Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization myclobutanil CONF2 octanol EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H17ClN4)] C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 271.64029999999985 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1341,3.3837,.6402;-.6356,-2.405,-.4716;-.2485,-2.6992,-1.7164;-2.4509,-2.303,-1.6544;2.4111,-1.037,2.8911;1.0607,-.9535,.6538;2.1001,-.8582,-.4838;.2979,-2.3133,.6161;2.9267,.4206,-.4809;.0527,.1878,.6658;3.9365,.4443,-1.6219;1.8068,-.9782,1.9148;-.4335,.701,-.5338;-.4735,.6788,1.856;4.7255,1.743,-1.6768;-1.4121,1.6811,-.5495;-1.4512,1.662,1.8577;-1.9508,-2.1642,-.4524;-1.9147,2.1562,.6506;-1.3677,-2.6247,-2.3896;1.5879,-.9698,-1.4402;2.7609,-1.7257,-.4023;-.2626,-2.4421,1.5411;1.0094,-3.1346,.5398;3.4576,.5252,.471;2.2727,1.2934,-.5625;3.4148,.295,-2.5723;4.625,-.3996,-1.5172;-.0551,.3499,-1.4847;-.1288,.3039,2.8119;5.2788,1.9147,-.7514;4.0675,2.6009,-1.8297;5.4484,1.7357,-2.4939;-1.7747,2.0649,-1.4932;-1.8409,2.0335,2.7955;-2.4882,-1.9069,.4472;-1.4072,-2.8196,-3.4501; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588690/Gau-1306.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588690/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF2/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization myclobutanil CONF2 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7303 1.3364 1.4363 1.3372 1.3081 1.3093 1.3481 1.1497 1.5439 1.5596 1.5228 1.4654 1.5227 1.0907 1.0935 1.0891 1.0894 1.5239 1.0949 1.0937 1.3924 1.3908 1.5205 1.0943 1.0942 1.3851 1.082 1.3866 1.0831 1.0919 1.0919 1.091 1.3851 1.0814 1.3842 1.0814 1.079 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.0886 109.7487 128.0871 102.65 102.6554 111.4289 113.9044 106.9939 109.2644 104.781 110.0508 114.5781 108.8799 107.6338 110.0334 109.7624 105.54 113.066 107.5263 108.8655 109.5292 109.8504 107.8488 111.7988 110.1893 110.2055 109.1585 109.1467 106.1754 120.0368 121.4487 118.3647 112.5913 109.4044 109.472 109.4202 109.6137 106.1324 121.1477 121.0287 117.823 121.2041 120.843 117.9528 111.5079 111.3128 111.4201 107.4868 107.4581 107.4379 119.2898 119.863 120.8472 119.2239 119.9181 120.8579 110.0835 123.0085 126.904 119.5913 119.6401 120.7684 114.8589 121.7922 123.3454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 15 15 -1 -2 180.0553 estimate D2E/DX2|estimate D2E/DX2 177.61 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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -177.3429 -0.267 80.0009 -158.9681 -42.3792 -96.5018 24.5292 141.1182 0.5605 179.8841 177.4127 -3.2637 -0.1056 -179.4429 -0.5756 -179.8662 0.4301 179.7559 -177.6759 58.6456 -55.2964 58.1547 -65.5238 -179.4658 -63.6888 172.6327 58.6907 -72.3539 167.7565 49.4746 54.3938 -65.4957 176.2224 172.2878 52.3982 -65.8837 37.8051 -146.717 -87.5215 87.9564 157.9433 -26.5788 179.6206 58.0424 -58.8049 -57.3196 -178.8978 64.2549 58.4032 -63.175 179.9777 177.2085 55.3126 -60.6004 -60.6206 177.4835 61.5705 55.0252 -66.8707 177.2163 175.9264 -4.3624 0.3104 -179.9785 -176.0167 4.0874 -0.4655 179.6385 59.4008 -60.6276 179.4657 -178.7123 61.2594 -58.6474 -62.7104 177.2613 57.3546 -0.047 179.998 -179.7671 0.2779 0.3537 -179.5835 -179.7474 0.3154 179.8226 -0.0722 -0.2228 179.8824 -179.9733 -0.0786 -0.0367 179.858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1645.9254908474 37 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= 550 RedAO= T EigKep= 1.05D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.02D-07 NBFU= 548 Berny optimization. local minimum Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00391 0.00449 0.00491 0.00530 0.00680 0.01267 0.01614 0.01740 0.02172 0.02239 0.02252 0.02269 0.02279 0.02282 0.02288 0.02290 0.02613 0.02638 0.03025 0.03587 0.03616 0.03796 0.04742 0.04886 0.04893 0.04908 0.05294 0.05550 0.05592 0.06038 0.06761 0.06991 0.07795 0.08291 0.08330 0.08391 0.08711 0.09350 0.09763 0.12143 0.12227 0.12542 0.12959 0.15409 0.15820 0.15944 0.16000 0.16000 0.16003 0.16022 0.16055 0.16064 0.19367 0.20645 0.20987 0.21851 0.21986 0.22164 0.22612 0.23222 0.23375 0.24497 0.24991 0.25245 0.26544 0.27741 0.29124 0.29982 0.30204 0.30439 0.30545 0.33356 0.34148 0.34311 0.34332 0.34401 0.34455 0.34545 0.34585 0.34636 0.34713 0.34870 0.34955 0.35660 0.35803 0.35830 0.35930 0.36103 0.36252 0.36709 0.37129 0.41356 0.43311 0.43682 0.47091 0.47551 0.48088 0.49082 0.50037 0.51370 0.54569 0.59968 0.63332 1.34938 -2.16342897e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33683 2.57326 2.74099 2.54687 2.49613 2.50099 2.57458 2.17892 2.94274 2.97665 2.90161 2.77941 2.89163 2.06083 2.06797 2.05952 2.05978 2.89506 2.07214 2.06947 2.64325 2.64034 2.89098 2.07293 2.07255 2.63041 2.04536 2.63275 2.04832 2.06981 2.06996 2.06814 2.62688 2.04598 2.62565 2.04608 2.03845 2.04000 2.13287 1.91006 2.23968 1.79334 1.79735 1.93586 1.98723 1.87054 1.91105 1.82611 1.92589 2.00281 1.88747 1.87469 1.92201 1.91811 1.85217 1.98098 1.87044 1.89068 1.90532 1.91284 1.90191 1.95587 1.91705 1.91782 1.90635 1.90566 1.85847 2.09219 2.11947 2.06923 1.96571 1.90543 1.90779 1.91228 1.91291 1.85650 2.11299 2.10610 2.06409 2.11464 2.10326 2.06529 1.93907 1.93895 1.94427 1.87834 1.88019 1.88015 2.07716 2.10012 2.10590 2.07542 2.10119 2.10658 1.92346 2.14205 2.21767 2.08284 2.08342 2.11692 2.00055 2.12710 2.15551 3.14407 3.10218 -3.11149 -0.00367 1.42054 -2.75776 -0.70809 -1.68045 0.42444 2.47411 0.00487 -3.13587 3.11003 -0.03071 0.00139 -3.13277 -0.00373 3.13696 0.00142 3.13544 -3.09540 1.03491 -0.95724 1.02296 -1.12991 -3.12207 -1.11188 3.01843 1.02627 -1.23636 2.96174 0.87989 0.97131 -1.11378 3.08756 3.03545 0.95037 -1.13148 0.68013 -2.53531 -1.49802 1.56972 2.78422 -0.43122 -3.13049 1.03041 -1.00853 -0.99620 -3.11849 1.12576 1.03817 -1.08413 -3.12306 3.13989 1.01161 -1.01255 -1.01487 3.14003 1.11587 1.01097 -1.11731 -3.14147 3.07325 -0.06277 0.00339 -3.13263 -3.07322 0.07020 -0.00453 3.13889 1.04622 -1.04428 -3.14055 -3.11256 1.08012 -1.01615 -1.08163 3.11105 1.01478 -0.00119 -3.13924 3.13497 -0.00309 0.00343 -3.13751 -3.13995 0.00229 -3.14154 0.00003 -0.00350 3.13807 3.14044 -0.00113 -0.00181 3.13980 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -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 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00001 0.00002 0.00005 0.00004 0.00004 -0.00005 -0.00003 -0.00007 -0.00000 0.00001 -0.00002 -0.00005 -0.00004 -0.00007 0.00006 0.00004 0.00002 -0.00001 0.00006 0.00004 0.00004 0.00007 0.00007 0.00003 0.00007 0.00007 0.00006 0.00010 0.00009 0.00006 0.00004 0.00004 0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00007 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00020 0.00023 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00010 -0.00009 -0.00007 -0.00006 -0.00030 -0.00001 -0.00008 -0.00008 0.00024 -0.00005 0.00016 0.00015 0.00015 0.00017 0.00016 0.00017 0.00019 0.00018 0.00018 -0.00025 -0.00023 -0.00024 -0.00026 -0.00025 -0.00026 -0.00028 -0.00026 -0.00027 -0.00003 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 0.00000 0.00003 0.00004 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00005 0.00004 0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 3.33683 2.57325 2.74099 2.54687 2.49613 2.50099 2.57457 2.17892 2.94273 2.97665 2.90160 2.77942 2.89164 2.06083 2.06797 2.05951 2.05978 2.89507 2.07214 2.06947 2.64327 2.64034 2.89099 2.07293 2.07255 2.63041 2.04536 2.63276 2.04833 2.06981 2.06996 2.06814 2.62689 2.04598 2.62566 2.04608 2.03845 2.04000 2.13288 1.91005 2.23967 1.79335 1.79735 1.93589 1.98722 1.87055 1.91103 1.82611 1.92588 2.00281 1.88745 1.87468 1.92204 1.91811 1.85218 1.98098 1.87042 1.89068 1.90532 1.91285 1.90191 1.95589 1.91704 1.91783 1.90633 1.90568 1.85847 2.09222 2.11944 2.06923 1.96571 1.90544 1.90778 1.91229 1.91290 1.85650 2.11299 2.10610 2.06408 2.11463 2.10326 2.06529 1.93907 1.93895 1.94427 1.87834 1.88019 1.88015 2.07717 2.10012 2.10589 2.07543 2.10119 2.10657 1.92346 2.14204 2.21768 2.08284 2.08342 2.11692 2.00055 2.12709 2.15551 3.14408 3.10212 -3.11128 -0.00344 1.42055 -2.75776 -0.70809 -1.68047 0.42441 2.47408 0.00478 -3.13596 3.10996 -0.03077 0.00109 -3.13278 -0.00381 3.13688 0.00166 3.13539 -3.09523 1.03507 -0.95709 1.02314 -1.12975 -3.12190 -1.11169 3.01860 1.02645 -1.23661 2.96150 0.87965 0.97104 -1.11403 3.08730 3.03518 0.95011 -1.13175 0.68010 -2.53535 -1.49807 1.56967 2.78418 -0.43126 -3.13048 1.03044 -1.00849 -0.99621 -3.11847 1.12579 1.03818 -1.08408 -3.12301 3.13993 1.01163 -1.01252 -1.01486 3.14003 1.11587 1.01098 -1.11732 -3.14148 3.07325 -0.06277 0.00340 -3.13262 -3.07322 0.07019 -0.00453 3.13887 1.04616 -1.04434 -3.14062 -3.11260 1.08008 -1.01620 -1.08167 3.11101 1.01473 -0.00119 -3.13924 3.13496 -0.00309 0.00343 -3.13752 -3.13994 0.00230 -3.14155 0.00003 -0.00351 3.13807 3.14045 -0.00113 -0.00179 3.13981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001289 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.012729e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7658 1.3617 1.4505 1.3477 1.3209 1.3235 1.3624 1.153 1.5572 1.5752 1.5355 1.4708 1.5302 1.0905 1.0943 1.0898 1.09 1.532 1.0965 1.0951 1.3987 1.3972 1.5298 1.0969 1.0967 1.392 1.0824 1.3932 1.0839 1.0953 1.0954 1.0944 1.3901 1.0827 1.3894 1.0827 1.0787 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.2045 109.4382 128.324 102.751 102.9805 110.9168 113.8601 107.1742 109.495 104.6282 110.3454 114.7527 108.144 107.4118 110.1233 109.8998 106.1213 113.5019 107.1682 108.3279 109.1667 109.5978 108.9713 112.0634 109.8389 109.8833 109.2258 109.1865 106.4823 119.8739 121.4365 118.558 112.6269 109.1734 109.3081 109.5656 109.6016 106.3696 121.0654 120.6704 118.2634 121.1599 120.5079 118.3322 111.1006 111.0939 111.3983 107.6209 107.7272 107.7245 119.0128 120.3279 120.6591 118.9127 120.3893 120.698 110.2063 122.7303 127.0634 119.338 119.3712 121.2908 114.6233 121.8737 123.5015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 15 -1 180.1421 -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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -178.2752 -0.2105 81.3909 -158.008 -40.5706 -96.2825 24.3185 141.7559 0.2793 -179.672 178.1919 -1.7594 0.0794 -179.4945 -0.2139 179.7347 0.0814 179.6476 -177.3531 59.2961 -54.846 58.6115 -64.7393 -178.8814 -63.706 172.9432 58.8011 -70.8384 169.695 50.414 55.6518 -63.8149 176.9042 173.9187 54.4521 -64.8288 38.9688 -145.2624 -85.8304 89.9384 159.524 -24.7073 -179.3637 59.038 -57.7843 -57.0778 -178.6762 64.5016 59.4826 -62.1158 -178.9381 179.9025 57.9611 -58.0147 -58.1479 179.9107 63.9349 57.9241 -64.0173 -179.9931 176.0844 -3.5966 0.1945 -179.4866 -176.0826 4.0222 -0.2598 179.8451 59.9442 -59.833 -179.9404 -178.3365 61.8862 -58.2212 -61.9727 178.25 58.1426 -0.0682 -179.8654 179.6204 -0.1769 0.1967 -179.766 -179.9059 0.1314 -179.9971 0.0019 -0.2006 179.7984 179.934 -0.065 -0.