Gaussian 16 GINC-BELVIS7 ALCAMI Optimization Fenoxycarb CONF47 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 80 80 598 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H19NO4)] C1[X(C17H19NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 282.1861999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.032,-2.0842,.534;2.1508,-1.2866,-1.1584;-1.23,2.0305,.0239;-3.344,1.9321,-.7449;-2.7191,.8286,1.1386;-4.0501,-1.1178,.3198;-3.9363,.0609,1.2738;-1.7778,-1.8526,.069;.8607,-1.4733,-.7275;-.7277,-2.3312,.8496;-1.4944,-1.2151,-1.1348;.5855,-2.1534,.451;-.1762,-1.0117,-1.5192;3.037,-.646,-.341;-2.4983,1.6182,.0705;2.6493,.3037,.5979;4.38,-.9584,-.5136;-.8655,2.9067,-1.0501;3.6203,.9335,1.3643;5.3375,-.3165,.2566;4.9644,.629,1.2024;.6183,3.1568,-.9618;-4.0828,-.7827,-.7191;-4.9921,-1.6322,.5144;-4.804,.706,1.124;-3.9838,-.2938,2.3034;-.9436,-2.8441,1.7786;-2.282,-.8515,-1.7811;1.3898,-2.5329,1.0691;.0386,-.4952,-2.4466;-1.9223,.5474,1.6892;1.6066,.5623,.7335;4.6689,-1.6999,-1.2479;-1.4206,3.844,-.9671;-1.1189,2.4507,-2.0095;3.3162,1.6732,2.0937;6.3819,-.5659,.1196;5.7135,1.1229,1.8069;.9068,3.8601,-1.7433;.9012,3.5924,-.0027;1.1929,2.2427,-1.1128; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491511/Gau-1621420.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491511/" 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 Fenoxycarb CONF47 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.42 1.3575 1.3729 1.3652 1.3345 1.4332 1.2159 1.4454 1.3465 1.0085 1.5206 1.0921 1.0909 1.0915 1.09 1.3932 1.3914 1.3882 1.3839 1.3838 1.083 1.3882 1.0818 1.0831 1.083 1.3906 1.3897 1.3881 1.0828 1.3863 1.0828 1.5073 1.0925 1.0921 1.3876 1.0824 1.3885 1.0824 1.0819 1.0902 1.0906 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 119.6445 119.0648 117.1773 121.5823 117.7852 117.8464 112.283 111.9527 105.7379 111.1776 108.5595 106.7701 114.5819 110.0418 107.3307 108.2073 109.7044 106.6958 116.4799 124.2442 119.2464 121.2914 118.6302 120.0353 120.651 119.5384 119.8103 120.0138 121.5084 118.4678 119.7096 120.5884 119.6953 120.2788 120.0245 119.6953 122.9428 116.5797 120.4516 123.9091 111.3851 124.7016 119.1829 121.0709 119.7447 119.6331 119.7354 120.6315 107.9347 109.7744 110.1245 110.6961 110.436 107.8809 120.9028 119.047 120.0499 120.5369 119.3021 120.159 119.2911 120.349 120.3599 108.9942 111.9032 111.8093 107.7118 107.5884 108.6605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 38 -77.5057 48.3755 164.2747 145.1177 -36.8778 -57.4362 124.9538 -28.4077 153.4374 0.7149 -178.5781 -175.884 63.3789 -55.2564 71.2741 -50.9087 -166.6424 -89.4096 148.4075 32.6738 -168.3036 12.4101 -7.6312 173.0825 62.701 -174.1243 -58.0815 -63.6004 59.5742 175.617 179.2392 -57.5862 58.4566 179.4197 -0.7821 1.3103 -178.8914 179.341 0.5057 -2.7063 178.4584 -179.5366 1.4076 -1.9597 178.9844 178.2031 -1.3723 0.5622 -179.0133 1.0184 -179.9172 -178.7793 0.2851 1.7884 -178.6347 -179.3412 0.2357 -178.2799 1.2745 -0.1941 179.3604 178.1613 -1.8071 -0.0425 179.9891 0.1165 179.9315 -179.444 0.371 0.3616 179.8425 -179.6703 -0.1894 -177.3306 -58.3066 63.8563 -57.1715 61.8525 -175.9846 62.237 -178.739 -56.5761 0.1965 -179.7941 -179.6167 0.3927 -0.4372 179.5534 -179.9136 0.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 620 A 598 A 944 620 1823.2911218871 41 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= 598 RedAO= T EigKep= 1.25D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 7.76D-07 NBFU= 597 Berny optimization. local minimum Step number 57 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00206 0.00371 0.00444 0.00492 0.00752 0.01490 0.01693 0.01866 0.01962 0.02154 0.02188 0.02197 0.02219 0.02234 0.02243 0.02244 0.02253 0.02257 0.02260 0.02271 0.02280 0.02324 0.02381 0.02493 0.02570 0.02691 0.02892 0.04033 0.05213 0.05409 0.05538 0.05636 0.05878 0.05903 0.06472 0.07130 0.07629 0.09652 0.11223 0.11543 0.12704 0.13556 0.14199 0.14803 0.15291 0.15499 0.15801 0.15880 0.15947 0.15966 0.15994 0.16001 0.16005 0.16012 0.16144 0.16236 0.20114 0.21260 0.21399 0.21959 0.22003 0.22317 0.22427 0.22974 0.23314 0.23479 0.24218 0.24765 0.26192 0.27555 0.28731 0.30077 0.31002 0.31910 0.34108 0.34393 0.34515 0.34636 0.34717 0.34770 0.34812 0.34931 0.35015 0.35179 0.35635 0.35637 0.35647 0.35672 0.35713 0.35724 0.35788 0.35926 0.36196 0.37665 0.41007 0.41891 0.42313 0.43167 0.43528 0.44283 0.46161 0.46335 0.46948 0.47565 0.47697 0.47951 0.48074 0.48188 0.49200 0.50692 0.51346 0.55057 0.56441 0.59512 0.94248 1.05048 -1.08772789e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.72203 2.59885 2.63667 2.61248 2.55182 2.75061 2.31597 2.75708 2.55842 1.90975 2.88406 2.06193 2.06224 2.06446 2.06206 2.64371 2.64148 2.62903 2.62330 2.62725 2.04813 2.63389 2.04351 2.04814 2.04793 2.63622 2.63989 2.63874 2.04473 2.62883 2.04856 2.85627 2.06461 2.06397 2.63248 2.04965 2.64121 2.04967 2.04849 2.06691 2.06588 2.06281 2.10208 2.07044 2.03222 2.11903 2.06066 2.03564 1.95113 1.94442 1.83078 1.94626 1.90207 1.88389 1.99413 1.90508 1.87322 1.89216 1.91158 1.88495 2.01710 2.17442 2.09119 2.09098 2.08475 2.10689 2.09941 2.07589 2.10785 2.08922 2.11657 2.07713 2.08508 2.08885 2.10912 2.09406 2.08685 2.10225 2.15693 2.02066 2.10556 2.16256 1.94238 2.17820 2.07851 2.10523 2.09939 2.08669 2.07835 2.11814 1.87402 1.89418 1.89585 1.95351 1.94907 1.89565 2.10996 2.07645 2.09675 2.10333 2.08306 2.09679 2.08232 2.10099 2.09988 1.90557 1.93876 1.93957 1.89001 1.89124 1.89745 -1.41528 0.77539 2.80917 2.69450 -0.48010 -1.50701 1.67021 -0.03484 3.11504 -0.01122 3.13960 -3.07608 1.09233 -0.96569 1.25827 -0.86317 -2.90188 -1.48285 2.67890 0.64019 -2.93713 0.21379 -0.19057 2.96035 1.11734 -3.03730 -0.98445 -1.07230 1.05624 3.10909 3.13295 -1.02170 1.03115 3.13195 -0.01881 0.02167 -3.12909 -3.14045 0.02617 -0.03317 3.13344 -3.12728 0.03225 -0.02177 3.13776 3.11584 -0.03313 0.01020 -3.13877 0.00572 3.12916 -3.12653 -0.00310 0.01740 -3.11675 3.13453 0.00039 -3.13322 -0.00396 -0.00030 3.12896 3.13369 -0.00666 0.00013 -3.14022 -0.00013 3.13496 -3.12942 0.00566 0.00047 -3.14112 3.14079 -0.00079 -3.10765 -1.02453 1.09039 -1.03062 1.05251 -3.11577 1.09904 -3.10102 -0.98611 0.00072 3.14053 -3.13429 0.00552 -0.00089 -3.14070 3.14070 0.00089 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -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 0.00005 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -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 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00009 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 0.00009 -0.00005 -0.00006 0.00002 0.00004 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00004 -0.00001 -0.00001 0.00001 -0.00008 -0.00006 -0.00009 -0.00010 -0.00011 -0.00006 0.00002 0.00007 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00008 -0.00008 -0.00007 -0.00008 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00000 0.00006 0.00003 0.00005 0.00002 0.00013 0.00005 0.00005 -0.00003 -0.00010 -0.00008 -0.00002 -0.00000 -0.00003 0.00005 -0.00005 0.00004 -0.00003 -0.00005 0.00000 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00006 0.00003 0.00006 0.00007 0.00003 0.00007 0.00007 0.00004 0.00007 -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00008 0.00007 -0.00003 -0.00004 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00006 0.00003 0.00001 -0.00005 0.00002 -0.00000 0.00005 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00004 -0.00009 -0.00008 -0.00000 -0.00000 -0.00010 -0.00009 0.00018 0.00016 0.00002 -0.00002 0.00019 0.00020 0.00019 -0.00010 -0.00014 -0.00014 -0.00016 -0.00020 -0.00020 -0.00005 -0.00009 0.00001 -0.00003 0.00002 0.00004 0.00006 0.00003 0.00006 0.00008 0.00004 0.00006 0.00008 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00005 0.00004 0.00001 -0.00001 -0.00005 -0.00005 -0.00004 -0.00004 0.00002 0.00004 0.00001 0.00002 0.00005 0.00005 0.00005 0.00005 0.00002 0.00001 0.00000 -0.00000 0.00022 0.00018 0.00021 0.00019 0.00016 0.00018 0.00022 0.00019 0.00021 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 2.72204 2.59886 2.63667 2.61248 2.55181 2.75059 2.31599 2.75708 2.55847 1.90974 2.88407 2.06193 2.06224 2.06447 2.06206 2.64372 2.64150 2.62905 2.62331 2.62726 2.04814 2.63391 2.04351 2.04814 2.04794 2.63623 2.63991 2.63876 2.04473 2.62884 2.04857 2.85625 2.06463 2.06397 2.63249 2.04964 2.64123 2.04967 2.04849 2.06692 2.06588 2.06282 2.10216 2.07050 2.03220 2.11899 2.06069 2.03566 1.95116 1.94442 1.83077 1.94621 1.90210 1.88390 1.99408 1.90510 1.87322 1.89221 1.91158 1.88494 2.01710 2.17445 2.09118 2.09098 2.08477 2.10687 2.09942 2.07588 2.10785 2.08922 2.11658 2.07711 2.08509 2.08884 2.10912 2.09406 2.08686 2.10224 2.15695 2.02066 2.10555 2.16255 1.94239 2.17820 2.07850 2.10524 2.09938 2.08670 2.07835 2.11813 1.87403 1.89416 1.89584 1.95350 1.94907 1.89568 2.10997 2.07645 2.09675 2.10333 2.08306 2.09679 2.08232 2.10099 2.09988 1.90555 1.93874 1.93960 1.89000 1.89124 1.89746 -1.41532 0.77530 2.80908 2.69450 -0.48010 -1.50710 1.67011 -0.03466 3.11521 -0.01120 3.13958 -3.07589 1.09253 -0.96550 1.25818 -0.86331 -2.90202 -1.48301 2.67870 0.63998 -2.93718 0.21370 -0.19056 2.96032 1.11736 -3.03726 -0.98439 -1.07227 1.05630 3.10917 3.13298 -1.02164 1.03124 3.13197 -0.01879 0.02169 -3.12907 -3.14050 0.02616 -0.03323 3.13344 -3.12729 0.03223 -0.02178 3.13774 3.11582 -0.03314 0.01018 -3.13877 0.00573 3.12918 -3.12652 -0.00308 0.01745 -3.11671 3.13454 0.00038 -3.13327 -0.00401 -0.00034 3.12892 3.13371 -0.00662 0.00013 -3.14020 -0.00008 3.13501 -3.12938 0.00571 0.00049 -3.14110 3.14079 -0.00080 -3.10743 -1.02434 1.09059 -1.03043 1.05267 -3.11558 1.09926 -3.10083 -0.98590 0.00070 3.14052 -3.13432 0.00550 -0.00090 -3.14072 3.14069 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.000902 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.335184e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.4404 1.3753 1.3953 1.3825 1.3504 1.4556 1.2256 1.459 1.3539 1.0106 1.5262 1.0911 1.0913 1.0925 1.0912 1.399 1.3978 1.3912 1.3882 1.3903 1.0838 1.3938 1.0814 1.0838 1.0837 1.395 1.397 1.3964 1.082 1.3911 1.0841 1.5115 1.0925 1.0922 1.393 1.0846 1.3977 1.0846 1.084 1.0938 1.0932 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 120.4403 118.6273 116.4377 121.4112 118.0671 116.6333 111.7918 111.4068 104.8961 111.5126 108.9808 107.9391 114.2555 109.153 107.3276 108.4125 109.5255 107.9994 115.5714 124.5853 119.8166 119.8046 119.4475 120.7159 120.2874 118.9395 120.771 119.7032 121.2706 119.0109 119.4662 119.6822 120.8435 119.9806 119.5678 120.4502 123.5829 115.7754 120.6399 123.9055 111.2903 124.8019 119.0896 120.6206 120.286 119.5587 119.0807 121.3606 107.3735 108.5288 108.6242 111.9277 111.6734 108.613 120.8917 118.9721 120.1351 120.5119 119.3507 120.1374 119.3081 120.3776 120.3142 109.1809 111.0828 111.1289 108.2894 108.3601 108.7157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 -81.0893 44.4265 160.9534 154.3835 -27.5077 -86.3452 95.6957 -1.9962 178.4788 -0.6428 179.8858 -176.2467 62.586 -55.3298 72.0936 -49.4559 -166.2654 -84.9609 153.4896 