Gaussian 16 GINC-HAMILTON29 ALCAMI Optimization propamocarb CONF33 octanol EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 52 52 406 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C9H20N2O2)] C1[X(C9H20N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 168.10849999999994 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6707,.0384,-.0187;-1.1998,2.1936,-.4702;2.3636,-1.033,.1808;.2149,.89,.7553;2.3908,1.4261,-.3196;3.1771,.1635,.01;1.3479,1.7897,.732;1.7908,-1.4825,-1.0721;3.1363,-2.0941,.7923;-2.9236,.1492,-.6984;-3.6269,-1.1867,-.6049;-.8984,1.1305,.0395;-3.9583,-1.6123,.8175;3.1115,2.2455,-.3857;1.917,1.3634,-1.3032;3.7087,.3368,.9505;3.9548,.0091,-.7578;1.81,1.7833,1.7224;.9856,2.8034,.5692;.455,-.0769,.9373;2.5534,-1.7311,-1.8266;1.1354,-.7257,-1.5034;1.1858,-2.375,-.9055;3.5199,-1.7714,1.7615;3.9949,-2.4168,.1837;2.5056,-2.9683,.9621;-2.7603,.4209,-1.7446;-3.5333,.9323,-.2388;-4.5479,-1.097,-1.1865;-3.0273,-1.9548,-1.1013;-4.5278,-2.5422,.8217;-3.0615,-1.7797,1.4148;-4.5607,-.8571,1.3266; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484684/Gau-2576019.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484684/" chk=opt-b3lyp-pople.chk #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 propamocarb CONF33 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4297 1.3388 1.2169 1.4569 1.4492 1.4481 1.447 1.3452 1.0127 1.5235 1.5251 1.0933 1.0935 1.0942 1.1037 1.0928 1.0888 1.1011 1.09 1.091 1.0911 1.1009 1.0912 1.5127 1.0931 1.0937 1.5212 1.0929 1.0936 1.0905 1.0904 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 117.5778 111.9648 110.6915 110.4099 121.8927 114.2609 117.55 113.6599 107.0976 111.7614 108.2832 109.7349 105.9158 114.6926 107.4925 111.1113 107.7817 109.2124 106.1333 113.4703 108.2339 108.7059 109.539 110.2673 106.3592 112.8711 111.3699 109.9297 107.5818 107.693 107.158 110.2418 113.4268 110.1429 107.6693 107.5723 107.573 108.0342 110.0806 110.1357 110.3699 110.3112 107.9158 113.9649 106.6448 109.7145 109.6894 110.3269 106.1485 123.4695 110.7757 125.7365 110.8518 112.0866 111.2622 107.247 107.4458 107.7279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 -178.6174 60.8003 -58.0738 -1.1672 177.3589 69.8494 -170.3272 -54.6064 -166.489 -46.6656 69.0552 60.0175 -61.1205 -179.7303 -63.8021 175.0599 56.4501 58.6039 -62.2162 177.1591 -176.8445 62.3353 -58.2894 -92.2973 145.9044 30.7768 59.103 -62.6954 -177.8229 166.1521 -15.3625 15.6392 -165.8754 58.5189 -61.1437 -176.0279 178.064 58.4014 -56.4828 -66.36 173.9774 59.0932 -70.9331 50.1348 166.8554 170.1983 -68.7339 47.9867 55.0255 176.0933 -67.1861 62.5109 -176.3097 -61.7591 -177.0877 -55.9084 58.6422 -57.9228 63.2565 177.8071 175.7857 -64.4152 56.2829 56.3146 176.1137 -63.1882 -60.2738 59.5254 -179.7765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 419 A 406 A 628 419 875.2262789123 33 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= 406 RedAO= T EigKep= 2.03D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Berny optimization. local minimum Step number 12 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00520 0.00553 0.00575 0.00708 0.00999 0.01051 0.01086 0.01284 0.01813 0.02362 0.02453 0.03145 0.03594 0.04247 0.04493 0.04723 0.04919 0.04982 0.05329 0.05492 0.05556 0.05572 0.05612 0.05762 0.07283 0.07293 0.07587 0.07599 0.08307 0.08583 0.08669 0.09779 0.09883 0.11291 0.12360 0.12620 0.13133 0.13630 0.13914 0.14531 0.15441 0.15969 0.15993 0.16001 0.16001 0.16011 0.16016 0.16233 0.16308 0.17368 0.18354 0.21907 0.22055 0.22470 0.23191 0.23456 0.24076 0.25949 0.27447 0.28844 0.30142 0.30310 0.30844 0.33173 0.33471 0.33574 0.33877 0.34325 0.34399 0.34442 0.34472 0.34480 0.34490 0.34574 0.34623 0.34645 0.34685 0.34701 0.34759 0.34840 0.34886 0.35014 0.36159 0.37833 0.38426 0.38803 0.40348 0.44929 0.47662 0.51776 0.59092 0.96280 -3.18414468e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.74328 2.56025 2.31941 2.78526 2.76606 2.76274 2.76671 2.55687 1.92180 2.89627 2.89663 2.07043 2.06831 2.06915 2.08984 2.06721 2.06005 2.08771 2.06148 2.06494 2.06568 2.08841 2.06569 2.86694 2.06493 2.06680 2.89096 2.07054 2.07043 2.06711 2.06612 2.06971 2.04143 1.95559 1.92785 1.92612 2.11493 1.98288 2.01643 1.98865 1.87397 1.94119 1.89041 1.90673 1.85734 2.00368 1.86993 1.92614 1.89008 1.90451 1.86385 1.96962 1.87928 1.88559 1.91984 1.92914 1.87731 1.95858 1.93511 1.91260 1.88706 1.88969 1.87847 1.92030 1.96357 1.91738 1.88752 1.88759 1.88553 1.87791 1.89816 1.89886 1.94579 1.94573 1.89633 1.98185 1.86745 1.90049 1.92011 1.92617 1.86318 2.15225 1.93199 2.19868 1.93608 1.94221 1.93639 1.88208 1.88223 1.88243 -3.13332 1.03982 -1.02294 -0.01717 3.10089 1.18639 -2.99736 -0.97442 -2.94163 -0.84219 1.18075 1.05065 -1.06153 -3.13262 -1.10549 3.06551 0.99443 1.02960 -1.07617 3.10580 -3.08145 1.09596 -1.00525 -1.52454 2.63655 0.61370 0.99777 -1.12432 3.13602 2.84506 -0.32084 0.33381 -2.83209 1.02774 -1.06054 -3.08319 3.12108 1.03281 -0.98984 -1.13665 3.05826 1.03562 -1.18083 0.91816 2.98868 3.01829 -1.16589 0.90462 1.00201 3.10100 -1.11167 1.11478 -3.04647 -1.03875 -3.08854 -0.96661 1.04111 -0.96590 1.15604 -3.11943 3.11263 -1.07516 1.02090 1.02035 3.11575 -1.07137 -1.03113 1.06427 -3.12286 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00002 0.00002 0.00002 0.00000 0.00002 -0.00000 0.00002 0.00002 0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00003 -0.00001 -0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00052 -0.00052 -0.00054 0.00017 0.00016 0.00003 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00017 0.00016 0.00017 0.00016 0.00016 0.00016 0.00005 0.00005 0.00005 0.00008 0.00007 0.00008 0.00005 0.00008 0.00007 0.00003 0.00006 0.00005 0.00002 0.00001 0.00006 0.00005 -0.00003 0.00000 0.00001 0.00002 0.00005 0.00006 0.00001 0.00004 0.00005 0.00001 -0.00004 -0.00001 -0.00002 -0.00007 -0.00004 -0.00002 -0.00006 -0.00003 -0.00020 -0.00022 -0.00021 -0.00019 -0.00021 -0.00021 -0.00017 -0.00019 -0.00019 -0.00038 -0.00037 -0.00037 -0.00035 -0.00035 -0.00034 -0.00034 -0.00034 -0.00033 2.74329 2.56027 2.31941 2.78528 2.76608 2.76275 2.76672 2.55682 1.92181 2.89627 2.89662 2.07043 2.06830 2.06915 2.08983 2.06720 2.06005 2.08769 2.06147 2.06494 2.06568 2.08840 2.06569 2.86692 2.06493 2.06679 2.89097 2.07054 2.07043 2.06711 2.06612 2.06971 2.04139 1.95561 1.92784 1.92612 2.11493 1.98284 2.01646 1.98864 1.87397 1.94120 1.89045 1.90671 1.85732 2.00370 1.86991 1.92615 1.89006 1.90453 1.86385 1.96959 1.87926 1.88560 1.91984 1.92917 1.87732 1.95857 1.93511 1.91260 1.88707 1.88970 1.87846 1.92031 1.96357 1.91738 1.88752 1.88758 1.88552 1.87791 1.89817 1.89884 1.94578 1.94573 1.89635 1.98188 1.86743 1.90051 1.92010 1.92615 1.86318 2.15226 1.93195 2.19870 1.93606 1.94223 1.93639 1.88208 1.88223 1.88243 -3.13384 1.03930 -1.02348 -0.01700 3.10105 1.18642 -2.99735 -0.97443 -2.94158 -0.84217 1.18075 1.05082 -1.06137 -3.13245 -1.10533 3.06567 0.99459 1.02965 -1.07613 3.10585 -3.08137 1.09604 -1.00517 -1.52449 2.63663 0.61377 0.99780 -1.12426 3.13607 2.84508 -0.32083 0.33387 -2.83204 1.02771 -1.06054 -3.08318 3.12110 1.03285 -0.98978 -1.13664 3.05830 1.03566 -1.18083 0.91813 2.98867 3.01827 -1.16596 0.90458 1.00199 3.10095 -1.11169 1.11459 -3.04669 -1.03896 -3.08873 -0.96682 1.04090 -0.96607 1.15585 -3.11962 3.11225 -1.07553 1.02054 1.02000 3.11540 -1.07172 -1.03147 1.06393 -3.12319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001733 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.841374e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4517 1.3548 1.2274 1.4739 1.4637 1.462 1.4641 1.353 1.017 1.5326 1.5328 1.0956 1.0945 1.0949 1.1059 1.0939 1.0901 1.1048 1.0909 1.0927 1.0931 1.1051 1.0931 1.5171 1.0927 1.0937 1.5298 1.0957 1.0956 1.0939 1.0933 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.9651 112.0468 110.4575 110.3585 121.1768 113.6106 115.5329 113.9412 107.3703 111.2221 108.3124 109.2477 106.4175 114.8022 107.1394 110.3598 108.2935 109.1205 106.7908 112.8508 107.6748 108.0363 109.9986 110.5317 107.5618 112.2183 110.8735 109.5837 108.1209 108.2713 107.6284 110.0251 112.5045 109.8575 108.1469 108.1511 108.0329 107.5963 108.7566 108.7966 111.4853 111.4822 108.6517 113.5519 106.9972 108.89 110.0145 110.3611 106.7522 123.3149 110.6946 125.9752 110.929 111.2805 110.9471 107.8354 107.8439 107.8555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 -179.5262 59.5773 -58.6104 -0.9837 177.6676 67.9751 -171.7361 -55.8303 -168.5427 -48.2539 67.6519 60.1979 -60.8214 -179.4858 -63.3399 175.6408 56.9765 58.9917 -61.6602 177.9492 -176.554 62.7941 -57.5964 -87.3497 151.0633 35.1627 57.1681 -64.4189 179.6805 163.0099 -18.3828 19.126 -162.2666 58.885 -60.7645 -176.6536 178.8249 59.1754 -56.7137 -65.1251 175.2255 59.3364 -67.6568 52.6069 171.2387 172.9355 -66.8008 51.831 57.4108 177.6745 -63.6937 63.8724 -174.5498 -59.5161 -176.9605 -55.3828 59.651 -55.3418 66.2359 -178.7303 178.3404 -61.6019 58.4933 58.4619 178.5196 -61.3852 -59.0794 60.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0299853927 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6707,.0384,-.0187;-1.1998,2.1936,-.4702;2.3636,-1.033,.1808;.2149,.89,.7553;2.3908,1.4261,-.3197;3.1771,.1635,.01;1.3479,1.7897,.732;1.7908,-1.4825,-1.0722;3.1363,-2.0941,.7923;-2.9236,.1492,-.6984;-3.6269,-1.1867,-.6049;-.8984,1.1305,.0395;-3.9583,-1.6123,.8175;3.1115,2.2455,-.3857;1.917,1.3634,-1.3032;3.7087,.3368,.9505;3.9548,.0091,-.7578;1.81,1.7833,1.7224;.9856,2.8034,.5692;.455,-.0769,.9373;2.5534,-1.7311,-1.8266;1.1354,-.7257,-1.5034;1.1858,-2.375,-.9055;3.5199,-1.7714,1.7615;3.995,-2.4168,.1837;2.5056,-2.9683,.9621;-2.7603,.4208,-1.7445;-3.5333,.9323,-.2388;-4.5479,-1.097,-1.1865;-3.0273,-1.9548,-1.1013;-4.5278,-2.5422,.8217;-3.0615,-1.7797,1.4148;-4.5607,-.8571,1.3266; 0.000000 2.251773 0.000000 4.178863 4.851022 0.000000 2.209016 2.280976 2.940133 0.000000 4.302523 3.674804 2.509600 2.485419 0.000000 4.849495 4.848669 1.456872 3.139732 1.523532 0.000000 3.569690 2.846001 3.050013 1.446976 1.525059 2.551826 0.000000 3.924832 4.776957 1.449192 3.383966 3.063634 2.408740 3.762718 0.000000 5.320901 6.227346 1.448074 4.176137 3.766122 2.389608 4.276114 2.379231 0.000000 1.429713 2.683821 5.488626 3.537265 5.478727 6.141724 4.794090 5.002738 6.631503 0.000000 2.381437 4.163565 6.043752 4.574078 6.566620 6.963885 5.949386 5.445820 6.965349 1.512650 0.000000 1.338826 1.216945 3.916759 1.345220 3.321923 4.188779 2.441341 3.910880 5.219483 2.368300 3.637211 0.000000 2.942299 4.873618 6.380184 4.866273 7.129885 7.397239 6.303683 6.053022 7.110920 2.543936 1.521244 4.182197 0.000000 5.279687 4.312436 3.410095 3.395495 1.093276 2.120331 2.137095 4.014150 4.496707 6.396435 7.565313 4.183694 8.143198 0.000000 4.034498 3.331312 2.853878 2.712706 1.093530 2.179976 2.155892 2.858053 4.222834 5.027081 6.142133 3.127918 6.918913 1.745494 0.000000 5.474110 5.436846 2.068337 3.542644 2.129925 1.094184 2.780548 3.328574 2.502399 6.836751 7.651866 4.762859 7.911932 2.405224 3.056684 0.000000 5.673851 5.605744 2.121031 4.129380 2.155419 1.103651 3.490792 2.646953 2.737912 6.880036 7.676899 5.044447 8.229606 2.418934 2.506817 1.756816 0.000000 4.265101 3.746277 3.257953 2.068214 2.152859 2.724948 1.092804 4.298261 4.202173 5.562111 6.617907 3.254740 6.754366 2.520190 3.056462 2.508610 3.728180 0.000000 3.878973 2.495637 4.094758 2.071145 2.159062 3.476288 1.088760 4.659462 5.353508 4.892129 6.210802 2.574582 