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0427717632 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 0 271.64029999999985 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4306,-1.7407,-.6349;-.3975,2.5104,.2886;-1.1428,2.9489,-.7633;1.0146,3.5703,-1.0087;-1.9306,-.8996,3.2541;-1.1007,.1904,1.0168;-2.2199,-.0445,-.0401;-.9672,1.721,1.3639;-2.4681,-1.5121,-.3952;.2706,-.3627,.6027;-3.5682,-1.671,-1.4495;-1.548,-.437,2.2697;.6941,-.2521,-.7258;1.1529,-.9018,1.5424;-3.8253,-3.1338,-1.816;1.9639,-.6715,-1.1121;2.427,-1.3279,1.1735;.8847,2.8892,.1187;2.8178,-1.2061,-.1543;-.2524,3.5773,-1.5096;-1.9639,.5205,-.9371;-3.1383,.4048,.3501;-.3138,1.8362,2.2285;-1.9491,2.1282,1.6049;-2.7481,-2.0707,.5058;-1.5441,-1.9665,-.768;-3.288,-1.1105,-2.3499;-4.4947,-1.2164,-1.0782;.0415,.168,-1.4802;.8584,-.9997,2.581;-4.136,-3.7114,-.9387;-2.9219,-3.6038,-2.2194;-4.6131,-3.224,-2.5704;2.2802,-.5784,-2.1433;3.0993,-1.7472,1.9114;1.6626,2.6488,.8263;-.5239,4.0594,-2.4365; 0.3137182 0.2338941 0.1820783 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 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= 550 RedAO= T EigKep= 1.12D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.44D-07 NBFU= 548 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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 -3.46017887e-01 2.11172275e-01 -2.19617184e-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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010988519 0.011003518 -0.000102911 0.001869978 0.000590847 0.011404541 0.015330085 -0.004469530 -0.009833393 -0.013935931 0.001883222 -0.007028734 0.003958823 -0.000375660 0.006664678 0.001663741 0.000522823 0.002928289 0.002272794 -0.002209660 -0.004119771 0.002473012 -0.005225432 0.006852415 0.000298524 0.001881007 0.000767965 -0.000301755 0.000833601 -0.000324312 0.000774336 -0.001162418 -0.001527853 -0.001077605 0.000027967 -0.002720442 0.002049311 -0.000726897 -0.004988747 0.001197688 -0.001346252 0.004649036 0.002275160 0.002523773 -0.000897055 -0.000970955 0.001156146 -0.004637343 -0.001112413 0.000882983 0.004906841 -0.007988051 0.002701006 0.014765423 0.005367769 -0.005412195 -0.000202251 -0.002775074 -0.003318239 -0.017057122 -0.001036435 0.000178534 0.000451571 0.000528026 -0.000710241 0.000523977 -0.000981210 0.000910627 0.000461583 0.000790877 -0.000520278 -0.001112220 0.000467538 -0.000174902 0.001116036 -0.000931286 0.000467935 -0.000245405 -0.001220990 -0.000199796 -0.001470425 0.000960147 -0.001537473 0.000402900 0.000181067 -0.000897515 0.000196459 0.000776094 -0.000652986 0.000260465 0.000950036 0.000004743 0.002224680 -0.001681245 0.001670770 -0.000149568 0.001657915 -0.000056246 -0.001837240 -0.000825319 0.000796797 -0.000608259 -0.000846660 0.000776792 0.000685802 0.000780622 0.000312060 0.000206239 0.000049906 -0.000129428 -0.000605848 0.017057122 0.004229788 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.31752047059 -1261.31752131132 -0.000000840727 -1261.31752131243 -0.000000001117 -1261.31752131991 -0.000000007478 -1261.31752132053 -0.000000000620 -1261.31752132070 -0.000000000168 -1261.31752132083 -0.000000000128 -1261.31752132067 0.000000000155 -1261.31752132 8 1.256655266267e+03 -6.214344342939e+03 2.065538471200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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) PT99004.100S 2021-07-27T14:56:19.000 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 Cl N N N N C 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 0.376441 0.144294 -0.231506 -0.215867 -0.354162 1.516289 0.032416 -0.699583 -0.698115 0.450967 -0.222621 -0.411638 -0.467740 -0.468411 -0.647880 -0.683046 -0.768953 -0.140496 0.618561 -0.038112 0.188723 0.173968 0.226058 0.234110 0.156404 0.157649 0.144406 0.147398 0.161559 0.169163 0.143401 0.141503 0.145910 0.177080 0.179554 0.192767 0.169510 -0.00000 -101.56052 -14.41189 -14.34946 -14.32749 -14.31751 -10.24716 -10.24688 -10.24555 -10.23790 -10.22773 -10.22733 -10.20602 -10.19312 -10.19275 -10.19190 -10.19134 -10.17933 -10.16210 -10.16015 -10.15101 -9.47509 -7.23954 -7.23003 -7.22965 -1.09347 -0.93516 -0.91989 -0.90243 -0.87127 -0.85117 -0.82631 -0.78767 -0.76919 -0.74318 -0.72894 -0.68915 -0.64478 -0.63762 -0.62174 -0.61280 -0.59923 -0.58049 -0.55260 -0.53810 -0.51022 -0.49099 -0.48298 -0.47320 -0.46989 -0.45955 -0.45222 -0.44133 -0.43695 -0.43383 -0.41998 -0.40983 -0.40712 -0.40233 -0.39237 -0.38389 -0.37447 -0.36960 -0.35532 -0.35233 -0.34803 -0.34500 -0.34151 -0.33135 -0.32514 -0.32304 -0.32292 -0.30364 -0.29759 -0.28321 -0.27201 -0.25711 -0.03476 -0.03221 -0.01900 0.00178 0.00605 0.00960 0.01179 0.01588 0.01780 0.01970 0.02579 0.03303 0.03446 0.03970 0.04053 0.04547 0.04724 0.05685 0.05956 0.06179 0.06475 0.06659 0.07236 0.07497 0.07991 0.08611 0.08688 0.09340 0.09616 0.09790 0.09995 0.10331 0.10702 0.11388 0.11579 0.11778 0.12330 0.13004 0.13218 0.13601 0.13651 0.13842 0.14597 0.14793 0.15149 0.15473 0.15934 0.16155 0.16784 0.16899 0.17210 0.17422 0.18030 0.18151 0.18591 0.18748 0.18918 0.19243 0.19779 0.19896 0.20307 0.20403 0.21118 0.21305 0.21554 0.21753 0.21849 0.22100 0.22317 0.22401 0.22633 0.23260 0.23340 0.23648 0.24128 0.24476 0.24535 0.25093 0.25296 0.25513 0.25753 0.26177 0.26369 0.26599 0.27100 0.27426 0.27674 0.28046 0.28371 0.28475 0.28876 0.29241 0.29627 0.30063 0.30140 0.30632 0.30873 0.31177 0.31512 0.32072 0.32396 0.33147 0.33548 0.33761 0.34291 0.34860 0.35174 0.35515 0.36629 0.36718 0.37682 0.37928 0.39005 0.39791 0.40276 0.41947 0.42538 0.43560 0.43964 0.44344 0.45127 0.45530 0.45826 0.47207 0.47868 0.48793 0.49429 0.50600 0.51487 0.52998 0.54215 0.54715 0.55237 0.55807 0.56836 0.57436 0.58432 0.58835 0.59875 0.60132 0.60458 0.61043 0.61822 0.62545 0.62996 0.63409 0.64780 0.64915 0.65555 0.66329 0.66631 0.67277 0.67367 0.67458 0.68144 0.69147 0.69362 0.69644 0.69947 0.70542 0.70736 0.71610 0.72448 0.73238 0.73724 0.74576 0.74627 0.75152 0.75350 0.75925 0.76548 0.77046 0.77407 0.78451 0.78871 0.79981 0.80122 0.80307 0.81989 0.82725 0.83727 0.84842 0.85396 0.85810 0.86549 0.86840 0.87330 0.87482 0.87992 0.89201 0.89467 0.90265 0.91124 0.91427 0.93493 0.93844 0.93944 0.94578 0.95095 0.95922 0.96690 0.97262 0.97812 0.98237 0.99529 1.00705 1.01010 1.01712 1.02173 1.02502 1.04077 1.04693 1.05509 1.07737 1.08092 1.08935 1.09319 1.11495 1.12826 1.13777 1.15967 1.16952 1.19181 1.19589 1.20570 1.20841 1.21635 1.23024 1.24498 1.26204 1.27282 1.28476 1.30080 1.30582 1.32293 1.33054 1.33526 1.35590 1.36315 1.37233 1.39621 1.42915 1.43741 1.44519 1.47160 1.48480 1.49063 1.50254 1.51702 1.52664 1.54010 1.54605 1.55589 1.55950 1.56958 1.58243 1.59115 1.59894 1.60283 1.61363 1.61519 1.62317 1.63401 1.63611 1.64661 1.65294 1.66729 1.67376 1.67981 1.68174 1.69578 1.70117 1.71182 1.71787 1.73012 1.73899 1.74268 1.75242 1.76569 1.77362 1.77949 1.78484 1.78972 1.79842 1.80805 1.81901 1.83065 1.84027 1.85033 1.85798 1.87008 1.88426 1.88802 1.91179 1.91944 1.92863 1.94544 1.95742 1.96774 1.98393 1.98832 1.99469 2.01767 2.02849 2.03485 2.05917 2.06489 2.07163 2.08179 2.08826 2.11612 2.12197 2.12626 2.13108 2.14516 2.16620 2.18408 2.20341 2.22189 2.23969 2.24555 2.25585 2.27691 2.28280 2.29191 2.30629 2.30966 2.31915 2.33234 2.34426 2.35503 2.36871 2.38510 2.39697 2.40992 2.41772 2.42242 2.43272 2.45651 2.46286 2.47434 2.47869 2.48316 2.53238 2.53843 2.54372 2.55172 2.56538 2.57019 2.58716 2.59129 2.60205 2.61499 2.61985 2.62890 2.63804 2.65242 2.66151 2.66906 2.68172 2.70213 2.70441 2.71884 2.72656 2.73065 2.74367 2.74776 2.75617 2.77424 2.77949 2.78356 2.79553 2.80303 2.80802 2.82092 2.83182 2.83876 2.85210 2.86163 2.87076 2.89314 2.89841 2.92055 2.92808 2.93657 2.94239 2.95192 2.96669 2.97363 2.99258 3.00033 3.01588 3.02949 3.04069 3.05398 3.07429 3.09753 3.11454 3.13220 3.15239 3.16593 3.18097 3.20060 3.21931 3.22787 3.28975 3.32216 3.39739 3.45023 3.47331 3.51374 3.53122 3.54536 3.56759 3.62686 3.67549 3.69105 3.70417 3.79975 3.80159 3.81471 3.81898 3.82919 3.83451 3.86081 3.87323 3.90726 3.94547 3.98495 3.99618 4.02935 4.03479 4.07202 4.11255 4.13122 4.15556 4.18229 4.21121 4.28511 4.32687 4.41632 4.46446 4.63830 4.64918 4.80878 4.84202 5.09166 5.43608 9.77863 23.56801 23.77115 23.87938 23.88720 23.91229 23.93209 23.93654 23.95032 23.95051 23.97923 23.98286 24.05045 24.09651 24.17410 24.37505 25.84495 26.12095 26.63175 35.48550 35.53476 35.67650 35.90172 215.77115 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 Cl N N N N C 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 0.384677 0.130451 -0.228447 -0.225259 -0.345238 1.561827 0.049634 -0.730007 -0.728324 0.374547 -0.213941 -0.443911 -0.440578 -0.415011 -0.648953 -0.682362 -0.801424 -0.132436 0.636830 -0.034941 0.185151 0.174700 0.227055 0.234773 0.156750 0.159303 0.146165 0.147240 0.161282 0.170920 0.144371 0.142435 0.147105 0.179353 0.182341 0.197972 0.175946 -0.00000 -3.69228769e-01 1.94460773e-01 -2.07786180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9385 0.4943 -0.5281 1.1849 -139.3023 -140.7980 -132.6030 -4.3191 14.4994 11.0086 -1.7346 -3.2302 4.9648 -4.3191 14.4994 11.0086 -25.3518 -29.1276 -72.6176 -16.6100 0.3371 -0.5669 46.9401 32.6964 14.6624 -9.2234 -4579.4651 -3348.7713 -1712.5498 -4.9403 71.9973 -128.5942 31.1863 165.7347 52.6427 -1360.8578 -1054.6529 -738.5850 47.1922 64.5234 -95.3783 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1261.3175213 5.411E-9 7.313E-6 -5.6500787,2.3448688,3.3052099,1.5951488,-12.8513544,-3.4871853 C01 [X(C15H17Cl1N4)] 0.2335683 -0.2478977 -0.3182963 0.000002098 0.000008137 -0.000016228 0.000004600 0.000003765 0.000002193 -0.000009993 -0.000030542 0.000012392 -0.000004126 -0.000023697 0.000004427 -0.000004249 0.000005657 0.000005632 -0.000001063 0.000001748 -0.000000332 -0.000000198 0.000003406 0.000004969 -0.000004571 0.000003870 0.000007216 -0.000000024 -0.000003001 0.000003016 0.000002551 -0.000000851 -0.000003638 0.000002636 -0.000007579 0.000001609 -0.000005982 0.000009669 0.000007359 -0.000000944 0.000002587 -0.000008606 0.000003065 0.000005690 -0.000002641 0.000005605 -0.000006829 -0.000000104 0.000004629 -0.000000518 -0.000012784 -0.000000678 0.000008549 -0.000007508 -0.000004241 0.000010625 0.000000458 -0.000003847 0.000009826 -0.000009802 0.000003499 0.000031143 0.000000039 0.000000321 -0.000001559 0.000004662 -0.000002317 -0.000002383 0.000008001 -0.000005064 0.000005747 0.000002445 -0.000003416 0.000001179 0.000008574 0.000000722 -0.000001986 0.000001416 0.000001014 -0.000002590 -0.000000383 0.000003862 -0.000009772 0.000002588 0.000002254 -0.000007972 0.000006345 0.000003878 -0.000002677 -0.000005350 -0.000004115 0.000008807 -0.000001682 0.000003104 -0.000006162 0.000001565 0.000005245 -0.000007934 -0.000003208 0.000005879 -0.000011652 0.000002063 0.000003708 -0.000000366 -0.000009906 -0.000002465 0.000011346 -0.000010162 -0.000003226 0.000004436 0.000000866 0.000001847 -0.000008117 0.000004498 271.64029999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1701,3.4392,.6751;-.6346,-2.4305,-.4878;-.2227,-2.7696,-1.7407;-2.4455,-2.3708,-1.7196;2.4147,-1.0447,2.9112;1.0546,-.943,.6703;2.0958,-.8489,-.4839;.2883,-2.3185,.6255;2.9369,.4294,-.4852;.0394,.2088,.6864;3.928,.4649,-1.653;1.808,-.9784,1.933;-.4718,.7039,-.5177;-.4587,.7244,1.8857;4.7744,1.7391,-1.668;-1.4526,1.6916,-.5296;-1.4392,1.7141,1.8929;-1.9614,-2.1941,-.5006;-1.9259,2.1863,.6801;-1.3427,-2.7203,-2.4392;1.5635,-.9487,-1.4304;2.7483,-1.7241,-.4084;-.2945,-2.4333,1.5393;1.0069,-3.1353,.5586;3.4883,.513,.4589;2.2827,1.3057,-.5417;3.3757,.3795,-2.5969;4.5843,-.4122,-1.5984;-.1165,.323,-1.4665;-.0868,.3618,2.8371;5.3601,1.8344,-.7474;4.1435,2.6305,-1.7534;5.4737,1.744,-2.5098;-1.8415,2.0646,-1.4687;-1.8136,2.1074,2.8296;-2.5105,-1.9034,.3812;-1.3672,-2.9485,-3.494; Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization myclobutanil CONF2 octanol EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1701,3.4392,.6751;-.6346,-2.4305,-.4878;-.2227,-2.7696,-1.7407;-2.4455,-2.3708,-1.7196;2.4147,-1.0447,2.9112;1.0546,-.943,.6703;2.0958,-.8489,-.4839;.2883,-2.3185,.6255;2.9369,.4294,-.4852;.0394,.2088,.6864;3.928,.4649,-1.653;1.808,-.9784,1.933;-.4718,.7039,-.5177;-.4587,.7244,1.8857;4.7744,1.7391,-1.668;-1.4526,1.6916,-.5296;-1.4392,1.7141,1.8929;-1.9614,-2.1941,-.5006;-1.9259,2.1863,.6801;-1.3427,-2.7203,-2.4392;1.5635,-.9487,-1.4304;2.7483,-1.7241,-.4084;-.2945,-2.4333,1.5393;1.0069,-3.1353,.5586;3.4883,.513,.4589;2.2827,1.3057,-.5417;3.3757,.3795,-2.5969;4.5843,-.4122,-1.5984;-.1165,.323,-1.4665;-.0868,.3618,2.8371;5.3601,1.8344,-.7474;4.1435,2.6305,-1.7534;5.4737,1.744,-2.5098;-1.8415,2.0646,-1.4687;-1.8136,2.1074,2.8296;-2.5105,-1.9034,.3812;-1.3672,-2.9485,-3.494; Optimization myclobutanil CONF2 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7658 1.3617 1.4505 1.3477 1.3209 1.3235 1.3624 1.153 1.5572 1.5752 1.5355 1.4708 1.5302 1.0905 1.0943 1.0898 1.09 1.532 1.0965 1.0951 1.3987 1.3972 1.5298 1.0969 1.0967 1.392 1.0824 1.3932 1.0839 1.0953 1.0954 1.0944 1.3901 1.0827 1.3894 1.0827 1.0787 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.2045 109.4382 128.324 102.751 102.9805 110.9168 113.8601 107.1742 109.495 104.6282 110.3454 114.7527 108.144 107.4118 110.1233 109.8998 106.1213 113.5019 107.1682 108.3279 109.1667 109.5978 108.9713 112.0634 109.8389 109.8833 109.2258 109.1865 106.4823 119.8739 121.4365 118.558 112.6269 109.1734 109.3081 109.5656 109.6016 106.3696 121.0654 120.6704 118.2634 121.1599 120.5079 118.3322 111.1006 111.0939 111.3983 107.6209 107.7272 107.7245 119.0128 120.3279 120.6591 118.9127 120.3893 120.698 110.2063 122.7303 127.0634 119.338 119.3712 121.2908 114.6233 121.8737 123.5015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 15 15 -1 -2 180.1421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7417 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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -178.2752 -0.2105 81.3909 -158.008 -40.5706 -96.2825 24.3185 141.7559 0.2793 -179.672 178.1919 -1.7594 0.0794 -179.4945 -0.2139 179.7347 0.0814 179.6476 -177.3531 59.2961 -54.846 58.6115 -64.7393 -178.8814 -63.706 172.9432 58.8011 -70.8384 169.695 50.414 55.6518 -63.8149 176.9042 173.9187 54.4521 -64.8288 38.9688 -145.2624 -85.8304 89.9384 159.524 -24.7073 -179.3637 59.038 -57.7843 -57.0778 -178.6762 64.5016 59.4826 -62.1158 -178.9381 179.9025 57.9611 -58.0147 -58.1479 179.9107 63.9349 57.9241 -64.0173 -179.9931 176.0844 -3.5966 0.1945 -179.4866 -176.0826 4.0222 -0.2598 179.8451 59.9442 -59.833 -179.9404 -178.3365 61.8862 -58.2212 -61.9727 178.25 58.1426 -0.0682 -179.8654 179.6204 -0.1769 0.1967 -179.766 -179.9059 0.1314 -179.9971 0.0019 -0.2006 179.7984 179.934 -0.065 -0.1035 179.8975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00160 0.00214 0.00244 0.00309 0.00472 0.00544 0.00629 0.00894 0.01599 0.01735 0.01772 0.02106 0.02218 0.02343 0.02584 0.02657 0.02877 0.02935 0.03460 0.03658 0.03795 0.03837 0.03858 0.03964 0.04024 0.04264 0.04512 0.04554 0.05370 0.05600 0.05757 0.05903 0.06883 0.07077 0.07286 0.07350 0.07598 0.07985 0.08476 0.08814 0.09925 0.10897 0.11372 0.11645 0.11691 0.11842 0.12046 0.12078 0.12325 0.12895 0.13568 0.13711 0.15304 0.15774 0.17234 0.17592 0.17989 0.18589 0.19200 0.20001 0.20988 0.21585 0.22188 0.22744 0.23415 0.24898 0.25432 0.25894 0.26552 0.27965 0.28595 0.29324 0.30504 0.31542 0.31684 0.31988 0.32338 0.32743 0.32775 0.32919 0.33034 0.33338 0.33537 0.33975 0.34115 0.34225 0.34740 0.35162 0.35974 0.36069 0.36192 0.36671 0.36872 0.37222 0.39518 0.40254 0.41410 0.42702 0.44538 0.46475 0.46742 0.49942 0.50531 0.55784 1.24425 Angle between quadratic step and forces= 72.54 degrees. 1 2 0.00059903 0.00000017 0.00000011 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 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 3.33683 2.57326 2.74099 2.54687 2.49613 2.50099 2.57458 2.17892 2.94274 2.97665 2.90161 2.77941 2.89163 2.06083 2.06797 2.05952 2.05978 2.89506 2.07214 2.06947 2.64325 2.64034 2.89098 2.07293 2.07255 2.63041 2.04536 2.63275 2.04832 2.06981 2.06996 2.06814 2.62688 2.04598 2.62565 2.04608 2.03845 2.04000 2.13287 1.91006 2.23968 1.79334 1.79735 1.93586 1.98723 1.87054 1.91105 1.82611 1.92589 2.00281 1.88747 1.87469 1.92201 1.91811 1.85217 1.98098 1.87044 1.89068 1.90532 1.91284 1.90191 1.95587 1.91705 1.91782 1.90635 1.90566 1.85847 2.09219 2.11947 2.06923 1.96571 1.90543 1.90779 1.91228 1.91291 1.85650 2.11299 2.10610 2.06409 2.11464 2.10326 2.06529 1.93907 1.93895 1.94427 1.87834 1.88019 1.88015 2.07716 2.10012 2.10590 2.07542 2.10119 2.10658 1.92346 2.14205 2.21767 2.08284 2.08342 2.11692 2.00055 2.12710 2.15551 3.14407 3.10218 -3.11149 -0.00367 1.42054 -2.75776 -0.70809 -1.68045 0.42444 2.47411 0.00487 -3.13587 3.11003 -0.03071 0.00139 -3.13277 -0.00373 3.13696 0.00142 3.13544 -3.09540 1.03491 -0.95724 1.02296 -1.12991 -3.12207 -1.11188 3.01843 1.02627 -1.23636 2.96174 0.87989 0.97131 -1.11378 3.08756 3.03545 0.95037 -1.13148 0.68013 -2.53531 -1.49802 1.56972 2.78422 -0.43122 -3.13049 1.03041 -1.00853 -0.99620 -3.11849 1.12576 1.03817 -1.08413 -3.12306 3.13989 1.01161 -1.01255 -1.01487 3.14003 1.11587 1.01097 -1.11731 -3.14147 3.07325 -0.06277 0.00339 -3.13263 -3.07322 0.07020 -0.00453 3.13889 1.04622 -1.04428 -3.14055 -3.11256 1.08012 -1.01615 -1.08163 3.11105 1.01478 -0.00119 -3.13924 3.13497 -0.00309 0.00343 -3.13751 -3.13995 0.00229 -3.14154 0.00003 -0.00350 3.13807 3.14044 -0.00113 -0.00181 3.13980 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 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1.01471 -0.00119 -3.13925 3.13497 -0.00309 0.00343 -3.13752 -3.13994 0.00230 -3.14156 0.00002 -0.00352 3.13807 3.14046 -0.00112 -0.00178 3.13982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002494 0.000599 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.556935e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1630.8779822566 37 37 37 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 -0.0423286486 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.498864 0.000000 7.285084 1.361710 0.000000 6.325819 2.190927 2.258435 0.000000 7.503123 4.772034 5.618781 6.842853 0.000000 6.087079 2.531252 3.283315 4.472212 2.623377 0.000000 6.889176 3.155411 3.262459 4.946360 3.415651 1.557230 0.000000 6.716756 1.450468 2.462389 3.602222 3.371730 1.575173 2.580227 0.000000 6.906654 4.575475 4.668223 6.191557 3.739166 2.600355 1.530186 3.974910 0.000000 4.553758 2.966377 3.851012 4.314890 3.487575 1.535467 2.591723 2.540302 3.133231 0.000000 8.040503 5.527933 5.262789 6.976158 5.039881 3.954223 2.539616 5.117222 1.532002 4.545254 0.000000 6.773445 3.732959 4.563675 5.776844 1.153036 1.470799 2.437377 2.411347 3.017316 2.468052 4.408690 0.000000 4.023147 3.138773 3.690855 3.846230 4.811198 2.540413 3.000807 3.319602 3.419972 1.398749 4.550191 3.746165 0.000000 4.023414 3.952003 5.041251 5.150354 3.526750 2.558845 3.823014 3.377202 4.151940 1.397206 5.642014 2.835421 2.403586 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2.161464 1.090544 2.780171 2.163096 2.853741 2.763812 3.372416 2.776072 4.229103 4.194181 4.108427 5.210662 3.852312 5.143792 3.549863 0.000000 7.928562 3.456807 3.419717 5.395661 3.404825 2.154617 1.094323 2.733875 2.163087 3.503315 2.780661 2.631062 4.034416 4.641467 4.205435 5.415644 5.886655 4.734004 6.190695 4.674649 1.746305 0.000000 6.595689 2.055447 3.297917 3.905261 3.339193 2.190020 3.509557 1.089850 4.768200 2.796395 6.034826 2.586883 3.755648 3.180931 7.306846 4.757761 4.316993 2.645157 4.973965 4.124203 3.804636 3.681742 0.000000 7.790130 2.070321 2.632874 4.206372 3.447839 2.195678 2.738666 1.089986 4.185899 3.483662 5.136645 2.680103 4.252617 4.336702 6.550760 5.525599 5.592923 3.289137 6.077479 3.831330 3.007859 2.441153 1.774322 0.000000 7.276230 5.153542 5.420753 6.947815 3.097218 2.843859 2.163961 4.276121 1.096530 3.469716 2.157719 2.687142 4.083227 4.202228 2.771548 5.174782 5.270573 6.160207 5.671180 6.495467 3.067781 2.510912 4.915018 4.413370 0.000000 5.980407 4.740570 4.931751 6.104097 4.179055 2.834411 2.163469 4.298256 1.095116 2.782745 2.156166 3.400986 2.819591 3.707440 2.768635 3.755163 4.466125 5.501153 4.469963 5.740393 2.527783 3.068311 4.995262 4.749872 1.755862 0.000000 7.931947 5.331714 4.857779 6.497732 5.769845 4.220315 2.758990 5.214926 2.157356 4.684056 1.096947 4.982130 4.385406 5.908920 2.160484 5.413660 6.717347 6.285130 6.489293 5.647709 2.531614 3.099710 6.204061 5.284169 3.060812 2.505309 0.000000 8.951670 5.704715 5.355742 7.298531 5.044166 4.229329 2.761423 5.199551 2.158935 5.124629 1.096745 4.527601 5.289375 6.233947 2.160792 6.481633 7.279582 6.872131 7.370636 6.415814 3.072667 2.551067 6.142666 4.986566 2.507954 3.060252 1.756209 0.000000 4.860242 2.967820 3.106468 3.569958 5.238536 2.745924 2.689435 3.393807 3.209039 2.161602 4.051287 4.117505 1.082358 3.393473 5.095825 2.129754 3.869120 3.266845 3.369559 3.422093 2.107340 3.676602 4.082109 4.162082 4.091208 2.752683 3.671069 4.759746 0.000000 4.863292 4.376359 5.547978 5.813279 2.870828 2.775014 4.154334 3.495149 4.492837 2.159802 6.024115 2.490781 3.394157 1.083927 6.769412 3.868920 2.132894 4.602943 3.370974 6.238229 4.759510 4.787767 3.088749 4.314882 4.296491 4.233394 6.443439 6.487824 4.303900 0.000000 8.795629 7.361595 7.304094 8.919411 5.509052 5.316100 4.233793 6.697341 2.813250 5.745237 2.178660 5.264394 5.944908 6.482517 1.095295 6.817648 7.294924 8.360243 7.432874 8.278509 4.756729 4.427089 7.444210 6.734537 2.589370 3.129250 3.078156 2.524507 5.726662 6.684732 0.000000 7.748624 7.074329 6.944358 8.272201 6.185051 5.309033 4.232141 6.709307 2.812320 5.353613 2.178638 5.662939 5.151726 6.169016 1.095377 5.804817 6.730712 7.881399 6.554240 7.694087 4.423994 4.766357 7.495339 6.959068 3.131701 2.585754 2.523459 3.078306 4.853346 6.641969 1.768022 0.000000 9.366649 7.669899 7.308415 8.959397 6.820740 6.071427 4.715753 7.295447 3.501828 6.488845 2.181712 6.370905 6.356128 7.453470 1.094412 7.204052 8.195982 8.650282 8.070136 8.148513 4.868904 4.885876 8.192564 7.292193 3.777711 3.774759 2.504232 2.504190 5.861664 7.837113 1.768441 1.768477 0.000000 2.872418 4.756537 5.105239 4.483360 6.853218 4.691278 4.995993 5.304078 5.145318 3.409708 5.989946 5.843778 2.152138 3.867853 6.626872 1.082684 3.403632 4.369007 2.153938 4.907685 4.546979 6.045201 5.627818 6.265957 5.876141 4.294605 5.597431 6.887736 2.451251 4.951584 7.241219 6.018410 7.395877 0.000000 2.873258 5.743538 6.870461 6.414722 5.274643 4.711117 5.916259 5.372608 6.030894 3.410489 7.467072 4.841741 3.869734 2.153948 7.985393 3.404049 1.082740 5.441968 2.153805 7.161558 6.236384 6.780617 4.958943 6.371774 6.022635 5.365415 7.704646 8.178527 4.951843 2.455417 8.020668 7.534270 9.041426 4.298572 0.000000 5.391208 2.133569 3.238346 2.153142 5.603244 3.703503 4.803992 2.839969 5.988935 3.325178 7.155472 4.681118 3.429612 3.657741 8.398670 3.856485 4.064341 