36.6801 -168.285 12.2493 -10.9189 169.6154 64.019 -174.0246 -56.4047 -61.4385 60.5179 178.1378 179.5045 -58.5391 59.0808 179.4474 -1.078 1.2418 -179.2835 -179.9345 1.4993 -1.9007 179.5331 -179.1801 1.8479 -1.2474 179.7806 178.5247 -1.8982 0.5847 -179.8382 0.3277 179.2875 -179.1372 -0.1775 0.9968 -178.5766 179.5955 0.0221 -179.52 -0.2269 -0.0172 179.2759 179.5474 -0.3814 0.0074 -179.9215 -0.0073 179.6198 -179.3028 0.3242 0.027 -179.9727 179.9542 -0.0455 -178.0553 -58.701 62.4746 -59.0502 60.3041 -178.5203 62.9702 -177.6755 -56.4999 0.041 179.9389 -179.5817 0.3161 -0.0509 -179.9488 179.9488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442451508 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 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2.513234 4.424335 6.459037 5.550043 0.000000 6.987146 5.567322 2.640173 4.619275 4.721552 6.873497 6.160510 6.176646 5.422009 6.491020 5.481096 6.150383 5.057705 4.847394 3.940353 3.796510 5.612395 2.160656 3.649585 5.505361 4.609635 1.093215 6.668132 7.926631 6.501792 6.700017 7.261700 5.575344 6.704942 4.822044 4.515244 3.517426 6.534262 2.528247 3.076836 3.221446 6.380911 4.956279 1.772542 0.000000 6.302103 4.027070 2.670730 4.575154 4.730426 6.400415 6.077090 5.262775 4.013891 5.547129 4.355168 5.003595 3.622252 3.477046 3.928579 2.804246 4.284196 2.160002 3.144319 4.507422 4.016660 1.091594 6.072006 7.487974 6.576169 6.714925 6.467408 4.545532 5.611768 3.221447 4.488819 2.677839 5.075503 3.078462 2.500900 3.274507 5.418685 4.679334 1.772017 1.775534 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1521,-2.0409,.2754;2.2474,-1.6667,-.9401;-1.1491,2.0669,.2238;-3.205,2.1215,-.7468;-2.7928,.835,1.0982;-4.1074,-.9979,.0028;-4.0562,.1065,1.055;-1.8322,-1.8867,-.0786;.8864,-1.7326,-.6401;-.9145,-2.6267,.6747;-1.382,-1.0904,-1.1356;.4449,-2.5533,.3929;-.0171,-1.0087,-1.406;3.0366,-.7704,-.2437;-2.4456,1.7039,.1198;2.5407,.1068,.721;4.3953,-.7773,-.5685;-.6551,3.0004,-.7777;3.4218,.981,1.3608;5.2599,.1,.0779;4.7792,.9847,1.0473;.8233,3.1906,-.5272;-3.9829,-.5971,-1.0043;-5.0807,-1.4892,.0511;-4.8687,.8095,.8572;-4.2167,-.3247,2.0444;-1.2804,-3.2484,1.4836;-2.0714,-.5147,-1.7378;1.1648,-3.1138,.978;.347,-.3771,-2.2079;-2.0389,.4472,1.6482;1.4864,.12,.964;4.7531,-1.4686,-1.3229;-1.2089,3.9374,-.6822;-.8458,2.5822,-1.7685;3.0332,1.6665,2.1061;6.3141,.0921,-.1772;5.4556,1.6675,1.5485;1.2189,3.9157,-1.2441;1.0055,3.5709,.4814;1.3673,2.2524,-.6514; 0.4477003 0.1888069 0.1483191 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 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= 598 RedAO= T EigKep= 1.42D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 8.19D-07 NBFU= 597 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 1 2.48694592e-01 1.95628926e-01 1.07388480e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006243609 -0.009097150 0.006032993 0.003780211 -0.004444674 -0.011324136 0.010797511 -0.000802127 0.005688837 -0.011490761 0.003605274 -0.011354251 0.001543443 -0.000723073 0.005337761 -0.010181577 0.004607129 -0.004011716 -0.007102743 -0.001236796 0.004298042 0.009185807 0.001161938 -0.002847946 -0.008228084 -0.000138335 0.002014433 -0.000060040 -0.002729419 0.004221720 -0.003456834 0.001338136 -0.004390949 0.002985793 -0.002654509 0.003155229 -0.000179040 0.001591352 -0.004783685 0.005162388 0.002272803 0.004427895 0.000483304 -0.002662971 0.005768257 -0.005214381 0.002774563 0.001234754 0.002656721 -0.002633363 -0.003430209 0.003455964 0.007121186 -0.008667698 -0.001514658 0.003293764 0.003477025 0.004909559 -0.001383624 -0.000833875 0.003567633 0.002605555 0.003025712 0.003854279 0.000179320 -0.000338243 0.001696915 0.000140348 -0.000265981 -0.000216211 -0.001094653 0.000795555 -0.000303486 0.001504874 -0.001273547 0.000743896 -0.001393196 0.000940417 -0.001594110 -0.000147848 0.000455628 -0.001017321 0.000374295 0.001026483 0.001433379 0.000694581 -0.000468674 0.001552504 0.000414879 -0.000135204 0.002171754 0.000081504 -0.000655868 -0.000254584 -0.001174686 -0.000948509 -0.001159839 -0.000846045 -0.000892117 -0.001957777 -0.000316127 0.001575167 -0.001744735 -0.001985940 0.000688033 -0.000530283 0.001247506 0.001091287 0.001597502 -0.000331573 -0.000238788 0.001072362 0.000767971 0.000850523 0.000343188 0.001780451 -0.001926784 -0.000454837 0.000229348 0.002181441 -0.000089201 -0.001990668 0.000500987 0.011490761 0.003740481 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1015.25193859165 -1015.25193982849 -0.000001236841 -1015.25193982464 0.000000003854 -1015.25193984469 -0.000000020052 -1015.25193984516 -0.000000000471 -1015.25193984547 -0.000000000310 -1015.25193984544 0.000000000028 -1015.25193984543 0.000000000014 -1015.25193985 8 1.011025990645e+03 -5.993631226456e+03 2.154773622956e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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) PT376058.800S 2024-09-21T02:21:21.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.143865 -0.029546 -0.100048 -0.438031 -0.183015 -0.125270 -0.247618 -0.213381 -0.437909 -0.363620 0.165005 0.270078 -0.120559 -0.488383 0.096342 0.836114 -0.459265 -0.046096 -0.390944 -0.250135 -0.127951 -0.566108 0.183016 0.181843 0.189284 0.182767 0.159670 0.168404 0.167389 0.167606 0.301082 0.186614 0.156712 0.177431 0.174520 0.157978 0.160600 0.154769 0.163964 0.162207 0.168351 -0.00000 -19.16588 -19.16568 -19.15534 -19.10612 -14.34145 -10.32554 -10.24183 -10.24088 -10.23238 -10.22510 -10.22374 -10.20997 -10.18245 -10.18244 -10.17974 -10.17849 -10.17837 -10.17832 -10.17484 -10.17421 -10.17063 -10.15822 -1.11331 -1.08221 -1.06662 -1.02150 -0.93601 -0.86925 -0.85504 -0.78702 -0.77025 -0.76172 -0.75405 -0.74976 -0.72259 -0.67191 -0.63646 -0.63202 -0.61600 -0.61162 -0.58959 -0.57886 -0.56126 -0.55245 -0.53260 -0.50967 -0.50110 -0.49885 -0.48572 -0.47848 -0.47428 -0.46732 -0.45337 -0.44520 -0.43634 -0.43307 -0.43026 -0.42443 -0.42063 -0.41204 -0.40403 -0.39678 -0.38922 -0.38659 -0.38356 -0.37017 -0.36645 -0.36438 -0.35690 -0.34911 -0.33774 -0.33360 -0.31852 -0.30945 -0.29620 -0.27425 -0.26824 -0.26090 -0.23505 -0.22596 -0.03034 -0.01430 -0.01098 -0.00542 0.00299 0.01194 0.01710 0.02105 0.02473 0.02829 0.03530 0.03822 0.03860 0.04230 0.04532 0.05067 0.05580 0.05697 0.06378 0.06700 0.07007 0.07127 0.07918 0.08417 0.08509 0.08999 0.09512 0.09702 0.10031 0.10623 0.11297 0.11360 0.11762 0.11875 0.12163 0.12502 0.12555 0.12736 0.13575 0.13594 0.14049 0.14473 0.14586 0.14753 0.15041 0.15557 0.15584 0.16043 0.16383 0.16827 0.17277 0.17492 0.17659 0.18234 0.18464 0.18567 0.18881 0.19187 0.19394 0.19489 0.19659 0.20168 0.20408 0.20499 0.20806 0.20856 0.21365 0.21494 0.21896 0.22023 0.22343 0.22603 0.22657 0.22827 0.23204 0.23519 0.23910 0.24108 0.24250 0.24624 0.25091 0.25371 0.25757 0.25825 0.26192 0.26489 0.26801 0.27028 0.27313 0.27362 0.27865 0.27957 0.28409 0.28626 0.29137 0.29306 0.29771 0.30234 0.30744 0.30901 0.30991 0.31575 0.32076 0.32533 0.32719 0.33060 0.33288 0.33945 0.34366 0.34677 0.34945 0.35303 0.35722 0.36349 0.36735 0.37198 0.37592 0.37933 0.38417 0.39030 0.39437 0.40027 0.40689 0.41500 0.42042 0.42892 0.43517 0.44053 0.44139 0.45333 0.46150 0.47430 0.48653 0.49746 0.50809 0.52202 0.52823 0.53074 0.53852 0.53980 0.54369 0.55087 0.55229 0.56031 0.56633 0.57244 0.57846 0.57980 0.58667 0.59195 0.59591 0.60342 0.60614 0.61378 0.62187 0.62510 0.62835 0.63238 0.64120 0.65195 0.65556 0.65957 0.66887 0.67048 0.67542 0.68190 0.68856 0.68917 0.69620 0.69885 0.70595 0.71038 0.71473 0.71909 0.72136 0.72461 0.72788 0.73381 0.73766 0.74393 0.74681 0.74764 0.75072 0.75316 0.75710 0.76919 0.77404 0.77892 0.78818 0.79288 0.79755 0.80511 0.81817 0.82136 0.83592 0.83835 0.84967 0.85530 0.85648 0.86503 0.87313 0.88069 0.88845 0.89264 0.90247 0.90594 0.92074 0.93553 0.94234 0.94706 0.96197 0.97456 0.98978 0.99572 0.99779 1.01406 1.01910 1.02512 1.03353 1.03822 1.04640 1.05771 1.06294 1.07362 1.07576 1.08072 1.08753 1.09322 1.10353 1.10919 1.12188 1.12748 1.13561 1.14510 1.15365 1.15949 1.16990 1.18107 1.18671 1.19818 1.20349 1.23284 1.24051 1.25143 1.25242 1.27277 1.28270 1.29275 1.30116 1.31343 1.32833 1.34363 1.35989 1.36782 1.37807 1.38490 1.40514 1.43362 1.44687 1.47552 1.48042 1.48716 1.51013 1.51037 1.51593 1.51992 1.53095 1.53260 1.54245 1.55464 1.56485 1.56853 1.57368 1.57753 1.58211 1.58457 1.59225 1.60455 1.60936 1.62146 1.62610 1.63589 1.63980 1.64138 1.64917 1.65564 1.66394 1.67165 1.67835 1.68652 1.69383 1.69534 1.70088 1.71072 1.72275 1.73296 1.73672 1.74901 1.75200 1.75950 1.77006 1.77202 1.78176 1.78714 1.78957 1.80611 1.82127 1.82958 1.83540 1.85817 1.86294 1.87579 1.87840 1.90121 1.90730 1.91319 1.91885 1.92529 1.93141 1.93735 1.94438 1.95644 1.96363 1.97127 1.97408 1.97855 1.98922 1.99084 2.00666 2.01417 2.02560 2.03231 2.04356 2.06357 2.07300 2.08239 2.09213 2.09606 2.10068 2.11651 2.12587 2.12713 2.13164 2.14398 2.16012 2.20524 2.20718 2.22051 2.23872 2.24502 2.27381 2.27842 2.28120 2.32896 2.33288 2.34399 2.35186 2.36288 2.39663 2.40820 2.41355 2.42712 2.44561 2.45466 2.46226 2.47446 2.49297 2.50247 2.50687 2.52759 2.54140 2.55536 2.58991 2.60178 2.60918 2.63004 2.63674 2.64004 2.64710 2.65459 2.66977 2.67380 2.67908 2.69076 2.69957 2.70575 2.71057 2.71415 2.72427 2.73546 2.74596 2.75046 2.75950 2.76478 2.77318 2.77785 2.79043 2.79514 2.80006 2.80974 2.81645 2.82804 2.84345 2.85409 2.85465 2.85883 2.86418 2.87077 2.89152 2.90568 2.92173 2.92943 2.93359 2.93910 2.94728 2.95103 2.95759 2.96610 2.97927 3.01144 3.04206 3.05107 3.06296 3.08736 3.10007 3.10409 3.10924 3.12496 3.13141 3.15575 3.17284 3.17710 3.20848 3.22748 3.23882 3.26555 3.29499 3.30807 3.33166 3.34178 3.36320 3.37856 3.38070 3.39970 3.41344 3.42572 3.48295 3.52011 3.53520 3.54248 3.60933 3.62554 3.63794 3.66982 3.68246 3.69348 3.74814 3.81147 3.82827 3.83836 3.84647 3.86178 3.88033 3.98971 4.00017 4.00881 4.03512 4.05889 4.06980 4.12627 4.13391 4.14897 4.15454 4.16620 4.17439 4.21413 4.25676 4.26932 4.28331 4.83362 4.84716 4.85055 4.92243 5.07895 5.10460 5.10989 5.16109 5.23602 5.38656 5.42541 5.44970 5.71246 5.77333 5.88174 5.89810 23.61155 23.63719 23.84583 23.86451 23.87029 23.91022 23.94105 23.94358 23.97825 23.98562 23.99764 24.05921 24.07450 24.10018 24.10936 24.19333 24.19639 35.62073 49.92510 49.97061 49.99574 50.03163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.154097 -0.069651 -0.114596 -0.434234 -0.185360 -0.141034 -0.217717 -0.208126 -0.366843 -0.445695 0.166042 0.171497 0.050921 -0.628400 0.058054 0.619084 -0.199113 -0.075034 -0.333845 -0.225566 -0.138178 -0.545281 0.186039 0.186998 0.192021 0.184436 0.162799 0.170213 0.164651 0.169886 0.300827 0.198918 0.156400 0.181430 0.179248 0.158887 0.161933 0.155103 0.165388 0.162828 0.179169 -0.00000 8.45702818e-03 3.24803670e-01 9.09905707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0215 0.8256 2.3127 2.4558 -124.1430 -135.6082 -126.3644 11.8085 -6.4092 -1.5930 4.5622 -6.9030 2.3408 11.8085 -6.4092 -1.5930 -21.6845 37.9872 2.5311 28.8969 -21.3782 24.7018 -19.2034 6.7338 16.9313 -2.4584 -5947.7961 -2527.0984 -684.0106 191.5778 -173.9154 -3.7198 -61.0360 -37.5451 -11.5479 -1690.7699 -1232.9352 -535.6942 109.8700 -10.4119 32.7670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1015.2519398 3.072E-9 4.344E-6 3.0769735,-5.31977,2.2427965,8.4435555,-5.2601041,-1.1227341 C01 [X(C17H19N1O4)] 0.044268 0.3709949 0.8910109 -0.000000892 -0.000001171 -0.000008501 0.000005182 0.000001087 0.000003071 -0.000006161 0.000001759 0.000002638 -0.000009160 0.000004863 -0.000013888 0.000003931 -0.000013950 0.000010409 0.000001738 -0.000006819 0.000002465 -0.000010679 0.000003370 -0.000009264 0.000000267 -0.000001988 0.000000254 0.000001877 -0.000002694 -0.000005006 0.000002846 -0.000003300 -0.000000184 -0.000001931 -0.000000763 -0.000005872 0.000000981 -0.000002193 0.000001745 0.000003363 0.000003948 -0.000002833 -0.000001565 -0.000000168 -0.000000219 0.000017331 0.000003261 -0.000007202 -0.000003389 0.000000433 0.000004836 0.000004431 0.000001645 0.000002600 0.000001187 0.000000787 -0.000001363 -0.000002443 0.000003177 0.000004949 0.000004828 0.000001551 0.000000511 0.000000316 0.000006899 0.000008012 -0.000004005 -0.000008143 0.000003875 -0.000000963 -0.000000399 -0.000003681 0.000000212 -0.000003252 -0.000005062 -0.000000588 -0.000000425 0.000000044 -0.000002789 -0.000006454 -0.000002422 -0.000000125 -0.000001422 -0.000002804 0.000004126 -0.000001478 -0.000002523 0.000001584 -0.000000413 -0.000001797 0.000001964 0.000002248 -0.000001183 -0.000003209 -0.000001353 -0.000000883 0.000000064 0.000002097 0.000000868 0.000002581 0.000003165 0.000002266 -0.000002955 0.000002647 0.000002519 -0.000001269 -0.000003196 0.000002576 -0.000001255 -0.000000067 0.000004590 0.000001165 0.000004178 0.000004819 -0.000001540 0.000002719 0.000005828 -0.000002599 0.000004978 0.000002700 -0.000003512 0.000000813 0.000002885 0.000001059 0.000004025 0.000000225 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1413,-2.0368,.5088;2.2088,-1.7522,-.9291;-1.1294,2.053,.1698;-3.2208,2.0679,-.7234;-2.7421,.8757,1.1683;-4.1032,-1.0044,.2195;-4.0084,.1522,1.2107;-1.8354,-1.9075,.0973;.8601,-1.7958,-.5745;-.8918,-2.6124,.8522;-1.4237,-1.1687,-1.0156;.4561,-2.5603,.5154;-.0699,-1.1077,-1.3417;3.0268,-.8253,-.3103;-2.43,1.6916,.134;2.5708,.1027,.6262;4.372,-.8556,-.6859;-.6713,2.9315,-.8966;3.4784,1.0041,1.1861;5.2634,.0494,-.1188;4.8228,.985,.8214;.8161,3.1269,-.7127;-4.0162,-.6564,-.8109;-5.0753,-1.4878,.3301;-4.8258,.8482,1.0082;-4.1322,-.2269,2.2265;-1.2283,-3.19,1.7053;-2.1339,-.6212,-1.62;1.1961,-3.0936,1.1008;.2651,-.5199,-2.1882;-1.9689,.5129,1.7084;1.5266,.1336,.9082;4.6986,-1.5865,-1.4168;-1.2183,3.8748,-.8284;-.9011,2.4639,-1.8566;3.1207,1.7289,1.9094;6.307,.0232,-.4131;5.52,1.6893,1.2607;1.1862,3.8123,-1.4805;1.038,3.5575,.2674;1.3522,2.1809,-.8091; Gaussian 16 GINC-BELVIS7 ALCAMI Optimization Fenoxycarb CONF47 octanol EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1413,-2.0368,.5088;2.2088,-1.7522,-.9291;-1.1294,2.053,.1698;-3.2208,2.0679,-.7234;-2.7421,.8757,1.1683;-4.1032,-1.0044,.2195;-4.0084,.1522,1.2107;-1.8354,-1.9075,.0973;.8601,-1.7958,-.5745;-.8918,-2.6124,.8522;-1.4237,-1.1687,-1.0156;.4561,-2.5603,.5154;-.0699,-1.1077,-1.3417;3.0268,-.8253,-.3103;-2.43,1.6916,.134;2.5708,.1027,.6262;4.372,-.8556,-.6859;-.6713,2.9315,-.8966;3.4784,1.0041,1.1861;5.2634,.0494,-.1188;4.8228,.985,.8214;.8161,3.1269,-.7127;-4.0162,-.6564,-.8109;-5.0753,-1.4878,.3301;-4.8258,.8482,1.0082;-4.1322,-.2269,2.2265;-1.2283,-3.19,1.7053;-2.1339,-.6212,-1.62;1.1961,-3.0936,1.1008;.2651,-.5199,-2.1882;-1.9689,.5129,1.7084;1.5266,.1336,.9082;4.6986,-1.5865,-1.4168;-1.2183,3.8748,-.8284;-.9011,2.4639,-1.8566;3.1207,1.7289,1.9094;6.307,.0232,-.4131;5.52,1.6893,1.2607;1.1862,3.8123,-1.4805;1.038,3.5575,.2674;1.3522,2.1809,-.8091; Optimization Fenoxycarb CONF47 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.4404 1.3753 1.3953 1.3825 1.3504 1.4556 1.2256 1.459 1.3539 1.0106 1.5262 1.0911 1.0913 1.0925 1.0912 1.399 1.3978 1.3912 1.3882 1.3903 1.0838 1.3938 1.0814 1.0838 1.0837 1.395 1.397 1.3964 1.082 1.3911 1.0841 1.5115 1.0925 1.0922 1.393 1.0846 1.3977 1.0846 1.084 1.0938 1.0932 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 120.4403 118.6273 116.4377 121.4112 118.0671 116.6333 111.7918 111.4068 104.8961 111.5126 108.9808 107.9391 114.2555 109.153 107.3276 108.4125 109.5255 107.9994 115.5714 124.5853 119.8166 119.8046 119.4475 120.7159 120.2874 118.9395 120.771 119.7032 121.2706 119.0109 119.4662 119.6822 120.8435 119.9806 119.5678 120.4502 123.5829 115.7754 120.6399 123.9055 111.2903 124.8019 119.0896 120.6206 120.286 119.5587 119.0807 121.3606 107.3735 108.5288 108.6242 111.9277 111.6734 108.613 120.8917 118.9721 120.1351 120.5119 119.3507 120.1374 119.3081 120.3776 120.3142 109.1809 111.0828 111.1289 108.2894 108.3601 108.7157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 38 -81.0893 44.4265 160.9534 154.3835 -27.5077 -86.3452 95.6957 -1.9962 178.4788 -0.6428 179.8858 -176.2467 62.586 -55.3298 72.0936 -49.4559 -166.2654 -84.9609 153.4896 36.6801 -168.285 12.2493 -10.9189 169.6154 64.019 -174.0246 -56.4047 -61.4385 60.5179 178.1378 179.5045 -58.5391 59.0808 179.4474 -1.078 1.2418 -179.2835 -179.9345 1.4993 -1.9007 179.5331 -179.1801 1.8479 -1.2474 179.7806 178.5247 -1.8982 0.5847 -179.8382 0.3277 179.2875 -179.1372 -0.1775 0.9968 -178.5766 179.5955 0.0221 -179.52 -0.2269 -0.0172 179.2759 179.5474 -0.3814 0.0074 -179.9215 -0.0073 179.6198 -179.3028 0.3242 0.027 -179.9727 179.9542 -0.0455 -178.0553 -58.701 62.4746 -59.0502 60.3041 -178.5203 62.9702 -177.6755 -56.4999 0.041 179.9389 -179.5817 0.3161 -0.0509 -179.9488 179.9488 0.0508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00172 0.00299 0.00370 0.00473 0.00563 0.00957 0.01356 0.01501 0.01644 0.01677 0.01756 0.01773 0.01822 0.01855 0.02090 0.02143 0.02225 0.02303 0.02420 0.02483 0.02541 0.02644 0.02836 0.02887 0.02939 0.03136 0.03166 0.03975 0.04311 0.04339 0.04481 0.04642 0.04743 0.06238 0.06948 0.07824 0.08671 0.08958 0.09578 0.09832 0.10665 0.10670 0.11045 0.11143 0.11340 0.11353 0.11503 0.12120 0.12206 0.12259 0.12374 0.12440 0.12958 0.13416 0.15036 0.16509 0.17215 0.17360 0.17954 0.18819 0.19224 0.19367 0.20228 0.20735 0.21091 0.21690 0.22282 0.23282 0.23878 0.24858 0.25827 0.26659 0.27993 0.29786 0.30075 0.31148 0.31745 0.32234 0.32356 0.33087 0.33223 0.33475 0.33611 0.33653 0.33839 0.34254 0.34770 0.34987 0.35212 0.35405 0.35502 0.35685 0.35748 0.35810 0.35887 0.35950 0.36053 0.36483 0.37683 0.39478 0.40159 0.40932 0.43694 0.44698 0.45334 0.45964 0.46447 0.46651 0.46779 0.47642 0.49259 0.51047 0.51448 0.51717 0.77480 1.41742 Angle between quadratic step and forces= 82.13 degrees. 1 2 0.00018932 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.72203 2.59885 2.63667 2.61248 2.55182 2.75061 2.31597 2.75708 2.55842 1.90975 2.88406 2.06193 2.06224 2.06446 2.06206 2.64371 2.64148 2.62903 2.62330 2.62725 2.04813 2.63389 2.04351 2.04814 2.04793 2.63622 2.63989 2.63874 2.04473 2.62883 2.04856 2.85627 2.06461 2.06397 2.63248 2.04965 2.64121 2.04967 2.04849 2.06691 2.06588 2.06281 2.10208 2.07044 2.03222 2.11903 2.06066 2.03564 1.95113 1.94442 1.83078 1.94626 1.90207 1.88389 1.99413 1.90508 1.87322 1.89216 1.91158 1.88495 2.01710 2.17442 2.09119 2.09098 2.08475 2.10689 2.09941 2.07589 2.10785 2.08922 2.11657 2.07713 2.08508 2.08885 2.10912 2.09406 2.08685 2.10225 2.15693 2.02066 2.10556 2.16256 1.94238 2.17820 2.07851 2.10523 2.09939 2.08669 2.07835 2.11814 1.87402 1.89418 1.89585 1.95351 1.94907 1.89565 2.10996 2.07645 2.09675 2.10333 2.08306 2.09679 2.08232 2.10099 2.09988 1.90557 1.93876 1.93957 1.89001 1.89124 1.89745 -1.41528 0.77539 2.80917 2.69450 -0.48010 -1.50701 1.67021 -0.03484 3.11504 -0.01122 3.13960 -3.07608 1.09233 -0.96569 1.25827 -0.86317 -2.90188 -1.48285 2.67890 0.64019 -2.93713 0.21379 -0.19057 2.96035 1.11734 -3.03730 -0.98445 -1.07230 1.05624 3.10909 3.13295 -1.02170 1.03115 3.13195 -0.01881 0.02167 -3.12909 -3.14045 0.02617 -0.03317 3.13344 -3.12728 0.03225 -0.02177 3.13776 3.11584 -0.03313 0.01020 -3.13877 0.00572 3.12916 -3.12653 -0.00310 0.01740 -3.11675 3.13453 0.00039 -3.13322 -0.00396 -0.00030 3.12896 3.13369 -0.00666 0.00013 -3.14022 -0.00013 3.13496 -3.12942 0.00566 0.00047 -3.14112 3.14079 -0.00079 -3.10765 -1.02453 1.09039 -1.03062 1.05251 -3.11577 1.09904 -3.10102 -0.98611 0.00072 3.14053 -3.13429 0.00552 -0.00089 -3.14070 3.14070 0.00089 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -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 0.00005 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -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 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00000 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00006 0.00005 -0.00003 -0.00001 0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00006 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00005 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00003 -0.00002 -0.00007 -0.00002 -0.00001 0.00003 0.00002 -0.00009 -0.00007 0.00019 0.00021 0.00021 -0.00003 -0.00009 -0.00008 -0.00020 -0.00025 -0.00025 -0.00016 -0.00014 0.00001 0.00002 -0.00006 -0.00003 -0.00002 -0.00007 -0.00004 -0.00003 -0.00006 -0.00003 -0.00002 -0.00005 -0.00003 -0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 0.00002 0.00004 0.00001 0.00003 -0.00000 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00004 0.00003 0.00005 0.00002 0.00001 0.00001 0.00000 0.00038 0.00031 0.00035 0.00035 0.00029 0.00033 0.00039 0.00032 0.00036 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00000 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00006 0.00005 -0.00003 -0.00001 0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00006 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00005 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00003 -0.00002 -0.00007 -0.00002 -0.00001 0.00003 0.00002 -0.00009 -0.00007 0.00019 0.00021 0.00021 -0.00003 -0.00009 -0.00008 -0.00020 -0.00025 -0.00025 -0.00016 -0.00014 0.00001 0.00002 -0.00006 -0.00003 -0.00002 -0.00007 -0.00004 -0.00003 -0.00006 -0.00003 -0.00002 -0.00005 -0.00003 -0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 0.00002 0.00004 0.00001 0.00003 -0.00000 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00004 0.00003 0.00005 0.00002 0.00001 0.00001 0.00000 0.00038 0.00031 0.00035 0.00035 0.00029 0.00033 0.00039 0.00032 0.00036 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 2.72203 2.59886 2.63668 2.61248 2.55180 2.75061 2.31599 2.75709 2.55845 1.90974 2.88407 2.06193 2.06224 2.06446 2.06206 2.64372 2.64149 2.62904 2.62331 2.62726 2.04813 2.63390 2.04351 2.04814 2.04793 2.63623 2.63990 2.63875 2.04473 2.62884 2.04857 2.85626 2.06462 2.06397 2.63248 2.04965 2.64123 2.04967 2.04849 2.06692 2.06588 2.06281 2.10214 2.07048 2.03219 2.11901 2.06069 2.03567 1.95115 1.94442 1.83077 1.94625 1.90207 1.88389 1.99411 1.90508 1.87322 1.89221 1.91156 1.88494 2.01710 2.17443 2.09119 2.09097 2.08477 2.10688 2.09941 2.07588 2.10785 2.08922 2.11657 2.07713 2.08508 2.08884 2.10912 2.09406 2.08686 2.10224 2.15694 