.56502 1.56746 1.57052 1.59263 1.59772 1.61115 1.61343 1.61799 1.62145 1.62497 1.64004 1.64239 1.65309 1.66486 1.68057 1.68435 1.69265 1.69719 1.70234 1.71880 1.72285 1.73644 1.74395 1.74690 1.75824 1.76871 1.77069 1.78060 1.78427 1.79258 1.80710 1.81464 1.82690 1.84482 1.85485 1.86114 1.87241 1.88271 1.88877 1.90340 1.90915 1.91423 1.92842 1.92893 1.95007 1.96583 1.97325 1.98361 2.00118 2.01117 2.02405 2.03366 2.04686 2.06193 2.07088 2.07178 2.08490 2.09928 2.11475 2.12542 2.12819 2.13635 2.17021 2.18979 2.19492 2.20612 2.21945 2.23517 2.25570 2.26252 2.28455 2.28884 2.30748 2.31970 2.32621 2.34664 2.35142 2.36598 2.37791 2.39979 2.42084 2.42800 2.43426 2.45082 2.45820 2.46914 2.47721 2.48344 2.49828 2.52817 2.53905 2.54260 2.54361 2.55378 2.56493 2.58094 2.59092 2.59665 2.60957 2.61608 2.63320 2.63912 2.65601 2.66057 2.66823 2.67255 2.68293 2.69220 2.70154 2.70562 2.71621 2.73423 2.74575 2.75631 2.76069 2.76518 2.78101 2.79659 2.80593 2.80772 2.81861 2.82706 2.83796 2.84221 2.86566 2.87255 2.90753 2.91527 2.92609 2.92941 2.93514 2.94413 2.96017 2.97676 3.00337 3.02581 3.02841 3.05406 3.07124 3.08786 3.09391 3.11760 3.12980 3.14674 3.15987 3.18887 3.20301 3.20833 3.21038 3.25252 3.27915 3.28433 3.29592 3.32170 3.34556 3.37456 3.41950 3.45139 3.50206 3.53928 3.58997 3.60677 3.64845 3.65567 3.69599 3.72802 3.79106 3.79618 3.80648 3.80737 3.83085 3.83520 3.84898 3.86515 3.90384 3.92513 3.94570 3.96449 3.99655 4.03770 4.08148 4.13910 4.16071 4.18111 4.21353 4.24930 4.29953 4.30226 4.35178 4.48645 4.66107 4.80321 4.84490 5.05771 5.11179 5.15860 5.42800 5.45606 5.45829 5.69045 5.83082 9.77498 23.58104 23.78402 23.80630 23.82460 23.91199 23.94546 23.96431 23.97159 23.98447 23.99423 24.02144 24.03691 24.09519 24.17314 25.82882 26.12823 26.59546 35.49962 35.53727 35.69355 49.94841 49.99489 215.76583 1-A. Mulliken charges: 1 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.329879 -0.343517 0.042973 0.248072 -0.238333 -0.191030 0.447477 -0.233886 -0.554556 -0.552317 -0.626011 -0.572987 -0.070186 -0.315321 -0.117070 -0.253564 -0.055459 -0.737939 -0.492949 1.057876 0.190981 0.226387 0.150675 0.149671 0.159295 0.156615 0.157632 0.169092 0.157757 0.152322 0.161926 0.304143 0.198238 0.176198 0.167211 0.187343 0.182902 0.180462 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N C C C C C C C C C C C C C C 0.329879 -0.039374 0.042973 0.248072 -0.238333 -0.191030 0.447477 -0.042904 -0.328168 -0.092677 -0.142672 -0.100982 0.128052 -0.315321 0.059128 -0.086353 0.131884 -0.555038 -0.312487 1.057876 -0.00000 1.57731905e+00 -2.00283955e+00 4.55423065e-01 3.08555035e+02 -1.89185606e+00 2.51525707e+02 -5.15982746e+00 2.47480212e+01 2.51269852e+02 -13.7983 -8.7168 -0.0028 -0.0013 -0.0005 5.4430 17.8315 34.6367 39.8917 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3792 34.4629 39.8706 62.4080 71.6681 85.8686 98.6335 136.9488 161.6630 187.7545 200.0953 221.2847 234.2302 270.6589 274.2527 289.5735 305.6284 319.1716 324.9055 354.5114 374.2150 401.9645 404.0832 416.1874 424.8080 467.2862 515.6987 547.9981 562.5676 633.2085 642.8499 657.7573 687.1391 708.5218 715.8455 772.6403 809.5035 817.5145 838.4845 848.4274 886.3496 906.7922 907.2321 945.0143 947.0304 951.0363 954.4139 970.5338 974.0254 989.0771 1021.1940 1033.4204 1039.6034 1046.0140 1063.1820 1097.2815 1101.6603 1143.0121 1144.3318 1196.7047 1208.9704 1211.4490 1215.8889 1235.3309 1241.1486 1251.1380 1269.4290 1298.5060 1320.8563 1335.0694 1350.8706 1374.8450 1389.2356 1400.3174 1400.7465 1405.6365 1424.6538 1430.9840 1439.3510 1469.0800 1477.2454 1481.4569 1492.1182 1500.4329 1508.1460 1516.8343 1517.6665 1530.8191 1618.4898 1629.1668 3013.9172 3017.5931 3025.4003 3034.0800 3077.8184 3080.7484 3086.1232 3087.5001 3092.8767 3119.4660 3122.5136 3188.5237 3197.2433 3203.7779 3218.7704 3248.2990 3283.3268 3829.8324 6.9853 4.2205 3.4350 4.3304 5.2787 4.3307 5.8337 3.0633 1.7803 7.5171 3.6831 5.3076 1.4706 1.9948 1.9076 3.4458 1.4143 2.0612 4.4367 2.6132 5.1478 1.9838 2.2074 7.4460 3.0349 3.0818 2.6130 2.9732 5.4742 4.4914 6.5053 6.4687 3.2649 4.8099 3.7403 4.5247 3.4448 1.3329 1.6501 4.3442 1.4997 2.7168 1.5193 1.7596 1.7210 1.3960 4.8257 1.2178 1.3451 2.8052 3.9343 3.0430 2.0177 2.1397 2.1801 2.7443 3.2382 2.0892 1.3241 3.6001 1.5828 1.2702 1.9663 3.0758 2.3024 1.4464 2.7314 2.8624 7.7453 1.3235 1.6468 2.1409 1.3236 1.3166 2.0449 1.2610 1.4210 1.2748 2.7713 2.4871 1.0507 1.0453 1.0515 1.0528 1.0601 1.2603 1.6266 3.9609 6.2893 6.2359 1.0360 1.0399 1.0789 1.0421 1.1014 1.1010 1.1019 1.1016 1.0986 1.1007 1.0867 1.0896 1.0912 1.0958 1.0936 1.0972 1.1008 1.0673 0.0012 0.0030 0.0032 0.0099 0.0160 0.0188 0.0334 0.0339 0.0274 0.1561 0.0869 0.1531 0.0475 0.0861 0.0845 0.1702 0.0778 0.1237 0.2759 0.1935 0.4247 0.1889 0.2124 0.7599 0.3227 0.3965 0.4094 0.5261 1.0207 1.0610 1.5839 1.6489 0.9083 1.4226 1.1293 1.5915 1.3300 0.5249 0.6835 1.8424 0.6942 1.3162 0.7368 0.9258 0.9094 0.7439 2.5899 0.6758 0.7519 1.6169 2.4173 1.9147 1.2848 1.3793 1.4519 1.9468 2.3155 1.6082 1.0216 3.0377 1.3630 1.0983 1.7127 2.7655 2.0897 1.3340 2.5933 2.8436 7.9615 1.3899 1.7706 2.3843 1.5051 1.5211 2.3639 1.4680 1.6992 1.5381 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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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 295.10875 0.99989 -0.01149 0.00972 0.01136 0.99984 0.01405 -0.00987 -0.01393 0.99985 asymmetric 1 0.02958 0.00749 0.00685 0.61631 0.15601 0.14268 808252.5 25.00 49.58 57.36 89.79 103.11 123.55 141.91 197.04 232.60 270.14 287.89 318.38 337.01 389.42 394.59 416.63 439.73 459.22 467.47 510.06 538.41 578.34 581.39 598.80 611.20 672.32 741.98 788.45 809.41 911.05 924.92 946.37 988.64 1019.40 1029.94 1111.66 1164.69 1176.22 1206.39 1220.70 1275.26 1304.67 1305.30 1359.66 1362.57 1368.33 1373.19 1396.38 1401.41 1423.06 1469.27 1486.86 1495.76 1504.98 1529.68 1578.74 1585.04 1644.54 1646.44 1721.79 1739.44 1743.00 1749.39 1777.37 1785.74 1800.11 1826.43 1868.26 1900.42 1920.87 1943.60 1978.10 1998.80 2014.74 2015.36 2022.40 2049.76 2058.87 2070.91 2113.68 2125.43 2131.49 2146.83 2158.79 2169.89 2182.39 2183.58 2202.51 2328.65 2344.01 4336.35 4341.64 4352.88 4365.36 4428.29 4432.51 4440.24 4442.22 4449.96 4488.22 4492.60 4587.57 4600.12 4609.52 4631.09 4673.58 4723.97 5510.27 0.307847 0.327233 0.328177 0.258430 -1319.229948 -1319.210562 -1319.209618 -1319.279365 205.342 73.810 146.794 0.000 0.000 0.000 0.889 2.981 42.944 0.889 2.981 34.415 203.564 67.848 69.435 1 0.593 1.986 6.913 2 0.594 1.983 5.554 3 0.594 1.981 5.266 4 0.597 1.972 4.380 5 0.598 1.968 4.107 6 0.601 1.959 3.752 7 0.604 1.950 3.481 8 0.614 1.916 2.846 9 0.622 1.889 2.530 10 0.632 1.857 2.250 11 0.638 1.840 2.132 12 0.648 1.809 1.949 13 0.654 1.788 1.846 14 0.674 1.727 1.592 15 0.677 1.721 1.569 16 0.686 1.693 1.476 17 0.696 1.663 1.386 18 0.705 1.637 1.314 19 0.709 1.626 1.285 20 0.730 1.566 1.146 21 0.745 1.525 1.062 22 0.768 1.466 0.955 23 0.769 1.461 0.948 24 0.779 1.435 0.905 25 0.787 1.416 0.876 26 0.825 1.323 0.745 27 0.871 1.215 0.620 28 0.903 1.144 0.548 29 0.918 1.112 0.519 0.537208e+23 22.730142 