6.633347 2.396324 2.539073 3.693816 4.287756 1.746384 0.000000 2.333607 3.142376 2.264755 1.012676 2.754287 2.885781 2.079285 2.792479 3.358489 3.760524 4.502431 2.023683 4.674253 3.768383 3.038416 3.279907 3.889630 2.431585 2.951732 0.000000 4.923609 5.597254 2.133799 4.359387 3.502135 2.711328 4.516119 1.101145 2.707427 5.899621 6.323336 4.856514 7.028986 4.266284 3.202339 3.650111 2.476763 5.049625 5.362732 3.844306 0.000000 3.265316 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6197,-.1535,-.0896;-1.0653,-2.2961,.4306;2.1814,1.1206,-.0646;.3075,-.97,-.852;2.4466,-1.3598,.376;3.1153,-.0046,.1206;1.5027,-1.8088,-.7451;1.4621,1.4461,1.1679;2.8911,2.2967,-.5651;-2.8778,-.3029,.6191;-3.625,1.0129,.5096;-.7997,-1.2316,-.1195;-4.0104,1.3794,-.9248;3.244,-2.1048,.4737;1.9041,-1.361,1.3266;3.7119,-.0827,-.7942;3.8205,.2124,.9444;2.0211,-1.7725,-1.7076;1.1798,-2.8375,-.584;.513,.0151,-.9993;2.1453,1.7362,1.9862;.8679,.5965,1.5072;.7765,2.2768,.9834;3.3759,2.0644,-1.5169;3.6657,2.6541,.1375;2.1842,3.1132,-.7333;-2.6664,-.5577,1.6605;-3.4422,-1.1229,.1661;-4.5247,.9228,1.1283;-3.0138,1.8059,.9546;-4.5711,2.3183,-.9509;-3.1252,1.5003,-1.555;-4.6378,.6014,-1.3726; 1.0781533 0.4206059 0.3383804 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 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= 406 RedAO= T EigKep= 2.17D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 9.56410843e-01 1.41701437e+00 2.36494047e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000170592 -0.011354579 0.002906403 -0.004511521 0.015249174 -0.007964181 -0.002776894 -0.000205582 0.002143684 0.000912036 -0.002622571 0.004376090 0.001302089 0.002593171 -0.003201851 0.005339955 0.005165045 0.001382329 0.004872713 0.007252428 0.002637965 -0.006268214 -0.002259518 -0.006206457 0.002102813 -0.005909136 0.006191916 -0.010072436 0.000394450 -0.006138820 -0.001229658 -0.001809481 -0.002200935 0.006190255 -0.003505413 0.004930794 -0.000985768 -0.001574119 0.003009763 0.001022775 0.001520280 0.000048594 -0.001037824 -0.000718473 -0.000434892 0.000095702 -0.000141814 0.000962739 0.000894797 -0.001169960 -0.001802910 0.000583500 -0.000860483 0.001477573 -0.001844455 0.000439791 -0.001005135 -0.000767077 -0.002345605 -0.000652181 0.002776223 -0.000353830 -0.001189123 -0.000721228 0.001413038 0.000270430 -0.000887907 -0.001188559 0.000639718 0.000470638 0.000801313 0.001400897 0.002082982 0.000127940 -0.002750799 -0.001194598 -0.001237842 -0.000059674 0.002240738 0.000873903 0.000023847 0.001579814 0.001223987 0.001537742 -0.001813949 0.000333989 -0.001035278 0.001911383 -0.000465353 -0.000374342 -0.001331443 -0.002163500 -0.000236390 0.002330673 0.000517858 0.000494107 -0.001095521 0.001979452 0.000818378 0.015249174 0.003402147 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -615.202019896005 -615.202020305287 -0.000000409282 -615.202020308457 -0.000000003170 -615.202020309666 -0.000000001209 -615.202020309812 -0.000000000146 -615.202020309839 -0.000000000028 -615.202020310 6 6.124774964280e+02 -3.187433371539e+03 1.083094960044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415218100 LenY= 1415042098 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) PT22344S 2024-09-11T09:02:14.000 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.146461 -0.478355 -0.065051 -0.255131 -0.240794 -0.339439 -0.298805 -0.426334 -0.323326 -0.076457 -0.399671 0.209699 -0.440444 0.163843 0.162534 0.157807 0.142656 0.163943 0.181852 0.324866 0.135804 0.153766 0.155546 0.150242 0.126663 0.148262 0.176843 0.175002 0.161953 0.162709 0.148051 0.144095 0.144131 -0.00000 -19.15978 -19.10026 -14.32708 -14.30790 -10.31863 -10.21898 -10.19761 -10.18764 -10.17955 -10.17829 -10.16567 -10.16335 -10.15219 -1.10648 -1.01465 -0.93086 -0.91550 -0.79200 -0.76987 -0.70677 -0.70079 -0.67808 -0.63193 -0.59638 -0.57312 -0.56705 -0.55285 -0.49662 -0.48358 -0.47600 -0.47268 -0.45009 -0.44843 -0.44020 -0.42496 -0.42241 -0.41406 -0.39465 -0.38855 -0.38305 -0.37473 -0.36319 -0.36277 -0.35015 -0.34191 -0.33914 -0.33514 -0.33222 -0.30401 -0.29151 -0.26114 -0.22193 0.00504 0.01690 0.02033 0.02279 0.03005 0.03635 0.03795 0.03949 0.04898 0.05278 0.05762 0.06142 0.06526 0.06977 0.07624 0.08217 0.08468 0.08872 0.09050 0.09530 0.09700 0.10098 0.11408 0.11885 0.12045 0.12313 0.12686 0.12887 0.13930 0.14113 0.14504 0.14968 0.15577 0.16141 0.16539 0.17662 0.17813 0.18298 0.18904 0.19170 0.19841 0.20123 0.20584 0.20694 0.21278 0.21603 0.22214 0.22431 0.22588 0.23099 0.23621 0.23990 0.24087 0.24599 0.24868 0.25495 0.25699 0.25884 0.26529 0.26836 0.27643 0.27780 0.27825 0.28416 0.28822 0.29736 0.29921 0.31113 0.31348 0.31584 0.32413 0.32736 0.33126 0.34247 0.34561 0.35338 0.36344 0.37126 0.37506 0.38686 0.39872 0.41051 0.41411 0.42353 0.42630 0.44232 0.46416 0.47470 0.47794 0.48717 0.49643 0.52069 0.52535 0.53690 0.53858 0.54523 0.55293 0.56949 0.57461 0.58580 0.58710 0.59630 0.59738 0.61993 0.62113 0.62988 0.64084 0.64395 0.65337 0.65914 0.66692 0.67211 0.68286 0.68918 0.69649 0.70214 0.70921 0.71873 0.72561 0.72826 0.73100 0.73985 0.74428 0.74891 0.75602 0.75881 0.76518 0.77138 0.77600 0.79544 0.80428 0.82036 0.83445 0.86660 0.87990 0.89547 0.91886 0.93070 0.95593 0.96806 0.98666 0.99828 1.01839 1.02274 1.03912 1.05157 1.07756 1.08710 1.10458 1.11882 1.13579 1.15406 1.16562 1.17858 1.18137 1.19725 1.19849 1.23150 1.25448 1.26614 1.28511 1.30442 1.31093 1.34755 1.36898 1.38783 1.40396 1.41183 1.45576 1.46807 1.47157 1.48447 1.48708 1.50563 1.51789 1.52324 1.53613 1.54390 1.55037 1.55874 1.56699 1.57700 1.58888 1.59686 1.60952 1.61943 1.62585 1.62679 1.63689 1.64083 1.64787 1.65907 1.66018 1.67286 1.68018 1.68643 1.68777 1.69886 1.71014 1.71906 1.72995 1.73641 1.75648 1.76921 1.77735 1.78453 1.79224 1.79501 1.80460 1.81969 1.82094 1.83076 1.85505 1.86377 1.89054 1.89557 1.90694 1.93878 1.97262 2.00118 2.01774 2.03238 2.04984 2.06704 2.07442 2.09455 2.10496 2.11047 2.11216 2.12570 2.16288 2.17751 2.18389 2.19097 2.22167 2.25471 2.26001 2.27913 2.30148 2.30810 2.32798 2.34441 2.35733 2.41062 2.43394 2.44973 2.45802 2.46152 2.47248 2.48362 2.49966 2.50482 2.51240 2.52559 2.53616 2.54410 2.54843 2.55658 2.57405 2.57812 2.60065 2.60937 2.62024 2.63653 2.64218 2.64852 2.65649 2.66651 2.67512 2.69355 2.69982 2.71338 2.72382 2.73434 2.74879 2.76026 2.77286 2.77420 2.79140 2.79855 2.82080 2.83573 2.84277 2.85821 2.87691 2.88466 2.91061 2.91642 2.93103 2.95237 2.97228 3.00754 3.03407 3.06605 3.08034 3.09236 3.09682 3.11884 3.15337 3.19861 3.23851 3.32786 3.36009 3.36471 3.37515 3.42381 3.53614 3.60962 3.61448 3.67172 3.72704 3.77247 3.78775 3.79318 3.80203 3.80981 3.81806 3.82926 3.83434 3.85049 3.85673 3.86688 3.88272 4.04666 4.08439 4.09247 4.12828 4.19010 4.24368 4.33530 4.36317 4.82916 4.86556 4.87259 4.93323 5.04091 5.09046 5.23282 5.41318 5.70030 5.87718 23.84787 23.85867 23.86170 23.91225 23.91686 23.94212 23.95404 23.97977 23.98941 35.52985 35.61210 49.92374 50.02338 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.151583 -0.469507 -0.092889 -0.232201 -0.236790 -0.333182 -0.295170 -0.432315 -0.321359 -0.085315 -0.399005 0.179338 -0.442161 0.165635 0.164440 0.158706 0.144908 0.165188 0.182637 0.320064 0.137881 0.158132 0.159676 0.151576 0.128197 0.150238 0.180675 0.178348 0.163211 0.164179 0.148955 0.144300 0.145193 -0.00000 9.52872207e-01 1.45023013e+00 5.19865757e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4220 3.6861 0.1321 4.4126 -69.0321 -90.3069 -82.9455 -5.9658 -3.0240 3.1033 11.7294 -9.5454 -2.1840 -5.9658 -3.0240 3.1033 -19.6416 27.1532 1.5309 19.0298 -1.1880 1.3298 1.1431 -0.2666 -9.6537 -3.9534 -3089.8797 -1206.9366 -375.4045 -8.1816 -54.3313 -43.5860 16.9808 -22.0124 -2.9476 -725.4748 -594.8676 -261.5089 7.0384 0.1551 4.2464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -615.2020203 4.177E-9 3.703E-6 7.9595863,-6.392292,-1.5672943,5.2927836,2.3660947,2.7617283 C01 [X(C9H20N2O2)] 1.0381097 -1.3912912 0.0217364 0.000000536 -0.000006482 0.000013217 0.000000693 -0.000004939 0.000001372 0.000001513 -0.000000363 0.000000259 -0.000015234 -0.000005067 -0.000012518 0.000002252 0.000001444 0.000004272 -0.000001524 0.000003657 -0.000003187 -0.000000889 0.000001639 -0.000003346 -0.000001247 -0.000000588 -0.000001989 0.000004014 -0.000000030 -0.000000335 -0.000002776 -0.000000982 -0.000011940 0.000004857 0.000002432 0.000001245 0.000009717 0.000012487 -0.000001258 0.000001118 -0.000002351 -0.000001420 -0.000001076 0.000000805 -0.000003356 -0.000000735 0.000002328 0.000002236 -0.000001462 0.000003317 0.000001233 0.000001013 0.000000803 0.000003174 -0.000002881 0.000000299 -0.000002047 -0.000002042 0.000000705 0.000001341 0.000001632 0.000001010 0.000002191 -0.000000359 0.000000553 0.000003258 0.000000256 -0.000001945 -0.000000634 -0.000000563 0.000000893 0.000000044 0.000000017 0.000000529 0.000001889 -0.000000711 0.000002986 0.000002855 0.000002283 0.000001001 0.000002027 -0.000000016 -0.000000861 0.000001155 -0.000000105 -0.000003274 0.000001107 0.000000973 -0.000002869 -0.000000142 0.000000406 -0.000001778 0.000000103 0.000000356 -0.000001091 -0.000000025 -0.000001075 -0.000002025 -0.000000272 0.000001062 -0.000002244 -0.000000511 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5961,.0242,.0355;-1.1489,2.1835,-.5179;2.2716,-1.0198,.1887;.2477,.9724,.85;2.4072,1.461,-.3049;3.144,.1546,.0106;1.3946,1.8786,.7674;1.6222,-1.4166,-1.0617;3.029,-2.1393,.746;-2.8317,.0813,-.7243;-3.5037,-1.274,-.6098;-.843,1.1499,.0692;-3.9235,-1.6294,.8177;3.1625,2.25,-.391;1.9038,1.4075,-1.2753;3.6982,.2897,.9452;3.893,-.0388,-.7798;1.8757,1.8959,1.7497;1.0183,2.882,.5677;.505,.0051,1.0302;2.3534,-1.6842,-1.8455;.9929,-.6123,-1.4451;.9801,-2.2824,-.8822;3.461,-1.8562,1.7094;3.8506,-2.4659,.0829;2.3653,-2.9926,.908;-2.5945,.3239,-1.763;-3.4611,.8764,-.3144;-4.3819,-1.2525,-1.2646;-2.8296,-2.0391,-1.0106;-4.4284,-2.5994,.8465;-3.0584,-1.6823,1.4842;-4.613,-.8802,1.2211; Gaussian 16 GINC-HAMILTON29 ALCAMI Optimization propamocarb CONF33 octanol EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5961,.0242,.0355;-1.1489,2.1835,-.5179;2.2716,-1.0198,.1887;.2477,.9724,.85;2.4072,1.461,-.3049;3.144,.1546,.0106;1.3946,1.8786,.7674;1.6222,-1.4166,-1.0617;3.029,-2.1393,.746;-2.8317,.0813,-.7243;-3.5037,-1.274,-.6098;-.843,1.1499,.0692;-3.9235,-1.6294,.8177;3.1625,2.25,-.391;1.9038,1.4075,-1.2753;3.6982,.2897,.9452;3.893,-.0388,-.7798;1.8757,1.8959,1.7497;1.0183,2.882,.5677;.505,.0051,1.0302;2.3534,-1.6842,-1.8455;.9929,-.6123,-1.4451;.9801,-2.2824,-.8822;3.461,-1.8562,1.7094;3.8506,-2.4659,.0829;2.3653,-2.9926,.908;-2.5945,.3239,-1.763;-3.4611,.8764,-.3144;-4.3819,-1.2525,-1.2646;-2.8296,-2.0391,-1.0106;-4.4284,-2.5994,.8465;-3.0584,-1.6823,1.4842;-4.613,-.8802,1.2211; Optimization propamocarb CONF33 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4517 1.3548 1.2274 1.4739 1.4637 1.462 1.4641 1.353 1.017 1.5326 1.5328 1.0956 1.0945 1.0949 1.1059 1.0939 1.0901 1.1048 1.0909 1.0927 1.0931 1.1051 1.0931 1.5171 1.0927 1.0937 1.5298 1.0957 1.0956 1.0939 1.0933 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.9651 112.0468 110.4575 110.3585 121.1768 113.6106 115.5329 113.9412 107.3703 111.2221 108.3124 109.2477 106.4175 114.8022 107.1394 110.3598 108.2935 109.1205 106.7908 112.8508 107.6748 108.0363 109.9986 110.5317 107.5618 112.2183 110.8735 109.5837 108.1209 108.2713 107.6284 110.0251 112.5045 109.8575 108.1469 108.1511 108.0329 107.5963 108.7566 108.7966 111.4853 111.4822 108.6517 113.5519 106.9972 108.89 110.0145 110.3611 106.7522 123.3149 110.6946 125.9752 110.929 111.2805 110.9471 107.8354 107.8439 107.8555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 -179.5262 59.5773 -58.6104 -0.9837 177.6676 67.9751 -171.7361 -55.8303 -168.5427 -48.2539 67.6519 60.1979 -60.8214 -179.4858 -63.3399 175.6408 56.9765 58.9917 -61.6602 177.9492 -176.554 62.7941 -57.5964 -87.3497 151.0633 35.1627 57.1681 -64.4189 179.6805 163.0099 -18.3828 19.126 -162.2666 58.885 -60.7645 -176.6536 178.8249 59.1754 -56.7137 -65.1251 175.2255 59.3364 -67.6568 52.6069 171.2387 172.9355 -66.8008 51.831 57.4108 177.6745 -63.6937 63.8724 -174.5498 -59.5161 -176.9605 -55.3828 59.651 -55.3418 66.2359 -178.7303 178.3404 -61.6019 58.4933 58.4619 178.5196 -61.3852 -59.0794 60.9783 -178.9264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00155 0.00216 0.00293 0.00348 0.00396 0.00517 0.00540 0.00604 0.00629 0.00921 0.01587 0.01790 0.02788 0.03474 0.03784 0.03816 0.04095 0.04435 0.04497 0.04518 0.04637 0.04702 0.04742 0.05424 0.06128 0.06178 0.06193 0.06227 0.06274 0.07185 0.07196 0.08059 0.08375 0.08778 0.09499 0.10533 0.10665 0.11841 0.12085 0.12457 0.12621 0.12884 0.13209 0.14068 0.14253 0.15659 0.16182 0.16498 0.16702 0.17034 0.19238 0.20033 0.20405 0.21000 0.21509 0.22619 0.23194 0.23675 0.23884 0.26282 0.27455 0.28797 0.29745 0.29843 0.30091 0.30263 0.30966 0.32253 0.32514 0.32572 0.32646 0.32741 0.32882 0.33053 0.33130 0.33216 0.33332 0.33401 0.33544 0.33567 0.33637 0.33985 0.34113 0.34541 0.35123 0.35241 0.35551 0.36007 0.43455 0.44907 0.48219 0.51423 0.76785 Angle between quadratic step and forces= 73.82 degrees. 