1.078701 4.142022 3.159999 4.559696 5.320814 2.555935 3.731133 6.467661 5.841648 6.980582 7.515221 3.755256 4.127600 8.785841 8.330010 9.241771 4.428849 4.750461 0.000000 7.838070 3.137191 2.101443 2.155251 7.678125 5.218040 5.045909 4.484176 6.244048 5.424327 6.563468 6.588973 4.795807 6.577017 7.938961 5.506821 7.124831 3.143686 6.640906 1.079521 4.104394 5.287434 5.172028 4.700443 7.154239 6.335305 5.863058 6.741343 4.046907 7.258139 8.699182 8.032588 8.353827 5.427536 8.108604 4.173331 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4306,-1.7407,-.6349;-.3975,2.5104,.2886;-1.1428,2.9489,-.7633;1.0146,3.5703,-1.0087;-1.9306,-.8996,3.2541;-1.1007,.1904,1.0168;-2.2199,-.0445,-.0401;-.9672,1.721,1.3639;-2.4681,-1.5121,-.3952;.2706,-.3627,.6027;-3.5682,-1.671,-1.4495;-1.548,-.437,2.2697;.6941,-.2521,-.7258;1.1529,-.9018,1.5424;-3.8253,-3.1338,-1.816;1.9639,-.6715,-1.1121;2.427,-1.3279,1.1735;.8847,2.8892,.1187;2.8178,-1.2061,-.1543;-.2524,3.5773,-1.5096;-1.9639,.5205,-.9371;-3.1383,.4048,.3501;-.3138,1.8362,2.2285;-1.9491,2.1282,1.6049;-2.7481,-2.0707,.5058;-1.5441,-1.9665,-.768;-3.288,-1.1105,-2.3499;-4.4947,-1.2164,-1.0782;.0415,.168,-1.4802;.8584,-.9997,2.581;-4.136,-3.7114,-.9387;-2.9219,-3.6038,-2.2194;-4.6131,-3.224,-2.5704;2.2802,-.5784,-2.1433;3.0993,-1.7472,1.9114;1.6626,2.6488,.8263;-.5239,4.0594,-2.4365; 0.3137182 0.2338941 0.1820783 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= 550 RedAO= T EigKep= 1.12D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.44D-07 NBFU= 548 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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31752132088 -1261.31752132 1 1.256655266715e+03 -6.214344343211e+03 2.065538471025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11433 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 830000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.22D+02 6.43D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 4.86D+01 1.34D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 4.81D-01 5.37D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 2.11D-03 3.25D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 5.49D-06 2.00D-04. 101 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.06D-08 9.44D-06. 35 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.46D-11 2.88D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.75D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 694 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.596 -16.405 234.518 -16.788 -27.482 285.356 343.424 -19.562 250.969 -20.659 -37.714 335.496 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74846.200S 2021-07-27T16:14:22.000 -101.56052 -14.41189 -14.34946 -14.32749 -14.31751 -10.24716 -10.24688 -10.24555 -10.23790 -10.22773 -10.22733 -10.20602 -10.19312 -10.19275 -10.19190 -10.19134 -10.17933 -10.16210 -10.16015 -10.15101 -9.47509 -7.23954 -7.23003 -7.22965 -1.09347 -0.93516 -0.91989 -0.90243 -0.87127 -0.85117 -0.82631 -0.78767 -0.76919 -0.74318 -0.72894 -0.68915 -0.64478 -0.63762 -0.62174 -0.61280 -0.59923 -0.58049 -0.55260 -0.53810 -0.51022 -0.49099 -0.48298 -0.47320 -0.46989 -0.45955 -0.45222 -0.44133 -0.43695 -0.43383 -0.41998 -0.40983 -0.40712 -0.40233 -0.39237 -0.38389 -0.37447 -0.36960 -0.35532 -0.35233 -0.34803 -0.34500 -0.34151 -0.33135 -0.32514 -0.32304 -0.32292 -0.30364 -0.29759 -0.28321 -0.27201 -0.25711 -0.03476 -0.03221 -0.01900 0.00178 0.00605 0.00960 0.01179 0.01588 0.01780 0.01970 0.02579 0.03303 0.03446 0.03970 0.04053 0.04547 0.04724 0.05685 0.05956 0.06179 0.06475 0.06659 0.07236 0.07497 0.07991 0.08611 0.08688 0.09340 0.09616 0.09790 0.09995 0.10331 0.10702 0.11388 0.11579 0.11778 0.12330 0.13004 0.13218 0.13601 0.13651 0.13842 0.14597 0.14793 0.15149 0.15473 0.15934 0.16155 0.16784 0.16899 0.17210 0.17422 0.18030 0.18151 0.18591 0.18748 0.18918 0.19243 0.19779 0.19896 0.20307 0.20403 0.21118 0.21305 0.21554 0.21753 0.21849 0.22100 0.22317 0.22401 0.22633 0.23260 0.23340 0.23648 0.24128 0.24476 0.24535 0.25093 0.25296 0.25513 0.25753 0.26177 0.26369 0.26599 0.27100 0.27426 0.27674 0.28046 0.28371 0.28475 0.28876 0.29241 0.29627 0.30063 0.30140 0.30632 0.30873 0.31177 0.31512 0.32072 0.32396 0.33147 0.33548 0.33761 0.34291 0.34860 0.35174 0.35515 0.36629 0.36718 0.37682 0.37928 0.39005 0.39791 0.40276 0.41947 0.42538 0.43560 0.43964 0.44344 0.45127 0.45530 0.45826 0.47207 0.47868 0.48793 0.49429 0.50600 0.51487 0.52998 0.54215 0.54715 0.55237 0.55807 0.56836 0.57436 0.58432 0.58835 0.59875 0.60132 0.60458 0.61043 0.61822 0.62545 0.62996 0.63409 0.64780 0.64915 0.65555 0.66329 0.66631 0.67277 0.67367 0.67458 0.68144 0.69147 0.69362 0.69644 0.69947 0.70542 0.70736 0.71610 0.72448 0.73238 0.73724 0.74576 0.74627 0.75152 0.75350 0.75925 0.76548 0.77046 0.77407 0.78451 0.78871 0.79981 0.80122 0.80307 0.81989 0.82725 0.83727 0.84842 0.85396 0.85810 0.86549 0.86840 0.87330 0.87482 0.87992 0.89201 0.89467 0.90265 0.91124 0.91427 0.93493 0.93844 0.93944 0.94578 0.95095 0.95922 0.96690 0.97262 0.97812 0.98237 0.99529 1.00705 1.01010 1.01712 1.02173 1.02502 1.04077 1.04693 1.05509 1.07737 1.08092 1.08935 1.09319 1.11495 1.12826 1.13777 1.15967 1.16952 1.19181 1.19589 1.20570 1.20841 1.21635 1.23024 1.24498 1.26204 1.27282 1.28476 1.30080 1.30582 1.32293 1.33054 1.33526 1.35590 1.36315 1.37233 1.39621 1.42915 1.43741 1.44519 1.47160 1.48480 1.49063 1.50254 1.51702 1.52664 1.54010 1.54605 1.55589 1.55950 1.56958 1.58243 1.59115 1.59894 1.60283 1.61363 1.61519 1.62317 1.63401 1.63611 1.64661 1.65294 1.66729 1.67376 1.67981 1.68174 1.69578 1.70117 1.71182 1.71787 1.73012 1.73899 1.74268 1.75242 1.76569 1.77362 1.77949 1.78484 1.78972 1.79842 1.80805 1.81901 1.83065 1.84027 1.85033 1.85798 1.87008 1.88426 1.88802 1.91179 1.91944 1.92863 1.94544 1.95742 1.96774 1.98393 1.98832 1.99469 2.01767 2.02849 2.03485 2.05917 2.06489 2.07163 2.08179 2.08826 2.11612 2.12197 2.12626 2.13108 2.14516 2.16620 2.18408 2.20341 2.22189 2.23969 2.24555 2.25585 2.27691 2.28280 2.29191 2.30629 2.30966 2.31915 2.33234 2.34426 2.35503 2.36871 2.38510 2.39697 2.40992 2.41772 2.42242 2.43272 2.45651 2.46286 2.47434 2.47869 2.48316 2.53238 2.53843 2.54372 2.55172 2.56538 2.57019 2.58716 2.59129 2.60205 2.61499 2.61985 2.62890 2.63804 2.65242 2.66151 2.66906 2.68172 2.70213 2.70441 2.71884 2.72656 2.73065 2.74367 2.74776 2.75617 2.77424 2.77949 2.78356 2.79553 2.80303 2.80802 2.82092 2.83182 2.83876 2.85210 2.86163 2.87076 2.89314 2.89841 2.92055 2.92808 2.93657 2.94239 2.95192 2.96669 2.97363 2.99258 3.00033 3.01588 3.02949 3.04069 3.05398 3.07429 3.09753 3.11454 3.13220 3.15239 3.16593 3.18097 3.20060 3.21931 3.22787 3.28975 3.32216 3.39739 3.45023 3.47331 3.51374 3.53122 3.54536 3.56759 3.62686 3.67549 3.69105 3.70417 3.79975 3.80159 3.81471 3.81898 3.82919 3.83451 3.86081 3.87323 3.90726 3.94547 3.98495 3.99618 4.02935 4.03479 4.07202 4.11255 4.13122 4.15556 4.18229 4.21121 4.28511 4.32687 4.41632 4.46446 4.63830 4.64918 4.80878 4.84202 5.09166 5.43608 9.77863 23.56801 23.77115 23.87938 23.88720 23.91229 23.93209 23.93654 23.95032 23.95051 23.97923 23.98286 24.05045 24.09651 24.17410 24.37505 25.84495 26.12095 26.63175 35.48550 35.53476 35.67650 35.90172 215.77115 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 Cl N N N N C 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 0.384677 0.130451 -0.228447 -0.225259 -0.345238 1.561827 0.049634 -0.730006 -0.728324 0.374547 -0.213941 -0.443911 -0.440579 -0.415011 -0.648953 -0.682362 -0.801424 -0.132435 0.636831 -0.034941 0.185151 0.174700 0.227055 0.234773 0.156750 0.159303 0.146165 0.147240 0.161282 0.170920 0.144371 0.142435 0.147105 0.179353 0.182341 0.197972 0.175946 -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 N N N N C C C C C C C C C C C C C C C 0.384677 0.130451 -0.228447 -0.225259 -0.345238 1.561827 0.409485 -0.268178 -0.412270 0.374547 0.079465 -0.443911 -0.279296 -0.244091 -0.215042 -0.503009 -0.619083 0.065537 0.636831 0.141005 -0.00000 -3.69228221e-01 1.94460663e-01 -2.07785888e-01 3.10595937e+02 -1.64045649e+01 2.34518390e+02 -1.67880441e+01 -2.74815549e+01 2.85356480e+02 -10.2763 -4.8577 -0.0014 -0.0009 0.0018 12.0327 28.7944 30.4343 45.2776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7265 30.3567 45.2465 57.8166 62.3790 71.4380 92.0041 116.5388 125.0578 146.1621 156.2598 178.8278 219.5001 234.6270 250.8525 272.0560 325.1476 336.0492 362.0636 387.1057 416.3726 418.8504 438.5144 470.4069 521.8533 535.7335 611.4571 644.1507 658.7825 664.7707 690.6101 735.8094 748.5458 751.6451 762.2162 803.8432 838.3447 842.0221 875.2896 883.1944 903.2890 908.5187 935.8161 947.5381 969.1302 991.2497 1000.7013 1009.1475 1028.0303 1036.0378 1039.6403 1069.3712 1085.9360 1100.6094 1134.7646 1143.5132 1146.6491 1161.3458 1198.9369 1222.2387 1229.3782 1231.0718 1269.6717 1289.5098 1303.9779 1314.2866 1330.8745 1339.8456 1343.5290 1354.6796 1374.5615 1387.3247 1400.2795 1408.4745 1412.1758 1431.5290 1472.4146 1475.1864 1480.1807 1484.3062 1485.9079 1495.1188 1504.8789 1521.5984 1533.4030 1611.0030 1629.4955 2338.6881 3003.4962 3011.3554 3015.9057 3027.2822 3044.0726 3056.9089 3073.0226 3076.6608 3085.2477 3105.4142 3142.6169 3180.6746 3191.7636 3202.2044 3205.9710 3247.1366 3259.8292 4.9972 7.2542 4.3775 4.5183 1.5190 4.6544 6.7181 5.2786 6.7102 3.4227 6.8279 5.2821 4.0942 3.2766 1.3150 3.2035 5.6611 4.4087 6.6799 2.3236 4.4131 3.0398 3.9283 3.9192 5.3723 4.4238 4.2769 7.1192 4.7819 3.6721 3.7740 2.8855 1.3184 3.8901 5.5399 1.2703 1.2569 1.5755 1.4863 2.1988 1.4170 1.9302 1.5262 6.1621 1.4409 1.3678 3.5908 3.1815 4.0072 3.2296 2.8983 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1701,3.4392,.6751;-.6346,-2.4305,-.4878;-.2227,-2.7696,-1.7407;-2.4455,-2.3708,-1.7196;2.4147,-1.0447,2.9112;1.0546,-.943,.6703;2.0958,-.8489,-.4839;.2883,-2.3185,.6255;2.9369,.4294,-.4852;.0394,.2088,.6864;3.928,.4649,-1.653;1.808,-.9784,1.933;-.4718,.7039,-.5177;-.4587,.7244,1.8857;4.7744,1.7391,-1.668;-1.4526,1.6916,-.5296;-1.4392,1.7141,1.8929;-1.9614,-2.1941,-.5006;-1.9259,2.1863,.6801;-1.3427,-2.7203,-2.4392;1.5635,-.9487,-1.4304;2.7483,-1.7241,-.4084;-.2945,-2.4333,1.5393;1.0069,-3.1353,.5586;3.4883,.513,.4589;2.2827,1.3057,-.5417;3.3757,.3795,-2.5969;4.5843,-.4122,-1.5984;-.1165,.323,-1.4665;-.0868,.3618,2.8371;5.3601,1.8344,-.7474;4.1435,2.6305,-1.7534;5.4737,1.744,-2.5098;-1.8415,2.0646,-1.4687;-1.8136,2.1074,2.8296;-2.5105,-1.9034,.3812;-1.3672,-2.9485,-3.494; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF2/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction myclobutanil CONF2 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1630.8779822566 37 37 37 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 -0.0423286486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.498864 0.000000 7.285084 1.361710 0.000000 6.325819 2.190927 2.258435 0.000000 7.503123 4.772034 5.618781 6.842853 0.000000 6.087079 2.531252 3.283315 4.472212 2.623377 0.000000 6.889176 3.155411 3.262459 4.946360 3.415651 1.557230 0.000000 6.716756 1.450468 2.462389 3.602222 3.371730 1.575173 2.580227 0.000000 6.906654 4.575475 4.668223 6.191557 3.739166 2.600355 1.530186 3.974910 0.000000 4.553758 2.966377 3.851012 4.314890 3.487575 1.535467 2.591723 2.540302 3.133231 0.000000 8.040503 5.527933 