52.338086 0.363828e+08 7.560897 17.409608 0.100000e+01 0.000000 0.000000 0.199263e+09 8.299427 19.110137 0.741000e+07 6.869818 15.818342 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0091 -5.0907 1.1576 6.5824 -134.1787 -129.7164 -125.7830 -10.0140 4.1698 11.3991 -4.2860 0.1763 4.1097 -10.0140 4.1698 11.3991 126.7024 -36.3729 -16.6585 2.9468 -36.6314 -16.6809 -5.4179 -23.7376 17.6518 0.4813 -8228.0321 -1654.1922 -840.3632 -81.8332 72.7057 -71.4609 176.3362 -43.5316 56.0101 -1564.8075 -1391.8183 -439.5828 99.8703 19.0643 -35.9226 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1319.5377951 6.862E-9 3.698E-6 0.3078471 0.3272328 -1319.2105623 -1319.2096181 -1319.2793648 -2.8829661,-2.7877501,5.6707161,-7.9301128,1.627585,7.547485 C01 [X(C14H18Cl1N3O2)] 1.6196713 -2.0152438 0.1488933 -1.0928948 0.0520913 0.1546998 0.0835834 -0.1137142 -0.031699 0.1746967 -0.0276177 -0.1623187 -0.7829458 -0.0246631 0.0647288 0.0021772 -0.4954544 0.0317417 0.0703372 0.0012677 -1.3271447 -2.8470851 -0.2608698 -0.0351706 0.0683532 -0.6257794 -0.0516496 -0.0709684 -0.1803418 -0.4561665 -0.3396432 0.0072802 -0.0104353 -0.2059577 -1.1920935 0.0533288 -0.1186088 0.0163991 -0.1007229 -0.3744211 -0.0331779 0.0289266 -0.0310893 -0.2233662 0.1653339 0.0739369 0.5150395 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Gaussian 16 3-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/octanol/CONF17 #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 triadimenol_RR CONF17 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 576 A 556 A 556 881 576 78 78 1718.2531007685 38 38 38 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 -0.0449202067 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.594579 0.000000 5.912851 2.740579 0.000000 6.987460 2.884744 2.358978 0.000000 7.122978 4.128368 3.452680 1.362756 0.000000 7.824248 4.199120 4.200914 2.187707 2.257263 0.000000 9.378657 2.481833 3.799449 3.216921 3.802233 4.830677 0.000000 8.172028 1.429995 2.360635 2.521067 3.546148 4.386365 1.558121 0.000000 6.815472 2.386656 1.418824 1.462803 2.456943 3.617557 2.630647 1.535680 0.000000 10.552577 2.977597 4.813998 4.631814 5.327812 6.133595 1.542164 2.488008 3.908756 0.000000 9.961874 2.950475 4.544969 3.149515 3.492559 4.090261 1.538542 2.576040 3.273277 2.502305 0.000000 9.218264 3.816241 4.258254 3.716490 3.879259 5.502336 1.538998 2.538932 3.030131 2.503725 2.519974 0.000000 7.426008 2.977716 3.023434 1.348645 2.216034 1.323703 3.975040 3.241578 2.544334 5.213275 3.567697 4.798786 0.000000 4.540285 4.089596 1.377185 3.000598 3.750841 4.585692 4.994117 3.665147 2.425029 6.101742 5.671699 5.187305 3.645573 0.000000 7.613722 4.694174 4.327045 2.094761 1.319219 1.363415 4.675955 4.455037 3.498089 6.132218 3.989132 4.969267 2.105979 4.571862 0.000000 4.025843 4.831311 2.337347 4.225440 5.059586 5.548237 6.122227 4.667395 3.659373 7.060072 6.851278 6.423589 4.595202 1.397698 5.734384 0.000000 4.035247 5.019689 2.459164 3.148339 3.364917 4.594810 5.412942 4.361074 2.895201 6.703344 5.959435 5.286356 3.978882 1.395133 4.219814 2.421350 0.000000 2.735725 6.196553 3.627071 5.257054 5.867835 6.378899 7.372319 5.973791 4.836404 8.372667 8.066040 7.524975 5.614218 2.416494 6.468701 1.388592 2.800270 0.000000 2.733662 6.348029 3.707185 4.439466 4.490348 5.571029 6.798628 5.740839 4.289189 8.078513 7.327704 6.584106 5.123904 2.411337 5.174731 2.786310 1.396229 2.421676 0.000000 1.768769 6.834013 4.144670 5.330172 5.617120 6.376695 7.649028 6.410681 5.073870 8.807805 8.258900 7.579793 5.825754 2.771517 6.215244 2.398267 2.407587 1.393061 1.387565 0.000000 8.098850 2.072178 2.459579 3.390980 4.383545 5.376284 2.154875 1.096292 2.088408 2.618136 3.490802 2.774279 4.182686 3.694431 5.402091 4.535649 4.499812 5.833922 5.809020 6.360290 0.000000 6.673873 3.332772 2.075345 2.051086 2.466244 4.202382 2.816783 2.158795 1.088795 4.154057 3.585146 2.616769 3.350471 2.659024 3.727301 3.993542 2.694638 5.000526 4.040646 5.004174 2.445062 0.000000 10.409027 3.349579 4.813501 5.115773 5.870976 6.839905 2.192444 2.720132 4.115948 1.095216 3.472220 2.757082 5.811261 6.054000 6.807522 6.908226 6.720659 8.199330 8.046041 8.689873 2.382334 4.260453 0.000000 10.890967 2.677156 5.006108 4.848048 5.702376 6.109240 2.195762 2.755073 4.254093 1.094019 2.754214 3.474765 5.157883 6.363344 6.341771 7.203804 7.115096 8.565541 8.495686 9.125629 2.983608 4.737733 1.774495 0.000000 11.433001 3.975806 5.792319 5.352842 5.851672 6.718566 2.175699 3.456363 4.763214 1.093607 2.736368 2.735243 5.946239 7.039274 6.610611 8.065194 7.518579 9.352174 8.889691 9.705316 3.632144 4.875436 1.769410 1.762943 0.000000 10.934311 3.919232 5.582602 4.169361 4.308128 4.951486 2.163782 3.510938 4.279494 2.675854 1.094336 2.788592 4.586419 6.695354 4.744138 7.899206 6.908314 9.103155 8.262351 9.249084 4.292253 4.442055 3.697799 3.002145 2.450153 0.000000 9.414569 3.400533 4.423473 2.577143 2.580486 3.338954 2.198925 2.925699 3.080747 3.473496 1.090820 2.747261 3.062709 5.361065 3.011632 6.622731 5.434177 7.732682 6.746210 7.771830 3.916022 3.286556 4.344008 3.794763 3.716325 1.759803 0.000000 10.214182 2.588305 4.660535 3.329081 3.913597 3.904158 2.185666 2.784427 3.586875 2.794229 1.092193 3.480566 3.340425 5.855838 4.163606 6.907819 6.315406 8.169569 7.679435 8.493745 3.749798 4.169111 3.799731 2.600003 3.152593 1.767619 1.771683 0.000000 8.916954 4.096694 4.159026 4.207860 4.486421 6.201271 2.192235 2.724022 3.189100 2.809853 3.485175 1.095393 5.367060 5.011380 5.686814 6.148547 5.167774 7.213642 6.401049 7.308767 2.517145 2.642146 2.617148 3.817095 3.166685 3.807608 3.751313 4.338969 0.000000 8.630359 4.173758 4.133084 3.243428 3.079168 4.963601 2.196213 2.894663 2.823607 3.473159 2.736909 1.093158 4.432615 4.851354 4.218639 6.185518 4.691478 7.173123 5.935751 7.052273 3.298457 2.194881 3.798889 4.344075 3.712235 3.100188 2.510601 3.742034 1.774765 0.000000 10.235458 4.633047 5.343909 4.635051 4.647034 6.219728 2.168965 3.484683 4.092530 2.677465 2.800801 1.093835 5.639609 6.275395 5.632549 7.516906 6.316088 8.608709 7.586350 8.625062 3.708359 3.676521 3.004352 3.698506 2.449900 2.624382 3.125140 3.811004 1.767300 1.761650 0.000000 9.201936 0.963144 3.363730 3.834655 5.063925 5.123228 2.827944 1.965986 3.175137 2.804914 3.463529 4.193430 3.911703 4.721394 5.647979 5.306437 5.755891 6.693942 7.059340 7.447811 2.198302 4.034805 3.017873 2.290026 3.833323 4.285976 4.113861 3.044533 4.349071 4.745373 4.917256 0.000000 7.658332 2.553674 3.004707 2.133168 3.240455 2.154294 4.203034 3.259093 2.872411 5.206905 3.921615 5.257620 1.076857 3.770189 3.162830 4.465849 4.432330 5.579102 5.554512 6.036401 4.111666 3.865914 5.753232 4.956289 6.036169 4.963256 3.688809 3.450210 5.739531 5.083812 6.118341 3.377150 0.000000 8.048312 5.734895 5.334258 3.136238 2.099950 2.156430 5.495368 5.441031 4.483527 6.955604 4.686850 5.627205 3.147349 5.454918 1.079391 6.611562 4.903736 7.215197 5.692039 6.799576 6.380901 4.561660 7.667663 7.211835 7.322112 5.278310 3.634176 4.926367 6.390474 4.778737 6.168634 6.680485 4.175972 0.000000 4.888153 4.558373 