2.02065 2.10556 2.16256 1.94239 2.17820 2.07850 2.10524 2.09938 2.08670 2.07835 2.11814 1.87403 1.89417 1.89583 1.95350 1.94909 1.89567 2.10997 2.07646 2.09674 2.10333 2.08306 2.09679 2.08232 2.10099 2.09988 1.90554 1.93873 1.93962 1.88998 1.89125 1.89746 -1.41524 0.77543 2.80920 2.69448 -0.48016 -1.50703 1.67019 -0.03481 3.11506 -0.01131 3.13953 -3.07589 1.09254 -0.96548 1.25824 -0.86326 -2.90196 -1.48305 2.67864 0.63994 -2.93729 0.21365 -0.19057 2.96037 1.11728 -3.03733 -0.98447 -1.07237 1.05620 3.10906 3.13289 -1.02173 1.03113 3.13190 -0.01885 0.02167 -3.12908 -3.14043 0.02620 -0.03319 3.13343 -3.12727 0.03225 -0.02177 3.13775 3.11580 -0.03314 0.01018 -3.13877 0.00573 3.12919 -3.12653 -0.00308 0.01743 -3.11674 3.13456 0.00038 -3.13325 -0.00400 -0.00032 3.12893 3.13370 -0.00664 0.00013 -3.14021 -0.00010 3.13500 -3.12939 0.00571 0.00050 -3.14110 3.14080 -0.00079 -3.10727 -1.02421 1.09074 -1.03027 1.05279 -3.11544 1.09942 -3.10070 -0.98575 0.00071 3.14053 -3.13432 0.00550 -0.00091 -3.14072 3.14069 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.000724 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.110394e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.4404 1.3753 1.3953 1.3825 1.3504 1.4556 1.2256 1.459 1.3539 1.0106 1.5262 1.0911 1.0913 1.0925 1.0912 1.399 1.3978 1.3912 1.3882 1.3903 1.0838 1.3938 1.0814 1.0838 1.0837 1.395 1.397 1.3964 1.082 1.3911 1.0841 1.5115 1.0925 1.0922 1.393 1.0846 1.3977 1.0846 1.084 1.0938 1.0932 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 120.4403 118.6273 116.4377 121.4112 118.0671 116.6333 111.7918 111.4068 104.8961 111.5126 108.9808 107.9391 114.2555 109.153 107.3276 108.4125 109.5255 107.9994 115.5714 124.5853 119.8166 119.8046 119.4475 120.7159 120.2874 118.9395 120.771 119.7032 121.2706 119.0109 119.4662 119.6822 120.8435 119.9806 119.5678 120.4502 123.5829 115.7754 120.6399 123.9055 111.2903 124.8019 119.0896 120.6206 120.286 119.5587 119.0807 121.3606 107.3735 108.5288 108.6242 111.9277 111.6734 108.613 120.8917 118.9721 120.1351 120.5119 119.3507 120.1374 119.3081 120.3776 120.3142 109.1809 111.0828 111.1289 108.2894 108.3601 108.7157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 -81.0893 44.4265 160.9534 154.3835 -27.5077 -86.3452 95.6957 -1.9962 178.4788 -0.6428 179.8858 -176.2467 62.586 -55.3298 72.0936 -49.4559 -166.2654 -84.9609 153.4896 36.6801 -168.285 12.2493 -10.9189 169.6154 64.019 -174.0246 -56.4047 -61.4385 60.5179 178.1378 179.5045 -58.5391 59.0808 179.4474 -1.078 1.2418 -179.2835 -179.9345 1.4993 -1.9007 179.5331 -179.1801 1.8479 -1.2474 179.7806 178.5247 -1.8982 0.5847 -179.8382 0.3277 179.2875 -179.1372 -0.1775 0.9968 -178.5766 179.5955 0.0221 -179.52 -0.2269 -0.0172 179.2759 179.5474 -0.3814 0.0074 -179.9215 -0.0073 179.6198 -179.3028 0.3242 0.027 -179.9727 179.9542 -0.0455 -178.0553 -58.701 62.4746 -59.0502 60.3041 -178.5203 62.9702 -177.6755 -56.4999 0.041 179.9389 -179.5817 0.3161 -0.0509 -179.9488 179.9488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 80 80 1812.6222314369 41 41 41 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 -0.0442838565 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.547283 0.000000 4.570457 5.179890 0.000000 4.286364 6.641993 2.274167 0.000000 3.012743 5.984734 2.232499 2.286682 0.000000 1.440438 6.459161 4.265425 3.332668 2.507452 0.000000 2.456890 6.845431 3.603517 2.833924 1.458982 1.526181 0.000000 1.375253 4.175364 4.023587 4.289083 3.116895 2.444065 3.194355 0.000000 4.152420 1.395264 4.396115 5.621752 4.811478 5.088366 5.539338 2.780213 0.000000 2.347210 3.677901 4.721054 5.460006 3.961106 3.646809 4.181489 1.398990 2.402351 0.000000 2.455112 3.680074 3.445466 3.713555 3.269125 2.955101 3.658187 1.397813 2.409035 2.419862 0.000000 3.635250 2.410791 4.890401 6.039371 4.739277 4.826554 5.269985 2.419076 1.391224 1.390283 2.795340 0.000000 3.704150 2.403806 3.660230 4.516032 4.168270 4.326156 4.859420 2.413981 1.388189 2.784354 1.393794 2.415678 0.000000 6.339056 1.382464 5.078278 6.897310 6.193530 7.151907 7.263803 4.997827 2.388783 4.460998 4.519045 3.209472 3.276133 0.000000 3.814078 5.874427 1.350368 1.225559 1.353859 3.174159 2.453666 3.648039 4.846542 4.626698 3.242772 5.153023 3.947622 6.025658 0.000000 6.100764 2.447626 4.207573 6.263057 5.396187 6.777460 6.605323 4.871914 2.823600 4.405987 4.501985 3.402374 3.508734 1.395029 5.270213 0.000000 7.698797 2.354214 6.281508 8.136214 7.552862 8.524726 8.651216 6.344415 3.637275 5.758416 5.813448 4.436605 4.497125 1.396968 7.309400 2.425698 0.000000 5.723580 5.498470 1.455558 2.697319 3.574668 5.339916 4.827143 5.075268 4.979606 5.817331 4.170327 5.781379 4.107893 5.304026 2.385866 4.564223 6.310387 0.000000 7.316175 3.699146 4.833782 7.046807 6.221924 7.902531 7.535186 6.156293 4.218440 5.682399 5.796497 4.721190 4.841550 2.406250 6.040654 1.396361 2.785919 5.027224 0.000000 8.682402 3.637686 6.705603 8.741871 8.150287 9.431752 9.367164 7.366739 4.795977 6.775998 6.855975 5.506629 5.592708 2.409168 7.870742 2.794207 1.391117 6.643155 2.408365 0.000000 8.523785 4.170086 6.082229 8.261812 7.573629 9.164782 8.878877 7.295356 5.038300 6.752675 6.857914 5.633027 5.744298 2.789906 7.319461 2.426479 2.421369 6.076601 1.393048 1.397671 0.000000 6.619409 5.078573 2.391036 4.173528 4.611644 6.491268 5.985354 5.747307 4.924852 6.189118 4.853915 5.829398 4.371783 4.546231 3.648889 3.743923 5.338972 1.511472 3.898653 5.440688 4.795200 0.000000 2.100646 6.321843 4.078744 2.839348 2.808498 1.091125 2.177406 2.673185 5.013232 4.043984 2.650580 5.038379 4.007297 7.062756 2.986931 6.784560 8.391463 4.905928 7.931895 9.332056 9.137056 6.137921 0.000000 2.018405 7.396945 5.304101 4.146327 3.425259 1.091290 2.145590 3.275279 6.011876 4.363417 3.904800 5.637484 5.290891 8.154351 4.140618 7.815451 9.522801 6.358461 8.950396 10.461997 10.214141 7.555933 1.764929 0.000000 3.377834 7.746033 3.977178 2.657497 2.089974 2.139150 1.092465 4.167190 6.467216 5.241756 4.442738 6.305429 5.653815 8.136437 2.686156 7.443886 9.506391 5.022760 8.307596 10.183270 9.651324 6.323407 2.495652 2.445137 0.000000 2.684777 7.245216 4.294726 3.846862 2.065831 2.152474 1.091193 3.554281 5.935486 4.252009 4.328301 5.424465 5.478108 7.618678 3.310061 6.899273 9.010990 5.630837 7.779415 9.687778 9.145163 6.661255 3.069810 2.464896 1.766610 0.000000 2.534015 4.563027 5.464183 6.124903 4.371526 3.905125 4.375427 2.144585 3.391522 1.083826 3.395179 2.156240 3.868067 5.268793 5.267222 5.141959 6.521503 6.674793 6.325610 7.480813 7.404538 7.066087 4.530280 4.425942 5.452987 4.181482 0.000000 2.747786 4.540418 3.371039 3.035887 3.222596 2.721939 3.482117 2.166223 3.381805 3.408666 1.081381 3.876549 2.138687 5.328146 2.917752 5.263415 6.576742 3.909497 6.481833 7.577760 7.545548 4.855328 2.049122 3.633990 4.038917 4.352466 4.298404 0.000000 4.503343 2.635431 5.723856 7.034013 5.591910 5.764046 6.134672 3.406452 2.145584 2.157002 3.879092 1.083829 3.392955 3.238506 6.081245 3.511641 4.276335 6.616512 4.691233 5.282864 5.464979 6.490559 6.063218 6.519478 7.197853 6.154354 2.500452 4.960209 0.000000 4.602032 2.623325 3.758311 4.581915 4.717788 5.011461 5.501639 3.400213 2.141546 3.867976 2.155945 3.392555 1.083718 3.353573 4.188938 3.691177 4.385871 3.802266 4.902482 5.439571 5.665222 3.972378 4.499488 5.983273 6.164928 6.237953 4.951720 2.467482 4.278806 0.000000 3.051947 5.435133 2.333278 3.146279 1.010597 3.012364 2.130117 2.910607 4.306390 3.414772 3.247352 4.092452 3.941515 5.551806 2.020127 4.684906 6.914608 3.784089 5.494298 7.473872 6.865565 4.522285 3.450479 3.943685 2.960515 2.344260 3.776260 3.520189 4.836642 4.608844 0.000000 5.163290 2.719822 3.359181 5.379743 4.340605 5.784871 5.543341 4.015840 2.522959 3.659580 3.755165 2.925321 3.025199 2.157444 4.322263 1.082024 3.408137 3.989536 2.155119 3.876181 3.405408 3.477323 5.856832 6.822713 6.393281 5.821538 4.389921 4.512298 3.249798 3.406802 3.605960 0.000000 8.085459 2.542498 7.051880 8.749392 8.252855 8.971555 9.259545 6.714846 3.935419 6.119931 6.149611 4.762454 4.793096 2.144481 7.997998 3.399227 1.084053 7.036945 3.869806 2.163336 3.411423 6.146952 8.785211 9.929331 10.125329 9.649102 6.888163 6.903316 4.569163 4.624751 7.657013 4.292510 0.000000 6.358675 6.589253 2.079186 2.699267 3.911965 5.764333 5.079421 5.888324 6.044843 6.709286 5.051151 6.783775 5.138826 6.354467 2.675965 5.540880 7.324444 1.092546 5.861571 7.559646 6.896840 2.170612 5.325430 6.706444 5.054490 5.886146 7.505422 4.656114 7.622942 4.833530 4.277985 4.954462 8.073479 0.000000 5.556058 5.320483 2.080140 2.611864 3.880927 5.156845 4.940426 4.878496 4.784470 5.753823 3.765147 5.719356 3.703047 5.351429 2.626079 4.877855 6.339944 1.092207 5.528957 6.844711 6.490082 2.167217 4.531387 6.149948 5.120631 5.861019 6.690379 3.330773 6.635521 3.220764 4.201883 4.355248 6.925013 1.774346 0.000000 7.440037 4.583340 4.603783 6.874666 5.970761 7.906418 7.334707 6.408576 4.868650 6.005377 6.132123 5.238375 5.366196 3.385231 5.827863 2.143236 3.870502 4.868199 1.084626 3.394888 2.152696 3.760434 8.001555 8.945182 8.045772 7.518631 6.568919 6.752058 5.254937 5.477414 5.236673 2.467466 4.954327 5.561204 5.558572 0.000000 9.714046 4.495884 7.730429 9.749604 9.225712 10.479893 10.443195 8.383696 5.744840 7.769785 7.845129 6.462938 6.542611 3.389698 8.911655 3.878824 2.142612 7.575495 3.394186 1.084637 2.156891 6.314396 10.353137 11.506186 11.253394 10.770612 8.461216 8.550987 6.174732 6.320556 8.557474 4.960796 2.487000 8.463811 7.745745 4.296054 0.000000 9.458670 5.253873 6.748084 8.971104 8.302592 10.047191 9.651689 8.269957 6.101527 7.731918 7.846264 6.652659 6.770724 3.873918 8.029434 3.408429 3.403458 6.672996 2.154750 2.158246 1.084012 5.299695 10.036549 11.100489 10.382975 9.887818 8.339331 8.498137 6.449645 6.662504 7.593905 4.300139 4.309814 7.385404 7.179643 2.485763 2.489387 0.000000 7.542972 5.684541 3.343727 4.799753 5.574193 7.353148 6.900943 6.658512 5.690244 7.143995 5.642537 6.717683 5.079762 5.124887 4.492316 4.485148 5.707029 2.137095 4.500169 5.712885 5.149481 1.093761 6.890747 8.400967 7.150094 7.638189 8.063003 5.540662 7.372588 4.485252 5.568660 4.399416 6.441149 2.492088 2.513234 4.424335 6.459037 5.550043 0.000000 6.987146 5.567322 2.640173 4.619275 4.721552 6.873497 6.160510 6.176646 5.422009 6.491020 5.481096 6.150383 5.057705 4.847394 3.940353 3.796510 5.612395 2.160656 3.649585 5.505361 4.609635 1.093215 6.668132 7.926631 6.501792 6.700017 7.261700 5.575344 6.704942 4.822044 4.515244 3.517426 6.534262 2.528247 3.076836 3.221446 6.380911 4.956279 1.772542 0.000000 6.302103 4.027070 2.670730 4.575154 4.730426 6.400415 6.077090 5.262775 4.013891 5.547129 4.355168 5.003595 3.622252 3.477046 3.928579 2.804246 4.284196 2.160002 3.144319 4.507422 4.016660 1.091594 6.072006 7.487974 6.576169 6.714925 6.467408 4.545532 5.611768 3.221447 4.488819 2.677839 5.075503 3.078462 2.500900 3.274507 5.418685 4.679334 1.772017 1.775534 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1521,-2.0409,.2754;2.2474,-1.6667,-.9401;-1.1491,2.0669,.2238;-3.205,2.1215,-.7468;-2.7928,.835,1.0982;-4.1074,-.9979,.0028;-4.0562,.1065,1.055;-1.8322,-1.8867,-.0786;.8864,-1.7326,-.6401;-.9145,-2.6267,.6747;-1.382,-1.0904,-1.1356;.4449,-2.5533,.3929;-.0171,-1.0087,-1.406;3.0366,-.7704,-.2437;-2.4456,1.7039,.1198;2.5407,.1068,.721;4.3953,-.7773,-.5685;-.6551,3.0004,-.7777;3.4218,.981,1.3608;5.2599,.1,.0779;4.7792,.9847,1.0473;.8233,3.1906,-.5272;-3.9829,-.5971,-1.0043;-5.0807,-1.4892,.0511;-4.8687,.8095,.8572;-4.2167,-.3247,2.0444;-1.2804,-3.2484,1.4836;-2.0714,-.5147,-1.7378;1.1648,-3.1138,.978;.347,-.3771,-2.2079;-2.0389,.4472,1.6482;1.4864,.12,.964;4.7531,-1.4686,-1.3229;-1.2089,3.9374,-.6822;-.8458,2.5822,-1.7685;3.0332,1.6665,2.1061;6.3141,.0921,-.1772;5.4556,1.6675,1.5485;1.2189,3.9157,-1.2441;1.0055,3.5709,.4814;1.3673,2.2524,-.6514; 0.4477003 0.1888069 0.1483191 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= 598 RedAO= T EigKep= 1.42D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 8.19D-07 NBFU= 597 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.25193984535 -1015.25193985 1 1.011025989736e+03 -5.993631228061e+03 2.154773625471e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12695 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= 800000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.14D-14 1.00D-09 XBig12= 2.75D+02 6.82D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.14D-14 1.00D-09 XBig12= 4.22D+01 9.50D-01. 