1 2 0.00081909 0.00000036 0.00000018 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 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 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 2.74328 2.56025 2.31941 2.78526 2.76606 2.76274 2.76671 2.55687 1.92180 2.89627 2.89663 2.07043 2.06831 2.06915 2.08984 2.06721 2.06005 2.08771 2.06148 2.06494 2.06568 2.08841 2.06569 2.86694 2.06493 2.06680 2.89096 2.07054 2.07043 2.06711 2.06612 2.06971 2.04143 1.95559 1.92785 1.92612 2.11493 1.98288 2.01643 1.98865 1.87397 1.94119 1.89041 1.90673 1.85734 2.00368 1.86993 1.92614 1.89008 1.90451 1.86385 1.96962 1.87928 1.88559 1.91984 1.92914 1.87731 1.95858 1.93511 1.91260 1.88706 1.88969 1.87847 1.92030 1.96357 1.91738 1.88752 1.88759 1.88553 1.87791 1.89816 1.89886 1.94579 1.94573 1.89633 1.98185 1.86745 1.90049 1.92011 1.92617 1.86318 2.15225 1.93199 2.19868 1.93608 1.94221 1.93639 1.88208 1.88223 1.88243 -3.13332 1.03982 -1.02294 -0.01717 3.10089 1.18639 -2.99736 -0.97442 -2.94163 -0.84219 1.18075 1.05065 -1.06153 -3.13262 -1.10549 3.06551 0.99443 1.02960 -1.07617 3.10580 -3.08145 1.09596 -1.00525 -1.52454 2.63655 0.61370 0.99777 -1.12432 3.13602 2.84506 -0.32084 0.33381 -2.83209 1.02774 -1.06054 -3.08319 3.12108 1.03281 -0.98984 -1.13665 3.05826 1.03562 -1.18083 0.91816 2.98868 3.01829 -1.16589 0.90462 1.00201 3.10100 -1.11167 1.11478 -3.04647 -1.03875 -3.08854 -0.96661 1.04111 -0.96590 1.15604 -3.11943 3.11263 -1.07516 1.02090 1.02035 3.11575 -1.07137 -1.03113 1.06427 -3.12286 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00005 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 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 -0.00002 -0.00000 0.00003 -0.00001 0.00006 -0.00002 0.00001 0.00002 0.00004 -0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00004 0.00000 -0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00120 -0.00122 -0.00123 0.00028 0.00028 0.00001 -0.00003 -0.00005 0.00001 -0.00002 -0.00004 0.00016 0.00015 0.00016 0.00016 0.00016 0.00017 0.00009 0.00009 0.00008 0.00011 0.00010 0.00010 -0.00018 -0.00016 -0.00016 -0.00003 -0.00000 -0.00000 0.00010 0.00011 -0.00003 -0.00003 0.00000 0.00003 0.00004 0.00005 0.00008 0.00009 0.00004 0.00007 0.00008 0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00003 -0.00000 -0.00003 -0.00001 -0.00018 -0.00019 -0.00020 -0.00015 -0.00015 -0.00016 -0.00013 -0.00013 -0.00014 -0.00029 -0.00028 -0.00028 -0.00028 -0.00028 -0.00028 -0.00026 -0.00026 -0.00025 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00005 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 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 -0.00002 -0.00000 0.00003 -0.00001 0.00006 -0.00002 0.00001 0.00002 0.00004 -0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00004 0.00000 -0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00120 -0.00122 -0.00123 0.00028 0.00028 0.00001 -0.00003 -0.00005 0.00001 -0.00002 -0.00004 0.00016 0.00015 0.00016 0.00016 0.00016 0.00017 0.00009 0.00009 0.00008 0.00011 0.00010 0.00010 -0.00018 -0.00016 -0.00016 -0.00003 -0.00000 -0.00000 0.00010 0.00011 -0.00003 -0.00003 0.00000 0.00003 0.00004 0.00005 0.00008 0.00009 0.00004 0.00007 0.00008 0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00003 -0.00000 -0.00003 -0.00001 -0.00018 -0.00019 -0.00020 -0.00015 -0.00015 -0.00016 -0.00013 -0.00013 -0.00014 -0.00029 -0.00028 -0.00028 -0.00028 -0.00028 -0.00028 -0.00026 -0.00026 -0.00025 2.74330 2.56027 2.31940 2.78527 2.76607 2.76275 2.76671 2.55682 1.92181 2.89627 2.89662 2.07043 2.06830 2.06915 2.08983 2.06720 2.06005 2.08770 2.06148 2.06494 2.06568 2.08840 2.06569 2.86692 2.06492 2.06680 2.89096 2.07054 2.07043 2.06711 2.06612 2.06971 2.04139 1.95561 1.92783 1.92612 2.11496 1.98287 2.01649 1.98863 1.87397 1.94121 1.89045 1.90671 1.85732 2.00370 1.86992 1.92614 1.89005 1.90454 1.86384 1.96958 1.87928 1.88560 1.91984 1.92917 1.87731 1.95857 1.93512 1.91260 1.88707 1.88969 1.87846 1.92031 1.96357 1.91739 1.88752 1.88758 1.88553 1.87791 1.89819 1.89882 1.94579 1.94573 1.89634 1.98189 1.86744 1.90049 1.92010 1.92615 1.86317 2.15226 1.93196 2.19870 1.93607 1.94223 1.93640 1.88208 1.88222 1.88243 -3.13452 1.03860 -1.02418 -0.01689 3.10117 1.18640 -2.99739 -0.97447 -2.94161 -0.84221 1.18071 1.05081 -1.06138 -3.13246 -1.10533 3.06567 0.99459 1.02969 -1.07609 3.10588 -3.08134 1.09607 -1.00514 -1.52472 2.63639 0.61354 0.99774 -1.12433 3.13601 2.84516 -0.32073 0.33378 -2.83211 1.02774 -1.06051 -3.08314 3.12113 1.03288 -0.98975 -1.13661 3.05833 1.03570 -1.18082 0.91815 2.98868 3.01828 -1.16594 0.90460 1.00201 3.10097 -1.11168 1.11460 -3.04666 -1.03895 -3.08869 -0.96676 1.04095 -0.96603 1.15590 -3.11958 3.11234 -1.07544 1.02062 1.02007 3.11547 -1.07165 -1.03139 1.06401 -3.12311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.002806 0.000819 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.721078e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 876.6893883808 33 33 33 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 -0.0306749502 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.273467 0.000000 4.009036 4.739202 0.000000 2.227523 2.299621 2.915829 0.000000 4.266958 3.635026 2.533092 2.497215 0.000000 4.742019 4.777539 1.473896 3.124427 1.532639 0.000000 3.594267 2.866057 3.082977 1.464081 1.532830 2.570062 0.000000 3.692924 4.575553 1.463735 3.354234 3.077252 2.436083 3.775662 0.000000 5.155292 6.143147 1.461978 4.174750 3.801676 2.411641 4.337597 2.401843 0.000000 1.451684 2.700635 5.299956 3.571421 5.433757 6.021220 4.828783 4.711186 6.437455 0.000000 2.395960 4.184208 5.835697 4.609744 6.520104 6.827735 5.985707 5.147754 6.727741 1.517117 0.000000 1.354824 1.227380 3.797674 1.353036 3.286403 4.109775 2.454637 3.734047 5.125312 2.393031 3.662749 0.000000 2.960268 4.901087 6.256678 4.916236 7.133672 7.333807 6.371141 5.859403 6.971538 2.548886 1.529830 4.216036 0.000000 5.270733 4.313818 3.438248 3.415936 1.095626 2.133546 2.145996 4.033130 4.536065 6.383175 7.543506 4.179223 8.168410 0.000000 3.985084 3.239556 2.858397 2.729212 1.094500 2.182052 2.157221 2.846128 4.234506 4.948426 6.072368 3.068951 6.896434 1.753904 0.000000 5.378420 5.405662 2.079052 3.518636 2.145083 1.094945 2.804019 3.353920 2.527310 6.743156 7.531910 4.704182 7.860612 2.432117 3.065957 0.000000 5.549715 5.516170 2.128275 4.119073 2.163876 1.105894 3.508832 2.671033 2.736128 6.726033 7.501048 4.956134 8.135126 2.433739 2.508859 1.766779 0.000000 4.300544 3.791104 3.330899 2.076709 2.166366 2.768621 1.093918 4.352098 4.315095 5.618964 6.674776 3.282006 6.850332 2.522707 3.064280 2.559001 3.769718 0.000000 3.909613 2.522487 4.115687 2.078521 2.170269 3.502569 1.090131 4.636588 5.411847 4.933081 6.253540 2.590913 6.696033 2.432407 2.520913 3.747613 4.314050 1.762013 0.000000 2.324725 3.142794 2.208932 1.016975 2.742377 2.833127 2.090565 2.765053 3.324111 3.770648 4.516089 2.012744 4.725307 3.757899 3.039494 3.206954 3.841437 2.443659 2.958705 0.000000 4.696316 5.383995 2.141492 4.330873 3.502611 2.729724 4.521011 1.104766 2.716483 5.590984 6.000007 4.681301 6.818710 4.271733 3.175793 3.673265 2.492721 5.096118 5.334435 3.813111 0.000000 3.049639 3.641892 2.114339 2.886810 2.756608 2.708272 3.355730 1.090888 3.358311 3.953228 4.621084 2.961195 5.506872 3.743135 2.222183 3.721018 3.030266 4.156561 4.032646 2.597368 1.777700 0.000000 3.577653 4.960772 2.099707 3.759009 4.047545 3.379167 4.495177 1.092718 2.620996 4.487981 4.603826 4.001165 5.230827 5.054335 3.823950 4.164507 3.678215 5.018665 5.364201 3.019234 1.780869 1.762403 0.000000 5.649107 6.521581 2.103986 4.366320 4.021381 2.651373 4.371041 3.354568 1.093112 7.019661 7.363732 5.500120 7.441635 4.621820 4.688793 2.290175 3.112116 4.073468 5.451714 3.558640 3.727396 4.194013 3.612918 0.000000 5.989113 6.853639 2.143723 5.038898 4.201642 2.715035 5.037307 2.716005 1.105141 7.196752 7.482359 5.924824 7.853423 4.789256 4.542867 2.891342 2.576174 5.069839 6.070990 4.265690 2.563498 3.733255 3.033983 1.780093 0.000000 5.055252 6.416768 2.101901 4.495414 4.615996 3.364061 4.968978 2.629731 1.093117 6.254839 6.300988 5.306352 6.435521 5.459631 4.933612 3.542794 3.729255 4.984560 6.036702 3.530188 3.048547 3.617526 2.372391 1.770389 1.778813 0.000000 2.078833 2.664233 5.412351 3.914884 5.332561 6.008767 4.973229 4.615439 6.632217 1.092716 2.170262 2.665919 3.498909 6.223778 4.652568 6.850813 6.571636 5.898533 5.002807 4.184582 5.340485 3.721134 4.510698 7.313012 7.261540 6.537116 0.000000 2.080077 2.663856 6.059028 3.888454 5.897366 6.652385 5.074706 5.626386 7.234608 1.093702 2.170972 2.660175 2.788311 6.764982 5.476040 7.292857 7.425424 5.812134 4.986507 4.277480 6.535166 4.830341 5.479424 7.712218 8.049165 7.100030 1.776130 0.000000 3.328794 4.776566 6.814287 5.554662 7.373999 7.761811 6.877538 6.009791 7.729820 2.115186 1.095681 4.480445 2.165245 8.363521 6.825318 8.517568 8.377488 7.625950 7.043636 5.543395 6.774034 5.415755 5.473375 8.409548 8.429836 7.298855 2.434807 2.506514 0.000000 2.621693 4.571421 5.338447 4.690455 6.338219 6.445138 6.029399 4.495434 6.117090 2.139701 1.095626 3.909289 2.169596 7.394983 5.861223 7.201417 7.017716 6.726291 6.443178 4.411713 5.261772 4.103155 3.819619 6.855932 6.782557 5.619382 2.491088 3.063234 1.758675 0.000000 3.944963 5.957551 6.914950 5.884141 8.033544 8.100917 7.346158 6.453654 7.472216 3.493320 2.175423 5.245647 1.093869 9.092284 7.788004 8.625377 8.857024 7.795157 7.732368 5.581694 7.353645 6.212053 5.686865 7.971173 8.315170 6.805344 4.326509 3.790035 2.504607 2.513684 0.000000 2.673820 4.753842 5.525027 4.287190 6.553987 6.634508 5.746616 5.334868 6.149027 2.835440 2.179426 3.864220 1.093346 7.594719 6.464147 7.059093 