2.520504 4.602660 5.634842 5.892564 6.169263 4.633465 3.937948 6.913898 6.946982 6.665402 4.813393 2.145179 6.267984 1.083550 3.396170 2.152576 3.869753 3.387476 4.415337 4.456801 6.714109 6.925234 7.970405 8.001567 6.868660 6.876754 6.369656 6.589920 7.748337 4.873896 4.445471 7.220192 0.000000 4.869391 4.956576 2.764485 2.713220 2.575946 4.216847 4.909446 4.126558 2.633658 6.308069 5.343433 4.616865 3.749968 2.169777 3.567152 3.412305 1.080714 3.880641 2.135785 3.377413 4.404681 2.176849 6.422409 6.814913 7.013148 6.215451 4.713951 5.829060 4.624327 3.875003 5.581729 5.757314 4.420441 4.168894 4.302797 0.000000 2.876974 6.907915 4.485191 6.220561 6.896967 7.242577 8.261940 6.808132 5.779886 9.168572 8.983399 8.481631 6.464249 3.399001 7.438635 2.148309 3.883021 1.082753 3.402724 2.156380 6.602290 6.006691 8.943946 9.294744 10.181177 10.033652 8.700972 9.018951 8.127637 8.188795 9.569032 7.317612 6.306244 8.190288 2.485389 4.963346 0.000000 2.875082 7.146603 4.599210 4.960697 4.714686 5.940740 7.336073 6.441740 4.953253 8.686847 7.778695 6.954981 5.693693 3.392000 5.345079 3.869152 2.149220 3.403393 1.082850 2.151076 6.562777 4.546755 8.692962 9.179290 9.416441 8.645095 7.094764 8.217557 6.813475 6.185595 7.885045 7.902497 6.265571 5.671233 4.952585 2.449558 4.297994 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8387,-.0892,.4693;2.4413,-.9633,-1.6624;-.0942,-.9675,-.6224;1.0232,1.0614,-.1753;.9678,1.979,.8307;1.1581,3.0047,-1.1711;3.5095,-.8372,.5743;2.2313,-1.1497,-.2603;.9617,-.3712,.1142;4.5516,-1.9143,.2106;4.1005,.5467,.254;3.1982,-.9396,2.078;1.1336,1.6949,-1.3608;-1.4055,-.6964,-.3001;1.0574,3.1249,.1833;-2.3503,-1.2934,-1.1395;-1.819,.0941,.7725;-3.7072,-1.1122,-.9071;-3.1834,.2761,1.0067;-4.1117,-.3261,.1695;1.9633,-2.1948,-.0659;.7865,-.4549,1.1855;4.1779,-2.9203,.4291;4.8244,-1.8715,-.848;5.4666,-1.7629,.7902;5.0665,.6542,.7568;3.4626,1.361,.6;4.2656,.6676,-.8189;2.6974,-1.8829,2.3215;2.5677,-.1158,2.4224;4.1284,-.8999,2.6521;2.8621,-1.7513,-2.0224;1.1898,1.1697,-2.2992;1.0458,4.0733,.6986;-2.0092,-1.8995,-1.9704;-1.1121,.5818,1.4285;-4.4386,-1.576,-1.557;-3.5075,.8901,1.8377; 0.6163068 0.1560099 0.1426757 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= 556 RedAO= T EigKep= 1.08D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.48D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53779511613 -1319.53779511624 -0.000000000108 -1319.53779512 2 1.314789143772e+03 -6.531401832367e+03 2.178869784120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. PT1174.800S Fri Sep 3 16:02:59 2021 -101.55688 -19.17245 -19.13295 -14.40773 -14.34994 -14.31713 -10.28760 -10.25007 -10.24551 -10.23773 -10.23616 -10.22730 -10.19204 -10.19189 -10.18736 -10.18717 -10.18558 -10.15477 -10.15392 -10.14853 -9.47142 -7.23586 -7.22631 -7.22605 -1.10666 -1.07926 -1.03571 -0.91542 -0.89629 -0.85817 -0.83976 -0.82117 -0.77301 -0.76526 -0.72397 -0.68391 -0.68323 -0.67270 -0.64184 -0.63583 -0.62017 -0.59238 -0.57191 -0.55347 -0.53973 -0.51156 -0.50590 -0.49251 -0.48246 -0.47672 -0.46520 -0.45327 -0.44656 -0.43895 -0.43570 -0.42898 -0.42355 -0.41756 -0.39573 -0.38838 -0.38633 -0.37889 -0.37593 -0.36528 -0.36032 -0.35693 -0.34716 -0.34623 -0.32848 -0.32497 -0.32325 -0.32095 -0.30331 -0.29665 -0.28703 -0.28029 -0.27309 -0.23739 -0.03000 -0.01773 -0.01602 0.00110 0.00805 0.01022 0.01869 0.02223 0.02512 0.03070 0.03354 0.04149 0.04211 0.04554 0.05180 0.05418 0.05662 0.06030 0.06533 0.07079 0.07217 0.07342 0.08063 0.08219 0.08495 0.08901 0.09412 0.10041 0.10446 0.10731 0.10991 0.11338 0.11851 0.12085 0.12374 0.12883 0.13139 0.13247 0.13660 0.14102 0.14376 0.14793 0.15045 0.15427 0.15529 0.15909 0.16135 0.16346 0.16982 0.17193 0.18016 0.18204 0.18634 0.18848 0.19196 0.19365 0.19543 0.20266 0.20566 0.20805 0.20982 0.21347 0.21423 0.21531 0.21797 0.22058 0.22337 0.22384 0.22702 0.23115 0.23451 0.23753 0.24227 0.24382 0.24676 0.24853 0.25303 0.25389 0.25738 0.26162 0.26390 0.26471 0.26855 0.27297 0.27791 0.27937 0.28495 0.28838 0.29141 0.29645 0.29789 0.30133 0.30453 0.30659 0.31104 0.31322 0.32461 0.32527 0.33287 0.33759 0.34263 0.34739 0.35002 0.35648 0.36196 0.37115 0.37463 0.38346 0.38745 0.39564 0.40092 0.40940 0.41453 0.42918 0.43096 0.43499 0.44362 0.45024 0.45422 0.45862 0.46089 0.46349 0.47332 0.48633 0.49402 0.50069 0.50871 0.51570 0.52690 0.53314 0.53623 0.54595 0.55519 0.55876 0.56290 0.57063 0.57815 0.58869 0.59176 0.59481 0.59588 0.60691 0.61346 0.61889 0.62400 0.62933 0.63325 0.63971 0.64573 0.65320 0.66504 0.66668 0.67329 0.68089 0.68158 0.68391 0.69369 0.69877 0.70281 0.70825 0.71066 0.72172 0.72779 0.73426 0.73657 0.74247 0.74356 0.75510 0.76318 0.76892 0.77258 0.78478 0.79101 0.79504 0.80104 0.80695 0.81881 0.83093 0.84131 0.84426 0.85226 0.85345 0.85490 0.86064 0.86667 0.87153 0.87945 0.88512 0.90241 0.90794 0.91529 0.91745 0.93125 0.94173 0.94439 0.95261 0.96890 0.97212 0.99410 0.99885 1.01266 1.01568 1.02962 1.03672 1.04436 1.04886 1.05574 1.06400 1.07233 1.07634 1.09324 1.09828 1.10269 1.11075 1.12939 1.13214 1.15357 1.16260 1.18033 1.19317 1.20161 1.20806 1.22142 1.23375 1.23981 1.25383 1.26119 1.28564 1.29320 1.30285 1.31244 1.32281 1.33633 1.34159 1.37051 1.37879 1.39458 1.40650 1.42434 1.43186 1.45773 1.46689 1.47453 1.47944 1.49798 1.50286 1.51137 1.51359 1.52353 1.54059 1.54724 1.55141 1.56502 1.56746 1.57052 1.59263 1.59772 1.61115 1.61343 1.61799 1.62145 1.62497 1.64004 1.64239 1.65309 1.66486 1.68057 1.68435 1.69265 1.69719 1.70234 1.71880 1.72285 1.73644 1.74395 1.74690 1.75824 1.76871 1.77069 1.78060 1.78427 1.79258 1.80710 1.81464 1.82690 1.84482 1.85485 1.86114 1.87241 1.88271 1.88877 1.90340 1.90915 1.91423 1.92842 1.92893 1.95007 1.96583 1.97325 1.98361 2.00118 2.01117 2.02405 2.03366 2.04686 2.06193 2.07088 2.07178 2.08490 2.09928 2.11475 2.12542 2.12819 2.13635 2.17021 2.18979 2.19492 2.20612 2.21945 2.23517 2.25570 2.26252 2.28455 2.28884 2.30748 2.31970 2.32621 2.34664 2.35142 2.36598 2.37791 2.39979 2.42084 2.42800 2.43426 2.45082 2.45820 2.46914 2.47721 2.48344 2.49828 2.52817 2.53905 2.54260 2.54361 2.55378 2.56493 2.58094 2.59092 2.59665 2.60957 2.61608 2.63320 2.63912 2.65601 2.66057 2.66823 2.67255 2.68293 2.69220 2.70154 2.70562 2.71621 2.73423 2.74575 2.75631 2.76069 2.76518 2.78101 2.79659 2.80593 2.80772 2.81861 2.82706 2.83796 2.84221 2.86566 2.87255 2.90753 2.91527 2.92609 2.92941 2.93514 2.94413 2.96017 2.97676 3.00337 3.02581 3.02841 3.05406 3.07124 3.08786 3.09391 3.11760 3.12980 3.14674 3.15987 3.18887 3.20301 3.20833 3.21038 3.25252 3.27915 3.28433 3.29592 3.32170 3.34556 3.37456 3.41950 3.45139 3.50206 3.53928 3.58997 3.60677 3.64845 3.65567 3.69599 3.72802 3.79106 3.79618 3.80648 3.80737 3.83085 3.83520 3.84898 3.86515 3.90384 3.92513 3.94570 3.96449 3.99655 4.03770 4.08148 4.13910 4.16071 4.18111 4.21353 4.24930 4.29953 4.30226 4.35178 4.48645 4.66107 4.80321 4.84490 5.05771 5.11179 5.15860 5.42800 5.45606 5.45829 5.69045 5.83082 9.77498 23.58104 23.78402 23.80630 23.82460 23.91199 23.94546 23.96431 23.97159 23.98447 23.99423 24.02144 24.03691 24.09519 24.17314 25.82882 26.12823 26.59546 