123 vectors produced by pass 2 Test12= 4.14D-14 1.00D-09 XBig12= 3.39D-01 7.17D-02. 123 vectors produced by pass 3 Test12= 4.14D-14 1.00D-09 XBig12= 1.13D-03 3.02D-03. 123 vectors produced by pass 4 Test12= 4.14D-14 1.00D-09 XBig12= 2.22D-06 8.38D-05. 111 vectors produced by pass 5 Test12= 4.14D-14 1.00D-09 XBig12= 3.13D-09 2.77D-06. 34 vectors produced by pass 6 Test12= 4.14D-14 1.00D-09 XBig12= 4.07D-12 1.44D-07. 3 vectors produced by pass 7 Test12= 4.14D-14 1.00D-09 XBig12= 5.77D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 763 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.561 17.738 264.662 -6.133 -5.729 254.948 389.289 11.559 290.742 -7.564 -7.702 301.588 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81261.400S 2024-09-21T05:11:18.000 -19.16588 -19.16568 -19.15534 -19.10612 -14.34145 -10.32554 -10.24183 -10.24088 -10.23238 -10.22510 -10.22374 -10.20997 -10.18245 -10.18244 -10.17974 -10.17849 -10.17837 -10.17832 -10.17484 -10.17421 -10.17063 -10.15822 -1.11331 -1.08221 -1.06662 -1.02150 -0.93601 -0.86925 -0.85504 -0.78702 -0.77025 -0.76172 -0.75405 -0.74976 -0.72259 -0.67191 -0.63646 -0.63202 -0.61600 -0.61162 -0.58959 -0.57886 -0.56126 -0.55245 -0.53260 -0.50967 -0.50110 -0.49885 -0.48572 -0.47848 -0.47428 -0.46732 -0.45337 -0.44520 -0.43634 -0.43307 -0.43026 -0.42443 -0.42063 -0.41204 -0.40403 -0.39678 -0.38922 -0.38659 -0.38356 -0.37017 -0.36645 -0.36438 -0.35690 -0.34911 -0.33774 -0.33360 -0.31852 -0.30945 -0.29620 -0.27425 -0.26824 -0.26090 -0.23505 -0.22596 -0.03034 -0.01430 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0.43517 0.44053 0.44139 0.45333 0.46150 0.47430 0.48653 0.49746 0.50809 0.52202 0.52823 0.53074 0.53852 0.53980 0.54369 0.55087 0.55229 0.56031 0.56633 0.57244 0.57846 0.57980 0.58667 0.59195 0.59591 0.60342 0.60614 0.61378 0.62187 0.62510 0.62835 0.63238 0.64120 0.65195 0.65556 0.65957 0.66887 0.67048 0.67542 0.68190 0.68856 0.68917 0.69620 0.69885 0.70595 0.71038 0.71473 0.71909 0.72136 0.72461 0.72788 0.73381 0.73766 0.74393 0.74681 0.74764 0.75072 0.75316 0.75710 0.76919 0.77404 0.77892 0.78818 0.79288 0.79755 0.80511 0.81817 0.82136 0.83592 0.83835 0.84967 0.85530 0.85648 0.86503 0.87313 0.88069 0.88845 0.89264 0.90247 0.90594 0.92074 0.93553 0.94234 0.94706 0.96197 0.97456 0.98978 0.99572 0.99779 1.01406 1.01910 1.02512 1.03353 1.03822 1.04640 1.05771 1.06294 1.07362 1.07576 1.08072 1.08753 1.09322 1.10353 1.10919 1.12188 1.12748 1.13561 1.14510 1.15365 1.15949 1.16990 1.18107 1.18671 1.19818 1.20349 1.23284 1.24051 1.25143 1.25242 1.27277 1.28270 1.29275 1.30116 1.31343 1.32833 1.34363 1.35989 1.36782 1.37807 1.38490 1.40514 1.43362 1.44687 1.47552 1.48042 1.48716 1.51013 1.51037 1.51593 1.51992 1.53095 1.53260 1.54245 1.55464 1.56485 1.56853 1.57368 1.57753 1.58211 1.58457 1.59225 1.60455 1.60936 1.62146 1.62610 1.63589 1.63980 1.64138 1.64917 1.65564 1.66394 1.67165 1.67835 1.68652 1.69383 1.69534 1.70088 1.71072 1.72275 1.73296 1.73672 1.74901 1.75200 1.75950 1.77006 1.77202 1.78176 1.78714 1.78957 1.80611 1.82127 1.82958 1.83540 1.85817 1.86294 1.87579 1.87840 1.90121 1.90730 1.91319 1.91885 1.92529 1.93141 1.93735 1.94438 1.95644 1.96363 1.97127 1.97408 1.97855 1.98922 1.99084 2.00666 2.01417 2.02560 2.03231 2.04356 2.06357 2.07300 2.08239 2.09213 2.09606 2.10068 2.11651 2.12587 2.12713 2.13164 2.14398 2.16012 2.20524 2.20718 2.22051 2.23872 2.24502 2.27381 2.27842 2.28120 2.32896 2.33288 2.34399 2.35186 2.36288 2.39663 2.40820 2.41355 2.42712 2.44561 2.45466 2.46226 2.47446 2.49297 2.50247 2.50687 2.52759 2.54140 2.55536 2.58991 2.60178 2.60918 2.63004 2.63674 2.64004 2.64710 2.65459 2.66977 2.67380 2.67908 2.69076 2.69957 2.70575 2.71057 2.71415 2.72427 2.73546 2.74596 2.75046 2.75950 2.76478 2.77318 2.77785 2.79043 2.79514 2.80006 2.80974 2.81645 2.82804 2.84345 2.85409 2.85465 2.85883 2.86418 2.87077 2.89152 2.90568 2.92173 2.92943 2.93359 2.93910 2.94728 2.95103 2.95759 2.96610 2.97927 3.01144 3.04206 3.05107 3.06296 3.08736 3.10007 3.10409 3.10924 3.12496 3.13141 3.15575 3.17284 3.17710 3.20848 3.22748 3.23882 3.26555 3.29499 3.30807 3.33166 3.34178 3.36320 3.37856 3.38070 3.39970 3.41344 3.42572 3.48295 3.52011 3.53520 3.54248 3.60933 3.62554 3.63794 3.66982 3.68246 3.69348 3.74814 3.81147 3.82827 3.83836 3.84647 3.86178 3.88033 3.98971 4.00017 4.00881 4.03512 4.05889 4.06980 4.12627 4.13391 4.14897 4.15454 4.16620 4.17439 4.21413 4.25676 4.26932 4.28331 4.83362 4.84716 4.85055 4.92243 5.07895 5.10460 5.10989 5.16109 5.23602 5.38656 5.42541 5.44970 5.71246 5.77333 5.88174 5.89810 23.61155 23.63719 23.84583 23.86451 23.87029 23.91022 23.94105 23.94358 23.97825 23.98562 23.99764 24.05921 24.07450 24.10018 24.10936 24.19333 24.19639 35.62073 49.92510 49.97061 49.99574 50.03163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.154097 -0.069651 -0.114596 -0.434234 -0.185360 -0.141034 -0.217717 -0.208126 -0.366844 -0.445695 0.166042 0.171497 0.050921 -0.628400 0.058054 0.619084 -0.199113 -0.075034 -0.333845 -0.225566 -0.138178 -0.545281 0.186039 0.186998 0.192021 0.184436 0.162799 0.170213 0.164651 0.169886 0.300827 0.198918 0.156400 0.181430 0.179248 0.158887 0.161933 0.155103 0.165388 0.162828 0.179169 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C C C C C C C C C C -0.154097 -0.069651 -0.114596 -0.434234 0.115467 0.232003 0.158740 -0.208126 -0.366844 -0.282896 0.336255 0.336147 0.220807 -0.628400 0.058054 0.818002 -0.042714 0.285645 -0.174958 -0.063633 0.016925 -0.037896 0.00000 8.45696643e-03 3.24803867e-01 9.09905737e-01 3.71561408e+02 1.77376128e+01 2.64662137e+02 -6.13305547e+00 -5.72866982e+00 2.54947503e+02 -7.9269 -0.0008 -0.0005 0.0005 3.8171 7.0890 16.2990 21.0146 35.0431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9802 20.9255 35.0202 43.5861 45.6249 72.8553 79.5559 86.6525 100.9483 135.5711 169.6729 175.9357 201.7438 248.2622 269.0884 280.1795 291.1118 347.2762 362.9621 372.4407 394.7543 424.1251 432.8131 446.7497 483.2624 504.8106 512.0889 515.8066 546.2098 555.7328 611.6589 625.7838 648.1725 702.1211 708.7301 728.1806 760.5141 764.2673 784.8391 802.0489 824.3811 832.0788 836.9690 868.2583 873.4471 880.6687 884.7037 905.6479 912.8520 960.5898 977.3484 984.1984 999.1303 1006.6844 1010.2444 1024.9596 1039.7857 1042.3161 1043.6055 1101.9124 1118.4205 1128.3432 1137.5257 1156.4416 1173.7922 1176.0950 1179.2139 1187.1522 1209.4912 1212.2976 1245.2812 1256.0319 1292.1022 1304.0654 1312.8446 1316.5739 1326.6803 1332.3956 1349.5906 1394.2552 1399.6968 1405.1007 1425.9689 1441.4866 1465.4845 1474.2571 1480.8460 1484.6030 1503.3053 1507.4839 1509.5906 1524.4024 1541.6214 1621.7874 1624.0297 1629.9501 1642.9976 1694.5593 3034.6761 3051.4142 3063.6347 3074.2582 3091.4054 3102.3557 3110.9551 3119.5345 3124.7447 3165.6726 3173.2684 3181.3113 3184.7682 3187.5847 3192.3323 3195.3430 3203.6876 3208.7189 3610.6025 4.8514 5.5758 4.0650 4.3041 4.9567 3.8279 4.3192 3.7762 3.6506 3.4591 3.6679 4.8574 4.3561 4.5292 4.3983 1.1904 4.7093 3.6034 5.1316 3.3000 5.2666 2.9909 3.1216 4.0327 3.2614 3.1418 2.8221 1.3016 3.1092 3.6129 3.4922 6.3730 6.9506 2.1594 4.5469 4.3972 3.8654 1.7053 7.3754 4.4439 1.2603 1.1226 1.2404 2.0474 2.9337 2.5293 5.3028 1.4381 3.0134 1.3843 1.3406 1.3501 1.2758 2.8767 5.9624 2.6218 3.0870 2.1836 3.8419 1.5001 2.0056 1.4443 2.1932 4.2863 1.5318 1.1564 1.2268 1.2296 2.4994 3.0696 3.6165 2.6850 1.4301 1.0944 1.9021 1.3196 2.6993 2.0592 1.9070 1.2527 1.2697 1.2991 1.3508 3.2368 1.1078 1.0396 2.2773 1.0521 1.0903 1.1117 2.1435 2.4392 1.7827 6.0774 6.6918 6.0441 6.1970 9.6329 1.0358 1.0575 1.0610 1.0590 1.1071 1.1022 1.1065 1.1050 1.1075 1.0863 1.0897 1.0890 1.0931 1.0905 1.0972 1.0959 1.0935 1.0935 1.0779 0.0007 0.0014 0.0029 0.0048 0.0061 0.0120 0.0161 0.0167 0.0219 0.0375 0.0622 0.0886 0.1045 0.1645 0.1876 0.0551 0.2351 0.2560 0.3983 0.2697 0.4835 0.3170 0.3445 0.4742 0.4488 0.4717 0.4360 0.2040 0.5465 0.6574 0.7698 1.4704 1.7205 0.6272 1.3456 1.3737 1.3172 0.5869 2.6767 1.6843 0.5047 0.4579 0.5119 0.9094 1.3187 1.1558 2.4454 0.6949 1.4795 0.7526 0.7545 0.7705 0.7504 1.7176 3.5853 1.6228 1.9664 1.3977 2.4653 1.0731 1.4781 1.0834 1.6721 3.3774 1.2435 0.9425 1.0051 1.0210 2.1542 2.6579 3.3043 2.4957 1.4067 1.0965 1.9316 1.3477 2.7992 2.1538 2.0465 1.4348 1.4656 1.5111 1.6183 3.9626 1.4017 1.3312 2.9424 1.3662 1.4517 1.4885 2.8780 3.3396 2.4963 9.4179 10.3987 9.4608 9.8562 16.2974 5.6201 5.8013 5.8673 5.8970 6.2335 6.2503 6.3092 6.3357 6.3711 6.4141 6.4648 6.4935 6.5320 6.5285 6.5881 6.5927 6.6125 6.6332 8.2791 0.6008 0.2621 0.3914 0.9650 4.0941 3.0189 1.3218 1.0993 9.2031 8.9913 7.5508 3.7544 1.5436 5.1602 9.8966 0.8288 2.9175 18.2973 14.3602 3.3687 3.8024 0.0303 1.3906 10.1712 12.8061 6.4936 20.1311 237.3534 1.9594 10.7746 16.0549 6.7116 1.3385 42.5455 14.8205 7.3654 16.1995 117.8944 40.2838 13.7108 1.0771 1.0381 0.2271 107.8256 38.8741 36.3918 46.4763 10.8361 27.2661 1.1493 0.1498 0.0346 0.1348 40.2338 0.8184 11.2726 164.1415 15.2075 125.8204 17.5435 23.2871 35.9895 1.0388 116.4715 7.2474 21.7367 20.2424 72.5459 34.9768 583.4089 589.4936 305.7863 41.0815 2.0863 56.3061 10.9630 22.9431 76.2619 15.0670 2.5789 9.6572 6.5315 22.2279 2.5543 21.4652 10.8086 0.6117 4.0392 18.4553 21.9076 334.6575 281.1707 436.4713 49.8325 16.8316 36.7191 49.9483 737.8793 18.0302 31.6751 23.7900 54.0634 9.6775 34.3863 14.5250 50.4260 31.2863 0.9885 11.8923 9.4135 22.8956 4.1175 12.8297 2.5225 0.8574 2.3092 89.3759 -0.01 0.02 -0.01 0.04 -0.15 0.12 -0.04 0.05 0.06 0.02 0.03 -0.07 -0.08 0.03 -0.05 -0.00 0.00 -0.09 -0.07 0.03 -0.11 0.01 -0.01 0.02 0.03 -0.10 0.08 -0.04 -0.09 -0.00 0.06 0.03 0.07 -0.03 -0.13 0.03 0.07 -0.02 0.11 0.02 -0.06 0.02 -0.03 0.04 -0.02 0.03 -0.06 0.02 0.00 0.01 -0.08 0.02 0.06 0.09 0.02 0.02 -0.08 -0.01 0.09 -0.17 -0.00 0.10 -0.17 -0.00 0.09 0.20 0.04 -0.02 -0.09 0.00 -0.01 -0.12 -0.06 0.02 -0.17 -0.13 0.05 -0.11 -0.09 -0.12 -0.05 0.11 0.10 0.09 -0.07 -0.20 0.02 0.12 0.01 0.15 -0.11 0.04 0.00 0.05 -0.12 0.09 -0.01 0.01 -0.08 -0.01 0.05 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18 0.725 1.581 1.179 19 0.737 1.549 1.109 20 0.744 1.529 1.070 21 0.762 1.481 0.982 22 0.786 1.418 0.878 23 0.794 1.399 0.850 24 0.806 1.368 0.806 25 0.839 1.287 0.701 26 0.860 1.239 0.646 27 0.867 1.223 0.629 28 0.871 1.215 0.620 29 0.901 1.148 0.552 30 0.911 1.127 0.532 31 0.971 1.007 0.430 0.110535e+25 24.043500 55.362205 0.694297e+09 8.841545 20.358410 0.100000e+01 0.000000 0.000000 0.205394e+09 8.312588 19.140441 0.775116e+07 6.889367 15.863353 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0215 0.8256 2.3127 2.4558 -124.1430 -135.6082 -126.3644 11.8085 -6.4092 -1.5930 4.5622 -6.9030 2.3408 11.8085 -6.4092 -1.5930 -21.6844 37.9872 2.5311 28.8968 -21.3782 24.7018 -19.2034 6.7338 16.9313 -2.4584 -5947.7959 -2527.0985 -684.0106 191.5778 -173.9154 -3.7198 -61.0360 -37.5451 -11.5479 -1690.7699 -1232.9352 -535.6942 109.8700 -10.4119 32.7670 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1015.2519398 2.796E-9 4.345E-6 0.3339335 0.3543237 -1014.8976161 -1014.8966719 -1014.9702785 3.0769771,-5.3197716,2.2427945,8.4435588,-5.2601036,-1.1227346 C01 [X(C17H19N1O4)] 0.0442679 0.3709951 0.891011 -2.4540985 0.391892 0.3237438 0.1588812 -0.6774892 0.0058876 0.2562159 -0.0135337 -0.4766682 -2.3992225 -0.8095135 -0.200785 -0.9359857 -0.9596816 -0.2946841 -0.3181728 -0.345516 -0.5600398 -1.8841924 -0.7380829 0.335651 -0.5983811 -0.9365724 0.3711087 0.243788 0.3791611 -0.7508563 -1.2645803 0.174921 -0.4426317 0.1339635 -0.8486642 0.3619985 -0.4466238 0.4334639 -1.1668787 -0.7658594 -0.3634432 0.224575 -0.1943522 -1.0563539 0.2388511 0.3264222 0.5364941 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1413,-2.0368,.5088;2.2088,-1.7522,-.9291;-1.1294,2.053,.1698;-3.2208,2.0679,-.7234;-2.7421,.8757,1.1683;-4.1032,-1.0044,.2195;-4.0084,.1522,1.2107;-1.8354,-1.9075,.0973;.8601,-1.7958,-.5745;-.8918,-2.6124,.8522;-1.4237,-1.1687,-1.0156;.4561,-2.5603,.5154;-.0699,-1.1077,-1.3417;3.0268,-.8253,-.3103;-2.43,1.6916,.134;2.5708,.1027,.6262;4.372,-.8556,-.6859;-.6713,2.9315,-.8966;3.4784,1.0041,1.1861;5.2634,.0494,-.1188;4.8228,.985,.8214;.8161,3.1269,-.7127;-4.0162,-.6564,-.8109;-5.0753,-1.4878,.3301;-4.8258,.8482,1.0082;-4.1322,-.2269,2.2265;-1.2283,-3.19,1.7053;-2.1339,-.6212,-1.62;1.1961,-3.0936,1.1008;.2651,-.5199,-2.1882;-1.9689,.5129,1.7084;1.5266,.1336,.9082;4.6986,-1.5865,-1.4168;-1.2183,3.8748,-.8284;-.9011,2.4639,-1.8566;3.1207,1.7289,1.9094;6.307,.0232,-.4131;5.52,1.6893,1.2607;1.1862,3.8123,-1.4805;1.038,3.5575,.2674;1.3522,2.1809,-.8091; Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1413,-2.0368,.5088;2.2088,-1.7522,-.9291;-1.1294,2.053,.1698;-3.2208,2.0679,-.7234;-2.7421,.8757,1.1683;-4.1032,-1.0044,.2195;-4.0084,.1522,1.2107;-1.8354,-1.9075,.0973;.8601,-1.7958,-.5745;-.8918,-2.6124,.8522;-1.4237,-1.1687,-1.0156;.4561,-2.5603,.5154;-.0699,-1.1077,-1.3417;3.0268,-.8253,-.3103;-2.43,1.6916,.134;2.5708,.1027,.6262;4.372,-.8556,-.6859;-.6713,2.9315,-.8966;3.4784,1.0041,1.1861;5.2634,.0494,-.1188;4.8228,.985,.8214;.8161,3.1269,-.7127;-4.0162,-.6564,-.8109;-5.0753,-1.4878,.3301;-4.8258,.8482,1.0082;-4.1322,-.2269,2.2265;-1.2283,-3.19,1.7053;-2.1339,-.6212,-1.62;1.1961,-3.0936,1.1008;.2651,-.5199,-2.1882;-1.9689,.5129,1.7084;1.5266,.1336,.9082;4.6986,-1.5865,-1.4168;-1.2183,3.8748,-.8284;-.9011,2.4639,-1.8566;3.1207,1.7289,1.9094;6.307,.0232,-.4131;5.52,1.6893,1.2607;1.1862,3.8123,-1.4805;1.038,3.5575,.2674;1.3522,2.1809,-.8091; 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 Fenoxycarb CONF47 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 80 80 1812.6222314369 41 41 41 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 -0.0442838565 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.547283 0.000000 4.570457 5.179890 0.000000 4.286364 6.641993 2.274167 0.000000 3.012743 5.984734 2.232499 2.286682 0.000000 1.440438 6.459161 4.265425 3.332668 2.507452 0.000000 2.456890 6.845431 3.603517 2.833924 1.458982 1.526181 0.000000 1.375253 4.175364 4.023587 4.289083 3.116895 2.444065 3.194355 0.000000 4.152420 1.395264 4.396115 5.621752 4.811478 5.088366 5.539338 2.780213 0.000000 2.347210 3.677901 4.721054 5.460006 3.961106 3.646809 4.181489 1.398990 2.402351 0.000000 2.455112 3.680074 3.445466 3.713555 3.269125 2.955101 3.658187 1.397813 2.409035 2.419862 0.000000 3.635250 2.410791 4.890401 6.039371 4.739277 4.826554 5.269985 2.419076 1.391224 1.390283 2.795340 0.000000 3.704150 2.403806 3.660230 4.516032 4.168270 4.326156 4.859420 2.413981 1.388189 2.784354 1.393794 2.415678 0.000000 6.339056 1.382464 5.078278 6.897310 6.193530 7.151907 7.263803 4.997827 2.388783 4.460998 4.519045 3.209472 3.276133 0.000000 3.814078 5.874427 1.350368 1.225559 1.353859 3.174159 2.453666 3.648039 4.846542 4.626698 3.242772 5.153023 3.947622 6.025658 0.000000 6.100764 2.447626 4.207573 6.263057 5.396187 6.777460 6.605323 4.871914 2.823600 4.405987 4.501985 3.402374 3.508734 1.395029 5.270213 0.000000 7.698797 2.354214 6.281508 8.136214 7.552862 8.524726 8.651216 6.344415 3.637275 5.758416 5.813448 4.436605 4.497125 1.396968 7.309400 2.425698 0.000000 5.723580 5.498470 1.455558 2.697319 3.574668 5.339916 4.827143 5.075268 4.979606 5.817331 4.170327 5.781379 4.107893 5.304026 2.385866 4.564223 6.310387 0.000000 7.316175 3.699146 4.833782 7.046807 6.221924 7.902531 7.535186 6.156293 4.218440 5.682399 5.796497 4.721190 4.841550 2.406250 6.040654 1.396361 2.785919 5.027224 0.000000 8.682402 3.637686 6.705603 8.741871 8.150287 9.431752 9.367164 7.366739 4.795977 6.775998 6.855975 5.506629 5.592708 2.409168 7.870742 2.794207 1.391117 6.643155 2.408365 0.000000 8.523785 4.170086 6.082229 8.261812 7.573629 9.164782 8.878877 7.295356 5.038300 6.752675 6.857914 5.633027 5.744298 2.789906 7.319461 2.426479 2.421369 6.076601 1.393048 1.397671 0.000000 6.619409 5.078573 2.391036 4.173528 4.611644 6.491268 5.985354 5.747307 4.924852 6.189118 4.853915 5.829398 4.371783 4.546231 3.648889 3.743923 5.338972 1.511472 3.898653 5.440688 4.795200 0.000000 2.100646 6.321843 4.078744 2.839348 2.808498 1.091125 2.177406 2.673185 5.013232 4.043984 2.650580 5.038379 4.007297 7.062756 2.986931 6.784560 8.391463 4.905928 7.931895 9.332056 9.137056 6.137921 0.000000 2.018405 7.396945 5.304101 4.146327 3.425259 1.091290 2.145590 3.275279 6.011876 4.363417 3.904800 5.637484 5.290891 8.154351 4.140618 7.815451 9.522801 6.358461 8.950396 10.461997 10.214141 7.555933 1.764929 0.000000 3.377834 7.746033 3.977178 2.657497 2.089974 2.139150 1.092465 4.167190 6.467216 5.241756 4.442738 6.305429 5.653815 8.136437 2.686156 7.443886 9.506391 5.022760 8.307596 10.183270 9.651324 6.323407 2.495652 2.445137 0.000000 2.684777 7.245216 4.294726 3.846862 2.065831 2.152474 1.091193 3.554281 5.935486 4.252009 4.328301 5.424465 5.478108 7.618678 3.310061 6.899273 9.010990 5.630837 7.779415 9.687778 9.145163 6.661255 3.069810 2.464896 1.766610 0.000000 2.534015 4.563027 5.464183 6.124903 4.371526 3.905125 4.375427 2.144585 3.391522 1.083826 3.395179 2.156240 3.868067 5.268793 5.267222 5.141959 6.521503 6.674793 6.325610 7.480813 7.404538 7.066087 4.530280 4.425942 5.452987 4.181482 0.000000 2.747786 4.540418 3.371039 3.035887 3.222596 2.721939 3.482117 2.166223 3.381805 3.408666 1.081381 3.876549 2.138687 5.328146 2.917752 5.263415 6.576742 3.909497 6.481833 7.577760 7.545548 4.855328 2.049122 3.633990 4.038917 4.352466 4.298404 0.000000 4.503343 2.635431 5.723856 7.034013 5.591910 5.764046 6.134672 3.406452 2.145584 2.157002 3.879092 1.083829 3.392955 3.238506 6.081245 3.511641 4.276335 6.616512 4.691233 5.282864 5.464979 6.490559 6.063218 6.519478 7.197853 6.154354 2.500452 4.960209 0.000000 4.602032 2.623325 3.758311 4.581915 4.717788 5.011461 5.501639 3.400213 2.141546 3.867976 2.155945 3.392555 1.083718 3.353573 4.188938 3.691177 4.385871 3.802266 4.902482 5.439571 5.665222 3.972378 4.499488 5.983273 6.164928 6.237953 4.951720 2.467482 4.278806 0.000000 3.051947 5.435133 2.333278 3.146279 1.010597 3.012364 2.130117 2.910607 4.306390 3.414772 3.247352 4.092452 3.941515 5.551806 2.020127 4.684906 6.914608 3.784089 5.494298 7.473872 6.865565 4.522285 3.450479 3.943685 2.960515 2.344260 3.776260 3.520189 4.836642 4.608844 0.000000 5.163290 2.719822 3.359181 5.379743 4.340605 5.784871 5.543341 4.015840 2.522959 3.659580 3.755165 2.925321 3.025199 2.157444 4.322263 1.082024 3.408137 3.989536 2.155119 3.876181 3.405408 3.477323 5.856832 6.822713 6.393281 5.821538 4.389921 4.512298 3.249798 3.406802 3.605960 0.000000 8.085459 2.542498 7.051880 8.749392 8.252855 8.971555 9.259545 6.714846 3.935419 6.119931 6.149611 4.762454 4.793096 2.144481 7.997998 3.399227 1.084053 7.036945 3.869806 2.163336 3.411423 6.146952 8.785211 9.929331 10.125329 9.649102 6.888163 6.903316 4.569163 4.624751 7.657013 4.292510 0.000000 6.358675 6.589253 2.079186 2.699267 3.911965 5.764333 5.079421 5.888324 6.044843 6.709286 5.051151 6.783775 5.138826 6.354467 2.675965 5.540880 7.324444 1.092546 5.861571 7.559646 6.896840 2.170612 5.325430 6.706444 5.054490 5.886146 7.505422 4.656114 7.622942 4.833530 4.277985 4.954462 8.073479 0.000000 5.556058 5.320483 2.080140 2.611864 3.880927 5.156845 4.940426 4.878496 4.784470 5.753823 3.765147 5.719356 3.703047 5.351429 2.626079 4.877855 6.339944 1.092207 5.528957 6.844711 6.490082 2.167217 4.531387 6.149948 5.120631 5.861019 6.690379 3.330773 6.635521 3.220764 4.201883 4.355248 6.925013 1.774346 0.000000 7.440037 4.583340 4.603783 6.874666 5.970761 7.906418 7.334707 6.408576 4.868650 6.005377 6.132123 5.238375 5.366196 3.385231 5.827863 2.143236 3.870502 4.868199 1.084626 3.394888 2.152696 3.760434 8.001555 8.945182 8.045772 7.518631 6.568919 6.752058 5.254937 5.477414 5.236673 2.467466 4.954327 5.561204 5.558572 0.000000 9.714046 4.495884 7.730429 9.749604 9.225712 10.479893 10.443195 8.383696 5.744840 7.769785 7.845129 6.462938 6.542611 3.389698 8.911655 3.878824 2.142612 7.575495 3.394186 1.084637 2.156891 6.314396 10.353137 11.506186 11.253394 10.770612 8.461216 8.550987 6.174732 6.320556 8.557474 4.960796 2.487000 8.463811 7.745745 4.296054 0.000000 9.458670 5.253873 6.748084 8.971104 8.302592 10.047191 9.651689 8.269957 6.101527 7.731918 7.846264 6.652659 6.770724 3.873918 8.029434 3.408429 3.403458 6.672996 2.154750 2.158246 1.084012 5.299695 10.036549 11.100489 10.382975 9.887818 8.339331 8.498137 6.449645 6.662504 7.593905 4.300139 4.309814 7.385404 7.179643 2.485763 2.489387 0.000000 7.542972 5.684541 3.343727 4.799753 5.574193 7.353148 6.900943 6.658512 5.690244 7.143995 5.642537 6.717683 5.079762 5.124887 4.492316 4.485148 5.707029 2.137095 4.500169 5.712885 5.149481 1.093761 6.890747 8.400967 7.150094 7.638189 8.063003 5.540662 7.372588 4.485252 5.568660 4.399416 6.441149 