7.493296 6.100762 6.188089 3.968813 6.354100 5.112620 4.719115 6.525667 7.093116 5.609476 3.845145 3.153428 3.080980 2.530578 1.767646 0.000000 3.365263 4.940629 6.962914 5.214955 7.555997 7.918817 6.626306 6.661595 7.759567 2.807545 2.176686 4.434101 1.095243 8.535535 7.343941 8.397603 8.778584 7.077314 6.803803 5.197477 7.653797 6.213375 6.137830 8.147438 8.685744 7.297771 3.798614 2.601955 2.524063 3.082886 1.769275 1.768982 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6197,-.1535,-.0896;-1.0653,-2.2961,.4306;2.1814,1.1206,-.0646;.3075,-.97,-.852;2.4466,-1.3598,.376;3.1153,-.0046,.1206;1.5027,-1.8088,-.7451;1.4621,1.4461,1.1679;2.8911,2.2967,-.5651;-2.8778,-.3029,.6191;-3.625,1.0129,.5096;-.7997,-1.2316,-.1195;-4.0104,1.3794,-.9248;3.244,-2.1048,.4737;1.9041,-1.361,1.3266;3.7119,-.0827,-.7942;3.8205,.2124,.9444;2.0211,-1.7725,-1.7076;1.1798,-2.8375,-.584;.513,.0151,-.9993;2.1453,1.7362,1.9862;.8679,.5965,1.5072;.7765,2.2768,.9834;3.3759,2.0644,-1.5169;3.6657,2.6541,.1375;2.1842,3.1132,-.7333;-2.6664,-.5577,1.6605;-3.4422,-1.1229,.1661;-4.5247,.9228,1.1283;-3.0138,1.8059,.9546;-4.5711,2.3183,-.9509;-3.1252,1.5003,-1.555;-4.6378,.6014,-1.3726; 1.0781533 0.4206059 0.3383804 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= 406 RedAO= T EigKep= 2.17D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.202020309870 -615.202020310 1 6.124774968194e+02 -3.187433374364e+03 1.083094962478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415218100 LenY= 1415042098 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10234 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 850000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 9.22D+01 2.49D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 9.51D+00 6.06D-01. 99 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 8.17D-02 2.95D-02. 99 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.90D-04 1.43D-03. 99 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.01D-07 3.92D-05. 69 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 4.04D-10 1.59D-06. 12 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 4.38D-13 8.12D-08. 3 vectors produced by pass 7 Test12= 1.84D-14 1.00D-09 XBig12= 4.75D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 579 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.238 -1.694 178.116 -7.339 -3.060 161.506 185.332 0.646 182.676 -8.368 -6.186 172.172 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23056.400S 2024-09-11T09:50:36.000 -19.15978 -19.10026 -14.32708 -14.30790 -10.31863 -10.21898 -10.19761 -10.18764 -10.17955 -10.17829 -10.16567 -10.16335 -10.15218 -1.10648 -1.01465 -0.93086 -0.91550 -0.79200 -0.76987 -0.70677 -0.70079 -0.67808 -0.63193 -0.59638 -0.57312 -0.56705 -0.55285 -0.49662 -0.48358 -0.47600 -0.47268 -0.45009 -0.44843 -0.44020 -0.42496 -0.42241 -0.41406 -0.39465 -0.38855 -0.38305 -0.37473 -0.36319 -0.36277 -0.35015 -0.34191 -0.33914 -0.33514 -0.33222 -0.30401 -0.29151 -0.26114 -0.22193 0.00504 0.01690 0.02033 0.02279 0.03005 0.03635 0.03795 0.03949 0.04898 0.05278 0.05762 0.06142 0.06526 0.06977 0.07624 0.08217 0.08468 0.08872 0.09050 0.09530 0.09700 0.10098 0.11408 0.11885 0.12045 0.12313 0.12686 0.12887 0.13930 0.14113 0.14504 0.14968 0.15577 0.16141 0.16539 0.17662 0.17813 0.18298 0.18904 0.19170 0.19841 0.20123 0.20584 0.20694 0.21278 0.21603 0.22214 0.22431 0.22588 0.23099 0.23621 0.23990 0.24087 0.24599 0.24868 0.25495 0.25699 0.25884 0.26529 0.26836 0.27643 0.27780 0.27825 0.28416 0.28822 0.29736 0.29921 0.31113 0.31348 0.31584 0.32413 0.32736 0.33126 0.34247 0.34561 0.35338 0.36344 0.37126 0.37506 0.38686 0.39872 0.41051 0.41411 0.42353 0.42630 0.44232 0.46416 0.47470 0.47794 0.48717 0.49643 0.52069 0.52535 0.53690 0.53858 0.54523 0.55293 0.56949 0.57461 0.58580 0.58710 0.59630 0.59738 0.61993 0.62113 0.62988 0.64084 0.64395 0.65337 0.65914 0.66692 0.67211 0.68286 0.68918 0.69649 0.70214 0.70921 0.71873 0.72561 0.72826 0.73100 0.73985 0.74428 0.74891 0.75602 0.75881 0.76518 0.77138 0.77600 0.79544 0.80428 0.82036 0.83445 0.86660 0.87990 0.89547 0.91886 0.93070 0.95593 0.96806 0.98666 0.99828 1.01839 1.02274 1.03912 1.05157 1.07756 1.08710 1.10458 1.11882 1.13579 1.15406 1.16562 1.17858 1.18137 1.19725 1.19849 1.23150 1.25448 1.26614 1.28511 1.30442 1.31093 1.34755 1.36898 1.38783 1.40396 1.41183 1.45576 1.46807 1.47157 1.48447 1.48708 1.50563 1.51789 1.52324 1.53613 1.54390 1.55037 1.55874 1.56699 1.57700 1.58888 1.59686 1.60952 1.61943 1.62585 1.62679 1.63689 1.64083 1.64787 1.65907 1.66018 1.67286 1.68018 1.68643 1.68777 1.69886 1.71014 1.71906 1.72995 1.73641 1.75648 1.76921 1.77735 1.78453 1.79224 1.79501 1.80460 1.81969 1.82094 1.83076 1.85505 1.86377 1.89054 1.89557 1.90694 1.93878 1.97262 2.00118 2.01774 2.03238 2.04984 2.06704 2.07442 2.09455 2.10496 2.11047 2.11216 2.12570 2.16288 2.17751 2.18389 2.19097 2.22167 2.25471 2.26001 2.27913 2.30148 2.30810 2.32798 2.34441 2.35733 2.41062 2.43394 2.44973 2.45802 2.46152 2.47248 2.48362 2.49966 2.50482 2.51240 2.52559 2.53616 2.54410 2.54843 2.55658 2.57405 2.57812 2.60065 2.60937 2.62024 2.63653 2.64218 2.64852 2.65649 2.66651 2.67512 2.69355 2.69982 2.71338 2.72382 2.73434 2.74879 2.76026 2.77286 2.77420 2.79140 2.79855 2.82080 2.83573 2.84277 2.85821 2.87691 2.88466 2.91061 2.91642 2.93103 2.95237 2.97228 3.00754 3.03407 3.06605 3.08034 3.09236 3.09682 3.11884 3.15337 3.19861 3.23851 3.32786 3.36009 3.36471 3.37515 3.42381 3.53614 3.60962 3.61448 3.67172 3.72704 3.77247 3.78775 3.79318 3.80203 3.80981 3.81806 3.82926 3.83434 3.85049 3.85673 3.86688 3.88272 4.04666 4.08439 4.09247 4.12828 4.19010 4.24368 4.33530 4.36317 4.82916 4.86557 4.87259 4.93323 5.04091 5.09046 5.23282 5.41318 5.70030 5.87718 23.84787 23.85867 23.86170 23.91225 23.91686 23.94212 23.95404 23.97977 23.98941 35.52985 35.61210 49.92374 50.02338 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.151583 -0.469507 -0.092889 -0.232201 -0.236790 -0.333182 -0.295170 -0.432315 -0.321359 -0.085315 -0.399005 0.179339 -0.442161 0.165635 0.164440 0.158706 0.144908 0.165188 0.182637 0.320064 0.137881 0.158132 0.159675 0.151576 0.128197 0.150238 0.180675 0.178348 0.163211 0.164179 0.148955 0.144300 0.145193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.151583 -0.469507 -0.092889 0.087863 0.093285 -0.029569 0.052655 0.023373 0.108652 0.273707 -0.071615 0.179339 -0.003713 0.00000 9.52871772e-01 1.45022960e+00 5.19865808e-02 1.90237714e+02 -1.69398802e+00 1.78115853e+02 -7.33885170e+00 -3.06036937e+00 1.61506076e+02 -11.0946 -0.0011 -0.0005 0.0008 3.0125 8.9543 20.7025 35.2043 47.0068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5889 34.9966 46.7156 71.1173 81.4623 106.6755 132.3728 159.2743 172.5679 225.7217 247.1165 266.9851 289.8825 298.0442 313.3022 365.7604 404.9532 413.5948 441.6661 464.1181 513.0971 541.8821 645.9705 744.6906 773.7499 783.2773 790.7860 870.4649 884.9788 898.8907 924.0386 933.8059 949.8869 998.4752 1027.2888 1054.9511 1069.1177 1081.0488 1109.8168 1121.0082 1123.2921 1144.8135 1167.4320 1184.9044 1196.7368 1256.0197 1270.9146 1274.5843 1277.4134 1293.8125 1304.7165 1330.2124 1375.9098 1379.5788 1396.4934 1407.4016 1411.8361 1420.1684 1444.9976 1465.2943 1468.4069 1472.2909 1480.1854 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1704.81 1721.84 1807.13 1828.56 1833.84 1837.91 1861.51 1877.20 1913.88 1979.63 1984.91 2009.24 2024.94 2031.32 2043.31 2079.03 2108.23 2112.71 2118.30 2129.66 2132.52 2135.47 2143.95 2147.89 2150.90 2154.51 2162.46 2165.71 2228.86 2432.11 4184.36 4202.85 4214.66 4344.25 4349.59 4361.09 4374.26 4374.56 4381.21 4393.60 4397.76 4411.76 4419.20 4432.84 4447.58 4450.21 4453.40 4475.03 4478.74 5023.98 0.294551 0.310092 0.311036 0.250006 -614.907469 -614.891929 -614.890984 -614.952015 194.586 56.170 128.449 0.000 0.000 0.000 0.889 2.981 41.602 0.889 2.981 32.016 192.808 50.209 54.831 1 0.593 1.986 6.577 2 0.594 1.982 5.524 3 0.595 1.979 4.952 4 0.598 1.968 4.122 5 0.600 1.962 3.855 6 0.606 1.944 3.329 7 0.612 1.921 2.911 8 0.621 1.892 2.558 9 0.626 1.876 2.407 10 0.650 1.802 1.913 11 0.661 1.768 1.751 12 0.672 1.734 1.616 13 0.686 1.693 1.475 14 0.691 1.677 1.428 15 0.701 1.648 1.345 16 0.739 1.543 1.098 17 0.770 1.459 0.945 18 0.777 1.441 0.914 19 0.801 1.379 0.821 20 0.822 1.330 0.754 21 0.868 1.221 0.626 22 0.897 1.157 0.561 0.308676e+21 20.489502 47.178823 0.137340e+07 6.137796 14.132798 0.100000e+01 0.000000 0.000000 0.101442e+09 8.006219 18.435000 0.221558e+07 6.345487 14.611025 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4220 3.6861 0.1321 4.4126 -69.0321 -90.3070 -82.9455 -5.9658 -3.0240 3.1033 11.7294 -9.5454 -2.1840 -5.9658 -3.0240 3.1033 -19.6417 27.1531 1.5309 19.0297 -1.1880 1.3298 1.1431 -0.2666 -9.6537 -3.9534 -3089.8800 -1206.9367 -375.4045 -8.1816 -54.3314 -43.5860 16.9809 -22.0124 -2.9476 -725.4749 -594.8677 -261.5089 7.0385 0.1551 4.2464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -615.2020203 2.081E-9 3.721E-6 0.2945511 0.3100918 -614.8919285 -614.8909843 -614.9520148 7.9595867,-6.3922911,-1.5672957,5.292784,2.3660968,2.761728 C01 [X(C9H20N2O2)] 1.0381092 -1.3912907 0.0217364 -1.7551691 -0.6992496 -0.414497 -0.9142973 -1.3182264 -0.1308148 -0.4341843 -0.0670184 -0.5715124 -1.0006146 0.1741825 -0.2486224 0.2807763 -1.557065 0.4803099 -0.3668348 0.4899386 -0.8415706 -0.9565807 0.1022751 0.0996896 0.1244614 -0.8881972 -0.0134898 0.1274156 -0.0563092 -0.7957923 -1.5977271 0.0632987 -0.2743682 0.0250734 -0.6737019 0.0170336 -0.7437707 0.1097363 -1.024879 0.0330934 -0.0118544 0.0137096 -0.0745574 0.0137664 -0.0367603 0.0810554 0.026068 0.0662788 0.5302396 0.1604089 -0.1800702 0.1870438 0.5812215 0.0023456 -0.1941745 0.0504518 0.3545088 0.6725826 0.1770065 -0.030682 0.4474178 0.341283 0.1326451 0.0420485 0.0499852 0.3981279 0.4007854 0.0042843 -0.0206721 -0.0152402 0.164337 0.1807 -0.058899 0.2100173 0.5917195 0.4937404 -0.278785 -0.0912806 -0.282026 0.4685222 -0.075292 -0.05183 -0.11782 0.3800357 1.119642 0.2260061 0.2565097 0.0603347 0.4261404 0.0641843 0.3810515 0.1605684 0.5207553 0.1214561 -0.0473187 -0.0259061 -0.0798891 0.0820126 -0.0199281 -0.0352769 -0.0116425 0.1714603 2.530093 0.2296545 0.9183537 0.3888147 2.3836515 -0.4649884 1.1300587 -0.6003048 1.1935038 0.1104098 -0.0355893 0.0204075 -0.0434741 0.0722774 0.023669 0.0183093 0.0404327 0.0091834 -0.1128479 -0.1231841 0.0267857 -0.1078809 -0.104151 0.0193701 0.047865 -0.0033056 0.1004964 -0.0087635 0.0481675 -0.1056891 0.0303522 0.064368 -0.037386 -0.078534 -0.0157596 -0.1374577 -0.0118181 -0.0403001 -0.094178 -0.018404 0.0160863 -0.0198448 -0.1479064 -0.0202506 -0.1441277 -0.1846012 -0.0294779 0.153137 0.113964 -0.0678874 -0.094747 0.2537239 0.0099707 -0.1255788 -0.0606541 -0.0502708 -0.0887882 -0.0420564 0.091864 0.0196048 -0.0926952 -0.0370938 -0.1518129 0.0109511 0.106304 0.0191297 0.0230197 -0.0914125 -0.0115613 0.0400561 0.0314222 0.0917832 0.3903016 -0.1886582 -0.1442432 -0.2890552 0.380284 0.0222844 -0.028719 -0.0174333 0.4169338 -0.138998 0.0912039 0.2373416 0.0175429 0.0358432 -0.0934386 0.0502783 -0.1038334 -0.1892077 -0.0008356 0.1076884 -0.0630048 0.1441415 -0.052893 0.0741206 -0.0708823 0.0346501 0.0119117 -0.0034379 -0.1315344 0.0105849 -0.1546775 -0.0821115 -0.0105832 0.0348091 0.0475217 0.0323646 0.026703 0.0315182 -0.1000179 -0.0190064 0.0377165 -0.0862916 -0.1115313 -0.0327567 -0.1377235 -0.1915461 0.1990675 0.0763143 0.0929285 -0.0441356 