35.49962 35.53727 35.69355 49.94841 49.99489 215.76583 1-A. Mulliken charges: 1 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.329879 -0.343517 0.042973 0.248072 -0.238332 -0.191030 0.447477 -0.233886 -0.554556 -0.552317 -0.626011 -0.572987 -0.070186 -0.315321 -0.117070 -0.253564 -0.055459 -0.737940 -0.492949 1.057876 0.190981 0.226387 0.150675 0.149671 0.159295 0.156615 0.157632 0.169092 0.157757 0.152322 0.161926 0.304143 0.198238 0.176198 0.167211 0.187343 0.182902 0.180462 -0.00000 4.0091 -5.0907 1.1576 6.5824 -134.1787 -129.7164 -125.7830 -10.0140 4.1698 11.3991 -4.2860 0.1763 4.1097 -10.0140 4.1698 11.3991 126.7024 -36.3729 -16.6585 2.9468 -36.6314 -16.6809 -5.4179 -23.7376 17.6518 0.4813 -8228.0320 -1654.1922 -840.3632 -81.8332 72.7057 -71.4609 176.3362 -43.5316 56.0101 -1564.8075 -1391.8183 -439.5828 99.8703 19.0643 -35.9226 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS23 PAULAPLA 2021-09-03T00:00:00.000 0 Wavefunction triadimenol_RR CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5377951 RMSD=5.714e-09 Dipole=1.6196709,-2.0152436,0.1488933 Quadrupole=-2.882963,-2.7877509,5.6707139,-7.9301125,1.6275842,7.5474844 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.707414409 -0.3380680786 0.4101507658 0 2.6048820739 -0.6843751378 -1.7468358392 0 0.0630118779 -0.9080939728 -0.7470259764 0 1.130508738 1.0478544419 0.0272425994 0 1.0472522663 1.7929243484 1.1652425009 0 1.2277091611 3.1268905156 -0.6467193085 0 3.6545323759 -0.8915747266 0.4925387012 0 2.3896102986 -1.0952417457 -0.3941598399 0 1.0999076321 -0.4134636044 0.0855897987 0 4.7235757941 -1.87459516 -0.0261969721 0 4.2158572943 0.5380257103 0.401604389 0 3.3353676126 -1.2377750783 1.9577333241 0 1.2345325645 1.8635194102 -1.041735232 0 -1.2562579993 -0.7198472538 -0.399565951 0 1.1149536097 3.0286893675 0.7084723626 0 -2.1813341709 -1.1963975197 -1.3326752422 0 -1.6951848697 -0.1184979158 0.7803143345 0 -3.5436625837 -1.0836980009 -1.0886510344 0 -3.0649311021 -0.0053613359 1.0261828226 0 -3.9734198385 -0.4871082466 0.0945681506 0 2.144316719 -2.1634796406 -0.3705903644 0 0.9194146259 -0.6697273302 1.1282911531 0 4.3714698261 -2.9103397169 0.0262775703 0 5.0025184033 -1.658644914 -1.0617809959 0 5.6308102957 -1.7973440124 0.5795541731 0 5.1756659237 0.5852280739 0.9251592292 0 3.5570471268 1.2732883704 0.8655501471 0 4.3854830344 0.8310655051 -0.6367795029 0 2.8546293659 -2.2182846216 2.0436320446 0 2.6838048724 -0.4927062253 2.421772113 0 4.2604476937 -1.2695566361 2.5405633457 0 3.0461169262 -1.3960620165 -2.222713045 0 1.3092136451 1.4950913335 -2.0508454954 0 1.0780559746 3.8829043152 1.3672905449 0 -1.820807416 -1.6556711884 -2.2454563281 0 -1.0041401324 0.2741614992 1.5125833754 0 -4.2596940435 -1.4542548738 -1.8113831059 0 -3.4087075284 0.4619066501 1.9405367516 Gaussian 16 3-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7074,-.3381,.4102;2.6049,-.6844,-1.7468;.063,-.9081,-.747;1.1305,1.0479,.0272;1.0473,1.7929,1.1652;1.2277,3.1269,-.6467;3.6545,-.8916,.4925;2.3896,-1.0952,-.3942;1.0999,-.4135,.0856;4.7236,-1.8746,-.0262;4.2159,.538,.4016;3.3354,-1.2378,1.9577;1.2345,1.8635,-1.0417;-1.2563,-.7198,-.3996;1.115,3.0287,.7085;-2.1813,-1.1964,-1.3327;-1.6952,-.1185,.7803;-3.5437,-1.0837,-1.0887;-3.0649,-.0054,1.0262;-3.9734,-.4871,.0946;2.1443,-2.1635,-.3706;.9194,-.6697,1.1283;4.3715,-2.9103,.0263;5.0025,-1.6586,-1.0618;5.6308,-1.7973,.5796;5.1757,.5852,.9252;3.557,1.2733,.8656;4.3855,.8311,-.6368;2.8546,-2.2183,2.0436;2.6838,-.4927,2.4218;4.2604,-1.2696,2.5406;3.0461,-1.3961,-2.2227;1.3092,1.4951,-2.0508;1.0781,3.8829,1.3673;-1.8208,-1.6557,-2.2455;-1.0041,.2742,1.5126;-4.2597,-1.4543,-1.8114;-3.4087,.4619,1.9405; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/octanol/CONF17 #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 triadimenol_RR CONF17 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 576 A 556 A 556 881 576 78 78 1718.2531007685 38 38 38 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 -0.0449202067 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.594579 0.000000 5.912851 2.740579 0.000000 6.987460 2.884744 2.358978 0.000000 7.122978 4.128368 3.452680 1.362756 0.000000 7.824248 4.199120 4.200914 2.187707 2.257263 0.000000 9.378657 2.481833 3.799449 3.216921 3.802233 4.830677 0.000000 8.172028 1.429995 2.360635 2.521067 3.546148 4.386365 1.558121 0.000000 6.815472 2.386656 1.418824 1.462803 2.456943 3.617557 2.630647 1.535680 0.000000 10.552577 2.977597 4.813998 4.631814 5.327812 6.133595 1.542164 2.488008 3.908756 0.000000 9.961874 2.950475 4.544969 3.149515 3.492559 4.090261 1.538542 2.576040 3.273277 2.502305 0.000000 9.218264 3.816241 4.258254 3.716490 3.879259 5.502336 1.538998 2.538932 3.030131 2.503725 2.519974 0.000000 7.426008 2.977716 3.023434 1.348645 2.216034 1.323703 3.975040 3.241578 2.544334 5.213275 3.567697 4.798786 0.000000 4.540285 4.089596 1.377185 3.000598 3.750841 4.585692 4.994117 3.665147 2.425029 6.101742 5.671699 5.187305 3.645573 0.000000 7.613722 4.694174 4.327045 2.094761 1.319219 1.363415 4.675955 4.455037 3.498089 6.132218 3.989132 4.969267 2.105979 4.571862 0.000000 4.025843 4.831311 2.337347 4.225440 5.059586 5.548237 6.122227 4.667395 3.659373 7.060072 6.851278 6.423589 4.595202 1.397698 5.734384 0.000000 4.035247 5.019689 2.459164 3.148339 3.364917 4.594810 5.412942 4.361074 2.895201 6.703344 5.959435 5.286356 3.978882 1.395133 4.219814 2.421350 0.000000 2.735725 6.196553 3.627071 5.257054 5.867835 6.378899 7.372319 5.973791 4.836404 8.372667 8.066040 7.524975 5.614218 2.416494 6.468701 1.388592 2.800270 0.000000 2.733662 6.348029 3.707185 4.439466 4.490348 5.571029 6.798628 5.740839 4.289189 8.078513 7.327704 6.584106 5.123904 2.411337 5.174731 2.786310 1.396229 2.421676 0.000000 1.768769 6.834013 4.144670 5.330172 5.617120 6.376695 7.649028 6.410681 5.073870 8.807805 8.258900 7.579793 5.825754 2.771517 6.215244 2.398267 2.407587 1.393061 1.387565 0.000000 8.098850 2.072178 2.459579 3.390980 4.383545 5.376284 2.154875 1.096292 2.088408 2.618136 3.490802 2.774279 4.182686 3.694431 5.402091 4.535649 4.499812 5.833922 5.809020 6.360290 0.000000 6.673873 3.332772 2.075345 2.051086 2.466244 4.202382 2.816783 2.158795 1.088795 4.154057 3.585146 2.616769 3.350471 2.659024 3.727301 3.993542 2.694638 5.000526 4.040646 5.004174 2.445062 0.000000 10.409027 3.349579 4.813501 5.115773 5.870976 6.839905 2.192444 2.720132 4.115948 1.095216 3.472220 2.757082 5.811261 6.054000 6.807522 6.908226 6.720659 8.199330 8.046041 8.689873 2.382334 4.260453 0.000000 10.890967 2.677156 5.006108 4.848048 5.702376 6.109240 2.195762 2.755073 4.254093 1.094019 2.754214 3.474765 5.157883 6.363344 6.341771 7.203804 7.115096 8.565541 8.495686 9.125629 2.983608 4.737733 1.774495 0.000000 11.433001 3.975806 5.792319 5.352842 5.851672 6.718566 2.175699 3.456363 4.763214 1.093607 2.736368 2.735243 5.946239 7.039274 6.610611 8.065194 7.518579 9.352174 8.889691 9.705316 3.632144 4.875436 1.769410 1.762943 0.000000 10.934311 3.919232 5.582602 4.169361 4.308128 4.951486 2.163782 3.510938 4.279494 2.675854 1.094336 2.788592 