2.492088 2.513234 4.424335 6.459037 5.550043 0.000000 6.987146 5.567322 2.640173 4.619275 4.721552 6.873497 6.160510 6.176646 5.422009 6.491020 5.481096 6.150383 5.057705 4.847394 3.940353 3.796510 5.612395 2.160656 3.649585 5.505361 4.609635 1.093215 6.668132 7.926631 6.501792 6.700017 7.261700 5.575344 6.704942 4.822044 4.515244 3.517426 6.534262 2.528247 3.076836 3.221446 6.380911 4.956279 1.772542 0.000000 6.302103 4.027070 2.670730 4.575154 4.730426 6.400415 6.077090 5.262775 4.013891 5.547129 4.355168 5.003595 3.622252 3.477046 3.928579 2.804246 4.284196 2.160002 3.144319 4.507422 4.016660 1.091594 6.072006 7.487974 6.576169 6.714925 6.467408 4.545532 5.611768 3.221447 4.488819 2.677839 5.075503 3.078462 2.500900 3.274507 5.418685 4.679334 1.772017 1.775534 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1521,-2.0409,.2754;2.2474,-1.6667,-.9401;-1.1491,2.0669,.2238;-3.205,2.1215,-.7468;-2.7928,.835,1.0982;-4.1074,-.9979,.0028;-4.0562,.1065,1.055;-1.8322,-1.8867,-.0786;.8864,-1.7326,-.6401;-.9145,-2.6267,.6747;-1.382,-1.0904,-1.1356;.4449,-2.5533,.3929;-.0171,-1.0087,-1.406;3.0366,-.7704,-.2437;-2.4456,1.7039,.1198;2.5407,.1068,.721;4.3953,-.7773,-.5685;-.6551,3.0004,-.7777;3.4218,.981,1.3608;5.2599,.1,.0779;4.7792,.9847,1.0473;.8233,3.1906,-.5272;-3.9829,-.5971,-1.0043;-5.0807,-1.4892,.0511;-4.8687,.8095,.8572;-4.2167,-.3247,2.0444;-1.2804,-3.2484,1.4836;-2.0714,-.5147,-1.7378;1.1648,-3.1138,.978;.347,-.3771,-2.2079;-2.0389,.4472,1.6482;1.4864,.12,.964;4.7531,-1.4686,-1.3229;-1.2089,3.9374,-.6822;-.8458,2.5822,-1.7685;3.0332,1.6665,2.1061;6.3141,.0921,-.1772;5.4556,1.6675,1.5485;1.2189,3.9157,-1.2441;1.0055,3.5709,.4814;1.3673,2.2524,-.6514; 0.4477003 0.1888069 0.1483191 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= 598 RedAO= T EigKep= 1.42D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 8.19D-07 NBFU= 597 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.25193984544 -1015.25193985 1 1.011025990844e+03 -5.993631228352e+03 2.154773624653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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. PT655.900S 2024-09-21T05:12:42.000 -19.16588 -19.16568 -19.15534 -19.10612 -14.34145 -10.32554 -10.24183 -10.24088 -10.23238 -10.22510 -10.22374 -10.20997 -10.18245 -10.18244 -10.17974 -10.17849 -10.17837 -10.17832 -10.17484 -10.17421 -10.17063 -10.15822 -1.11331 -1.08221 -1.06662 -1.02150 -0.93601 -0.86925 -0.85504 -0.78702 -0.77025 -0.76172 -0.75405 -0.74976 -0.72259 -0.67191 -0.63646 -0.63202 -0.61600 -0.61162 -0.58959 -0.57886 -0.56126 -0.55245 -0.53260 -0.50967 -0.50110 -0.49885 -0.48572 -0.47848 -0.47428 -0.46732 -0.45337 -0.44520 -0.43634 -0.43307 -0.43026 -0.42443 -0.42063 -0.41204 -0.40403 -0.39678 -0.38922 -0.38659 -0.38356 -0.37017 -0.36645 -0.36438 -0.35690 -0.34911 -0.33774 -0.33360 -0.31852 -0.30945 -0.29620 -0.27425 -0.26824 -0.26090 -0.23505 -0.22596 -0.03034 -0.01430 -0.01098 -0.00542 0.00299 0.01194 0.01710 0.02105 0.02473 0.02829 0.03530 0.03822 0.03860 0.04230 0.04532 0.05067 0.05580 0.05697 0.06378 0.06700 0.07007 0.07127 0.07918 0.08417 0.08509 0.08999 0.09512 0.09702 0.10031 0.10623 0.11297 0.11360 0.11762 0.11875 0.12163 0.12502 0.12555 0.12736 0.13575 0.13594 0.14049 0.14473 0.14586 0.14753 0.15041 0.15557 0.15584 0.16043 0.16383 0.16827 0.17277 0.17492 0.17659 0.18234 0.18464 0.18567 0.18881 0.19187 0.19394 0.19489 0.19659 0.20168 0.20408 0.20499 0.20806 0.20856 0.21365 0.21494 0.21896 0.22023 0.22343 0.22603 0.22657 0.22827 0.23204 0.23519 0.23910 0.24108 0.24250 0.24624 0.25091 0.25371 0.25757 0.25825 0.26192 0.26489 0.26801 0.27028 0.27313 0.27362 0.27865 0.27957 0.28409 0.28626 0.29137 0.29306 0.29771 0.30234 0.30744 0.30901 0.30991 0.31575 0.32076 0.32533 0.32719 0.33060 0.33288 0.33945 0.34366 0.34677 0.34945 0.35303 0.35722 0.36349 0.36735 0.37198 0.37592 0.37933 0.38417 0.39030 0.39437 0.40027 0.40689 0.41500 0.42042 0.42892 0.43517 0.44053 0.44139 0.45333 0.46150 0.47430 0.48653 0.49746 0.50809 0.52202 0.52823 0.53074 0.53852 0.53980 0.54369 0.55087 0.55229 0.56031 0.56633 0.57244 0.57846 0.57980 0.58667 0.59195 0.59591 0.60342 0.60614 0.61378 0.62187 0.62510 0.62835 0.63238 0.64120 0.65195 0.65556 0.65957 0.66887 0.67048 0.67542 0.68190 0.68856 0.68917 0.69620 0.69885 0.70595 0.71038 0.71473 0.71909 0.72136 0.72461 0.72788 0.73381 0.73766 0.74393 0.74681 0.74764 0.75072 0.75316 0.75710 0.76919 0.77404 0.77892 0.78818 0.79288 0.79755 0.80511 0.81817 0.82136 0.83592 0.83835 0.84967 0.85530 0.85648 0.86503 0.87313 0.88069 0.88845 0.89264 0.90247 0.90594 0.92074 0.93553 0.94234 0.94706 0.96197 0.97456 0.98978 0.99572 0.99779 1.01406 1.01910 1.02512 1.03353 1.03822 1.04640 1.05771 1.06294 1.07362 1.07576 1.08072 1.08753 1.09322 1.10353 1.10919 1.12188 1.12748 1.13561 1.14510 1.15365 1.15949 1.16990 1.18107 1.18671 1.19818 1.20349 1.23284 1.24051 1.25143 1.25242 1.27277 1.28270 1.29275 1.30116 1.31343 1.32833 1.34363 1.35989 1.36782 1.37807 1.38490 1.40514 1.43362 1.44687 1.47552 1.48042 1.48716 1.51013 1.51037 1.51593 1.51992 1.53095 1.53260 1.54245 1.55464 1.56485 1.56853 1.57368 1.57753 1.58211 1.58457 1.59225 1.60455 1.60936 1.62146 1.62610 1.63589 1.63980 1.64138 1.64917 1.65564 1.66394 1.67165 1.67835 1.68652 1.69383 1.69534 1.70088 1.71072 1.72275 1.73296 1.73672 1.74901 1.75200 1.75950 1.77006 1.77202 1.78176 1.78714 1.78957 1.80611 1.82127 1.82958 1.83540 1.85817 1.86294 1.87579 1.87840 1.90121 1.90730 1.91319 1.91885 1.92529 1.93141 1.93735 1.94438 1.95644 1.96363 1.97127 1.97408 1.97855 1.98922 1.99084 2.00666 2.01417 2.02560 2.03231 2.04356 2.06357 2.07300 2.08239 2.09213 2.09606 2.10068 2.11651 2.12587 2.12713 2.13164 2.14398 2.16012 2.20524 2.20718 2.22051 2.23872 2.24502 2.27381 2.27842 2.28120 2.32896 2.33288 2.34399 2.35186 2.36288 2.39663 2.40820 2.41355 2.42712 2.44561 2.45466 2.46226 2.47446 2.49297 2.50247 2.50687 2.52759 2.54140 2.55536 2.58991 2.60178 2.60918 2.63004 2.63674 2.64004 2.64710 2.65459 2.66977 2.67380 2.67908 2.69076 2.69957 2.70575 2.71057 2.71415 2.72427 2.73546 2.74596 2.75046 2.75950 2.76478 2.77318 2.77785 2.79043 2.79514 2.80006 2.80974 2.81645 2.82804 2.84345 2.85409 2.85465 2.85883 2.86418 2.87077 2.89152 2.90568 2.92173 2.92943 2.93359 2.93910 2.94728 2.95103 2.95759 2.96610 2.97927 3.01144 3.04206 3.05107 3.06296 3.08736 3.10007 3.10409 3.10924 3.12496 3.13141 3.15575 3.17284 3.17710 3.20848 3.22748 3.23882 3.26555 3.29499 3.30807 3.33166 3.34178 3.36320 3.37856 3.38070 3.39970 3.41344 3.42572 3.48295 3.52011 3.53520 3.54248 3.60933 3.62554 3.63794 3.66982 3.68246 3.69348 3.74814 3.81147 3.82827 3.83836 3.84647 3.86178 3.88033 3.98971 4.00017 4.00881 4.03512 4.05889 4.06980 4.12627 4.13391 4.14897 4.15454 4.16620 4.17439 4.21413 4.25676 4.26932 4.28331 4.83362 4.84716 4.85055 4.92243 5.07895 5.10460 5.10989 5.16109 5.23602 5.38656 5.42541 5.44970 5.71246 5.77333 5.88174 5.89810 23.61155 23.63719 23.84583 23.86451 23.87029 23.91022 23.94105 23.94358 23.97825 23.98562 23.99764 24.05921 24.07450 24.10018 24.10936 24.19333 24.19639 35.62073 49.92510 49.97061 49.99574 50.03163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.154097 -0.069651 -0.114596 -0.434234 -0.185360 -0.141034 -0.217717 -0.208126 -0.366843 -0.445695 0.166042 0.171497 0.050921 -0.628400 0.058054 0.619084 -0.199113 -0.075034 -0.333845 -0.225566 -0.138178 -0.545281 0.186039 0.186998 0.192021 0.184436 0.162799 0.170213 0.164651 0.169886 0.300827 0.198918 0.156400 0.181430 0.179248 0.158887 0.161933 0.155103 0.165388 0.162828 0.179169 -0.00000 0.0215 0.8256 2.3127 2.4558 -124.1430 -135.6082 -126.3644 11.8085 -6.4092 -1.5930 4.5621 -6.9030 2.3408 11.8085 -6.4092 -1.5930 -21.6845 37.9872 2.5311 28.8969 -21.3782 24.7018 -19.2034 6.7338 16.9313 -2.4584 -5947.7963 -2527.0984 -684.0106 191.5777 -173.9154 -3.7198 -61.0360 -37.5451 -11.5479 -1690.7699 -1232.9352 -535.6942 109.8700 -10.4119 32.7670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Fenoxycarb CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.2519398 RMSD=3.613e-09 Dipole=0.044268,0.3709947,0.8910109 Quadrupole=3.076969,-5.3197676,2.2427986,8.4435529,-5.2601053,-1.1227333 PG=C01 [X(C17H19N1O4)] 0 -3.1412762646 -2.0367738363 0.5088026086 0 2.2088333096 -1.7522077867 -0.9291449214 0 -1.1294038912 2.0530305726 0.1697627017 0 -3.2207751042 2.0678842172 -0.7234231709 0 -2.7421354622 0.8756853308 1.1682640069 0 -4.1032242374 -1.0043805865 0.2195251775 0 -4.0083979346 0.152218524 1.2107440294 0 -1.8354167527 -1.9074674467 0.0973040503 0 0.8601029891 -1.7958376253 -0.574483197 0 -0.8917988845 -2.6123955411 0.8521778198 0 -1.4236577231 -1.1687020739 -1.0156031192 0 0.45607331 -2.5602989799 0.51540802 0 -0.06991899 -1.1077099355 -1.3416915268 0 3.0267796107 -0.825262459 -0.3103203118 0 -2.4300113896 1.6916018076 0.1339559441 0 2.5708222814 0.1027285268 0.626184365 0 4.3719792822 -0.8555797113 -0.6858719988 0 -0.6713136372 2.9314736626 -0.8966049267 0 3.4784366697 1.0041175006 1.1861463723 0 5.2633626643 0.0494379954 -0.1187865585 0 4.8227576218 0.9850372013 0.8214287926 0 0.8161482109 3.1268782844 -0.7126954201 0 -4.0161864046 -0.6563698484 -0.810943942 0 -5.0753445373 -1.4877799183 0.3300712072 0 -4.8257884658 0.8481519087 1.0081870192 0 -4.1321966733 -0.2268642345 2.2264562404 0 -1.228258742 -3.1900266703 1.7052985178 0 -2.1338688378 -0.6212462689 -1.6199852743 0 1.196096266 -3.0936014205 1.1007626027 0 0.2651476863 -0.5198940086 -2.1882416841 0 -1.9688789094 0.5128930363 1.7084135971 0 1.5266490994 0.1336008279 0.9081852059 0 4.6986144319 -1.5864738451 -1.4168131368 0 -1.2182535648 3.8747970018 -0.8283798478 0 -0.9010847405 2.4639318096 -1.8565669073 0 3.1206892335 1.7288831012 1.9094337101 0 6.3069617635 0.0231983273 -0.4131486003 0 5.5199754587 1.6893277922 1.2606837586 0 1.1861885949 3.8123416507 -1.4804991248 0 1.0380056577 3.5574650415 0.2673524174 0 1.3521813333 2.1808607984 -0.8091118472 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1413,-2.0368,.5088;2.2088,-1.7522,-.9291;-1.1294,2.053,.1698;-3.2208,2.0679,-.7234;-2.7421,.8757,1.1683;-4.1032,-1.0044,.2195;-4.0084,.1522,1.2107;-1.8354,-1.9075,.0973;.8601,-1.7958,-.5745;-.8918,-2.6124,.8522;-1.4237,-1.1687,-1.0156;.4561,-2.5603,.5154;-.0699,-1.1077,-1.3417;3.0268,-.8253,-.3103;-2.43,1.6916,.134;2.5708,.1027,.6262;4.372,-.8556,-.6859;-.6713,2.9315,-.8966;3.4784,1.0041,1.1861;5.2634,.0494,-.1188;4.8228,.985,.8214;.8161,3.1269,-.7127;-4.0162,-.6564,-.8109;-5.0753,-1.4878,.3301;-4.8258,.8482,1.0082;-4.1322,-.2269,2.2265;-1.2283,-3.19,1.7053;-2.1339,-.6212,-1.62;1.1961,-3.0936,1.1008;.2651,-.5199,-2.1882;-1.9689,.5129,1.7084;1.5266,.1336,.9082;4.6986,-1.5865,-1.4168;-1.2183,3.8748,-.8284;-.9011,2.4639,-1.8566;3.1207,1.7289,1.9094;6.307,.0232,-.4131;5.52,1.6893,1.2607;1.1862,3.8123,-1.4805;1.038,3.5575,.2674;1.3522,2.1809,-.8091; 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 Fenoxycarb CONF47 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 80 80 1812.6222314369 41 41 41 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 -0.0442838565 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.547283 