0.0417603 0.2255814 -0.1024643 -0.0913512 -0.045687 -0.1397308 0.0302571 -0.0684831 -0.1258016 0.0637472 0.0131178 0.0319288 0.0867282 -0.0535842 -0.0778675 0.0790786 -0.0188806 0.0484244 0.0696342 -0.0284686 0.0322207 -0.1508949 -0.0977488 0.0319073 -0.0095038 0.1115644 -0.0595199 -0.0573766 0.0135169 -0.1229037 0.0102545 -0.1025105 -0.0258253 -0.136364 -0.0161184 0.0559266 0.036188 -0.1077109 0.0285872 -0.0600581 -0.0292501 0.1234153 0.1078719 0.080992 -0.0872928 -0.0619151 0.0980313 -0.0398428 -0.0062526 0.021662 -0.1312916 0.0297705 -0.1406185 -0.151895 0.036399 0.0216804 0.0123683 0.0477382 -0.0817385 0.0208488 -0.1407787 0.0123018 0.0966227 0.0127377 -0.097455 0.017084 -0.0584388 -0.0275469 0.1137004 0.0897248 0.1439359 -0.056057 -0.0823164 0.0702739 -0.0342129 0.002874 189.3548199|2.6995807|178.2311881|8.5531732|-2.9000012|162.2736342 0.000000572 -0.000006505 0.000013249 0.000000710 -0.000005054 0.000001424 0.000001564 -0.000000413 0.000000228 -0.000015341 -0.000005086 -0.000012539 0.000002265 0.000001467 0.000004259 -0.000001571 0.000003587 -0.000003156 -0.000000845 0.000001672 -0.000003357 -0.000001220 -0.000000578 -0.000001919 0.000003956 0.000000041 -0.000000359 -0.000002874 -0.000001016 -0.000011987 0.000004845 0.000002420 0.000001271 0.000009774 0.000012677 -0.000001298 0.000001125 -0.000002347 -0.000001433 -0.000001083 0.000000804 -0.000003355 -0.000000737 0.000002327 0.000002237 -0.000001457 0.000003324 0.000001228 0.000001024 0.000000817 0.000003170 -0.000002882 0.000000298 -0.000002042 -0.000002044 0.000000704 0.000001342 0.000001648 0.000000984 0.000002197 -0.000000365 0.000000548 0.000003245 0.000000251 -0.000001944 -0.000000645 -0.000000562 0.000000898 0.000000035 0.000000022 0.000000523 0.000001888 -0.000000706 0.000002975 0.000002862 0.000002292 0.000000999 0.000002028 -0.000000002 -0.000000858 0.000001160 -0.000000095 -0.000003271 0.000001114 0.000000985 -0.000002864 -0.000000138 0.000000404 -0.000001773 0.000000102 0.000000361 -0.000001079 -0.000000024 -0.000001082 -0.000002027 -0.000000275 0.000001066 -0.000002249 -0.000000512 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5961,.0242,.0355;-1.1489,2.1835,-.5179;2.2716,-1.0198,.1887;.2477,.9724,.85;2.4072,1.461,-.3049;3.144,.1546,.0106;1.3946,1.8786,.7674;1.6222,-1.4166,-1.0617;3.029,-2.1393,.746;-2.8317,.0813,-.7243;-3.5037,-1.274,-.6098;-.843,1.1499,.0692;-3.9235,-1.6294,.8177;3.1625,2.25,-.391;1.9038,1.4075,-1.2753;3.6982,.2897,.9452;3.893,-.0388,-.7798;1.8757,1.8959,1.7497;1.0183,2.882,.5677;.505,.0051,1.0302;2.3534,-1.6842,-1.8455;.9929,-.6123,-1.4451;.9801,-2.2824,-.8822;3.461,-1.8562,1.7094;3.8506,-2.4659,.0829;2.3653,-2.9926,.908;-2.5945,.3239,-1.763;-3.4611,.8764,-.3144;-4.3819,-1.2525,-1.2646;-2.8296,-2.0391,-1.0106;-4.4284,-2.5994,.8465;-3.0584,-1.6823,1.4842;-4.613,-.8802,1.2211; Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5961,.0242,.0355;-1.1489,2.1835,-.5179;2.2716,-1.0198,.1887;.2477,.9724,.85;2.4072,1.461,-.3049;3.144,.1546,.0106;1.3946,1.8786,.7674;1.6222,-1.4166,-1.0617;3.029,-2.1393,.746;-2.8317,.0813,-.7243;-3.5037,-1.274,-.6098;-.843,1.1499,.0692;-3.9235,-1.6294,.8177;3.1625,2.25,-.391;1.9038,1.4075,-1.2753;3.6982,.2897,.9452;3.893,-.0388,-.7798;1.8757,1.8959,1.7497;1.0183,2.882,.5677;.505,.0051,1.0302;2.3534,-1.6842,-1.8455;.9929,-.6123,-1.4451;.9801,-2.2824,-.8822;3.461,-1.8562,1.7094;3.8506,-2.4659,.0829;2.3653,-2.9926,.908;-2.5945,.3239,-1.763;-3.4611,.8764,-.3144;-4.3819,-1.2525,-1.2646;-2.8296,-2.0391,-1.0106;-4.4284,-2.5994,.8465;-3.0584,-1.6823,1.4842;-4.613,-.8802,1.2211; oldchk=opt-b3lyp-pople.chk #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 propamocarb CONF33 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 419 A 406 A 406 628 419 52 52 876.6893883808 33 33 33 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 -0.0306749502 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.273467 0.000000 4.009036 4.739202 0.000000 2.227523 2.299621 2.915829 0.000000 4.266958 3.635026 2.533092 2.497215 0.000000 4.742019 4.777539 1.473896 3.124427 1.532639 0.000000 3.594267 2.866057 3.082977 1.464081 1.532830 2.570062 0.000000 3.692924 4.575553 1.463735 3.354234 3.077252 2.436083 3.775662 0.000000 5.155292 6.143147 1.461978 4.174750 3.801676 2.411641 4.337597 2.401843 0.000000 1.451684 2.700635 5.299956 3.571421 5.433757 6.021220 4.828783 4.711186 6.437455 0.000000 2.395960 4.184208 5.835697 4.609744 6.520104 6.827735 5.985707 5.147754 6.727741 1.517117 0.000000 1.354824 1.227380 3.797674 1.353036 3.286403 4.109775 2.454637 3.734047 5.125312 2.393031 3.662749 0.000000 2.960268 4.901087 6.256678 4.916236 7.133672 7.333807 6.371141 5.859403 6.971538 2.548886 1.529830 4.216036 0.000000 5.270733 4.313818 3.438248 3.415936 1.095626 2.133546 2.145996 4.033130 4.536065 6.383175 7.543506 4.179223 8.168410 0.000000 3.985084 3.239556 2.858397 2.729212 1.094500 2.182052 2.157221 2.846128 4.234506 4.948426 6.072368 3.068951 6.896434 1.753904 0.000000 5.378420 5.405662 2.079052 3.518636 2.145083 1.094945 2.804019 3.353920 2.527310 6.743156 7.531910 4.704182 7.860612 2.432117 3.065957 0.000000 5.549715 5.516170 2.128275 4.119073 2.163876 1.105894 3.508832 2.671033 2.736128 6.726033 7.501048 4.956134 8.135126 2.433739 2.508859 1.766779 0.000000 4.300544 3.791104 3.330899 2.076709 2.166366 2.768621 1.093918 4.352098 4.315095 5.618964 6.674776 3.282006 6.850332 2.522707 3.064280 2.559001 3.769718 0.000000 3.909613 2.522487 4.115687 2.078521 2.170269 3.502569 1.090131 4.636588 5.411847 4.933081 6.253540 2.590913 6.696033 2.432407 2.520913 3.747613 4.314050 1.762013 0.000000 2.324725 3.142794 2.208932 1.016975 2.742377 2.833127 2.090565 2.765053 3.324111 3.770648 4.516089 2.012744 4.725307 3.757899 3.039494 3.206954 3.841437 2.443659 2.958705 0.000000 4.696316 5.383995 2.141492 4.330873 3.502611 2.729724 4.521011 1.104766 2.716483 5.590984 6.000007 4.681301 6.818710 4.271733 3.175793 3.673265 2.492721 5.096118 5.334435 3.813111 0.000000 3.049639 3.641892 2.114339 2.886810 2.756608 2.708272 3.355730 1.090888 3.358311 3.953228 4.621084 2.961195 5.506872 3.743135 2.222183 3.721018 3.030266 4.156561 4.032646 2.597368 1.777700 0.000000 3.577653 4.960772 2.099707 3.759009 4.047545 3.379167 4.495177 1.092718 2.620996 4.487981 4.603826 4.001165 5.230827 5.054335 3.823950 4.164507 3.678215 5.018665 5.364201 3.019234 1.780869 1.762403 0.000000 5.649107 6.521581 2.103986 4.366320 4.021381 2.651373 4.371041 3.354568 1.093112 7.019661 7.363732 5.500120 7.441635 4.621820 4.688793 2.290175 3.112116 4.073468 5.451714 3.558640 3.727396 4.194013 3.612918 0.000000 5.989113 6.853639 2.143723 5.038898 4.201642 2.715035 5.037307 2.716005 1.105141 7.196752 7.482359 5.924824 7.853423 4.789256 4.542867 2.891342 2.576174 5.069839 6.070990 4.265690 2.563498 3.733255 3.033983 1.780093 0.000000 5.055252 6.416768 2.101901 4.495414 4.615996 3.364061 4.968978 2.629731 1.093117 6.254839 6.300988 5.306352 6.435521 5.459631 4.933612 3.542794 3.729255 4.984560 6.036702 3.530188 3.048547 3.617526 2.372391 1.770389 1.778813 0.000000 2.078833 2.664233 5.412351 3.914884 5.332561 6.008767 4.973229 4.615439 6.632217 1.092716 2.170262 2.665919 3.498909 6.223778 4.652568 6.850813 6.571636 5.898533 5.002807 4.184582 5.340485 3.721134 4.510698 7.313012 7.261540 6.537116 0.000000 2.080077 2.663856 6.059028 3.888454 5.897366 6.652385 5.074706 5.626386 7.234608 1.093702 2.170972 2.660175 2.788311 6.764982 5.476040 7.292857 7.425424 5.812134 4.986507 4.277480 6.535166 4.830341 5.479424 7.712218 8.049165 7.100030 1.776130 0.000000 3.328794 4.776566 6.814287 5.554662 7.373999 7.761811 6.877538 6.009791 7.729820 2.115186 1.095681 4.480445 2.165245 8.363521 6.825318 8.517568 8.377488 7.625950 7.043636 5.543395 6.774034 5.415755 5.473375 8.409548 8.429836 7.298855 2.434807 2.506514 0.000000 2.621693 4.571421 5.338447 4.690455 6.338219 6.445138 6.029399 4.495434 6.117090 2.139701 1.095626 3.909289 2.169596 7.394983 5.861223 7.201417 7.017716 6.726291 6.443178 4.411713 5.261772 4.103155 3.819619 6.855932 6.782557 5.619382 2.491088 3.063234 1.758675 0.000000 3.944963 5.957551 6.914950 5.884141 8.033544 8.100917 7.346158 6.453654 7.472216 3.493320 2.175423 5.245647 1.093869 9.092284 7.788004 8.625377 8.857024 7.795157 7.732368 5.581694 7.353645 6.212053 5.686865 7.971173 8.315170 6.805344 4.326509 3.790035 2.504607 2.513684 0.000000 2.673820 4.753842 5.525027 4.287190 6.553987 6.634508 5.746616 5.334868 6.149027 2.835440 2.179426 3.864220 1.093346 7.594719 6.464147 7.059093 7.493296 6.100762 6.188089 3.968813 6.354100 5.112620 4.719115 6.525667 7.093116 5.609476 3.845145 3.153428 3.080980 2.530578 1.767646 0.000000 3.365263 4.940629 6.962914 5.214955 7.555997 7.918817 6.626306 6.661595 7.759567 2.807545 2.176686 4.434101 1.095243 8.535535 7.343941 8.397603 8.778584 7.077314 6.803803 5.197477 7.653797 6.213375 6.137830 8.147438 8.685744 7.297771 3.798614 2.601955 2.524063 3.082886 1.769275 1.768982 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6197,-.1535,-.0896;-1.0653,-2.2961,.4306;2.1814,1.1206,-.0646;.3075,-.97,-.852;2.4466,-1.3598,.376;3.1153,-.0046,.1206;1.5027,-1.8088,-.7451;1.4621,1.4461,1.1679;2.8911,2.2967,-.5651;-2.8778,-.3029,.6191;-3.625,1.0129,.5096;-.7997,-1.2316,-.1195;-4.0104,1.3794,-.9248;3.244,-2.1048,.4737;1.9041,-1.361,1.3266;3.7119,-.0827,-.7942;3.8205,.2124,.9444;2.0211,-1.7725,-1.7076;1.1798,-2.8375,-.584;.513,.0151,-.9993;2.1453,1.7362,1.9862;.8679,.5965,1.5072;.7765,2.2768,.9834;3.3759,2.0644,-1.5169;3.6657,2.6541,.1375;2.1842,3.1132,-.7333;-2.6664,-.5577,1.6605;-3.4422,-1.1229,.1661;-4.5247,.9228,1.1283;-3.0138,1.8059,.9546;-4.5711,2.3183,-.9509;-3.1252,1.5003,-1.555;-4.6378,.6014,-1.3726; 1.0781533 0.4206059 0.3383804 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= 406 RedAO= T EigKep= 2.17D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.202020309852 -615.202020310 1 6.124774958127e+02 -3.187433371040e+03 1.083094960160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415218100 LenY= 1415042098 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. PT273S 2024-09-11T09:51:12.000 -19.15978 -19.10026 -14.32708 -14.30790 -10.31863 -10.21898 -10.19761 -10.18764 -10.17955 -10.17829 -10.16567 -10.16335 -10.15219 -1.10648 -1.01465 -0.93086 -0.91550 -0.79200 -0.76987 -0.70677 -0.70079 -0.67808 -0.63193 -0.59638 -0.57312 -0.56705 -0.55285 -0.49662 -0.48358 -0.47600 -0.47268 -0.45009 -0.44843 -0.44020 -0.42496 -0.42241 -0.41406 -0.39465 -0.38855 -0.38305 -0.37473 -0.36319 -0.36277 -0.35015 -0.34191 -0.33914 -0.33514 -0.33222 -0.30401 -0.29151 -0.26114 -0.22193 0.00504 0.01690 0.02033 0.02279 0.03005 0.03635 0.03795 0.03949 0.04898 0.05278 0.05762 0.06142 0.06526 0.06977 0.07624 0.08217 0.08468 0.08872 0.09050 0.09530 0.09700 0.10098 0.11408 0.11885 0.12045 0.12313 0.12686 0.12887 0.13930 0.14113 0.14504 0.14968 0.15577 0.16141 0.16539 0.17662 0.17813 0.18298 0.18904 0.19170 0.19841 0.20123 0.20584 0.20694 0.21278 0.21603 0.22214 0.22431 0.22588 0.23099 0.23621 0.23990 0.24087 0.24599 0.24868 0.25495 0.25699 0.25884 0.26529 0.26836 0.27643 0.27780 0.27825 0.28416 0.28822 0.29736 0.29921 0.31113 0.31348 0.31584 0.32413 0.32736 0.33126 0.34247 0.34561 0.35338 0.36344 0.37126 0.37506 0.38686 0.39872 0.41051 0.41411 0.42353 0.42630 0.44232 0.46416 0.47470 0.47794 0.48717 0.49643 0.52069 0.52535 0.53690 0.53858 0.54523 0.55293 0.56949 0.57461 0.58580 0.58710 0.59630 