4.586419 6.695354 4.744138 7.899206 6.908314 9.103155 8.262351 9.249084 4.292253 4.442055 3.697799 3.002145 2.450153 0.000000 9.414569 3.400533 4.423473 2.577143 2.580486 3.338954 2.198925 2.925699 3.080747 3.473496 1.090820 2.747261 3.062709 5.361065 3.011632 6.622731 5.434177 7.732682 6.746210 7.771830 3.916022 3.286556 4.344008 3.794763 3.716325 1.759803 0.000000 10.214182 2.588305 4.660535 3.329081 3.913597 3.904158 2.185666 2.784427 3.586875 2.794229 1.092193 3.480566 3.340425 5.855838 4.163606 6.907819 6.315406 8.169569 7.679435 8.493745 3.749798 4.169111 3.799731 2.600003 3.152593 1.767619 1.771683 0.000000 8.916954 4.096694 4.159026 4.207860 4.486421 6.201271 2.192235 2.724022 3.189100 2.809853 3.485175 1.095393 5.367060 5.011380 5.686814 6.148547 5.167774 7.213642 6.401049 7.308767 2.517145 2.642146 2.617148 3.817095 3.166685 3.807608 3.751313 4.338969 0.000000 8.630359 4.173758 4.133084 3.243428 3.079168 4.963601 2.196213 2.894663 2.823607 3.473159 2.736909 1.093158 4.432615 4.851354 4.218639 6.185518 4.691478 7.173123 5.935751 7.052273 3.298457 2.194881 3.798889 4.344075 3.712235 3.100188 2.510601 3.742034 1.774765 0.000000 10.235458 4.633047 5.343909 4.635051 4.647034 6.219728 2.168965 3.484683 4.092530 2.677465 2.800801 1.093835 5.639609 6.275395 5.632549 7.516906 6.316088 8.608709 7.586350 8.625062 3.708359 3.676521 3.004352 3.698506 2.449900 2.624382 3.125140 3.811004 1.767300 1.761650 0.000000 9.201936 0.963144 3.363730 3.834655 5.063925 5.123228 2.827944 1.965986 3.175137 2.804914 3.463529 4.193430 3.911703 4.721394 5.647979 5.306437 5.755891 6.693942 7.059340 7.447811 2.198302 4.034805 3.017873 2.290026 3.833323 4.285976 4.113861 3.044533 4.349071 4.745373 4.917256 0.000000 7.658332 2.553674 3.004707 2.133168 3.240455 2.154294 4.203034 3.259093 2.872411 5.206905 3.921615 5.257620 1.076857 3.770189 3.162830 4.465849 4.432330 5.579102 5.554512 6.036401 4.111666 3.865914 5.753232 4.956289 6.036169 4.963256 3.688809 3.450210 5.739531 5.083812 6.118341 3.377150 0.000000 8.048312 5.734895 5.334258 3.136238 2.099950 2.156430 5.495368 5.441031 4.483527 6.955604 4.686850 5.627205 3.147349 5.454918 1.079391 6.611562 4.903736 7.215197 5.692039 6.799576 6.380901 4.561660 7.667663 7.211835 7.322112 5.278310 3.634176 4.926367 6.390474 4.778737 6.168634 6.680485 4.175972 0.000000 4.888153 4.558373 2.520504 4.602660 5.634842 5.892564 6.169263 4.633465 3.937948 6.913898 6.946982 6.665402 4.813393 2.145179 6.267984 1.083550 3.396170 2.152576 3.869753 3.387476 4.415337 4.456801 6.714109 6.925234 7.970405 8.001567 6.868660 6.876754 6.369656 6.589920 7.748337 4.873896 4.445471 7.220192 0.000000 4.869391 4.956576 2.764485 2.713220 2.575946 4.216847 4.909446 4.126558 2.633658 6.308069 5.343433 4.616865 3.749968 2.169777 3.567152 3.412305 1.080714 3.880641 2.135785 3.377413 4.404681 2.176849 6.422409 6.814913 7.013148 6.215451 4.713951 5.829060 4.624327 3.875003 5.581729 5.757314 4.420441 4.168894 4.302797 0.000000 2.876974 6.907915 4.485191 6.220561 6.896967 7.242577 8.261940 6.808132 5.779886 9.168572 8.983399 8.481631 6.464249 3.399001 7.438635 2.148309 3.883021 1.082753 3.402724 2.156380 6.602290 6.006691 8.943946 9.294744 10.181177 10.033652 8.700972 9.018951 8.127637 8.188795 9.569032 7.317612 6.306244 8.190288 2.485389 4.963346 0.000000 2.875082 7.146603 4.599210 4.960697 4.714686 5.940740 7.336073 6.441740 4.953253 8.686847 7.778695 6.954981 5.693693 3.392000 5.345079 3.869152 2.149220 3.403393 1.082850 2.151076 6.562777 4.546755 8.692962 9.179290 9.416441 8.645095 7.094764 8.217557 6.813475 6.185595 7.885045 7.902497 6.265571 5.671233 4.952585 2.449558 4.297994 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8387,-.0892,.4693;2.4413,-.9633,-1.6624;-.0942,-.9675,-.6224;1.0232,1.0614,-.1753;.9678,1.979,.8307;1.1581,3.0047,-1.1711;3.5095,-.8372,.5743;2.2313,-1.1497,-.2603;.9617,-.3712,.1142;4.5516,-1.9143,.2106;4.1005,.5467,.254;3.1982,-.9396,2.078;1.1336,1.6949,-1.3608;-1.4055,-.6964,-.3001;1.0574,3.1249,.1833;-2.3503,-1.2934,-1.1395;-1.819,.0941,.7725;-3.7072,-1.1122,-.9071;-3.1834,.2761,1.0067;-4.1117,-.3261,.1695;1.9633,-2.1948,-.0659;.7865,-.4549,1.1855;4.1779,-2.9203,.4291;4.8244,-1.8715,-.848;5.4666,-1.7629,.7902;5.0665,.6542,.7568;3.4626,1.361,.6;4.2656,.6676,-.8189;2.6974,-1.8829,2.3215;2.5677,-.1158,2.4224;4.1284,-.8999,2.6521;2.8621,-1.7513,-2.0224;1.1898,1.1697,-2.2992;1.0458,4.0733,.6986;-2.0092,-1.8995,-1.9704;-1.1121,.5818,1.4285;-4.4386,-1.576,-1.557;-3.5075,.8901,1.8377; 0.6163068 0.1560099 0.1426757 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= 556 RedAO= T EigKep= 1.08D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.48D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53779511613 -1319.53779511624 -0.000000000116 -1319.53779512 2 1.314789143772e+03 -6.531401832367e+03 2.178869784120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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 4.8707 254.55 0.0361 0.000 77 80 0.24857 78 79 0.65517 -1319.35879855 2 Singlet-A 5.3314 232.55 0.0045 0.000 78 81 0.69462 3 Singlet-A 5.5114 224.96 0.2689 0.000 77 79 -0.23339 78 80 0.65017 4 Singlet-A 5.6560 219.21 0.0012 0.000 78 82 0.42928 78 83 0.49486 78 84 0.22201 5 Singlet-A 5.8753 211.03 0.0033 0.000 78 82 -0.41507 78 83 0.48059 78 84 -0.28001 6 Singlet-A 6.1206 202.57 0.0044 0.000 78 82 -0.34725 78 84 0.58871 78 88 -0.11838 7 Singlet-A 6.1804 200.61 0.0142 0.000 74 81 0.25292 76 79 0.60981 77 79 0.14111 77 81 0.11606 8 Singlet-A 6.2187 199.37 0.0077 0.000 74 79 0.14855 74 81 0.57229 76 79 -0.29102 76 81 0.11718 77 81 0.15890 9 Singlet-A 6.3308 195.84 0.1633 0.000 74 81 -0.19320 76 79 -0.10798 77 79 0.34095 77 81 0.54620 78 80 0.10377 10 Singlet-A 6.3925 193.95 0.0581 0.000 75 79 -0.30300 77 80 0.24891 78 85 0.51740 78 88 -0.11520 78 89 -0.13374 PT33692.900S Fri Sep 3 16:38:28 2021 -101.55688 -19.17245 -19.13295 -14.40773 -14.34994 -14.31713 -10.28760 -10.25007 -10.24551 -10.23773 -10.23616 -10.22730 -10.19204 -10.19189 -10.18736 -10.18717 -10.18558 -10.15477 -10.15392 -10.14853 -9.47142 -7.23586 -7.22631 -7.22605 -1.10666 -1.07926 -1.03571 -0.91542 -0.89629 -0.85817 -0.83976 -0.82117 -0.77301 -0.76526 -0.72397 -0.68391 -0.68323 -0.67270 -0.64184 -0.63583 -0.62017 -0.59238 -0.57191 -0.55347 -0.53973 -0.51156 -0.50590 -0.49251 -0.48246 -0.47672 -0.46520 -0.45327 -0.44656 -0.43895 -0.43570 -0.42898 -0.42355 -0.41756 -0.39573 -0.38838 -0.38633 -0.37889 -0.37593 -0.36528 -0.36032 -0.35693 -0.34716 -0.34623 -0.32848 -0.32497 -0.32325 -0.32095 -0.30331 -0.29665 -0.28703 -0.28029 -0.27309 -0.23739 -0.03000 -0.01773 -0.01602 0.00110 0.00805 0.01022 0.01869 0.02223 0.02512 0.03070 0.03354 0.04149 0.04211 0.04554 0.05180 0.05418 0.05662 0.06030 0.06533 0.07079 0.07217 0.07342 0.08063 0.08219 0.08495 0.08901 0.09412 0.10041 0.10446 0.10731 0.10991 0.11338 0.11851 0.12085 0.12374 0.12883 0.13139 0.13247 0.13660 0.14102 0.14376 0.14793 0.15045 0.15427 0.15529 0.15909 0.16135 0.16346 0.16982 0.17193 0.18016 0.18204 0.18634 0.18848 0.19196 0.19365 0.19543 0.20266 0.20566 0.20805 0.20982 0.21347 0.21423 0.21531 0.21797 0.22058 