5.262789 6.976158 5.039881 3.954223 2.539616 5.117222 1.532002 4.545254 0.000000 6.773445 3.732959 4.563675 5.776844 1.153036 1.470799 2.437377 2.411347 3.017316 2.468052 4.408690 0.000000 4.023147 3.138773 3.690855 3.846230 4.811198 2.540413 3.000807 3.319602 3.419972 1.398749 4.550191 3.746165 0.000000 4.023414 3.952003 5.041251 5.150354 3.526750 2.558845 3.823014 3.377202 4.151940 1.397206 5.642014 2.835421 2.403586 0.000000 8.455549 6.930832 6.730839 8.307914 5.855547 5.147687 3.908338 6.469165 2.547712 5.505059 1.529841 5.399289 5.469743 6.406562 0.000000 2.730494 4.202664 4.783395 4.347938 5.855163 3.829733 4.364271 4.521701 4.567626 2.429690 5.631810 4.881050 1.391954 2.785174 6.330403 0.000000 2.730408 4.846937 5.897925 5.545140 4.847798 3.843716 4.971308 4.566433 5.143607 2.430555 6.552889 4.218483 2.786996 1.393193 7.161711 2.422635 0.000000 5.880290 1.347744 2.211823 1.323468 5.666731 3.468762 4.274409 2.518872 5.556673 3.344604 6.563757 4.648454 3.258447 4.058379 7.886983 3.918946 4.612500 0.000000 1.765775 4.934201 5.772483 5.176428 5.853069 4.321592 5.171188 5.019842 5.300227 2.787984 6.532607 5.052426 2.397243 2.396516 7.113980 1.390085 1.389433 4.536850 0.000000 7.139847 2.095951 1.320896 1.362408 6.749213 4.309755 4.375856 3.494820 5.661548 4.501010 6.208292 5.663569 4.021810 5.599272 7.609171 4.808582 6.199924 2.101844 5.843298 0.000000 6.789272 2.813503 2.569420 4.263545 4.425346 2.161464 1.090544 2.780171 2.163096 2.853741 2.763812 3.372416 2.776072 4.229103 4.194181 4.108427 5.210662 3.852312 5.143792 3.549863 0.000000 7.928562 3.456807 3.419717 5.395661 3.404825 2.154617 1.094323 2.733875 2.163087 3.503315 2.780661 2.631062 4.034416 4.641467 4.205435 5.415644 5.886655 4.734004 6.190695 4.674649 1.746305 0.000000 6.595689 2.055447 3.297917 3.905261 3.339193 2.190020 3.509557 1.089850 4.768200 2.796395 6.034826 2.586883 3.755648 3.180931 7.306846 4.757761 4.316993 2.645157 4.973965 4.124203 3.804636 3.681742 0.000000 7.790130 2.070321 2.632874 4.206372 3.447839 2.195678 2.738666 1.089986 4.185899 3.483662 5.136645 2.680103 4.252617 4.336702 6.550760 5.525599 5.592923 3.289137 6.077479 3.831330 3.007859 2.441153 1.774322 0.000000 7.276230 5.153542 5.420753 6.947815 3.097218 2.843859 2.163961 4.276121 1.096530 3.469716 2.157719 2.687142 4.083227 4.202228 2.771548 5.174782 5.270573 6.160207 5.671180 6.495467 3.067781 2.510912 4.915018 4.413370 0.000000 5.980407 4.740570 4.931751 6.104097 4.179055 2.834411 2.163469 4.298256 1.095116 2.782745 2.156166 3.400986 2.819591 3.707440 2.768635 3.755163 4.466125 5.501153 4.469963 5.740393 2.527783 3.068311 4.995262 4.749872 1.755862 0.000000 7.931947 5.331714 4.857779 6.497732 5.769845 4.220315 2.758990 5.214926 2.157356 4.684056 1.096947 4.982130 4.385406 5.908920 2.160484 5.413660 6.717347 6.285130 6.489293 5.647709 2.531614 3.099710 6.204061 5.284169 3.060812 2.505309 0.000000 8.951670 5.704715 5.355742 7.298531 5.044166 4.229329 2.761423 5.199551 2.158935 5.124629 1.096745 4.527601 5.289375 6.233947 2.160792 6.481633 7.279582 6.872131 7.370636 6.415814 3.072667 2.551067 6.142666 4.986566 2.507954 3.060252 1.756209 0.000000 4.860242 2.967820 3.106468 3.569958 5.238536 2.745924 2.689435 3.393807 3.209039 2.161602 4.051287 4.117505 1.082358 3.393473 5.095825 2.129754 3.869120 3.266845 3.369559 3.422093 2.107340 3.676602 4.082109 4.162082 4.091208 2.752683 3.671069 4.759746 0.000000 4.863292 4.376359 5.547978 5.813279 2.870828 2.775014 4.154334 3.495149 4.492837 2.159802 6.024115 2.490781 3.394157 1.083927 6.769412 3.868920 2.132894 4.602943 3.370974 6.238229 4.759510 4.787767 3.088749 4.314882 4.296491 4.233394 6.443439 6.487824 4.303900 0.000000 8.795629 7.361595 7.304094 8.919411 5.509052 5.316100 4.233793 6.697341 2.813250 5.745237 2.178660 5.264394 5.944908 6.482517 1.095295 6.817648 7.294924 8.360243 7.432874 8.278509 4.756729 4.427089 7.444210 6.734537 2.589370 3.129250 3.078156 2.524507 5.726662 6.684732 0.000000 7.748624 7.074329 6.944358 8.272201 6.185051 5.309033 4.232141 6.709307 2.812320 5.353613 2.178638 5.662939 5.151726 6.169016 1.095377 5.804817 6.730712 7.881399 6.554240 7.694087 4.423994 4.766357 7.495339 6.959068 3.131701 2.585754 2.523459 3.078306 4.853346 6.641969 1.768022 0.000000 9.366649 7.669899 7.308415 8.959397 6.820740 6.071427 4.715753 7.295447 3.501828 6.488845 2.181712 6.370905 6.356128 7.453470 1.094412 7.204052 8.195982 8.650282 8.070136 8.148513 4.868904 4.885876 8.192564 7.292193 3.777711 3.774759 2.504232 2.504190 5.861664 7.837113 1.768441 1.768477 0.000000 2.872418 4.756537 5.105239 4.483360 6.853218 4.691278 4.995993 5.304078 5.145318 3.409708 5.989946 5.843778 2.152138 3.867853 6.626872 1.082684 3.403632 4.369007 2.153938 4.907685 4.546979 6.045201 5.627818 6.265957 5.876141 4.294605 5.597431 6.887736 2.451251 4.951584 7.241219 6.018410 7.395877 0.000000 2.873258 5.743538 6.870461 6.414722 5.274643 4.711117 5.916259 5.372608 6.030894 3.410489 7.467072 4.841741 3.869734 2.153948 7.985393 3.404049 1.082740 5.441968 2.153805 7.161558 6.236384 6.780617 4.958943 6.371774 6.022635 5.365415 7.704646 8.178527 4.951843 2.455417 8.020668 7.534270 9.041426 4.298572 0.000000 5.391208 2.133569 3.238346 2.153142 5.603244 3.703503 4.803992 2.839969 5.988935 3.325178 7.155472 4.681118 3.429612 3.657741 8.398670 3.856485 4.064341 1.078701 4.142022 3.159999 4.559696 5.320814 2.555935 3.731133 6.467661 5.841648 6.980582 7.515221 3.755256 4.127600 8.785841 8.330010 9.241771 4.428849 4.750461 0.000000 7.838070 3.137191 2.101443 2.155251 7.678125 5.218040 5.045909 4.484176 6.244048 5.424327 6.563468 6.588973 4.795807 6.577017 7.938961 5.506821 7.124831 3.143686 6.640906 1.079521 4.104394 5.287434 5.172028 4.700443 7.154239 6.335305 5.863058 6.741343 4.046907 7.258139 8.699182 8.032588 8.353827 5.427536 8.108604 4.173331 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4306,-1.7407,-.6349;-.3975,2.5104,.2886;-1.1428,2.9489,-.7633;1.0146,3.5703,-1.0087;-1.9306,-.8996,3.2541;-1.1007,.1904,1.0168;-2.2199,-.0445,-.0401;-.9672,1.721,1.3639;-2.4681,-1.5121,-.3952;.2706,-.3627,.6027;-3.5682,-1.671,-1.4495;-1.548,-.437,2.2697;.6941,-.2521,-.7258;1.1529,-.9018,1.5424;-3.8253,-3.1338,-1.816;1.9639,-.6715,-1.1121;2.427,-1.3279,1.1735;.8847,2.8892,.1187;2.8178,-1.2061,-.1543;-.2524,3.5773,-1.5096;-1.9639,.5205,-.9371;-3.1383,.4048,.3501;-.3138,1.8362,2.2285;-1.9491,2.1282,1.6049;-2.7481,-2.0707,.5058;-1.5441,-1.9665,-.768;-3.288,-1.1105,-2.3499;-4.4947,-1.2164,-1.0782;.0415,.168,-1.4802;.8584,-.9997,2.581;-4.136,-3.7114,-.9387;-2.9219,-3.6038,-2.2194;-4.6131,-3.224,-2.5704;2.2802,-.5784,-2.1433;3.0993,-1.7472,1.9114;1.6626,2.6488,.8263;-.5239,4.0594,-2.4365; 0.3137182 0.2338941 0.1820783 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= 550 RedAO= T EigKep= 1.12D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.44D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31752132077 -1261.31752132 1 1.256655265744e+03 -6.214344343829e+03 2.065538472614e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. PT707.800S 2021-07-27T16:15:10.000 -101.56052 -14.41189 -14.34946 -14.32749 -14.31751 -10.24716 -10.24688 -10.24555 -10.23790 -10.22773 -10.22733 -10.20602 -10.19312 -10.19275 -10.19190 -10.19134 -10.17933 -10.16210 -10.16015 -10.15101 -9.47509 -7.23954 -7.23003 -7.22965 -1.09347 -0.93516 -0.91989 -0.90243 -0.87127 -0.85117 -0.82631 -0.78767 -0.76919 -0.74318 -0.72894 -0.68915 -0.64478 -0.63762 -0.62174 -0.61280 -0.59923 -0.58049 -0.55260 -0.53810 -0.51022 -0.49099 -0.48298 -0.47320 -0.46989 -0.45955 -0.45222 -0.44133 -0.43695 -0.43383 -0.41998 -0.40983 -0.40712 -0.40233 -0.39237 -0.38389 -0.37447 -0.36960 -0.35532 -0.35233 -0.34803 -0.34500 -0.34151 -0.33135 -0.32514 -0.32304 -0.32292 -0.30364 -0.29759 -0.28321 -0.27201 -0.25711 -0.03476 -0.03221 -0.01900 0.00178 0.00605 0.00960 0.01179 0.01588 0.01780 0.01970 0.02579 0.03303 0.03446 0.03970 0.04053 0.04547 0.04724 0.05685 0.05956 0.06179 0.06475 0.06659 0.07236 0.07497 0.07991 0.08611 0.08688 0.09340 0.09616 0.09790 0.09995 0.10331 0.10702 0.11388 0.11579 0.11778 0.12330 0.13004 0.13218 0.13601 0.13651 0.13842 0.14597 0.14793 0.15149 0.15473 0.15934 0.16155 0.16784 0.16899 0.17210 0.17422 0.18030 0.18151 0.18591 0.18748 0.18918 0.19243 0.19779 0.19896 0.20307 0.20403 0.21118 0.21305 0.21554 0.21753 0.21849 0.22100 0.22317 0.22401 0.22633 0.23260 0.23340 0.23648 0.24128 0.24476 0.24535 0.25093 0.25296 0.25513 0.25753 0.26177 0.26369 0.26599 0.27100 0.27426 0.27674 0.28046 0.28371 0.28475 0.28876 0.29241 0.29627 0.30063 0.30140 0.30632 0.30873 0.31177 0.31512 0.32072 0.32396 0.33147 0.33548 0.33761 0.34291 0.34860 0.35174 0.35515 0.36629 0.36718 0.37682 0.37928 0.39005 0.39791 0.40276 0.41947 0.42538 0.43560 0.43964 0.44344 0.45127 0.45530 0.45826 0.47207 0.47868 0.48793 0.49429 0.50600 0.51487 0.52998 0.54215 0.54715 0.55237 0.55807 0.56836 0.57436 0.58432 0.58835 0.59875 0.60132 0.60458 0.61043 0.61822 0.62545 0.62996 0.63409 0.64780 0.64915 0.65555 0.66329 0.66631 0.67277 0.67367 0.67458 0.68144 0.69147 0.69362 0.69644 0.69947 0.70542 0.70736 0.71610 0.72448 0.73238 0.73724 0.74576 0.74627 0.75152 0.75350 0.75925 0.76548 0.77046 0.77407 0.78451 0.78871 0.79981 0.80122 0.80307 0.81989 0.82725 0.83727 0.84842 0.85396 0.85810 0.86549 0.86840 0.87330 0.87482 0.87992 0.89201 0.89467 0.90265 0.91124 0.91427 0.93493 0.93844 0.93944 0.94578 0.95095 0.95922 0.96690 0.97262 0.97812 0.98237 0.99529 1.00705 1.01010 1.01712 1.02173 1.02502 1.04077 1.04693 1.05509 1.07737 1.08092 1.08935 1.09319 1.11495 1.12826 1.13777 1.15967 1.16952 1.19181 1.19589 1.20570 1.20841 1.21635 1.23024 1.24498 1.26204 1.27282 1.28476 1.30080 1.30582 1.32293 1.33054 1.33526 1.35590 1.36315 1.37233 1.39621 1.42915 1.43741 1.44519 1.47160 1.48480 1.49063 1.50254 1.51702 1.52664 1.54010 1.54605 1.55589 1.55950 1.56958 1.58243 1.59115 1.59894 1.60283 1.61363 1.61519 1.62317 1.63401 1.63611 1.64661 1.65294 1.66729 1.67376 1.67981 1.68174 1.69578 1.70117 1.71182 1.71787 1.73012 1.73899 1.74268 1.75242 1.76569 1.77362 1.77949 1.78484 1.78972 1.79842 1.80805 1.81901 1.83065 1.84027 1.85033 1.85798 1.87008 1.88426 1.88802 1.91179 1.91944 1.92863 1.94544 1.95742 1.96774 1.98393 1.98832 1.99469 2.01767 2.02849 2.03485 2.05917 2.06489 2.07163 2.08179 2.08826 2.11612 2.12197 2.12626 2.13108 2.14516 2.16620 2.18408 2.20341 2.22189 2.23969 2.24555 2.25585 2.27691 2.28280 2.29191 2.30629 2.30966 2.31915 2.33234 2.34426 2.35503 2.36871 2.38510 2.39697 2.40992 2.41772 2.42242 2.43272 2.45651 2.46286 2.47434 2.47869 2.48316 2.53238 2.53843 2.54372 2.55172 2.56538 2.57019 2.58716 2.59129 2.60205 2.61499 2.61985 2.62890 2.63804 2.65242 2.66151 2.66906 2.68172 2.70213 2.70441 2.71884 2.72656 2.73065 2.74367 2.74776 2.75617 2.77424 2.77949 2.78356 2.79553 2.80303 2.80802 2.82092 2.83182 2.83876 2.85210 2.86163 2.87076 2.89314 2.89841 2.92055 2.92808 2.93657 2.94239 2.95192 2.96669 2.97363 2.99258 3.00033 3.01588 3.02949 3.04069 3.05398 3.07429 3.09753 3.11454 3.13220 3.15239 3.16593 3.18097 3.20060 3.21931 3.22787 3.28975 3.32216 3.39739 3.45023 3.47331 3.51374 3.53122 3.54536 3.56759 3.62686 3.67549 3.69105 3.70417 3.79975 3.80159 3.81471 3.81898 3.82919 3.83451 3.86081 3.87323 3.90726 3.94547 3.98495 3.99618 4.02935 4.03479 4.07202 