0.59738 0.61993 0.62113 0.62988 0.64084 0.64395 0.65337 0.65914 0.66692 0.67211 0.68286 0.68918 0.69649 0.70214 0.70921 0.71873 0.72561 0.72826 0.73100 0.73985 0.74428 0.74891 0.75602 0.75881 0.76518 0.77138 0.77600 0.79544 0.80428 0.82036 0.83445 0.86660 0.87990 0.89547 0.91886 0.93070 0.95593 0.96806 0.98666 0.99828 1.01839 1.02274 1.03912 1.05157 1.07756 1.08710 1.10458 1.11882 1.13579 1.15406 1.16562 1.17858 1.18137 1.19725 1.19849 1.23150 1.25448 1.26614 1.28511 1.30442 1.31093 1.34755 1.36898 1.38783 1.40396 1.41183 1.45576 1.46807 1.47157 1.48447 1.48708 1.50563 1.51789 1.52324 1.53613 1.54390 1.55037 1.55874 1.56699 1.57700 1.58888 1.59686 1.60952 1.61943 1.62585 1.62679 1.63689 1.64083 1.64787 1.65907 1.66018 1.67286 1.68018 1.68643 1.68777 1.69886 1.71014 1.71906 1.72995 1.73641 1.75648 1.76921 1.77735 1.78453 1.79224 1.79501 1.80460 1.81969 1.82094 1.83076 1.85505 1.86377 1.89054 1.89557 1.90694 1.93878 1.97262 2.00118 2.01774 2.03238 2.04984 2.06704 2.07442 2.09455 2.10496 2.11047 2.11216 2.12570 2.16288 2.17751 2.18389 2.19097 2.22167 2.25471 2.26001 2.27913 2.30148 2.30810 2.32798 2.34441 2.35733 2.41062 2.43394 2.44973 2.45802 2.46152 2.47248 2.48362 2.49966 2.50482 2.51240 2.52559 2.53616 2.54410 2.54843 2.55658 2.57405 2.57812 2.60065 2.60937 2.62024 2.63653 2.64218 2.64852 2.65649 2.66651 2.67512 2.69355 2.69982 2.71338 2.72382 2.73434 2.74879 2.76026 2.77286 2.77420 2.79140 2.79855 2.82080 2.83573 2.84277 2.85821 2.87691 2.88466 2.91061 2.91642 2.93103 2.95237 2.97228 3.00754 3.03407 3.06605 3.08034 3.09236 3.09682 3.11884 3.15337 3.19861 3.23851 3.32786 3.36009 3.36471 3.37515 3.42381 3.53614 3.60962 3.61448 3.67172 3.72704 3.77247 3.78775 3.79318 3.80203 3.80981 3.81806 3.82926 3.83434 3.85049 3.85673 3.86688 3.88272 4.04666 4.08439 4.09247 4.12828 4.19010 4.24368 4.33530 4.36317 4.82916 4.86556 4.87259 4.93323 5.04091 5.09046 5.23282 5.41318 5.70030 5.87718 23.84787 23.85867 23.86170 23.91225 23.91686 23.94212 23.95404 23.97977 23.98941 35.52985 35.61210 49.92375 50.02338 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.151582 -0.469507 -0.092890 -0.232201 -0.236790 -0.333182 -0.295170 -0.432315 -0.321359 -0.085315 -0.399005 0.179338 -0.442161 0.165635 0.164440 0.158706 0.144908 0.165188 0.182637 0.320064 0.137881 0.158132 0.159676 0.151576 0.128197 0.150238 0.180675 0.178348 0.163211 0.164179 0.148955 0.144300 0.145193 -0.00000 2.4220 3.6861 0.1321 4.4126 -69.0321 -90.3069 -82.9455 -5.9658 -3.0240 3.1033 11.7294 -9.5454 -2.1840 -5.9658 -3.0240 3.1033 -19.6415 27.1532 1.5309 19.0298 -1.1879 1.3298 1.1431 -0.2666 -9.6537 -3.9534 -3089.8796 -1206.9365 -375.4045 -8.1815 -54.3313 -43.5860 16.9808 -22.0123 -2.9476 -725.4748 -594.8676 -261.5088 7.0384 0.1551 4.2464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON29 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction propamocarb CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.2020203 RMSD=3.173e-09 Dipole=1.0381101,-1.3912918,0.0217365 Quadrupole=7.9595869,-6.3922927,-1.5672942,5.292784,2.3660926,2.7617293 PG=C01 [X(C9H20N2O2)] 0 -1.5961137837 0.0242240095 0.0355495092 0 -1.1489020147 2.1834810013 -0.5178614178 0 2.2715517007 -1.0198434424 0.1887106779 0 0.2477010974 0.9723518222 0.8499559548 0 2.4072281287 1.4609750087 -0.3049350465 0 3.1440460968 0.1546305618 0.0105747861 0 1.3946281018 1.8785910868 0.7673546873 0 1.6222287663 -1.4166289876 -1.0616737879 0 3.0289964643 -2.1392601612 0.745992824 0 -2.8317068945 0.0813479078 -0.7243400094 0 -3.5036687019 -1.2740070943 -0.609781838 0 -0.8429613055 1.1499142591 0.0691662567 0 -3.9235057058 -1.6294493739 0.8177255605 0 3.1625386849 2.2499547285 -0.3910400512 0 1.9037726763 1.4074711319 -1.2752959468 0 3.6981642249 0.2896921939 0.9452488581 0 3.8930250274 -0.0387957621 -0.779753405 0 1.8756705359 1.8958982901 1.7496764761 0 1.0182563065 2.882016413 0.5676858281 0 0.5049915297 0.0051133929 1.0302029641 0 2.3533682981 -1.6841974687 -1.8454787506 0 0.9928667828 -0.6123097815 -1.4450923442 0 0.9800997517 -2.2823708925 -0.8822456992 0 3.4610383677 -1.8561849304 1.709372871 0 3.8506035408 -2.4658569999 0.0829441981 0 2.3653371998 -2.9926198305 0.9079783449 0 -2.5944980376 0.3239369723 -1.7630464289 0 -3.461081787 0.8763584186 -0.3144262909 0 -4.3818912591 -1.2524686343 -1.26459378 0 -2.8296051677 -2.0391199582 -1.0105786452 0 -4.4283598208 -2.5994211557 0.8464763157 0 -3.0584259514 -1.682304396 1.4842452437 0 -4.612977562 -0.8801549298 1.2211407099 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5961,.0242,.0355;-1.1489,2.1835,-.5179;2.2716,-1.0198,.1887;.2477,.9724,.85;2.4072,1.461,-.3049;3.144,.1546,.0106;1.3946,1.8786,.7674;1.6222,-1.4166,-1.0617;3.029,-2.1393,.746;-2.8317,.0813,-.7243;-3.5037,-1.274,-.6098;-.843,1.1499,.0692;-3.9235,-1.6294,.8177;3.1625,2.25,-.391;1.9038,1.4075,-1.2753;3.6982,.2897,.9452;3.893,-.0388,-.7798;1.8757,1.8959,1.7497;1.0183,2.882,.5677;.505,.0051,1.0302;2.3534,-1.6842,-1.8455;.9929,-.6123,-1.4451;.9801,-2.2824,-.8822;3.461,-1.8562,1.7094;3.8506,-2.4659,.0829;2.3653,-2.9926,.908;-2.5945,.3239,-1.763;-3.4611,.8764,-.3144;-4.3819,-1.2525,-1.2646;-2.8296,-2.0391,-1.0106;-4.4284,-2.5994,.8465;-3.0584,-1.6823,1.4842;-4.613,-.8802,1.2211; oldchk=opt-b3lyp-pople.chk #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 propamocarb CONF33 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 419 A 406 A 406 628 419 52 52 876.6893883808 33 33 33 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 -0.0306749502 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.273467 0.000000 4.009036 4.739202 0.000000 2.227523 2.299621 2.915829 0.000000 4.266958 3.635026 2.533092 2.497215 0.000000 4.742019 4.777539 1.473896 3.124427 1.532639 0.000000 3.594267 2.866057 3.082977 1.464081 1.532830 2.570062 0.000000 3.692924 4.575553 1.463735 3.354234 3.077252 2.436083 3.775662 0.000000 5.155292 6.143147 1.461978 4.174750 3.801676 2.411641 4.337597 2.401843 0.000000 1.451684 2.700635 5.299956 3.571421 5.433757 6.021220 4.828783 4.711186 6.437455 0.000000 2.395960 4.184208 5.835697 4.609744 6.520104 6.827735 5.985707 5.147754 6.727741 1.517117 0.000000 1.354824 1.227380 3.797674 1.353036 3.286403 4.109775 2.454637 3.734047 5.125312 2.393031 3.662749 0.000000 2.960268 4.901087 6.256678 4.916236 7.133672 7.333807 6.371141 5.859403 6.971538 2.548886 1.529830 4.216036 0.000000 5.270733 4.313818 3.438248 3.415936 1.095626 2.133546 2.145996 4.033130 4.536065 6.383175 7.543506 4.179223 8.168410 0.000000 3.985084 3.239556 2.858397 2.729212 1.094500 2.182052 2.157221 2.846128 4.234506 4.948426 6.072368 3.068951 6.896434 1.753904 0.000000 5.378420 5.405662 2.079052 3.518636 2.145083 1.094945 2.804019 3.353920 2.527310 6.743156 7.531910 4.704182 7.860612 2.432117 3.065957 0.000000 5.549715 5.516170 2.128275 4.119073 2.163876 1.105894 3.508832 2.671033 2.736128 6.726033 7.501048 4.956134 8.135126 2.433739 2.508859 1.766779 0.000000 4.300544 3.791104 3.330899 2.076709 2.166366 2.768621 1.093918 4.352098 4.315095 5.618964 6.674776 3.282006 6.850332 2.522707 3.064280 2.559001 3.769718 0.000000 3.909613 2.522487 4.115687 2.078521 2.170269 3.502569 1.090131 4.636588 5.411847 4.933081 6.253540 2.590913 6.696033 2.432407 2.520913 3.747613 4.314050 1.762013 0.000000 2.324725 3.142794 2.208932 1.016975 2.742377 2.833127 2.090565 2.765053 3.324111 3.770648 4.516089 2.012744 4.725307 3.757899 3.039494 3.206954 3.841437 2.443659 2.958705 0.000000 4.696316 5.383995 2.141492 4.330873 3.502611 2.729724 4.521011 1.104766 2.716483 5.590984 6.000007 4.681301 6.818710 4.271733 3.175793 3.673265 2.492721 5.096118 5.334435 3.813111 0.000000 3.049639 3.641892 2.114339 2.886810 2.756608 2.708272 3.355730 1.090888 3.358311 3.953228 4.621084 2.961195 5.506872 3.743135 2.222183 3.721018 3.030266 4.156561 4.032646 2.597368 1.777700 0.000000 3.577653 4.960772 2.099707 3.759009 4.047545 3.379167 4.495177 1.092718 2.620996 4.487981 4.603826 4.001165 5.230827 5.054335 3.823950 4.164507 3.678215 5.018665 5.364201 3.019234 1.780869 1.762403 0.000000 5.649107 6.521581 2.103986 4.366320 4.021381 2.651373 4.371041 3.354568 1.093112 7.019661 7.363732 5.500120 7.441635 4.621820 4.688793 2.290175 3.112116 4.073468 5.451714 3.558640 3.727396 4.194013 3.612918 0.000000 5.989113 6.853639 2.143723 5.038898 4.201642 2.715035 5.037307 2.716005 1.105141 7.196752 7.482359 5.924824 7.853423 4.789256 4.542867 2.891342 2.576174 5.069839 6.070990 4.265690 2.563498 3.733255 3.033983 1.780093 0.000000 5.055252 6.416768 2.101901 4.495414 4.615996 3.364061 4.968978 2.629731 1.093117 6.254839 6.300988 5.306352 6.435521 5.459631 4.933612 3.542794 3.729255 4.984560 6.036702 3.530188 3.048547 3.617526 2.372391 1.770389 1.778813 0.000000 2.078833 2.664233 5.412351 3.914884 5.332561 6.008767 4.973229 4.615439 6.632217 1.092716 2.170262 2.665919 3.498909 6.223778 4.652568 6.850813 6.571636 5.898533 5.002807 4.184582 5.340485 3.721134 4.510698 7.313012 7.261540 6.537116 0.000000 2.080077 2.663856 6.059028 3.888454 5.897366 6.652385 5.074706 5.626386 7.234608 1.093702 2.170972 2.660175 2.788311 6.764982 5.476040 7.292857 7.425424 5.812134 4.986507 4.277480 6.535166 4.830341 5.479424 7.712218 8.049165 7.100030 1.776130 0.000000 3.328794 4.776566 6.814287 5.554662 7.373999 7.761811 6.877538 6.009791 7.729820 2.115186 1.095681 4.480445 2.165245 8.363521 6.825318 8.517568 8.377488 7.625950 7.043636 5.543395 6.774034 5.415755 5.473375 8.409548 8.429836 7.298855 2.434807 2.506514 0.000000 2.621693 4.571421 5.338447 4.690455 6.338219 6.445138 6.029399 4.495434 6.117090 2.139701 1.095626 3.909289 2.169596 7.394983 5.861223 7.201417 7.017716 6.726291 6.443178 4.411713 5.261772 4.103155 3.819619 6.855932 6.782557 5.619382 2.491088 3.063234 1.758675 0.000000 3.944963 5.957551 6.914950 5.884141 8.033544 8.100917 7.346158 6.453654 7.472216 3.493320 2.175423 5.245647 1.093869 9.092284 7.788004 8.625377 8.857024 7.795157 7.732368 5.581694 7.353645 6.212053 5.686865 7.971173 8.315170 6.805344 4.326509 3.790035 2.504607 2.513684 0.000000 2.673820 4.753842 5.525027 4.287190 6.553987 6.634508 5.746616 5.334868 6.149027 2.835440 2.179426 3.864220 1.093346 7.594719 6.464147 7.059093 7.493296 6.100762 6.188089 3.968813 6.354100 5.112620 4.719115 6.525667 7.093116 5.609476 3.845145 3.153428 3.080980 2.530578 1.767646 0.000000 3.365263 4.940629 6.962914 5.214955 7.555997 7.918817 6.626306 6.661595 7.759567 2.807545 2.176686 4.434101 1.095243 8.535535 7.343941 8.397603 8.778584 7.077314 6.803803 5.197477 7.653797 6.213375 6.137830 8.147438 8.685744 7.297771 3.798614 2.601955 2.524063 3.082886 1.769275 1.768982 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6197,-.1535,-.0896;-1.0653,-2.2961,.4306;2.1814,1.1206,-.0646;.3075,-.97,-.852;2.4466,-1.3598,.376;3.1153,-.0046,.1206;1.5027,-1.8088,-.7451;1.4621,1.4461,1.1679;2.8911,2.2967,-.5651;-2.8778,-.3029,.6191;-3.625,1.0129,.5096;-.7997,-1.2316,-.1195;-4.0104,1.3794,-.9248;3.244,-2.1048,.4737;1.9041,-1.361,1.3266;3.7119,-.0827,-.7942;3.8205,.2124,.9444;2.0211,-1.7725,-1.7076;1.1798,-2.8375,-.584;.513,.0151,-.9993;2.1453,1.7362,1.9862;.8679,.5965,1.5072;.7765,2.2768,.9834;3.3759,2.0644,-1.5169;3.6657,2.6541,.1375;2.1842,3.1132,-.7333;-2.6664,-.5577,1.6605;-3.4422,-1.1229,.1661;-4.5247,.9228,1.1283;-3.0138,1.8059,.9546;-4.5711,2.3183,-.9509;-3.1252,1.5003,-1.555;-4.6378,.6014,-1.3726; 1.0781533 0.4206059 0.3383804 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= 