0.22337 0.22384 0.22702 0.23115 0.23451 0.23753 0.24227 0.24382 0.24676 0.24853 0.25303 0.25389 0.25738 0.26162 0.26390 0.26471 0.26855 0.27297 0.27791 0.27937 0.28495 0.28838 0.29141 0.29645 0.29789 0.30133 0.30453 0.30659 0.31104 0.31322 0.32461 0.32527 0.33287 0.33759 0.34263 0.34739 0.35002 0.35648 0.36196 0.37115 0.37463 0.38346 0.38745 0.39564 0.40092 0.40940 0.41453 0.42918 0.43096 0.43499 0.44362 0.45024 0.45422 0.45862 0.46089 0.46349 0.47332 0.48633 0.49402 0.50069 0.50871 0.51570 0.52690 0.53314 0.53623 0.54595 0.55519 0.55876 0.56290 0.57063 0.57815 0.58869 0.59176 0.59481 0.59588 0.60691 0.61346 0.61889 0.62400 0.62933 0.63325 0.63971 0.64573 0.65320 0.66504 0.66668 0.67329 0.68089 0.68158 0.68391 0.69369 0.69877 0.70281 0.70825 0.71066 0.72172 0.72779 0.73426 0.73657 0.74247 0.74356 0.75510 0.76318 0.76892 0.77258 0.78478 0.79101 0.79504 0.80104 0.80695 0.81881 0.83093 0.84131 0.84426 0.85226 0.85345 0.85490 0.86064 0.86667 0.87153 0.87945 0.88512 0.90241 0.90794 0.91529 0.91745 0.93125 0.94173 0.94439 0.95261 0.96890 0.97212 0.99410 0.99885 1.01266 1.01568 1.02962 1.03672 1.04436 1.04886 1.05574 1.06400 1.07233 1.07634 1.09324 1.09828 1.10269 1.11075 1.12939 1.13214 1.15357 1.16260 1.18033 1.19317 1.20161 1.20806 1.22142 1.23375 1.23981 1.25383 1.26119 1.28564 1.29320 1.30285 1.31244 1.32281 1.33633 1.34159 1.37051 1.37879 1.39458 1.40650 1.42434 1.43186 1.45773 1.46689 1.47453 1.47944 1.49798 1.50286 1.51137 1.51359 1.52353 1.54059 1.54724 1.55141 1.56502 1.56746 1.57052 1.59263 1.59772 1.61115 1.61343 1.61799 1.62145 1.62497 1.64004 1.64239 1.65309 1.66486 1.68057 1.68435 1.69265 1.69719 1.70234 1.71880 1.72285 1.73644 1.74395 1.74690 1.75824 1.76871 1.77069 1.78060 1.78427 1.79258 1.80710 1.81464 1.82690 1.84482 1.85485 1.86114 1.87241 1.88271 1.88877 1.90340 1.90915 1.91423 1.92842 1.92893 1.95007 1.96583 1.97325 1.98361 2.00118 2.01117 2.02405 2.03366 2.04686 2.06193 2.07088 2.07178 2.08490 2.09928 2.11475 2.12542 2.12819 2.13635 2.17021 2.18979 2.19492 2.20612 2.21945 2.23517 2.25570 2.26252 2.28455 2.28884 2.30748 2.31970 2.32621 2.34664 2.35142 2.36598 2.37791 2.39979 2.42084 2.42800 2.43426 2.45082 2.45820 2.46914 2.47721 2.48344 2.49828 2.52817 2.53905 2.54260 2.54361 2.55378 2.56493 2.58094 2.59092 2.59665 2.60957 2.61608 2.63320 2.63912 2.65601 2.66057 2.66823 2.67255 2.68293 2.69220 2.70154 2.70562 2.71621 2.73423 2.74575 2.75631 2.76069 2.76518 2.78101 2.79659 2.80593 2.80772 2.81861 2.82706 2.83796 2.84221 2.86566 2.87255 2.90753 2.91527 2.92609 2.92941 2.93514 2.94413 2.96017 2.97676 3.00337 3.02581 3.02841 3.05406 3.07124 3.08786 3.09391 3.11760 3.12980 3.14674 3.15987 3.18887 3.20301 3.20833 3.21038 3.25252 3.27915 3.28433 3.29592 3.32170 3.34556 3.37456 3.41950 3.45139 3.50206 3.53928 3.58997 3.60677 3.64845 3.65567 3.69599 3.72802 3.79106 3.79618 3.80648 3.80737 3.83085 3.83520 3.84898 3.86515 3.90384 3.92513 3.94570 3.96449 3.99655 4.03770 4.08148 4.13910 4.16071 4.18111 4.21353 4.24930 4.29953 4.30226 4.35178 4.48645 4.66107 4.80321 4.84490 5.05771 5.11179 5.15860 5.42800 5.45606 5.45829 5.69045 5.83082 9.77498 23.58104 23.78402 23.80630 23.82460 23.91199 23.94546 23.96431 23.97159 23.98447 23.99423 24.02144 24.03691 24.09519 24.17314 25.82882 26.12823 26.59546 35.49962 35.53727 35.69355 49.94841 49.99489 215.76583 1-A. Mulliken charges: 1 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.329879 -0.343517 0.042973 0.248072 -0.238332 -0.191030 0.447477 -0.233886 -0.554556 -0.552317 -0.626011 -0.572987 -0.070186 -0.315321 -0.117070 -0.253564 -0.055459 -0.737940 -0.492949 1.057876 0.190981 0.226387 0.150675 0.149671 0.159295 0.156615 0.157632 0.169092 0.157757 0.152322 0.161926 0.304143 0.198238 0.176198 0.167211 0.187343 0.182902 0.180462 -0.00000 4.0091 -5.0907 1.1576 6.5824 -134.1787 -129.7164 -125.7830 -10.0140 4.1698 11.3991 -4.2860 0.1763 4.1097 -10.0140 4.1698 11.3991 126.7024 -36.3729 -16.6585 2.9468 -36.6314 -16.6809 -5.4179 -23.7376 17.6518 0.4813 -8228.0320 -1654.1922 -840.3632 -81.8332 72.7057 -71.4609 176.3362 -43.5316 56.0101 -1564.8075 -1391.8183 -439.5828 99.8703 19.0643 -35.9226 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS23 PAULAPLA 2021-09-03T00:00:00.000 0 Electronic spectrum triadimenol_RR CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5377951 RMSD=5.628e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.707414409 -0.3380680786 0.4101507658 0 2.6048820739 -0.6843751378 -1.7468358392 0 0.0630118779 -0.9080939728 -0.7470259764 0 1.130508738 1.0478544419 0.0272425994 0 1.0472522663 1.7929243484 1.1652425009 0 1.2277091611 3.1268905156 -0.6467193085 0 3.6545323759 -0.8915747266 0.4925387012 0 2.3896102986 -1.0952417457 -0.3941598399 0 1.0999076321 -0.4134636044 0.0855897987 0 4.7235757941 -1.87459516 -0.0261969721 0 4.2158572943 0.5380257103 0.401604389 0 3.3353676126 -1.2377750783 1.9577333241 0 1.2345325645 1.8635194102 -1.041735232 0 -1.2562579993 -0.7198472538 -0.399565951 0 1.1149536097 3.0286893675 0.7084723626 0 -2.1813341709 -1.1963975197 -1.3326752422 0 -1.6951848697 -0.1184979158 0.7803143345 0 -3.5436625837 -1.0836980009 -1.0886510344 0 -3.0649311021 -0.0053613359 1.0261828226 0 -3.9734198385 -0.4871082466 0.0945681506 0 2.144316719 -2.1634796406 -0.3705903644 0 0.9194146259 -0.6697273302 1.1282911531 0 4.3714698261 -2.9103397169 0.0262775703 0 5.0025184033 -1.658644914 -1.0617809959 0 5.6308102957 -1.7973440124 0.5795541731 0 5.1756659237 0.5852280739 0.9251592292 0 3.5570471268 1.2732883704 0.8655501471 0 4.3854830344 0.8310655051 -0.6367795029 0 2.8546293659 -2.2182846216 2.0436320446 0 2.6838048724 -0.4927062253 2.421772113 0 4.2604476937 -1.2695566361 2.5405633457 0 3.0461169262 -1.3960620165 -2.222713045 0 1.3092136451 1.4950913335 -2.0508454954 0 1.0780559746 3.8829043152 1.3672905449 0 -1.820807416 -1.6556711884 -2.2454563281 0 -1.0041401324 0.2741614992 1.5125833754 0 -4.2596940435 -1.4542548738 -1.8113831059 0 -3.4087075284 0.4619066501 1.9405367516 Gaussian 16 3-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7074,-.3381,.4102;2.6049,-.6844,-1.7468;.063,-.9081,-.747;1.1305,1.0479,.0272;1.0473,1.7929,1.1652;1.2277,3.1269,-.6467;3.6545,-.8916,.4925;2.3896,-1.0952,-.3942;1.0999,-.4135,.0856;4.7236,-1.8746,-.0262;4.2159,.538,.4016;3.3354,-1.2378,1.9577;1.2345,1.8635,-1.0417;-1.2563,-.7198,-.3996;1.115,3.0287,.7085;-2.1813,-1.1964,-1.3327;-1.6952,-.1185,.7803;-3.5437,-1.0837,-1.0887;-3.0649,-.0054,1.0262;-3.9734,-.4871,.0946;2.1443,-2.1635,-.3706;.9194,-.6697,1.1283;4.3715,-2.9103,.0263;5.0025,-1.6586,-1.0618;5.6308,-1.7973,.5796;5.1757,.5852,.9252;3.557,1.2733,.8656;4.3855,.8311,-.6368;2.8546,-2.2183,2.0436;2.6838,-.4927,2.4218;4.2604,-1.2696,2.5406;3.0461,-1.3961,-2.2227;1.3092,1.4951,-2.0508;1.0781,3.8829,1.3673;-1.8208,-1.6557,-2.2455;-1.0041,.2742,1.5126;-4.2597,-1.4543,-1.8114;-3.4087,.4619,1.9405; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/octanol/CONF17 #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 triadimenol_RR CONF17 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1070 A 950 A 950 1375 1070 78 78 1718.2531007685 38 