4.11255 4.13122 4.15556 4.18229 4.21121 4.28511 4.32687 4.41632 4.46446 4.63830 4.64918 4.80878 4.84202 5.09166 5.43608 9.77863 23.56801 23.77115 23.87938 23.88720 23.91229 23.93209 23.93654 23.95032 23.95051 23.97923 23.98286 24.05045 24.09651 24.17410 24.37505 25.84495 26.12095 26.63175 35.48550 35.53476 35.67650 35.90172 215.77115 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 Cl N N N N C 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 0.384677 0.130451 -0.228447 -0.225259 -0.345238 1.561827 0.049634 -0.730007 -0.728324 0.374547 -0.213941 -0.443911 -0.440578 -0.415011 -0.648953 -0.682361 -0.801424 -0.132436 0.636830 -0.034941 0.185151 0.174700 0.227055 0.234773 0.156750 0.159303 0.146165 0.147240 0.161282 0.170920 0.144371 0.142435 0.147105 0.179353 0.182341 0.197972 0.175946 0.00000 -0.9385 0.4943 -0.5281 1.1849 -139.3023 -140.7980 -132.6030 -4.3191 14.4994 11.0086 -1.7346 -3.2302 4.9648 -4.3191 14.4994 11.0086 -25.3518 -29.1276 -72.6176 -16.6100 0.3371 -0.5669 46.9401 32.6964 14.6625 -9.2234 -4579.4651 -3348.7713 -1712.5498 -4.9403 71.9973 -128.5942 31.1863 165.7347 52.6427 -1360.8578 -1054.6529 -738.5850 47.1922 64.5234 -95.3783 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 PAULAPLA 2021-07-27T00:00:00.000 0 Wavefunction myclobutanilCONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3175213 RMSD=6.075e-09 Dipole=0.2335686,-0.2478979,-0.3182966 Quadrupole=-5.6500782,2.344869,3.3052092,1.5951491,-12.8513533,-3.4871878 PG=C01 [X(C15H17Cl1N4)] 0 -3.1701270745 3.4392322407 0.6750732025 0 -0.6346147822 -2.430526634 -0.4878261907 0 -0.2226590576 -2.7695600755 -1.7406636978 0 -2.4455120491 -2.3708024787 -1.7195915274 0 2.4147264378 -1.0447368042 2.9112046114 0 1.0545924664 -0.9430334142 0.670267552 0 2.0957698407 -0.8488803292 -0.4838772122 0 0.2882946741 -2.3185172375 0.6255243556 0 2.9369398557 0.429361218 -0.4852188707 0 0.0394026859 0.2088289934 0.6864371111 0 3.9279763139 0.4648612255 -1.6529586598 0 1.8079589742 -0.9784479486 1.9329766098 0 -0.4718412747 0.7038804248 -0.5177439218 0 -0.4586757814 0.7244152723 1.8857179231 0 4.7744145483 1.7391176093 -1.668037899 0 -1.4526063086 1.6915509578 -0.5296378243 0 -1.4392411757 1.7140753501 1.8928554985 0 -1.9614007568 -2.1941177526 -0.5005806979 0 -1.9259478499 2.1862541673 0.6801364606 0 -1.3426747989 -2.7202620923 -2.4391627215 0 1.5634648055 -0.9487251256 -1.4304334254 0 2.7483128532 -1.724117079 -0.4084335239 0 -0.294489637 -2.433328411 1.5392822035 0 1.0068849807 -3.1353488793 0.5585638929 0 3.4882625934 0.5130301855 0.4589321452 0 2.2826642133 1.3057259007 -0.5416764914 0 3.3757157555 0.3795010312 -2.5968942817 0 4.5842540526 -0.4121638507 -1.5984086698 0 -0.116529922 0.3229661157 -1.466510042 0 -0.0868227308 0.3618253766 2.8371120421 0 5.3600663175 1.8343901087 -0.7473824449 0 4.1435185865 2.6304804677 -1.7534407274 0 5.4737479409 1.744000927 -2.509849004 0 -1.841458077 2.0645882726 -1.4687027312 0 -1.81363548 2.1074291045 2.8295661 0 -2.5105271253 -1.9033973785 0.3811998793 0 -1.367158324 -2.9485345863 -3.4939891773 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1701,3.4392,.6751;-.6346,-2.4305,-.4878;-.2227,-2.7696,-1.7407;-2.4455,-2.3708,-1.7196;2.4147,-1.0447,2.9112;1.0546,-.943,.6703;2.0958,-.8489,-.4839;.2883,-2.3185,.6255;2.9369,.4294,-.4852;.0394,.2088,.6864;3.928,.4649,-1.653;1.808,-.9784,1.933;-.4718,.7039,-.5177;-.4587,.7244,1.8857;4.7744,1.7391,-1.668;-1.4526,1.6916,-.5296;-1.4392,1.7141,1.8929;-1.9614,-2.1941,-.5006;-1.9259,2.1863,.6801;-1.3427,-2.7203,-2.4392;1.5635,-.9487,-1.4304;2.7483,-1.7241,-.4084;-.2945,-2.4333,1.5393;1.0069,-3.1353,.5586;3.4883,.513,.4589;2.2827,1.3057,-.5417;3.3757,.3795,-2.5969;4.5843,-.4122,-1.5984;-.1165,.323,-1.4665;-.0868,.3618,2.8371;5.3601,1.8344,-.7474;4.1435,2.6305,-1.7534;5.4737,1.744,-2.5098;-1.8415,2.0646,-1.4687;-1.8136,2.1074,2.8296;-2.5105,-1.9034,.3812;-1.3672,-2.9485,-3.494; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF2/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum myclobutanil CONF2 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1630.8779822566 37 37 37 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 -0.0423286486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.498864 0.000000 7.285084 1.361710 0.000000 6.325819 2.190927 2.258435 0.000000 7.503123 4.772034 5.618781 6.842853 0.000000 6.087079 2.531252 3.283315 4.472212 2.623377 0.000000 6.889176 3.155411 3.262459 4.946360 3.415651 1.557230 0.000000 6.716756 1.450468 2.462389 3.602222 3.371730 1.575173 2.580227 0.000000 6.906654 4.575475 4.668223 6.191557 3.739166 2.600355 1.530186 3.974910 0.000000 4.553758 2.966377 3.851012 4.314890 3.487575 1.535467 2.591723 2.540302 3.133231 0.000000 8.040503 5.527933 5.262789 6.976158 5.039881 3.954223 2.539616 5.117222 1.532002 4.545254 0.000000 6.773445 3.732959 4.563675 5.776844 1.153036 1.470799 2.437377 2.411347 3.017316 2.468052 4.408690 0.000000 4.023147 3.138773 3.690855 3.846230 4.811198 2.540413 3.000807 3.319602 3.419972 1.398749 4.550191 3.746165 0.000000 4.023414 3.952003 5.041251 5.150354 3.526750 2.558845 3.823014 3.377202 4.151940 1.397206 5.642014 2.835421 2.403586 0.000000 8.455549 6.930832 6.730839 8.307914 5.855547 5.147687 3.908338 6.469165 2.547712 5.505059 1.529841 5.399289 5.469743 6.406562 0.000000 2.730494 4.202664 4.783395 4.347938 5.855163 3.829733 4.364271 4.521701 4.567626 2.429690 5.631810 4.881050 1.391954 2.785174 6.330403 0.000000 2.730408 4.846937 5.897925 5.545140 4.847798 3.843716 4.971308 4.566433 5.143607 2.430555 6.552889 4.218483 2.786996 1.393193 7.161711 2.422635 0.000000 5.880290 1.347744 2.211823 1.323468 5.666731 3.468762 4.274409 2.518872 5.556673 3.344604 6.563757 4.648454 3.258447 4.058379 7.886983 3.918946 4.612500 0.000000 1.765775 4.934201 5.772483 5.176428 5.853069 4.321592 5.171188 5.019842 5.300227 2.787984 6.532607 5.052426 2.397243 2.396516 7.113980 1.390085 1.389433 4.536850 0.000000 7.139847 2.095951 1.320896 1.362408 6.749213 4.309755 4.375856 3.494820 5.661548 4.501010 6.208292 5.663569 4.021810 5.599272 7.609171 4.808582 6.199924 2.101844 5.843298 0.000000 6.789272 2.813503 2.569420 4.263545 4.425346 2.161464 1.090544 2.780171 2.163096 2.853741 2.763812 3.372416 2.776072 4.229103 4.194181 4.108427 5.210662 3.852312 5.143792 3.549863 0.000000 7.928562 3.456807 3.419717 5.395661 3.404825 2.154617 1.094323 2.733875 2.163087 3.503315 2.780661 2.631062 4.034416 4.641467 4.205435 5.415644 5.886655 4.734004 6.190695 4.674649 1.746305 0.000000 6.595689 2.055447 3.297917 3.905261 3.339193 2.190020 3.509557 1.089850 4.768200 2.796395 6.034826 2.586883 3.755648 3.180931 7.306846 4.757761 4.316993 2.645157 4.973965 4.124203 3.804636 3.681742 0.000000 7.790130 2.070321 2.632874 4.206372 3.447839 2.195678 2.738666 1.089986 4.185899 3.483662 5.136645 2.680103 4.252617 4.336702 6.550760 5.525599 5.592923 3.289137 6.077479 3.831330 3.007859 2.441153 1.774322 0.000000 7.276230 5.153542 5.420753 6.947815 3.097218 2.843859 2.163961 4.276121 1.096530 3.469716 2.157719 2.687142 4.083227 4.202228 2.771548 5.174782 5.270573 6.160207 5.671180 6.495467 3.067781 2.510912 4.915018 4.413370 0.000000 5.980407 4.740570 4.931751 6.104097 4.179055 2.834411 2.163469 4.298256 1.095116 2.782745 2.156166 3.400986 2.819591 3.707440 2.768635 3.755163 4.466125 5.501153 4.469963 5.740393 2.527783 3.068311 4.995262 4.749872 1.755862 0.000000 7.931947 5.331714 4.857779 6.497732 5.769845 4.220315 2.758990 5.214926 2.157356 4.684056 1.096947 4.982130 4.385406 5.908920 2.160484 5.413660 6.717347 6.285130 6.489293 5.647709 2.531614 3.099710 6.204061 5.284169 3.060812 2.505309 0.000000 8.951670 5.704715 5.355742 7.298531 5.044166 4.229329 2.761423 5.199551 2.158935 5.124629 1.096745 4.527601 5.289375 6.233947 2.160792 6.481633 7.279582 6.872131 7.370636 6.415814 3.072667 2.551067 6.142666 4.986566 2.507954 3.060252 1.756209 0.000000 4.860242 2.967820 3.106468 3.569958 5.238536 2.745924 2.689435 3.393807 3.209039 2.161602 4.051287 4.117505 1.082358 3.393473 5.095825 2.129754 3.869120 3.266845 3.369559 3.422093 2.107340 3.676602 4.082109 4.162082 4.091208 2.752683 3.671069 4.759746 0.000000 4.863292 4.376359 5.547978 5.813279 2.870828 2.775014 4.154334 3.495149 4.492837 2.159802 6.024115 2.490781 3.394157 1.083927 6.769412 3.868920 2.132894 4.602943 3.370974 6.238229 4.759510 4.787767 3.088749 4.314882 4.296491 4.233394 6.443439 6.487824 4.303900 0.000000 8.795629 7.361595 7.304094 8.919411 5.509052 5.316100 4.233793 6.697341 2.813250 5.745237 2.178660 5.264394 5.944908 6.482517 1.095295 6.817648 7.294924 8.360243 7.432874 8.278509 4.756729 4.427089 7.444210 6.734537 2.589370 3.129250 3.078156 2.524507 5.726662 6.684732 0.000000 7.748624 7.074329 6.944358 8.272201 6.185051 5.309033 4.232141 6.709307 2.812320 5.353613 2.178638 5.662939 5.151726 6.169016 1.095377 5.804817 6.730712 7.881399 6.554240 7.694087 4.423994 4.766357 7.495339 6.959068 3.131701 2.585754 2.523459 3.078306 4.853346 6.641969 1.768022 0.000000 9.366649 7.669899 7.308415 8.959397 6.820740 6.071427 4.715753 7.295447 3.501828 6.488845 2.181712 6.370905 6.356128 7.453470 1.094412 7.204052 8.195982 8.650282 8.070136 8.148513 4.868904 4.885876 8.192564 7.292193 3.777711 3.774759 2.504232 2.504190 5.861664 7.837113 1.768441 1.768477 0.000000 2.872418 4.756537 5.105239 4.483360 6.853218 4.691278 4.995993 5.304078 5.145318 3.409708 5.989946 5.843778 2.152138 3.867853 6.626872 1.082684 3.403632 4.369007 2.153938 4.907685 4.546979 6.045201 5.627818 6.265957 5.876141 4.294605 5.597431 6.887736 2.451251 4.951584 7.241219 6.018410 7.395877 0.000000 2.873258 5.743538 6.870461 6.414722 5.274643 4.711117 5.916259 5.372608 6.030894 3.410489 7.467072 4.841741 3.869734 2.153948 7.985393 3.404049 1.082740 5.441968 2.153805 7.161558 6.236384 6.780617 4.958943 6.371774 6.022635 5.365415 7.704646 8.178527 4.951843 2.455417 8.020668 7.534270 9.041426 4.298572 0.000000 5.391208 2.133569 3.238346 2.153142 5.603244 3.703503 4.803992 2.839969 5.988935 3.325178 7.155472 4.681118 3.429612 3.657741 8.398670 3.856485 4.064341 1.078701 4.142022 3.159999 4.559696 5.320814 2.555935 3.731133 6.467661 5.841648 6.980582 7.515221 3.755256 4.127600 8.785841 8.330010 9.241771 4.428849 4.750461 0.000000 7.838070 3.137191 2.101443 2.155251 7.678125 5.218040 5.045909 4.484176 6.244048 5.424327 6.563468 6.588973 4.795807 6.577017 7.938961 5.506821 7.124831 3.143686 6.640906 1.079521 4.104394 5.287434 5.172028 4.700443 7.154239 6.335305 5.863058 6.741343 4.046907 7.258139 8.699182 8.032588 8.353827 5.427536 8.108604 4.173331 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4306,-1.7407,-.6349;-.3975,2.5104,.2886;-1.1428,2.9489,-.7633;1.0146,3.5703,-1.0087;-1.9306,-.8996,3.2541;-1.1007,.1904,1.0168;-2.2199,-.0445,-.0401;-.9672,1.721,1.3639;-2.4681,-1.5121,-.3952;.2706,-.3627,.6027;-3.5682,-1.671,-1.4495;-1.548,-.437,2.2697;.6941,-.2521,-.7258;1.1529,-.9018,1.5424;-3.8253,-3.1338,-1.816;1.9639,-.6715,-1.1121;2.427,-1.3279,1.1735;.8847,2.8892,.1187;2.8178,-1.2061,-.1543;-.2524,3.5773,-1.5096;-1.9639,.5205,-.9371;-3.1383,.4048,.3501;-.3138,1.8362,2.2285;-1.9491,2.1282,1.6049;-2.7481,-2.0707,.5058;-1.5441,-1.9665,-.768;-3.288,-1.1105,-2.3499;-4.4947,-1.2164,-1.0782;.0415,.168,-1.4802;.8584,-.9997,2.581;-4.136,-3.7114,-.9387;-2.9219,-3.6038,-2.2194;-4.6131,-3.224,-2.5704;2.2802,-.5784,-2.1433;3.0993,-1.7472,1.9114;1.6626,2.6488,.8263;-.5239,4.0594,-2.4365; 