406 RedAO= T EigKep= 2.17D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.202020309853 -615.202020310 1 6.124774958127e+02 -3.187433371040e+03 1.083094960160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415218100 LenY= 1415042098 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 5.4473 227.60 0.0133 0.000 52 53 0.67499 52 54 -0.12322 52 55 -0.14807 -615.001834193 2 Singlet-A 5.8683 211.28 0.0108 0.000 52 54 0.56515 52 55 -0.37294 52 57 0.13113 3 Singlet-A 5.8861 210.64 0.0020 0.000 52 53 0.16245 52 54 0.32400 52 55 0.47346 52 56 0.32389 52 58 0.16172 4 Singlet-A 5.9560 208.17 0.0707 0.000 52 54 -0.11393 52 55 -0.30503 52 56 0.59646 5 Singlet-A 6.1768 200.72 0.0898 0.000 52 57 0.61259 52 58 -0.10598 52 59 0.31413 6 Singlet-A 6.3968 193.82 0.0190 0.000 52 54 -0.17642 52 57 0.17491 52 58 0.59362 52 59 -0.18092 52 60 0.10855 52 61 0.10002 7 Singlet-A 6.4516 192.18 0.0310 0.000 51 53 -0.18137 52 57 -0.22116 52 58 0.17133 52 59 0.53321 52 60 0.19176 52 61 0.13817 52 63 -0.13580 8 Singlet-A 6.4702 191.62 0.0083 0.000 51 53 0.55427 51 56 -0.12325 52 58 0.15506 52 59 0.19775 52 60 -0.25146 9 Singlet-A 6.5267 189.96 0.0045 0.000 51 53 0.32523 52 56 0.10639 52 58 -0.13279 52 60 0.55286 52 61 0.14266 52 62 -0.10776 10 Singlet-A 6.6874 185.40 0.0247 0.000 52 60 -0.16011 52 61 0.60469 52 62 0.25398 PT8695.100S 2024-09-11T10:09:29.000 -19.15978 -19.10026 -14.32708 -14.30790 -10.31863 -10.21898 -10.19761 -10.18764 -10.17955 -10.17829 -10.16567 -10.16335 -10.15219 -1.10648 -1.01465 -0.93086 -0.91550 -0.79200 -0.76987 -0.70677 -0.70079 -0.67808 -0.63193 -0.59638 -0.57312 -0.56705 -0.55285 -0.49662 -0.48358 -0.47600 -0.47268 -0.45009 -0.44843 -0.44020 -0.42496 -0.42241 -0.41406 -0.39465 -0.38855 -0.38305 -0.37473 -0.36319 -0.36277 -0.35015 -0.34191 -0.33914 -0.33514 -0.33222 -0.30401 -0.29151 -0.26114 -0.22193 0.00504 0.01690 0.02033 0.02279 0.03005 0.03635 0.03795 0.03949 0.04898 0.05278 0.05762 0.06142 0.06526 0.06977 0.07624 0.08217 0.08468 0.08872 0.09050 0.09530 0.09700 0.10098 0.11408 0.11885 0.12045 0.12313 0.12686 0.12887 0.13930 0.14113 0.14504 0.14968 0.15577 0.16141 0.16539 0.17662 0.17813 0.18298 0.18904 0.19170 0.19841 0.20123 0.20584 0.20694 0.21278 0.21603 0.22214 0.22431 0.22588 0.23099 0.23621 0.23990 0.24087 0.24599 0.24868 0.25495 0.25699 0.25884 0.26529 0.26836 0.27643 0.27780 0.27825 0.28416 0.28822 0.29736 0.29921 0.31113 0.31348 0.31584 0.32413 0.32736 0.33126 0.34247 0.34561 0.35338 0.36344 0.37126 0.37506 0.38686 0.39872 0.41051 0.41411 0.42353 0.42630 0.44232 0.46416 0.47470 0.47794 0.48717 0.49643 0.52069 0.52535 0.53690 0.53858 0.54523 0.55293 0.56949 0.57461 0.58580 0.58710 0.59630 0.59738 0.61993 0.62113 0.62988 0.64084 0.64395 0.65337 0.65914 0.66692 0.67211 0.68286 0.68918 0.69649 0.70214 0.70921 0.71873 0.72561 0.72826 0.73100 0.73985 0.74428 0.74891 0.75602 0.75881 0.76518 0.77138 0.77600 0.79544 0.80428 0.82036 0.83445 0.86660 0.87990 0.89547 0.91886 0.93070 0.95593 0.96806 0.98666 0.99828 1.01839 1.02274 1.03912 1.05157 1.07756 1.08710 1.10458 1.11882 1.13579 1.15406 1.16562 1.17858 1.18137 1.19725 1.19849 1.23150 1.25448 1.26614 1.28511 1.30442 1.31093 1.34755 1.36898 1.38783 1.40396 1.41183 1.45576 1.46807 1.47157 1.48447 1.48708 1.50563 1.51789 1.52324 1.53613 1.54390 1.55037 1.55874 1.56699 1.57700 1.58888 1.59686 1.60952 1.61943 1.62585 1.62679 1.63689 1.64083 1.64787 1.65907 1.66018 1.67286 1.68018 1.68643 1.68777 1.69886 1.71014 1.71906 1.72995 1.73641 1.75648 1.76921 1.77735 1.78453 1.79224 1.79501 1.80460 1.81969 1.82094 1.83076 1.85505 1.86377 1.89054 1.89557 1.90694 1.93878 1.97262 2.00118 2.01774 2.03238 2.04984 2.06704 2.07442 2.09455 2.10496 2.11047 2.11216 2.12570 2.16288 2.17751 2.18389 2.19097 2.22167 2.25471 2.26001 2.27913 2.30148 2.30810 2.32798 2.34441 2.35733 2.41062 2.43394 2.44973 2.45802 2.46152 2.47248 2.48362 2.49966 2.50482 2.51240 2.52559 2.53616 2.54410 2.54843 2.55658 2.57405 2.57812 2.60065 2.60937 2.62024 2.63653 2.64218 2.64852 2.65649 2.66651 2.67512 2.69355 2.69982 2.71338 2.72382 2.73434 2.74879 2.76026 2.77286 2.77420 2.79140 2.79855 2.82080 2.83573 2.84277 2.85821 2.87691 2.88466 2.91061 2.91642 2.93103 2.95237 2.97228 3.00754 3.03407 3.06605 3.08034 3.09236 3.09682 3.11884 3.15337 3.19861 3.23851 3.32786 3.36009 3.36471 3.37515 3.42381 3.53614 3.60962 3.61448 3.67172 3.72704 3.77247 3.78775 3.79318 3.80203 3.80981 3.81806 3.82926 3.83434 3.85049 3.85673 3.86688 3.88272 4.04666 4.08439 4.09247 4.12828 4.19010 4.24368 4.33530 4.36317 4.82916 4.86556 4.87259 4.93323 5.04091 5.09046 5.23282 5.41318 5.70030 5.87718 23.84787 23.85867 23.86170 23.91225 23.91686 23.94212 23.95404 23.97977 23.98941 35.52985 35.61210 49.92375 50.02338 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.151582 -0.469507 -0.092890 -0.232201 -0.236790 -0.333182 -0.295170 -0.432315 -0.321359 -0.085315 -0.399005 0.179338 -0.442161 0.165635 0.164440 0.158706 0.144908 0.165188 0.182637 0.320064 0.137881 0.158132 0.159676 0.151576 0.128197 0.150238 0.180675 0.178348 0.163211 0.164179 0.148955 0.144300 0.145193 -0.00000 2.4220 3.6861 0.1321 4.4126 -69.0321 -90.3069 -82.9455 -5.9658 -3.0240 3.1033 11.7294 -9.5454 -2.1840 -5.9658 -3.0240 3.1033 -19.6415 27.1532 1.5309 19.0298 -1.1879 1.3298 1.1431 -0.2666 -9.6537 -3.9534 -3089.8796 -1206.9365 -375.4045 -8.1815 -54.3313 -43.5860 16.9808 -22.0123 -2.9476 -725.4748 -594.8676 -261.5088 7.0384 0.1551 4.2464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON29 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum propamocarb CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.2020203 RMSD=3.173e-09 PG=C01 [X(C9H20N2O2)] 0 -1.5961137837 0.0242240095 0.0355495092 0 -1.1489020147 2.1834810013 -0.5178614178 0 2.2715517007 -1.0198434424 0.1887106779 0 0.2477010974 0.9723518222 0.8499559548 0 2.4072281287 1.4609750087 -0.3049350465 0 3.1440460968 0.1546305618 0.0105747861 0 1.3946281018 1.8785910868 0.7673546873 0 1.6222287663 -1.4166289876 -1.0616737879 0 3.0289964643 -2.1392601612 0.745992824 0 -2.8317068945 0.0813479078 -0.7243400094 0 -3.5036687019 -1.2740070943 -0.609781838 0 -0.8429613055 1.1499142591 0.0691662567 0 -3.9235057058 -1.6294493739 0.8177255605 0 3.1625386849 2.2499547285 -0.3910400512 0 1.9037726763 1.4074711319 -1.2752959468 0 3.6981642249 0.2896921939 0.9452488581 0 3.8930250274 -0.0387957621 -0.779753405 0 1.8756705359 1.8958982901 1.7496764761 0 1.0182563065 2.882016413 0.5676858281 0 0.5049915297 0.0051133929 1.0302029641 0 2.3533682981 -1.6841974687 -1.8454787506 0 0.9928667828 -0.6123097815 -1.4450923442 0 0.9800997517 -2.2823708925 -0.8822456992 0 3.4610383677 -1.8561849304 1.709372871 0 3.8506035408 -2.4658569999 0.0829441981 0 2.3653371998 -2.9926198305 0.9079783449 0 -2.5944980376 0.3239369723 -1.7630464289 0 -3.461081787 0.8763584186 -0.3144262909 0 -4.3818912591 -1.2524686343 -1.26459378 0 -2.8296051677 -2.0391199582 -1.0105786452 0 -4.4283598208 -2.5994211557 0.8464763157 0 -3.0584259514 -1.682304396 1.4842452437 0 -4.612977562 -0.8801549298 1.2211407099 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5961,.0242,.0355;-1.1489,2.1835,-.5179;2.2716,-1.0198,.1887;.2477,.9724,.85;2.4072,1.461,-.3049;3.144,.1546,.0106;1.3946,1.8786,.7674;1.6222,-1.4166,-1.0617;3.029,-2.1393,.746;-2.8317,.0813,-.7243;-3.5037,-1.274,-.6098;-.843,1.1499,.0692;-3.9235,-1.6294,.8177;3.1625,2.25,-.391;1.9038,1.4075,-1.2753;3.6982,.2897,.9452;3.893,-.0388,-.7798;1.8757,1.8959,1.7497;1.0183,2.882,.5677;.505,.0051,1.0302;2.3534,-1.6842,-1.8455;.9929,-.6123,-1.4451;.9801,-2.2824,-.8822;3.461,-1.8562,1.7094;3.8506,-2.4659,.0829;2.3653,-2.9926,.908;-2.5945,.3239,-1.763;-3.4611,.8764,-.3144;-4.3819,-1.2525,-1.2646;-2.8296,-2.0391,-1.0106;-4.4284,-2.5994,.8465;-3.0584,-1.6823,1.4842;-4.613,-.8802,1.2211; oldchk=opt-b3lyp-pople.chk #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 propamocarb CONF33 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 765 A 687 A 687 974 765 52 52 876.6893883808 33 33 33 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 -0.0306749502 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.273467 0.000000 4.009036 4.739202 0.000000 2.227523 2.299621 2.915829 0.000000 4.266958 3.635026 2.533092 2.497215 0.000000 4.742019 4.777539 1.473896 3.124427 1.532639 0.000000 3.594267 2.866057 3.082977 1.464081 1.532830 2.570062 0.000000 3.692924 4.575553 1.463735 3.354234 3.077252 2.436083 3.775662 0.000000 5.155292 6.143147 1.461978 4.174750 3.801676 2.411641 4.337597 2.401843 0.000000 1.451684 2.700635 5.299956 3.571421 5.433757 6.021220 4.828783 4.711186 6.437455 0.000000 2.395960 4.184208 5.835697 4.609744 6.520104 6.827735 5.985707 5.147754 6.727741 1.517117 0.000000 1.354824 1.227380 3.797674 1.353036 3.286403 4.109775 2.454637 3.734047 5.125312 2.393031 3.662749 0.000000 2.960268 4.901087 6.256678 4.916236 7.133672 7.333807 6.371141 5.859403 6.971538 2.548886 1.529830 4.216036 0.000000 5.270733 4.313818 3.438248 3.415936 1.095626 2.133546 2.145996 4.033130 4.536065 6.383175 7.543506 4.179223 8.168410 0.000000 3.985084 3.239556 2.858397 2.729212 1.094500 2.182052 2.157221 2.846128 4.234506 4.948426 6.072368 3.068951 6.896434 1.753904 0.000000 5.378420 5.405662 2.079052 3.518636 2.145083 1.094945 2.804019 3.353920 2.527310 6.743156 7.531910 4.704182 7.860612 2.432117 3.065957 0.000000 5.549715 5.516170 2.128275 4.119073 2.163876 1.105894 3.508832 2.671033 2.736128 6.726033 7.501048 4.956134 8.135126 2.433739 2.508859 1.766779 0.000000 4.300544 3.791104 3.330899 2.076709 2.166366 2.768621 1.093918 4.352098 4.315095 5.618964 6.674776 3.282006 6.850332 2.522707 3.064280 2.559001 3.769718 0.000000 3.909613 2.522487 4.115687 2.078521 2.170269 3.502569 1.090131 4.636588 5.411847 4.933081 6.253540 2.590913 6.696033 2.432407 2.520913 3.747613 4.314050 1.762013 0.000000 2.324725 3.142794 2.208932 1.016975 2.742377 2.833127 2.090565 2.765053 3.324111 3.770648 4.516089 2.012744 4.725307 3.757899 3.039494 3.206954 3.841437 2.443659 2.958705 0.000000 4.696316 5.383995 2.141492 4.330873 3.502611 2.729724 4.521011 1.104766 2.716483 5.590984 6.000007 4.681301 6.818710 4.271733 3.175793 3.673265 2.492721 5.096118 5.334435 3.813111 0.000000 3.049639 3.641892 2.114339 2.886810 2.756608 2.708272 3.355730 1.090888 3.358311 3.953228 4.621084 2.961195 5.506872 3.743135 2.222183 3.721018 3.030266 4.156561 4.032646 2.597368 1.777700 0.000000 3.577653 4.960772 2.099707 3.759009 4.047545 3.379167 4.495177 1.092718 2.620996 4.487981 4.603826 4.001165 5.230827 5.054335 3.823950 4.164507 3.678215 5.018665 5.364201 3.019234 1.780869 1.762403 0.000000 5.649107 6.521581 2.103986 4.366320 4.021381 2.651373 4.371041 3.354568 1.093112 7.019661 7.363732 5.500120 7.441635 4.621820 4.688793 2.290175 3.112116 4.073468 5.451714 3.558640 3.727396 4.194013 3.612918 0.000000 5.989113 6.853639 2.143723 5.038898 4.201642 2.715035 5.037307 2.716005 1.105141 7.196752 7.482359 5.924824 7.853423 4.789256 4.542867 2.891342 2.576174 5.069839 6.070990 4.265690 2.563498 3.733255 3.033983 1.780093 0.000000 5.055252 6.416768 2.101901 4.495414 4.615996 3.364061 4.968978 2.629731 1.093117 6.254839 6.300988 5.306352 6.435521 5.459631 4.933612 3.542794 3.729255 4.984560 6.036702 3.530188 3.048547 3.617526 2.372391 1.770389 1.778813 0.000000 2.078833 2.664233 5.412351 3.914884 5.332561 6.008767 4.973229 4.615439 6.632217 1.092716 2.170262 2.665919 3.498909 6.223778 4.652568 