38 38 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 -0.0449202067 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.594579 0.000000 5.912851 2.740579 0.000000 6.987460 2.884744 2.358978 0.000000 7.122978 4.128368 3.452680 1.362756 0.000000 7.824248 4.199120 4.200914 2.187707 2.257263 0.000000 9.378657 2.481833 3.799449 3.216921 3.802233 4.830677 0.000000 8.172028 1.429995 2.360635 2.521067 3.546148 4.386365 1.558121 0.000000 6.815472 2.386656 1.418824 1.462803 2.456943 3.617557 2.630647 1.535680 0.000000 10.552577 2.977597 4.813998 4.631814 5.327812 6.133595 1.542164 2.488008 3.908756 0.000000 9.961874 2.950475 4.544969 3.149515 3.492559 4.090261 1.538542 2.576040 3.273277 2.502305 0.000000 9.218264 3.816241 4.258254 3.716490 3.879259 5.502336 1.538998 2.538932 3.030131 2.503725 2.519974 0.000000 7.426008 2.977716 3.023434 1.348645 2.216034 1.323703 3.975040 3.241578 2.544334 5.213275 3.567697 4.798786 0.000000 4.540285 4.089596 1.377185 3.000598 3.750841 4.585692 4.994117 3.665147 2.425029 6.101742 5.671699 5.187305 3.645573 0.000000 7.613722 4.694174 4.327045 2.094761 1.319219 1.363415 4.675955 4.455037 3.498089 6.132218 3.989132 4.969267 2.105979 4.571862 0.000000 4.025843 4.831311 2.337347 4.225440 5.059586 5.548237 6.122227 4.667395 3.659373 7.060072 6.851278 6.423589 4.595202 1.397698 5.734384 0.000000 4.035247 5.019689 2.459164 3.148339 3.364917 4.594810 5.412942 4.361074 2.895201 6.703344 5.959435 5.286356 3.978882 1.395133 4.219814 2.421350 0.000000 2.735725 6.196553 3.627071 5.257054 5.867835 6.378899 7.372319 5.973791 4.836404 8.372667 8.066040 7.524975 5.614218 2.416494 6.468701 1.388592 2.800270 0.000000 2.733662 6.348029 3.707185 4.439466 4.490348 5.571029 6.798628 5.740839 4.289189 8.078513 7.327704 6.584106 5.123904 2.411337 5.174731 2.786310 1.396229 2.421676 0.000000 1.768769 6.834013 4.144670 5.330172 5.617120 6.376695 7.649028 6.410681 5.073870 8.807805 8.258900 7.579793 5.825754 2.771517 6.215244 2.398267 2.407587 1.393061 1.387565 0.000000 8.098850 2.072178 2.459579 3.390980 4.383545 5.376284 2.154875 1.096292 2.088408 2.618136 3.490802 2.774279 4.182686 3.694431 5.402091 4.535649 4.499812 5.833922 5.809020 6.360290 0.000000 6.673873 3.332772 2.075345 2.051086 2.466244 4.202382 2.816783 2.158795 1.088795 4.154057 3.585146 2.616769 3.350471 2.659024 3.727301 3.993542 2.694638 5.000526 4.040646 5.004174 2.445062 0.000000 10.409027 3.349579 4.813501 5.115773 5.870976 6.839905 2.192444 2.720132 4.115948 1.095216 3.472220 2.757082 5.811261 6.054000 6.807522 6.908226 6.720659 8.199330 8.046041 8.689873 2.382334 4.260453 0.000000 10.890967 2.677156 5.006108 4.848048 5.702376 6.109240 2.195762 2.755073 4.254093 1.094019 2.754214 3.474765 5.157883 6.363344 6.341771 7.203804 7.115096 8.565541 8.495686 9.125629 2.983608 4.737733 1.774495 0.000000 11.433001 3.975806 5.792319 5.352842 5.851672 6.718566 2.175699 3.456363 4.763214 1.093607 2.736368 2.735243 5.946239 7.039274 6.610611 8.065194 7.518579 9.352174 8.889691 9.705316 3.632144 4.875436 1.769410 1.762943 0.000000 10.934311 3.919232 5.582602 4.169361 4.308128 4.951486 2.163782 3.510938 4.279494 2.675854 1.094336 2.788592 4.586419 6.695354 4.744138 7.899206 6.908314 9.103155 8.262351 9.249084 4.292253 4.442055 3.697799 3.002145 2.450153 0.000000 9.414569 3.400533 4.423473 2.577143 2.580486 3.338954 2.198925 2.925699 3.080747 3.473496 1.090820 2.747261 3.062709 5.361065 3.011632 6.622731 5.434177 7.732682 6.746210 7.771830 3.916022 3.286556 4.344008 3.794763 3.716325 1.759803 0.000000 10.214182 2.588305 4.660535 3.329081 3.913597 3.904158 2.185666 2.784427 3.586875 2.794229 1.092193 3.480566 3.340425 5.855838 4.163606 6.907819 6.315406 8.169569 7.679435 8.493745 3.749798 4.169111 3.799731 2.600003 3.152593 1.767619 1.771683 0.000000 8.916954 4.096694 4.159026 4.207860 4.486421 6.201271 2.192235 2.724022 3.189100 2.809853 3.485175 1.095393 5.367060 5.011380 5.686814 6.148547 5.167774 7.213642 6.401049 7.308767 2.517145 2.642146 2.617148 3.817095 3.166685 3.807608 3.751313 4.338969 0.000000 8.630359 4.173758 4.133084 3.243428 3.079168 4.963601 2.196213 2.894663 2.823607 3.473159 2.736909 1.093158 4.432615 4.851354 4.218639 6.185518 4.691478 7.173123 5.935751 7.052273 3.298457 2.194881 3.798889 4.344075 3.712235 3.100188 2.510601 3.742034 1.774765 0.000000 10.235458 4.633047 5.343909 4.635051 4.647034 6.219728 2.168965 3.484683 4.092530 2.677465 2.800801 1.093835 5.639609 6.275395 5.632549 7.516906 6.316088 8.608709 7.586350 8.625062 3.708359 3.676521 3.004352 3.698506 2.449900 2.624382 3.125140 3.811004 1.767300 1.761650 0.000000 9.201936 0.963144 3.363730 3.834655 5.063925 5.123228 2.827944 1.965986 3.175137 2.804914 3.463529 4.193430 3.911703 4.721394 5.647979 5.306437 5.755891 6.693942 7.059340 7.447811 2.198302 4.034805 3.017873 2.290026 3.833323 4.285976 4.113861 3.044533 4.349071 4.745373 4.917256 0.000000 7.658332 2.553674 3.004707 2.133168 3.240455 2.154294 4.203034 3.259093 2.872411 5.206905 3.921615 5.257620 1.076857 3.770189 3.162830 4.465849 4.432330 5.579102 5.554512 6.036401 4.111666 3.865914 5.753232 4.956289 6.036169 4.963256 3.688809 3.450210 5.739531 5.083812 6.118341 3.377150 0.000000 8.048312 5.734895 5.334258 3.136238 2.099950 2.156430 5.495368 5.441031 4.483527 6.955604 4.686850 5.627205 3.147349 5.454918 1.079391 6.611562 4.903736 7.215197 5.692039 6.799576 6.380901 4.561660 7.667663 7.211835 7.322112 5.278310 3.634176 4.926367 6.390474 4.778737 6.168634 6.680485 4.175972 0.000000 4.888153 4.558373 2.520504 4.602660 5.634842 5.892564 6.169263 4.633465 3.937948 6.913898 6.946982 6.665402 4.813393 2.145179 6.267984 1.083550 3.396170 2.152576 3.869753 3.387476 4.415337 4.456801 6.714109 6.925234 7.970405 8.001567 6.868660 6.876754 6.369656 6.589920 7.748337 4.873896 4.445471 7.220192 0.000000 4.869391 4.956576 2.764485 2.713220 2.575946 4.216847 4.909446 4.126558 2.633658 6.308069 5.343433 4.616865 3.749968 2.169777 3.567152 3.412305 1.080714 3.880641 2.135785 3.377413 4.404681 2.176849 6.422409 6.814913 7.013148 6.215451 4.713951 5.829060 4.624327 3.875003 5.581729 5.757314 4.420441 4.168894 4.302797 0.000000 2.876974 6.907915 4.485191 6.220561 6.896967 7.242577 8.261940 6.808132 5.779886 9.168572 8.983399 8.481631 6.464249 3.399001 7.438635 2.148309 3.883021 1.082753 3.402724 2.156380 6.602290 6.006691 8.943946 9.294744 10.181177 10.033652 8.700972 9.018951 8.127637 8.188795 9.569032 7.317612 6.306244 8.190288 2.485389 4.963346 0.000000 2.875082 7.146603 4.599210 4.960697 4.714686 5.940740 7.336073 6.441740 4.953253 8.686847 7.778695 6.954981 5.693693 3.392000 5.345079 3.869152 2.149220 3.403393 1.082850 2.151076 6.562777 4.546755 8.692962 9.179290 9.416441 8.645095 7.094764 8.217557 6.813475 6.185595 7.885045 7.902497 6.265571 5.671233 4.952585 2.449558 4.297994 