0.3137182 0.2338941 0.1820783 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= 550 RedAO= T EigKep= 1.12D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.44D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31752132077 -1261.31752132 1 1.256655265744e+03 -6.214344343829e+03 2.065538472614e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1253 241.91 0.0018 0.000 74 77 -0.14515 75 77 -0.37616 76 77 0.12796 76 78 0.55764 -1261.12917050 2 Singlet-A 5.5683 222.66 0.1924 0.000 75 78 0.23008 76 77 0.63521 76 78 -0.12984 76 79 0.10865 3 Singlet-A 5.8192 213.06 0.0072 0.000 75 78 -0.14671 76 79 0.68105 4 Singlet-A 5.9760 207.47 0.0823 0.000 74 77 0.50267 75 77 -0.44978 76 78 -0.15995 5 Singlet-A 6.0532 204.82 0.0657 0.000 74 78 0.42974 75 78 -0.42323 76 77 0.12205 76 80 -0.25105 76 81 -0.18703 6 Singlet-A 6.0680 204.33 0.0165 0.000 74 78 0.24434 75 78 -0.18759 76 80 0.47973 76 81 0.34745 76 82 -0.12427 7 Singlet-A 6.2093 199.68 0.0067 0.000 73 77 -0.15718 73 79 -0.45512 74 77 0.10818 75 79 0.48180 8 Singlet-A 6.2419 198.63 0.0025 0.000 73 77 0.16106 73 79 0.46130 74 79 0.13660 75 79 0.46313 9 Singlet-A 6.3078 196.56 0.2144 0.000 74 77 0.39747 74 78 -0.17729 75 77 0.31831 75 78 -0.11623 76 78 0.32809 76 81 -0.11315 76 82 -0.10113 10 Singlet-A 6.3509 195.22 0.0168 0.000 76 80 -0.38603 76 81 0.54529 76 83 -0.14093 PT31978.400S 2021-07-27T16:48:37.000 -101.56052 -14.41189 -14.34946 -14.32749 -14.31751 -10.24716 -10.24688 -10.24555 -10.23790 -10.22773 -10.22733 -10.20602 -10.19312 -10.19275 -10.19190 -10.19134 -10.17933 -10.16210 -10.16015 -10.15101 -9.47509 -7.23954 -7.23003 -7.22965 -1.09347 -0.93516 -0.91989 -0.90243 -0.87127 -0.85117 -0.82631 -0.78767 -0.76919 -0.74318 -0.72894 -0.68915 -0.64478 -0.63762 -0.62174 -0.61280 -0.59923 -0.58049 -0.55260 -0.53810 -0.51022 -0.49099 -0.48298 -0.47320 -0.46989 -0.45955 -0.45222 -0.44133 -0.43695 -0.43383 -0.41998 -0.40983 -0.40712 -0.40233 -0.39237 -0.38389 -0.37447 -0.36960 -0.35532 -0.35233 -0.34803 -0.34500 -0.34151 -0.33135 -0.32514 -0.32304 -0.32292 -0.30364 -0.29759 -0.28321 -0.27201 -0.25711 -0.03476 -0.03221 -0.01900 0.00178 0.00605 0.00960 0.01179 0.01588 0.01780 0.01970 0.02579 0.03303 0.03446 0.03970 0.04053 0.04547 0.04724 0.05685 0.05956 0.06179 0.06475 0.06659 0.07236 0.07497 0.07991 0.08611 0.08688 0.09340 0.09616 0.09790 0.09995 0.10331 0.10702 0.11388 0.11579 0.11778 0.12330 0.13004 0.13218 0.13601 0.13651 0.13842 0.14597 0.14793 0.15149 0.15473 0.15934 0.16155 0.16784 0.16899 0.17210 0.17422 0.18030 0.18151 0.18591 0.18748 0.18918 0.19243 0.19779 0.19896 0.20307 0.20403 0.21118 0.21305 0.21554 0.21753 0.21849 0.22100 0.22317 0.22401 0.22633 0.23260 0.23340 0.23648 0.24128 0.24476 0.24535 0.25093 0.25296 0.25513 0.25753 0.26177 0.26369 0.26599 0.27100 0.27426 0.27674 0.28046 0.28371 0.28475 0.28876 0.29241 0.29627 0.30063 0.30140 0.30632 0.30873 0.31177 0.31512 0.32072 0.32396 0.33147 0.33548 0.33761 0.34291 0.34860 0.35174 0.35515 0.36629 0.36718 0.37682 0.37928 0.39005 0.39791 0.40276 0.41947 0.42538 0.43560 0.43964 0.44344 0.45127 0.45530 0.45826 0.47207 0.47868 0.48793 0.49429 0.50600 0.51487 0.52998 0.54215 0.54715 0.55237 0.55807 0.56836 0.57436 0.58432 0.58835 0.59875 0.60132 0.60458 0.61043 0.61822 0.62545 0.62996 0.63409 0.64780 0.64915 0.65555 0.66329 0.66631 0.67277 0.67367 0.67458 0.68144 0.69147 0.69362 0.69644 0.69947 0.70542 0.70736 0.71610 0.72448 0.73238 0.73724 0.74576 0.74627 0.75152 0.75350 0.75925 0.76548 0.77046 0.77407 0.78451 0.78871 0.79981 0.80122 0.80307 0.81989 0.82725 0.83727 0.84842 0.85396 0.85810 0.86549 0.86840 0.87330 0.87482 0.87992 0.89201 0.89467 0.90265 0.91124 0.91427 0.93493 0.93844 0.93944 0.94578 0.95095 0.95922 0.96690 0.97262 0.97812 0.98237 0.99529 1.00705 1.01010 1.01712 1.02173 1.02502 1.04077 1.04693 1.05509 1.07737 1.08092 1.08935 1.09319 1.11495 1.12826 1.13777 1.15967 1.16952 1.19181 1.19589 1.20570 1.20841 1.21635 1.23024 1.24498 1.26204 1.27282 1.28476 1.30080 1.30582 1.32293 1.33054 1.33526 1.35590 1.36315 1.37233 1.39621 1.42915 1.43741 1.44519 1.47160 1.48480 1.49063 1.50254 1.51702 1.52664 1.54010 1.54605 1.55589 1.55950 1.56958 1.58243 1.59115 1.59894 1.60283 1.61363 1.61519 1.62317 1.63401 1.63611 1.64661 1.65294 1.66729 1.67376 1.67981 1.68174 1.69578 1.70117 1.71182 1.71787 1.73012 1.73899 1.74268 1.75242 1.76569 1.77362 1.77949 1.78484 1.78972 1.79842 1.80805 1.81901 1.83065 1.84027 1.85033 1.85798 1.87008 1.88426 1.88802 1.91179 1.91944 1.92863 1.94544 1.95742 1.96774 1.98393 1.98832 1.99469 2.01767 2.02849 2.03485 2.05917 2.06489 2.07163 2.08179 2.08826 2.11612 2.12197 2.12626 2.13108 2.14516 2.16620 2.18408 2.20341 2.22189 2.23969 2.24555 2.25585 2.27691 2.28280 2.29191 2.30629 2.30966 2.31915 2.33234 2.34426 2.35503 2.36871 2.38510 2.39697 2.40992 2.41772 2.42242 2.43272 2.45651 2.46286 2.47434 2.47869 2.48316 2.53238 2.53843 2.54372 2.55172 2.56538 2.57019 2.58716 2.59129 2.60205 2.61499 2.61985 2.62890 2.63804 2.65242 2.66151 2.66906 2.68172 2.70213 2.70441 2.71884 2.72656 2.73065 2.74367 2.74776 2.75617 2.77424 2.77949 2.78356 2.79553 2.80303 2.80802 2.82092 2.83182 2.83876 2.85210 2.86163 2.87076 2.89314 2.89841 2.92055 2.92808 2.93657 2.94239 2.95192 2.96669 2.97363 2.99258 3.00033 3.01588 3.02949 3.04069 3.05398 3.07429 3.09753 3.11454 3.13220 3.15239 3.16593 3.18097 3.20060 3.21931 3.22787 3.28975 3.32216 3.39739 3.45023 3.47331 3.51374 3.53122 3.54536 3.56759 3.62686 3.67549 3.69105 3.70417 3.79975 3.80159 3.81471 3.81898 3.82919 3.83451 3.86081 3.87323 3.90726 3.94547 3.98495 3.99618 4.02935 4.03479 4.07202 4.11255 4.13122 4.15556 4.18229 4.21121 4.28511 4.32687 4.41632 4.46446 4.63830 4.64918 4.80878 4.84202 5.09166 5.43608 9.77863 23.56801 23.77115 23.87938 23.88720 23.91229 23.93209 23.93654 23.95032 23.95051 23.97923 23.98286 24.05045 24.09651 24.17410 24.37505 25.84495 26.12095 26.63175 35.48550 35.53476 35.67650 35.90172 215.77115 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 Cl N N N N C 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 0.384677 0.130451 -0.228447 -0.225259 -0.345238 1.561827 0.049634 -0.730007 -0.728324 0.374547 -0.213941 -0.443911 -0.440578 -0.415011 -0.648953 -0.682361 -0.801424 -0.132436 0.636830 -0.034941 0.185151 0.174700 0.227055 0.234773 0.156750 0.159303 0.146165 0.147240 0.161282 0.170920 0.144371 0.142435 0.147105 0.179353 0.182341 0.197972 0.175946 0.00000 -0.9385 0.4943 -0.5281 1.1849 -139.3023 -140.7980 -132.6030 -4.3191 14.4994 11.0086 -1.7346 -3.2302 4.9648 -4.3191 14.4994 11.0086 -25.3518 -29.1276 -72.6176 -16.6100 0.3371 -0.5669 46.9401 32.6964 14.6625 -9.2234 -4579.4651 -3348.7713 -1712.5498 -4.9403 71.9973 -128.5942 31.1863 165.7347 52.6427 -1360.8578 -1054.6529 -738.5850 47.1922 64.5234 -95.3783 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 PAULAPLA 2021-07-27T00:00:00.000 0 Electronic spectrum myclobutanil CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3175213 RMSD=6.470e-09 PG=C01 [X(C15H17Cl1N4)] 0 -3.1701270745 3.4392322407 0.6750732025 0 -0.6346147822 -2.430526634 -0.4878261907 0 -0.2226590576 -2.7695600755 -1.7406636978 0 -2.4455120491 -2.3708024787 -1.7195915274 0 2.4147264378 -1.0447368042 2.9112046114 0 1.0545924664 -0.9430334142 0.670267552 0 2.0957698407 -0.8488803292 -0.4838772122 0 0.2882946741 -2.3185172375 0.6255243556 0 2.9369398557 0.429361218 -0.4852188707 0 0.0394026859 0.2088289934 0.6864371111 0 3.9279763139 0.4648612255 -1.6529586598 0 1.8079589742 -0.9784479486 1.9329766098 0 -0.4718412747 0.7038804248 -0.5177439218 0 -0.4586757814 0.7244152723 1.8857179231 0 4.7744145483 1.7391176093 -1.668037899 0 -1.4526063086 1.6915509578 -0.5296378243 0 -1.4392411757 1.7140753501 1.8928554985 0 -1.9614007568 -2.1941177526 -0.5005806979 0 -1.9259478499 2.1862541673 0.6801364606 0 -1.3426747989 -2.7202620923 -2.4391627215 0 1.5634648055 -0.9487251256 -1.4304334254 0 2.7483128532 -1.724117079 -0.4084335239 0 -0.294489637 -2.433328411 1.5392822035 0 1.0068849807 -3.1353488793 0.5585638929 0 3.4882625934 0.5130301855 0.4589321452 0 2.2826642133 1.3057259007 -0.5416764914 0 3.3757157555 0.3795010312 -2.5968942817 0 4.5842540526 -0.4121638507 -1.5984086698 0 -0.116529922 0.3229661157 -1.466510042 0 -0.0868227308 0.3618253766 2.8371120421 0 5.3600663175 1.8343901087 -0.7473824449 0 4.1435185865 2.6304804677 -1.7534407274 0 5.4737479409 1.744000927 -2.509849004 0 -1.841458077 2.0645882726 -1.4687027312 0 -1.81363548 2.1074291045 2.8295661 0 -2.5105271253 -1.9033973785 0.3811998793 0 -1.367158324 -2.9485345863 -3.4939891773 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1701,3.4392,.6751;-.6346,-2.4305,-.4878;-.2227,-2.7696,-1.7407;-2.4455,-2.3708,-1.7196;2.4147,-1.0447,2.9112;1.0546,-.943,.6703;2.0958,-.8489,-.4839;.2883,-2.3185,.6255;2.9369,.4294,-.4852;.0394,.2088,.6864;3.928,.4649,-1.653;1.808,-.9784,1.933;-.4718,.7039,-.5177;-.4587,.7244,1.8857;4.7744,1.7391,-1.668;-1.4526,1.6916,-.5296;-1.4392,1.7141,1.8929;-1.9614,-2.1941,-.5006;-1.9259,2.1863,.6801;-1.3427,-2.7203,-2.4392;1.5635,-.9487,-1.4304;2.7483,-1.7241,-.4084;-.2945,-2.4333,1.5393;1.0069,-3.1353,.5586;3.4883,.513,.4589;2.2827,1.3057,-.5417;3.3757,.3795,-2.5969;4.5843,-.4122,-1.5984;-.1165,.323,-1.4665;-.0868,.3618,2.8371;5.3601,1.8344,-.7474;4.1435,2.6305,-1.7534;5.4737,1.744,-2.5098;-1.8415,2.0646,-1.4687;-1.8136,2.1074,2.8296;-2.5105,-1.9034,.3812;-1.3672,-2.9485,-3.494; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF2/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point myclobutanil CONF2 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1630.8779822566 37 37 37 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 -0.0423286486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.498864 0.000000 7.285084 1.361710 0.000000 6.325819 2.190927 2.258435 0.000000 7.503123 4.772034 5.618781 6.842853 0.000000 6.087079 2.531252 3.283315 4.472212 2.623377 0.000000 6.889176 3.155411 3.262459 4.946360 3.415651 1.557230 0.000000 6.716756 1.450468 2.462389 3.602222 3.371730 1.575173 2.580227 0.000000 6.906654 4.575475 4.668223 6.191557 3.739166 2.600355 1.530186 3.974910 0.000000 4.553758 2.966377 3.851012 4.314890 3.487575 1.535467 2.591723 2.540302 3.133231 0.000000 8.040503 5.527933 5.262789 6.976158 5.039881 3.954223 2.539616 5.117222 1.532002 4.545254 0.000000 6.773445 3.732959 4.563675 5.776844 1.153036 1.470799 2.437377 2.411347 3.017316 2.468052 4.408690 0.000000 4.023147 3.138773 3.690855 3.846230 4.811198 2.540413 3.000807 3.319602 3.419972 1.398749 4.550191 3.746165 0.000000 4.023414 3.952003 5.041251 5.150354 3.526750 2.558845 3.823014 3.377202 4.151940 1.397206 5.642014 2.835421 2.403586 0.000000 8.455549 6.930832 6.730839 8.307914 5.855547 5.147687 3.908338 6.469165 2.547712 5.505059 1.529841 5.399289 5.469743 6.406562 0.000000 2.730494 4.202664 4.783395 4.347938 5.855163 3.829733 4.364271 4.521701 4.567626 2.429690 5.631810 4.881050 1.391954 2.785174 6.330403 0.000000 2.730408 4.846937 5.897925 5.545140 4.847798 3.843716 4.971308 4.566433 5.143607 2.430555 6.552889 4.218483 2.786996 1.393193 7.161711 2.422635 0.000000 5.880290 1.347744 2.211823 