6.850813 6.571636 5.898533 5.002807 4.184582 5.340485 3.721134 4.510698 7.313012 7.261540 6.537116 0.000000 2.080077 2.663856 6.059028 3.888454 5.897366 6.652385 5.074706 5.626386 7.234608 1.093702 2.170972 2.660175 2.788311 6.764982 5.476040 7.292857 7.425424 5.812134 4.986507 4.277480 6.535166 4.830341 5.479424 7.712218 8.049165 7.100030 1.776130 0.000000 3.328794 4.776566 6.814287 5.554662 7.373999 7.761811 6.877538 6.009791 7.729820 2.115186 1.095681 4.480445 2.165245 8.363521 6.825318 8.517568 8.377488 7.625950 7.043636 5.543395 6.774034 5.415755 5.473375 8.409548 8.429836 7.298855 2.434807 2.506514 0.000000 2.621693 4.571421 5.338447 4.690455 6.338219 6.445138 6.029399 4.495434 6.117090 2.139701 1.095626 3.909289 2.169596 7.394983 5.861223 7.201417 7.017716 6.726291 6.443178 4.411713 5.261772 4.103155 3.819619 6.855932 6.782557 5.619382 2.491088 3.063234 1.758675 0.000000 3.944963 5.957551 6.914950 5.884141 8.033544 8.100917 7.346158 6.453654 7.472216 3.493320 2.175423 5.245647 1.093869 9.092284 7.788004 8.625377 8.857024 7.795157 7.732368 5.581694 7.353645 6.212053 5.686865 7.971173 8.315170 6.805344 4.326509 3.790035 2.504607 2.513684 0.000000 2.673820 4.753842 5.525027 4.287190 6.553987 6.634508 5.746616 5.334868 6.149027 2.835440 2.179426 3.864220 1.093346 7.594719 6.464147 7.059093 7.493296 6.100762 6.188089 3.968813 6.354100 5.112620 4.719115 6.525667 7.093116 5.609476 3.845145 3.153428 3.080980 2.530578 1.767646 0.000000 3.365263 4.940629 6.962914 5.214955 7.555997 7.918817 6.626306 6.661595 7.759567 2.807545 2.176686 4.434101 1.095243 8.535535 7.343941 8.397603 8.778584 7.077314 6.803803 5.197477 7.653797 6.213375 6.137830 8.147438 8.685744 7.297771 3.798614 2.601955 2.524063 3.082886 1.769275 1.768982 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6197,-.1535,-.0896;-1.0653,-2.2961,.4306;2.1814,1.1206,-.0646;.3075,-.97,-.852;2.4466,-1.3598,.376;3.1153,-.0046,.1206;1.5027,-1.8088,-.7451;1.4621,1.4461,1.1679;2.8911,2.2967,-.5651;-2.8778,-.3029,.6191;-3.625,1.0129,.5096;-.7997,-1.2316,-.1195;-4.0104,1.3794,-.9248;3.244,-2.1048,.4737;1.9041,-1.361,1.3266;3.7119,-.0827,-.7942;3.8205,.2124,.9444;2.0211,-1.7725,-1.7076;1.1798,-2.8375,-.584;.513,.0151,-.9993;2.1453,1.7362,1.9862;.8679,.5965,1.5072;.7765,2.2768,.9834;3.3759,2.0644,-1.5169;3.6657,2.6541,.1375;2.1842,3.1132,-.7333;-2.6664,-.5577,1.6605;-3.4422,-1.1229,.1661;-4.5247,.9228,1.1283;-3.0138,1.8059,.9546;-4.5711,2.3183,-.9509;-3.1252,1.5003,-1.555;-4.6378,.6014,-1.3726; 1.0781533 0.4206059 0.3383804 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= 687 RedAO= T EigKep= 1.40D-05 NBF= 687 NBsUse= 687 1.00D-06 EigRej= -1.00D+00 NBFU= 687 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= 765 765 765 765 765 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.207105553286 -615.241133577736 -0.034028024451 -615.241142943051 -0.000009365315 -615.241286370263 -0.000143427212 -615.241292271298 -0.000005901035 -615.241294352328 -0.000002081030 -615.241294446984 -0.000000094655 -615.241294461377 -0.000000014393 -615.241294461603 -0.000000000227 -615.241294461693 -0.000000000090 -615.241294462 10 6.123433336470e+02 -3.187474573913e+03 1.083231051048e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414393588 LenY= 1413807598 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. PT7227.500S 2024-09-11T10:24:39.000 -19.15927 -19.09858 -14.32589 -14.30781 -10.31502 -10.21707 -10.19600 -10.18632 -10.17814 -10.17679 -10.16440 -10.16199 -10.15117 -1.10269 -1.01101 -0.92891 -0.91381 -0.79069 -0.76882 -0.70533 -0.69991 -0.67700 -0.63088 -0.59530 -0.57188 -0.56621 -0.55123 -0.49562 -0.48257 -0.47493 -0.47192 -0.44927 -0.44762 -0.43935 -0.42435 -0.42174 -0.41327 -0.39385 -0.38805 -0.38245 -0.37416 -0.36254 -0.36224 -0.34968 -0.34147 -0.33854 -0.33474 -0.33160 -0.30345 -0.29046 -0.26100 -0.22221 0.00389 0.01570 0.01921 0.02154 0.02986 0.03506 0.03731 0.03864 0.04781 0.05125 0.05595 0.06056 0.06361 0.06787 0.07419 0.08049 0.08265 0.08616 0.08821 0.09289 0.09552 0.09838 0.11137 0.11622 0.11777 0.12019 0.12435 0.12633 0.13686 0.13792 0.14252 0.14694 0.15260 0.15797 0.16201 0.17145 0.17479 0.17793 0.18363 0.18535 0.19289 0.19566 0.19858 0.20084 0.20495 0.20926 0.21614 0.21767 0.21885 0.22308 0.22634 0.23259 0.23277 0.23797 0.24026 0.24383 0.24698 0.25042 0.25442 0.25650 0.26436 0.26861 0.27088 0.27420 0.27683 0.28527 0.29095 0.30008 0.30076 0.30420 0.30680 0.31027 0.31723 0.32348 0.32809 0.33504 0.33738 0.34005 0.34756 0.34835 0.35343 0.35962 0.37152 0.37343 0.37700 0.38340 0.38771 0.40058 0.40512 0.41072 0.42067 0.42210 0.42839 0.43445 0.44324 0.45373 0.45441 0.45745 0.46708 0.47635 0.48348 0.48846 0.49056 0.50083 0.50788 0.51749 0.52401 0.52817 0.53187 0.53715 0.54197 0.54747 0.55114 0.55569 0.56324 0.56972 0.57822 0.58280 0.58943 0.59059 0.59515 0.60191 0.60649 0.61478 0.61799 0.62468 0.62840 0.63388 0.64067 0.64158 0.65033 0.66038 0.66347 0.66926 0.67664 0.68177 0.68409 0.69298 0.69945 0.70242 0.70759 0.71088 0.71633 0.72683 0.73162 0.73602 0.73881 0.75576 0.75766 0.76189 0.77006 0.77421 0.78257 0.79782 0.80835 0.81275 0.81482 0.82560 0.84194 0.84462 0.84766 0.85832 0.86293 0.87188 0.88445 0.88537 0.89620 0.91250 0.92033 0.93105 0.93226 0.93458 0.94937 0.96521 0.96729 0.97703 0.98289 0.99529 1.00497 1.01264 1.02359 1.03176 1.03700 1.04459 1.04548 1.05536 1.07391 1.07948 1.08450 1.09715 1.10256 1.10895 1.11412 1.11610 1.12438 1.13076 1.13960 1.14880 1.15095 1.15384 1.15883 1.16413 1.16923 1.17778 1.18671 1.19546 1.19756 1.20221 1.21023 1.21594 1.21779 1.22759 1.23289 1.24129 1.24851 1.25408 1.26417 1.26719 1.27389 1.27633 1.28884 1.29649 1.30021 1.30623 1.31887 1.32370 1.33573 1.33813 1.34352 1.35225 1.35705 1.36092 1.36722 1.38045 1.39065 1.39983 1.40488 1.41039 1.41754 1.42192 1.43589 1.44268 1.44744 1.45168 1.45819 1.46498 1.47177 1.47389 1.47609 1.48841 1.50026 1.50369 1.51203 1.51495 1.52779 1.52946 1.54021 1.54565 1.55548 1.56522 1.56955 1.57560 1.58575 1.61188 1.61377 1.62641 1.63246 1.64207 1.66103 1.66916 1.67580 1.68478 1.69237 1.71183 1.73562 1.75082 1.75954 1.78551 1.79355 1.83474 1.85014 1.86596 1.87938 1.88737 1.89587 1.90965 1.93289 1.93502 1.94906 1.96441 1.97577 1.98283 1.99208 2.01232 2.01766 2.03914 2.04811 2.05491 2.06281 2.07302 2.07990 2.08259 2.09494 2.10729 2.11285 2.12614 2.15607 2.16708 2.16851 2.20787 2.22045 2.22764 2.24181 2.25464 2.26309 2.28402 2.28840 2.30587 2.32864 2.34004 2.34468 2.38071 2.39271 2.41574 2.46339 2.47414 2.49597 2.50731 2.54454 2.57197 2.60087 2.63294 2.66308 2.68555 2.68824 2.70233 2.71612 2.75251 2.75374 2.79265 2.80308 2.81932 2.82898 2.84596 2.85090 2.86739 2.88956 2.90528 2.91275 2.91664 2.93177 2.93798 2.94462 2.95096 2.95836 2.96743 2.98428 2.99097 2.99680 3.00630 3.01233 3.02688 3.03839 3.05636 3.06100 3.07575 3.07914 3.08611 3.09301 3.11004 3.12366 3.12645 3.13896 3.15528 3.16519 3.18451 3.18919 3.19663 3.21522 3.21931 3.23230 3.23850 3.24520 3.25059 3.26619 3.27823 3.28339 3.29321 3.30023 3.31303 3.32360 3.32677 3.34238 3.35994 3.37235 3.38010 3.39161 3.40699 3.41160 3.42201 3.44036 3.44658 3.46008 3.47625 3.48758 3.50674 3.55794 3.57315 3.58020 3.58880 3.60745 3.61368 3.62449 3.63828 3.65343 3.66458 3.68798 3.70655 3.71830 3.72690 3.74650 3.75996 3.77864 3.80697 3.81162 3.83172 3.84191 3.86199 3.88093 3.88686 3.89508 3.89979 3.92044 3.93522 3.95782 3.97433 3.97993 3.99418 4.00064 4.01679 4.02177 4.04685 4.05988 4.09659 4.10096 4.14616 4.15244 4.17171 4.20330 4.20615 4.23876 4.25502 4.26011 4.27759 4.28494 4.31154 4.31206 4.32290 4.33252 4.33446 4.34947 4.35188 4.35682 4.37061 4.37875 4.38444 4.39606 4.40928 4.41511 4.43497 4.44165 4.45771 4.46407 4.46977 4.49503 4.50994 4.52720 4.53773 4.55167 4.55947 4.57221 4.57580 4.58809 4.59111 4.59930 4.61365 4.63993 4.64206 4.65086 4.66000 4.67804 4.68681 4.69350 4.69858 4.70549 4.71032 4.72874 4.74580 4.77287 4.79103 4.80350 4.83902 4.87038 4.90336 4.95180 4.96497 4.97874 4.98901 5.00726 5.03649 5.04335 5.11796 5.12080 5.12837 5.15427 5.21535 5.23347 5.26407 5.27925 5.32817 5.40961 5.41867 5.47995 5.50051 5.51970 5.54089 5.58997 5.59295 5.61055 5.61591 5.64096 5.69960 5.74752 5.77327 5.78348 5.79424 5.80273 5.80584 5.82002 5.83452 5.83854 5.86253 5.87612 5.88773 5.89583 5.91245 5.92639 5.95781 6.01332 6.06383 6.13924 6.32140 6.34404 6.41516 6.74371 7.03762 7.10181 7.18457 7.20485 7.23132 7.25101 7.28105 7.31110 7.32166 7.33537 7.34797 7.37662 7.39296 7.40451 7.42858 7.45738 7.47478 7.51692 7.52889 7.55329 7.62828 7.69381 7.76557 7.77800 7.80559 7.82272 7.91340 7.96272 7.99097 7.99913 8.04198 8.04849 8.05973 8.07653 8.09582 8.12560 8.12846 8.17121 8.22002 8.23510 8.31551 8.36629 8.39979 8.42058 8.45630 8.57904 8.60687 10.44912 10.63993 10.65632 10.67887 10.75548 10.82885 11.21749 11.29240 11.34305 11.39279 14.40399 14.44695 14.46249 14.47911 14.56633 14.68736 14.80785 15.00136 15.10624 15.22798 24.23714 24.28349 24.35979 24.37733 24.40468 24.45235 24.53323 24.54746 25.18359 36.00298 36.15390 50.24441 50.47848 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.571395 -0.840004 -0.550261 -0.796171 -0.118397 -0.163370 0.018097 -0.372195 -0.135613 0.073227 -0.245006 1.096131 -0.559461 0.137464 0.151756 0.159276 0.131594 0.156420 0.159372 0.267646 0.138249 0.171900 0.169827 0.145321 0.127129 0.145649 0.158567 0.168847 0.142792 0.161536 0.148495 0.159900 0.162677 -0.00000 2.3871 3.7035 0.0536 4.4065 -69.2864 -90.2078 -82.7731 -6.0195 -2.9167 3.1056 11.4694 -9.4520 -2.0174 -6.0195 -2.9167 3.1056 -19.8742 26.4064 1.2186 18.4778 -1.1027 1.1562 1.1630 -0.4938 -9.5040 -4.0064 -3091.6951 -1206.3300 -375.3197 -9.0150 -53.1470 -42.8946 16.8559 -21.8121 -2.5777 -726.0301 -595.2466 -261.1501 7.5644 0.1366 4.2315 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON29 ALCAMI 2024-09-11T00:00:00.000 0 Single Point propamocarb CONF33octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.2412945 RMSD=4.204e-09 Dipole=1.0236186,-1.3981975,0.0522598 Quadrupole=7.7693033,-6.3191156,-1.4501877,5.3148972,2.2733072,2.7606772 PG=C01 [X(C9H20N2O2)] 0 -1.5961137837 0.0242240095 0.0355495092 0 -1.1489020147 2.1834810013 -0.5178614178 0 2.2715517007 -1.0198434424 0.1887106779 0 0.2477010974 0.9723518222 0.8499559548 0 2.4072281287 1.4609750087 -0.3049350465 0 3.1440460968 0.1546305618 0.0105747861 0 1.3946281018 1.8785910868 0.7673546873 0 1.6222287663 -1.4166289876 -1.0616737879 0 3.0289964643 -2.1392601612 0.745992824 0 -2.8317068945 0.0813479078 -0.7243400094 0 -3.5036687019 -1.2740070943 -0.609781838 0 -0.8429613055 1.1499142591 0.0691662567 0 -3.9235057058 -1.6294493739 0.8177255605 0 3.1625386849 2.2499547285 -0.3910400512 0 1.9037726763 1.4074711319 -1.2752959468 0 3.6981642249 0.2896921939 0.9452488581 0 3.8930250274 -0.0387957621 -0.779753405 0 1.8756705359 1.8958982901 1.7496764761 0 1.0182563065 2.882016413 0.5676858281 0 0.5049915297 0.0051133929 1.0302029641 0 2.3533682981 -1.6841974687 -1.8454787506 0 0.9928667828 -0.6123097815 -1.4450923442 0 0.9800997517 -2.2823708925 -0.8822456992 0 3.4610383677 -1.8561849304 1.709372871 0 3.8506035408 -2.4658569999 0.0829441981 0 2.3653371998 -2.9926198305 0.9079783449 0 -2.5944980376 0.3239369723 -1.7630464289 0 -3.461081787 0.8763584186 -0.3144262909 0 -4.3818912591 -1.2524686343 -1.26459378 0 -2.8296051677 -2.0391199582 -1.0105786452 0 -4.4283598208 -2.5994211557 0.8464763157 0 -3.0584259514 -1.682304396 1.4842452437 0 -4.612977562 -0.8801549298 1.2211407099