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8387,-.0892,.4693;2.4413,-.9633,-1.6624;-.0942,-.9675,-.6224;1.0232,1.0614,-.1753;.9678,1.979,.8307;1.1581,3.0047,-1.1711;3.5095,-.8372,.5743;2.2313,-1.1497,-.2603;.9617,-.3712,.1142;4.5516,-1.9143,.2106;4.1005,.5467,.254;3.1982,-.9396,2.078;1.1336,1.6949,-1.3608;-1.4055,-.6964,-.3001;1.0574,3.1249,.1833;-2.3503,-1.2934,-1.1395;-1.819,.0941,.7725;-3.7072,-1.1122,-.9071;-3.1834,.2761,1.0067;-4.1117,-.3261,.1695;1.9633,-2.1948,-.0659;.7865,-.4549,1.1855;4.1779,-2.9203,.4291;4.8244,-1.8715,-.848;5.4666,-1.7629,.7902;5.0665,.6542,.7568;3.4626,1.361,.6;4.2656,.6676,-.8189;2.6974,-1.8829,2.3215;2.5677,-.1158,2.4224;4.1284,-.8999,2.6521;2.8621,-1.7513,-2.0224;1.1898,1.1697,-2.2992;1.0458,4.0733,.6986;-2.0092,-1.8995,-1.9704;-1.1121,.5818,1.4285;-4.4386,-1.576,-1.557;-3.5075,.8901,1.8377; 0.6163068 0.1560099 0.1426757 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= 950 RedAO= T EigKep= 1.10D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 8.84D-07 NBFU= 947 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= 1054 1054 1054 1054 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.54291792264 -1319.59982586090 -0.056907938254 -1319.59981114180 0.000014719094 -1319.60012664090 -0.000315499101 -1319.60016227442 -0.000035633516 -1319.60016594698 -0.000003672563 -1319.60016636247 -0.000000415484 -1319.60016639542 -0.000000032953 -1319.60016640021 -0.000000004790 -1319.60016640069 -0.000000000478 -1319.60016640072 -0.000000000036 -1319.60016640052 0.000000000205 -1319.60016640 12 1.314510802951e+03 -6.531480519338e+03 2.179164440628e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772556815 LenY= 3771410845 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. 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2.06815 2.08399 2.09680 2.10157 2.10325 2.11305 2.12132 2.12573 2.13546 2.14589 2.15126 2.15827 2.16741 2.17295 2.17381 2.18067 2.19567 2.19817 2.20073 2.20915 2.22707 2.23782 2.25173 2.25863 2.26944 2.27932 2.28205 2.30957 2.31150 2.34232 2.34682 2.35707 2.37184 2.37493 2.39587 2.40039 2.41017 2.42012 2.42684 2.43389 2.45475 2.46359 2.49322 2.49789 2.50439 2.51244 2.51638 2.53930 2.54854 2.55954 2.56895 2.59967 2.60818 2.61979 2.63618 2.65085 2.66273 2.67889 2.69015 2.71804 2.74059 2.75633 2.75957 2.77971 2.78929 2.79813 2.80454 2.80954 2.81599 2.82666 2.83555 2.83920 2.84834 2.85185 2.86701 2.87205 2.88170 2.88824 2.89300 2.90857 2.91045 2.91716 2.92115 2.93758 2.94556 2.95210 2.95433 2.95811 2.96503 2.97272 2.98169 2.99085 3.00387 3.01045 3.02139 3.03226 3.04002 3.04822 3.05715 3.06408 3.07125 3.07950 3.08783 3.09378 3.10133 3.11323 3.12776 3.13227 3.15003 3.15968 3.16719 3.17348 3.17530 3.19282 3.19806 3.20925 3.21958 3.22644 3.23444 3.24322 3.24661 3.25207 3.26169 3.26399 3.26770 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4.54989 4.56073 4.56673 4.57072 4.57851 4.59233 4.60964 4.61823 4.63815 4.65229 4.65256 4.67255 4.67635 4.69246 4.70008 4.71504 4.75134 4.76219 4.77129 4.79642 4.80494 4.82467 4.83371 4.83737 4.85795 4.87084 4.87365 4.88865 4.90550 4.92539 4.96107 4.97067 4.98078 5.00071 5.01047 5.02155 5.03989 5.09820 5.14177 5.14965 5.15571 5.16221 5.19867 5.23664 5.25254 5.26503 5.26710 5.27794 5.30092 5.34340 5.36311 5.39645 5.41844 5.43769 5.45637 5.46152 5.49911 5.50084 5.50627 5.51870 5.55768 5.60681 5.62538 5.64059 5.68784 5.73090 5.74729 5.76192 5.81431 5.84131 5.84241 5.85288 5.86553 5.87946 5.88460 5.90082 5.91685 5.93395 5.94250 5.95580 5.97584 6.00203 6.02435 6.05686 6.11312 6.14787 6.18280 6.26753 6.40352 6.44577 6.51664 6.64066 6.68283 6.69109 6.86435 7.08588 7.11495 7.14395 7.16861 7.18898 7.19950 7.22216 7.24741 7.25779 7.26393 7.28115 7.28800 7.29338 7.30337 7.34121 7.34630 7.35815 7.36288 7.37738 7.39166 7.40299 7.42457 7.42737 7.44147 7.44980 7.48083 7.48590 7.54474 7.55396 7.58439 7.60829 7.61683 7.63093 7.65218 7.65857 7.67012 7.70885 7.77715 7.80884 7.85312 7.85858 7.87446 7.89556 7.91932 7.94449 7.95016 7.97491 7.98059 8.00902 8.01431 8.03004 8.03416 8.04505 8.10969 8.17088 8.20206 8.22054 8.26517 8.27699 8.32116 8.37456 8.39682 8.42064 8.46918 8.50706 8.62423 8.68601 8.73865 8.81683 8.89356 9.38080 10.02278 10.21449 10.44756 10.51280 10.54845 10.57649 10.58707 10.67405 10.72273 10.79417 10.92411 11.01921 11.10568 11.31292 11.49042 12.30065 14.46072 14.48208 14.53801 14.54970 14.57257 14.61539 14.86154 15.07565 15.14476 15.15573 23.99369 24.31105 24.41321 24.41920 24.44303 24.50761 24.54571 24.95555 24.96485 25.01363 25.15257 25.36532 25.40511 25.79594 26.03513 27.07280 28.09766 36.20159 36.24157 36.33705 50.28474 50.34498 216.03311 1-A. Mulliken charges: 1 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.278962 -0.792493 -0.624665 0.134227 -0.872533 -0.950813 -0.600106 0.780182 0.415051 -0.277194 -0.583339 -0.398542 0.390727 0.515247 0.486572 -0.120000 -0.475702 -0.653416 -0.230620 0.963301 0.149786 0.220735 0.152885 0.154946 0.157793 0.150171 0.192707 0.160745 0.150031 0.169533 0.150898 0.284900 0.223600 0.198213 0.156150 0.175896 0.163156 0.160931 -0.00000 4.0393 -5.0421 1.0336 6.5427 -134.5824 -129.4018 -125.3570 -9.8379 3.9868 11.1422 -4.8020 0.3786 4.4234 -9.8379 3.9868 11.1422 127.7494 -35.8097 -17.1689 2.4053 -35.7399 -17.1178 -5.1637 -23.2731 17.3131 0.5808 -8241.7904 -1650.7463 -839.2266 -79.9817 71.5539 -69.9934 173.4449 -45.0535 54.5585 -1563.0467 -1390.1381 -438.8828 97.4664 18.1488 -35.3723 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS23 PAULAPLA 2021-09-03T00:00:00.000 0 Single Point triadimenol_RRCONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.6001664 RMSD=4.187e-09 Dipole=1.6314281,-1.9883749,0.103906 Quadrupole=-3.2705053,-2.5691865,5.8396918,-7.7902197,1.5123806,7.3521712 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.707414409 -0.3380680786 0.4101507658 0 2.6048820739 -0.6843751378 -1.7468358392 0 0.0630118779 -0.9080939728 -0.7470259764 0 1.130508738 1.0478544419 0.0272425994 0 1.0472522663 1.7929243484 1.1652425009 0 1.2277091611 3.1268905156 -0.6467193085 0 3.6545323759 -0.8915747266 0.4925387012 0 2.3896102986 -1.0952417457 -0.3941598399 0 1.0999076321 -0.4134636044 0.0855897987 0 4.7235757941 -1.87459516 -0.0261969721 0 4.2158572943 0.5380257103 0.401604389 0 3.3353676126 -1.2377750783 1.9577333241 0 1.2345325645 1.8635194102 -1.041735232 0 -1.2562579993 -0.7198472538 -0.399565951 0 1.1149536097 3.0286893675 0.7084723626 0 -2.1813341709 -1.1963975197 -1.3326752422 0 -1.6951848697 -0.1184979158 0.7803143345 0 -3.5436625837 -1.0836980009 -1.0886510344 0 -3.0649311021 -0.0053613359 1.0261828226 0 -3.9734198385 -0.4871082466 0.0945681506 0 2.144316719 -2.1634796406 -0.3705903644 0 0.9194146259 -0.6697273302 1.1282911531 0 4.3714698261 -2.9103397169 0.0262775703 0 5.0025184033 -1.658644914 -1.0617809959 0 5.6308102957 -1.7973440124 0.5795541731 0 5.1756659237 0.5852280739 0.9251592292 0 3.5570471268 1.2732883704 0.8655501471 0 4.3854830344 0.8310655051 -0.6367795029 0 2.8546293659 -2.2182846216 2.0436320446 0 2.6838048724 -0.4927062253 2.421772113 0 4.2604476937 -1.2695566361 2.5405633457 0 3.0461169262 -1.3960620165 -2.222713045 0 1.3092136451 1.4950913335 -2.0508454954 0 1.0780559746 3.8829043152 1.3672905449 0 -1.820807416 -1.6556711884 -2.2454563281 0 -1.0041401324 0.2741614992 1.5125833754 0 -4.2596940435 -1.4542548738 -1.8113831059 0 -3.4087075284 0.4619066501 1.9405367516