1.323468 5.666731 3.468762 4.274409 2.518872 5.556673 3.344604 6.563757 4.648454 3.258447 4.058379 7.886983 3.918946 4.612500 0.000000 1.765775 4.934201 5.772483 5.176428 5.853069 4.321592 5.171188 5.019842 5.300227 2.787984 6.532607 5.052426 2.397243 2.396516 7.113980 1.390085 1.389433 4.536850 0.000000 7.139847 2.095951 1.320896 1.362408 6.749213 4.309755 4.375856 3.494820 5.661548 4.501010 6.208292 5.663569 4.021810 5.599272 7.609171 4.808582 6.199924 2.101844 5.843298 0.000000 6.789272 2.813503 2.569420 4.263545 4.425346 2.161464 1.090544 2.780171 2.163096 2.853741 2.763812 3.372416 2.776072 4.229103 4.194181 4.108427 5.210662 3.852312 5.143792 3.549863 0.000000 7.928562 3.456807 3.419717 5.395661 3.404825 2.154617 1.094323 2.733875 2.163087 3.503315 2.780661 2.631062 4.034416 4.641467 4.205435 5.415644 5.886655 4.734004 6.190695 4.674649 1.746305 0.000000 6.595689 2.055447 3.297917 3.905261 3.339193 2.190020 3.509557 1.089850 4.768200 2.796395 6.034826 2.586883 3.755648 3.180931 7.306846 4.757761 4.316993 2.645157 4.973965 4.124203 3.804636 3.681742 0.000000 7.790130 2.070321 2.632874 4.206372 3.447839 2.195678 2.738666 1.089986 4.185899 3.483662 5.136645 2.680103 4.252617 4.336702 6.550760 5.525599 5.592923 3.289137 6.077479 3.831330 3.007859 2.441153 1.774322 0.000000 7.276230 5.153542 5.420753 6.947815 3.097218 2.843859 2.163961 4.276121 1.096530 3.469716 2.157719 2.687142 4.083227 4.202228 2.771548 5.174782 5.270573 6.160207 5.671180 6.495467 3.067781 2.510912 4.915018 4.413370 0.000000 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4.376359 5.547978 5.813279 2.870828 2.775014 4.154334 3.495149 4.492837 2.159802 6.024115 2.490781 3.394157 1.083927 6.769412 3.868920 2.132894 4.602943 3.370974 6.238229 4.759510 4.787767 3.088749 4.314882 4.296491 4.233394 6.443439 6.487824 4.303900 0.000000 8.795629 7.361595 7.304094 8.919411 5.509052 5.316100 4.233793 6.697341 2.813250 5.745237 2.178660 5.264394 5.944908 6.482517 1.095295 6.817648 7.294924 8.360243 7.432874 8.278509 4.756729 4.427089 7.444210 6.734537 2.589370 3.129250 3.078156 2.524507 5.726662 6.684732 0.000000 7.748624 7.074329 6.944358 8.272201 6.185051 5.309033 4.232141 6.709307 2.812320 5.353613 2.178638 5.662939 5.151726 6.169016 1.095377 5.804817 6.730712 7.881399 6.554240 7.694087 4.423994 4.766357 7.495339 6.959068 3.131701 2.585754 2.523459 3.078306 4.853346 6.641969 1.768022 0.000000 9.366649 7.669899 7.308415 8.959397 6.820740 6.071427 4.715753 7.295447 3.501828 6.488845 2.181712 6.370905 6.356128 7.453470 1.094412 7.204052 8.195982 8.650282 8.070136 8.148513 4.868904 4.885876 8.192564 7.292193 3.777711 3.774759 2.504232 2.504190 5.861664 7.837113 1.768441 1.768477 0.000000 2.872418 4.756537 5.105239 4.483360 6.853218 4.691278 4.995993 5.304078 5.145318 3.409708 5.989946 5.843778 2.152138 3.867853 6.626872 1.082684 3.403632 4.369007 2.153938 4.907685 4.546979 6.045201 5.627818 6.265957 5.876141 4.294605 5.597431 6.887736 2.451251 4.951584 7.241219 6.018410 7.395877 0.000000 2.873258 5.743538 6.870461 6.414722 5.274643 4.711117 5.916259 5.372608 6.030894 3.410489 7.467072 4.841741 3.869734 2.153948 7.985393 3.404049 1.082740 5.441968 2.153805 7.161558 6.236384 6.780617 4.958943 6.371774 6.022635 5.365415 7.704646 8.178527 4.951843 2.455417 8.020668 7.534270 9.041426 4.298572 0.000000 5.391208 2.133569 3.238346 2.153142 5.603244 3.703503 4.803992 2.839969 5.988935 3.325178 7.155472 4.681118 3.429612 3.657741 8.398670 3.856485 4.064341 1.078701 4.142022 3.159999 4.559696 5.320814 2.555935 3.731133 6.467661 5.841648 6.980582 7.515221 3.755256 4.127600 8.785841 8.330010 9.241771 4.428849 4.750461 0.000000 7.838070 3.137191 2.101443 2.155251 7.678125 5.218040 5.045909 4.484176 6.244048 5.424327 6.563468 6.588973 4.795807 6.577017 7.938961 5.506821 7.124831 3.143686 6.640906 1.079521 4.104394 5.287434 5.172028 4.700443 7.154239 6.335305 5.863058 6.741343 4.046907 7.258139 8.699182 8.032588 8.353827 5.427536 8.108604 4.173331 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4306,-1.7407,-.6349;-.3975,2.5104,.2886;-1.1428,2.9489,-.7633;1.0146,3.5703,-1.0087;-1.9306,-.8996,3.2541;-1.1007,.1904,1.0168;-2.2199,-.0445,-.0401;-.9672,1.721,1.3639;-2.4681,-1.5121,-.3952;.2706,-.3627,.6027;-3.5682,-1.671,-1.4495;-1.548,-.437,2.2697;.6941,-.2521,-.7258;1.1529,-.9018,1.5424;-3.8253,-3.1338,-1.816;1.9639,-.6715,-1.1121;2.427,-1.3279,1.1735;.8847,2.8892,.1187;2.8178,-1.2061,-.1543;-.2524,3.5773,-1.5096;-1.9639,.5205,-.9371;-3.1383,.4048,.3501;-.3138,1.8362,2.2285;-1.9491,2.1282,1.6049;-2.7481,-2.0707,.5058;-1.5441,-1.9665,-.768;-3.288,-1.1105,-2.3499;-4.4947,-1.2164,-1.0782;.0415,.168,-1.4802;.8584,-.9997,2.581;-4.136,-3.7114,-.9387;-2.9219,-3.6038,-2.2194;-4.6131,-3.224,-2.5704;2.2802,-.5784,-2.1433;3.0993,-1.7472,1.9114;1.6626,2.6488,.8263;-.5239,4.0594,-2.4365; 0.3137182 0.2338941 0.1820783 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= 941 RedAO= T EigKep= 1.12D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 8.91D-07 NBFU= 937 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= 1049 1049 1049 1049 1049 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.32209855110 -1261.37532574756 -0.053227196460 -1261.37530548600 0.000020261552 -1261.37558914516 -0.000283659159 -1261.37562126032 -0.000032115159 -1261.37562469187 -0.000003431550 -1261.37562534673 -0.000000654855 -1261.37562539149 -0.000000044759 -1261.37562539876 -0.000000007270 -1261.37562539918 -0.000000000423 -1261.37562539925 -0.000000000071 -1261.37562539915 0.000000000097 -1261.37562540 12 1.256401371658e+03 -6.214433574268e+03 2.065823493061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828877039 LenY= 2827750257 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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1.18327 1.19020 1.19373 1.19714 1.20327 1.20823 1.21841 1.22431 1.22536 1.22780 1.23746 1.23980 1.24692 1.25433 1.25756 1.26212 1.26856 1.27250 1.28220 1.28348 1.29285 1.29521 1.29550 1.30111 1.30873 1.31701 1.32782 1.33698 1.33818 1.34057 1.34467 1.35028 1.35308 1.35712 1.36155 1.36564 1.37265 1.37467 1.38482 1.39307 1.39914 1.40387 1.41341 1.42120 1.42315 1.42875 1.43598 1.43888 1.44827 1.45070 1.45510 1.46016 1.46156 1.47238 1.47513 1.48064 1.49052 1.49617 1.49945 1.51196 1.51480 1.51943 1.53055 1.53723 1.54141 1.54382 1.55129 1.56514 1.57276 1.57982 1.59001 1.59072 1.59526 1.60563 1.61721 1.62939 1.64170 1.64289 1.65557 1.67033 1.67387 1.68522 1.68837 1.69272 1.69896 1.70907 1.71459 1.72056 1.72946 1.73464 1.73929 1.75670 1.76154 1.77526 1.79120 1.79674 1.80318 1.81213 1.82851 1.83455 1.84730 1.86095 1.86225 1.87333 1.88453 1.89197 1.90202 1.90472 1.91222 1.92029 1.93202 1.93679 1.93963 1.95919 1.96775 1.97058 1.97615 1.98231 2.00037 2.00442 2.01748 2.02464 2.02767 2.03438 2.05060 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4.51680 4.52220 4.52970 4.53171 4.55970 4.56536 4.57184 4.57765 4.58559 4.59028 4.60736 4.61706 4.64109 4.65364 4.65773 4.66552 4.67230 4.67892 4.68494 4.70288 4.70975 4.74233 4.75084 4.78163 4.78962 4.79466 4.83387 4.86036 4.87609 4.88082 4.89456 4.90825 4.91465 4.92271 4.95907 4.96653 4.97779 5.00221 5.01525 5.03087 5.07121 5.10701 5.12588 5.15646 5.17249 5.19638 5.20516 5.24429 5.26075 5.27042 5.29155 5.31021 5.36678 5.40336 5.43652 5.44404 5.44634 5.46308 5.50118 5.54977 5.58457 5.64182 5.71844 5.73721 5.74986 5.79643 5.80364 5.81000 5.81206 5.84756 5.85346 5.86922 5.87925 5.88506 5.92280 5.96124 6.01249 6.08083 6.17453 6.17911 6.22488 6.35788 6.41575 6.58597 6.67721 7.10076 7.12136 7.13417 7.15668 7.16554 7.18171 7.18699 7.19594 7.21471 7.23895 7.25737 7.27094 7.27344 7.29343 7.30778 7.31176 7.34294 7.35899 7.36992 7.38129 7.38652 7.39547 7.40871 7.41390 7.43067 7.43799 7.44134 7.45649 7.48951 7.50061 7.51224 7.54628 7.57764 7.59491 7.63762 7.64354 7.65843 7.68148 7.72648 7.74638 7.76881 7.79119 7.84579 7.85212 7.86386 7.89248 7.89669 7.94490 7.95685 7.96118 7.97346 7.98263 7.98535 8.02567 8.07004 8.09130 8.10934 8.14502 8.15919 8.21922 8.23968 8.28153 8.30063 8.32384 8.35704 8.39959 8.42904 8.43971 8.47040 8.48054 8.69032 8.83535 8.92120 8.95626 9.37716 10.03231 10.18996 10.21881 10.22766 10.44639 10.49985 10.53907 10.56168 10.57918 10.67221 10.70510 10.78659 10.90529 10.91000 10.91798 10.98027 11.08867 11.20831 11.28564 11.48707 12.29156 24.00473 24.27308 24.39652 24.44649 24.50772 24.54049 24.65010 24.95698 24.96446 24.99152 25.14965 25.30382 25.36331 25.40627 25.79027 26.05097 27.00863 28.14958 36.17971 36.22201 36.32903 37.04055 216.04429 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 Cl N N N N C 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 -0.404362 -0.139054 -0.757119 -0.913933 -1.267792 0.145218 0.009537 0.141908 -0.755237 1.039372 -0.111511 1.156713 -0.408588 -0.205454 -0.622289 -0.709202 -0.604270 0.390550 0.648844 0.470141 0.174559 0.153606 0.179153 0.184840 0.169904 0.187504 0.151145 0.150819 0.155610 0.161958 0.156587 0.156502 0.146405 0.164671 0.165832 0.240259 0.197175 -0.00000 -0.9201 0.5265 -0.5877 1.2121 -138.9724 -140.2101 -132.6203 -4.2443 14.4547 10.9343 -1.7048 -2.9425 4.6473 -4.2443 14.4547 10.9343 -25.4343 -28.0491 -72.8987 -15.8027 1.3611 -0.7474 47.0166 32.8705 14.4852 -9.1141 -4575.0152 -3337.9329 -1712.7849 -3.9881 71.9703 -129.1318 29.5794 164.7827 52.9277 -1358.1004 -1054.0532 -737.5540 45.8601 62.6791 -95.0264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 PAULAPLA 2021-07-27T00:00:00.000 0 Single Point myclobutanil CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3756254 RMSD=4.826e-09 Dipole=0.2200686,-0.2485137,-0.3423709 Quadrupole=-5.5421282,2.4233081,3.1188201,1.6906807,-12.7848854,-3.351437 PG=C01 [X(C15H17Cl1N4)] 0 -3.1701270745 3.4392322407 0.6750732025 0 -0.6346147822 -2.430526634 -0.4878261907 0 -0.2226590576 -2.7695600755 -1.7406636978 0 -2.4455120491 -2.3708024787 -1.7195915274 0 2.4147264378 -1.0447368042 2.9112046114 0 1.0545924664 -0.9430334142 0.670267552 0 2.0957698407 -0.8488803292 -0.4838772122 0 0.2882946741 -2.3185172375 0.6255243556 0 2.9369398557 0.429361218 -0.4852188707 0 0.0394026859 0.2088289934 0.6864371111 0 3.9279763139 0.4648612255 -1.6529586598 0 1.8079589742 -0.9784479486 1.9329766098 0 -0.4718412747 0.7038804248 -0.5177439218 0 -0.4586757814 0.7244152723 1.8857179231 0 4.7744145483 1.7391176093 -1.668037899 0 -1.4526063086 1.6915509578 -0.5296378243 0 -1.4392411757 1.7140753501 1.8928554985 0 -1.9614007568 -2.1941177526 -0.5005806979 0 -1.9259478499 2.1862541673 0.6801364606 0 -1.3426747989 -2.7202620923 -2.4391627215 0 1.5634648055 -0.9487251256 -1.4304334254 0 2.7483128532 -1.724117079 -0.4084335239 0 -0.294489637 -2.433328411 1.5392822035 0 1.0068849807 -3.1353488793 0.5585638929 0 3.4882625934 0.5130301855 0.4589321452 0 2.2826642133 1.3057259007 -0.5416764914 0 3.3757157555 0.3795010312 -2.5968942817 0 4.5842540526 -0.4121638507 -1.5984086698 0 -0.116529922 0.3229661157 -1.466510042 0 -0.0868227308 0.3618253766 2.8371120421 0 5.3600663175 1.8343901087 -0.7473824449 0 4.1435185865 2.6304804677 -1.7534407274 0 5.4737479409 1.744000927 -2.509849004 0 -1.841458077 2.0645882726 -1.4687027312 0 -1.81363548 2.1074291045 2.8295661 0 -2.5105271253 -1.9033973785 0.3811998793 0 -1.367158324 -2.9485345863 -3.4939891773