0.000000 4.570457 5.179890 0.000000 4.286364 6.641993 2.274167 0.000000 3.012743 5.984734 2.232499 2.286682 0.000000 1.440438 6.459161 4.265425 3.332668 2.507452 0.000000 2.456890 6.845431 3.603517 2.833924 1.458982 1.526181 0.000000 1.375253 4.175364 4.023587 4.289083 3.116895 2.444065 3.194355 0.000000 4.152420 1.395264 4.396115 5.621752 4.811478 5.088366 5.539338 2.780213 0.000000 2.347210 3.677901 4.721054 5.460006 3.961106 3.646809 4.181489 1.398990 2.402351 0.000000 2.455112 3.680074 3.445466 3.713555 3.269125 2.955101 3.658187 1.397813 2.409035 2.419862 0.000000 3.635250 2.410791 4.890401 6.039371 4.739277 4.826554 5.269985 2.419076 1.391224 1.390283 2.795340 0.000000 3.704150 2.403806 3.660230 4.516032 4.168270 4.326156 4.859420 2.413981 1.388189 2.784354 1.393794 2.415678 0.000000 6.339056 1.382464 5.078278 6.897310 6.193530 7.151907 7.263803 4.997827 2.388783 4.460998 4.519045 3.209472 3.276133 0.000000 3.814078 5.874427 1.350368 1.225559 1.353859 3.174159 2.453666 3.648039 4.846542 4.626698 3.242772 5.153023 3.947622 6.025658 0.000000 6.100764 2.447626 4.207573 6.263057 5.396187 6.777460 6.605323 4.871914 2.823600 4.405987 4.501985 3.402374 3.508734 1.395029 5.270213 0.000000 7.698797 2.354214 6.281508 8.136214 7.552862 8.524726 8.651216 6.344415 3.637275 5.758416 5.813448 4.436605 4.497125 1.396968 7.309400 2.425698 0.000000 5.723580 5.498470 1.455558 2.697319 3.574668 5.339916 4.827143 5.075268 4.979606 5.817331 4.170327 5.781379 4.107893 5.304026 2.385866 4.564223 6.310387 0.000000 7.316175 3.699146 4.833782 7.046807 6.221924 7.902531 7.535186 6.156293 4.218440 5.682399 5.796497 4.721190 4.841550 2.406250 6.040654 1.396361 2.785919 5.027224 0.000000 8.682402 3.637686 6.705603 8.741871 8.150287 9.431752 9.367164 7.366739 4.795977 6.775998 6.855975 5.506629 5.592708 2.409168 7.870742 2.794207 1.391117 6.643155 2.408365 0.000000 8.523785 4.170086 6.082229 8.261812 7.573629 9.164782 8.878877 7.295356 5.038300 6.752675 6.857914 5.633027 5.744298 2.789906 7.319461 2.426479 2.421369 6.076601 1.393048 1.397671 0.000000 6.619409 5.078573 2.391036 4.173528 4.611644 6.491268 5.985354 5.747307 4.924852 6.189118 4.853915 5.829398 4.371783 4.546231 3.648889 3.743923 5.338972 1.511472 3.898653 5.440688 4.795200 0.000000 2.100646 6.321843 4.078744 2.839348 2.808498 1.091125 2.177406 2.673185 5.013232 4.043984 2.650580 5.038379 4.007297 7.062756 2.986931 6.784560 8.391463 4.905928 7.931895 9.332056 9.137056 6.137921 0.000000 2.018405 7.396945 5.304101 4.146327 3.425259 1.091290 2.145590 3.275279 6.011876 4.363417 3.904800 5.637484 5.290891 8.154351 4.140618 7.815451 9.522801 6.358461 8.950396 10.461997 10.214141 7.555933 1.764929 0.000000 3.377834 7.746033 3.977178 2.657497 2.089974 2.139150 1.092465 4.167190 6.467216 5.241756 4.442738 6.305429 5.653815 8.136437 2.686156 7.443886 9.506391 5.022760 8.307596 10.183270 9.651324 6.323407 2.495652 2.445137 0.000000 2.684777 7.245216 4.294726 3.846862 2.065831 2.152474 1.091193 3.554281 5.935486 4.252009 4.328301 5.424465 5.478108 7.618678 3.310061 6.899273 9.010990 5.630837 7.779415 9.687778 9.145163 6.661255 3.069810 2.464896 1.766610 0.000000 2.534015 4.563027 5.464183 6.124903 4.371526 3.905125 4.375427 2.144585 3.391522 1.083826 3.395179 2.156240 3.868067 5.268793 5.267222 5.141959 6.521503 6.674793 6.325610 7.480813 7.404538 7.066087 4.530280 4.425942 5.452987 4.181482 0.000000 2.747786 4.540418 3.371039 3.035887 3.222596 2.721939 3.482117 2.166223 3.381805 3.408666 1.081381 3.876549 2.138687 5.328146 2.917752 5.263415 6.576742 3.909497 6.481833 7.577760 7.545548 4.855328 2.049122 3.633990 4.038917 4.352466 4.298404 0.000000 4.503343 2.635431 5.723856 7.034013 5.591910 5.764046 6.134672 3.406452 2.145584 2.157002 3.879092 1.083829 3.392955 3.238506 6.081245 3.511641 4.276335 6.616512 4.691233 5.282864 5.464979 6.490559 6.063218 6.519478 7.197853 6.154354 2.500452 4.960209 0.000000 4.602032 2.623325 3.758311 4.581915 4.717788 5.011461 5.501639 3.400213 2.141546 3.867976 2.155945 3.392555 1.083718 3.353573 4.188938 3.691177 4.385871 3.802266 4.902482 5.439571 5.665222 3.972378 4.499488 5.983273 6.164928 6.237953 4.951720 2.467482 4.278806 0.000000 3.051947 5.435133 2.333278 3.146279 1.010597 3.012364 2.130117 2.910607 4.306390 3.414772 3.247352 4.092452 3.941515 5.551806 2.020127 4.684906 6.914608 3.784089 5.494298 7.473872 6.865565 4.522285 3.450479 3.943685 2.960515 2.344260 3.776260 3.520189 4.836642 4.608844 0.000000 5.163290 2.719822 3.359181 5.379743 4.340605 5.784871 5.543341 4.015840 2.522959 3.659580 3.755165 2.925321 3.025199 2.157444 4.322263 1.082024 3.408137 3.989536 2.155119 3.876181 3.405408 3.477323 5.856832 6.822713 6.393281 5.821538 4.389921 4.512298 3.249798 3.406802 3.605960 0.000000 8.085459 2.542498 7.051880 8.749392 8.252855 8.971555 9.259545 6.714846 3.935419 6.119931 6.149611 4.762454 4.793096 2.144481 7.997998 3.399227 1.084053 7.036945 3.869806 2.163336 3.411423 6.146952 8.785211 9.929331 10.125329 9.649102 6.888163 6.903316 4.569163 4.624751 7.657013 4.292510 0.000000 6.358675 6.589253 2.079186 2.699267 3.911965 5.764333 5.079421 5.888324 6.044843 6.709286 5.051151 6.783775 5.138826 6.354467 2.675965 5.540880 7.324444 1.092546 5.861571 7.559646 6.896840 2.170612 5.325430 6.706444 5.054490 5.886146 7.505422 4.656114 7.622942 4.833530 4.277985 4.954462 8.073479 0.000000 5.556058 5.320483 2.080140 2.611864 3.880927 5.156845 4.940426 4.878496 4.784470 5.753823 3.765147 5.719356 3.703047 5.351429 2.626079 4.877855 6.339944 1.092207 5.528957 6.844711 6.490082 2.167217 4.531387 6.149948 5.120631 5.861019 6.690379 3.330773 6.635521 3.220764 4.201883 4.355248 6.925013 1.774346 0.000000 7.440037 4.583340 4.603783 6.874666 5.970761 7.906418 7.334707 6.408576 4.868650 6.005377 6.132123 5.238375 5.366196 3.385231 5.827863 2.143236 3.870502 4.868199 1.084626 3.394888 2.152696 3.760434 8.001555 8.945182 8.045772 7.518631 6.568919 6.752058 5.254937 5.477414 5.236673 2.467466 4.954327 5.561204 5.558572 0.000000 9.714046 4.495884 7.730429 9.749604 9.225712 10.479893 10.443195 8.383696 5.744840 7.769785 7.845129 6.462938 6.542611 3.389698 8.911655 3.878824 2.142612 7.575495 3.394186 1.084637 2.156891 6.314396 10.353137 11.506186 11.253394 10.770612 8.461216 8.550987 6.174732 6.320556 8.557474 4.960796 2.487000 8.463811 7.745745 4.296054 0.000000 9.458670 5.253873 6.748084 8.971104 8.302592 10.047191 9.651689 8.269957 6.101527 7.731918 7.846264 6.652659 6.770724 3.873918 8.029434 3.408429 3.403458 6.672996 2.154750 2.158246 1.084012 5.299695 10.036549 11.100489 10.382975 9.887818 8.339331 8.498137 6.449645 6.662504 7.593905 4.300139 4.309814 7.385404 7.179643 2.485763 2.489387 0.000000 7.542972 5.684541 3.343727 4.799753 5.574193 7.353148 6.900943 6.658512 5.690244 7.143995 5.642537 6.717683 5.079762 5.124887 4.492316 4.485148 5.707029 2.137095 4.500169 5.712885 5.149481 1.093761 6.890747 8.400967 7.150094 7.638189 8.063003 5.540662 7.372588 4.485252 5.568660 4.399416 6.441149 2.492088 2.513234 4.424335 6.459037 5.550043 0.000000 6.987146 5.567322 2.640173 4.619275 4.721552 6.873497 6.160510 6.176646 5.422009 6.491020 5.481096 6.150383 5.057705 4.847394 3.940353 3.796510 5.612395 2.160656 3.649585 5.505361 4.609635 1.093215 6.668132 7.926631 6.501792 6.700017 7.261700 5.575344 6.704942 4.822044 4.515244 3.517426 6.534262 2.528247 3.076836 3.221446 6.380911 4.956279 1.772542 0.000000 6.302103 4.027070 2.670730 4.575154 4.730426 6.400415 6.077090 5.262775 4.013891 5.547129 4.355168 5.003595 3.622252 3.477046 3.928579 2.804246 4.284196 2.160002 3.144319 4.507422 4.016660 1.091594 6.072006 7.487974 6.576169 6.714925 6.467408 4.545532 5.611768 3.221447 4.488819 2.677839 5.075503 3.078462 2.500900 3.274507 5.418685 4.679334 1.772017 1.775534 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1521,-2.0409,.2754;2.2474,-1.6667,-.9401;-1.1491,2.0669,.2238;-3.205,2.1215,-.7468;-2.7928,.835,1.0982;-4.1074,-.9979,.0028;-4.0562,.1065,1.055;-1.8322,-1.8867,-.0786;.8864,-1.7326,-.6401;-.9145,-2.6267,.6747;-1.382,-1.0904,-1.1356;.4449,-2.5533,.3929;-.0171,-1.0087,-1.406;3.0366,-.7704,-.2437;-2.4456,1.7039,.1198;2.5407,.1068,.721;4.3953,-.7773,-.5685;-.6551,3.0004,-.7777;3.4218,.981,1.3608;5.2599,.1,.0779;4.7792,.9847,1.0473;.8233,3.1906,-.5272;-3.9829,-.5971,-1.0043;-5.0807,-1.4892,.0511;-4.8687,.8095,.8572;-4.2167,-.3247,2.0444;-1.2804,-3.2484,1.4836;-2.0714,-.5147,-1.7378;1.1648,-3.1138,.978;.347,-.3771,-2.2079;-2.0389,.4472,1.6482;1.4864,.12,.964;4.7531,-1.4686,-1.3229;-1.2089,3.9374,-.6822;-.8458,2.5822,-1.7685;3.0332,1.6665,2.1061;6.3141,.0921,-.1772;5.4556,1.6675,1.5485;1.2189,3.9157,-1.2441;1.0055,3.5709,.4814;1.3673,2.2524,-.6514; 0.4477003 0.1888069 0.1483191 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= 598 RedAO= T EigKep= 1.42D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 8.19D-07 NBFU= 597 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.25193984544 -1015.25193985 1 1.011025990844e+03 -5.993631228352e+03 2.154773624653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6277 267.92 0.0334 0.000 77 83 -0.14356 80 81 0.67287 80 82 -0.10066 -1015.08187378 2 Singlet-A 4.8461 255.84 0.0603 0.000 78 84 0.15294 79 81 0.67122 3 Singlet-A 5.1290 241.73 0.0076 0.000 79 81 0.11749 79 82 -0.14178 80 81 0.12032 80 82 0.65598 4 Singlet-A 5.2278 237.16 0.0159 0.000 78 83 -0.10065 78 84 0.19087 79 81 -0.11662 79 82 0.61881 80 82 0.16069 5 Singlet-A 5.2742 235.08 0.1702 0.000 79 83 -0.27181 80 83 0.61309 80 84 -0.10506 6 Singlet-A 5.3720 230.80 0.0085 0.000 79 83 0.54818 79 84 0.13974 80 83 0.17624 80 84 -0.36471 7 Singlet-A 5.4263 228.49 0.0636 0.000 77 81 0.11545 79 83 0.26013 79 84 0.20345 80 83 0.17661 80 84 0.57124 8 Singlet-A 5.5530 223.27 0.0053 0.000 80 85 0.66078 80 86 -0.16893 9 Singlet-A 5.6756 218.45 0.0037 0.000 77 81 0.18168 78 81 0.45537 79 83 0.12434 79 84 -0.44579 80 83 0.10637 10 Singlet-A 5.7846 214.34 0.0048 0.000 78 81 0.18152 79 85 0.55172 79 86 0.30374 80 86 -0.20671 PT30209.300S 2024-09-21T06:15:54.000 -19.16588 -19.16568 -19.15534 -19.10612 -14.34145 -10.32554 -10.24183 -10.24088 -10.23238 -10.22510 -10.22374 -10.20997 -10.18245 -10.18244 -10.17974 -10.17849 -10.17837 -10.17832 -10.17484 -10.17421 -10.17063 -10.15822 -1.11331 -1.08221 -1.06662 -1.02150 -0.93601 -0.86925 -0.85504 -0.78702 -0.77025 -0.76172 -0.75405 -0.74976 -0.72259 -0.67191 -0.63646 -0.63202 -0.61600 -0.61162 -0.58959 -0.57886 -0.56126 -0.55245 -0.53260 -0.50967 -0.50110 -0.49885 -0.48572 -0.47848 -0.47428 -0.46732 -0.45337 -0.44520 -0.43634 -0.43307 -0.43026 -0.42443 -0.42063 -0.41204 -0.40403 -0.39678 -0.38922 -0.38659 -0.38356 -0.37017 -0.36645 -0.36438 -0.35690 -0.34911 -0.33774 -0.33360 -0.31852 -0.30945 -0.29620 -0.27425 -0.26824 -0.26090 -0.23505 -0.22596 -0.03034 -0.01430 -0.01098 -0.00542 0.00299 0.01194 0.01710 0.02105 0.02473 0.02829 0.03530 0.03822 0.03860 0.04230 0.04532 0.05067 0.05580 0.05697 0.06378 0.06700 0.07007 0.07127 0.07918 0.08417 0.08509 0.08999 0.09512 0.09702 0.10031 0.10623 0.11297 0.11360 0.11762 0.11875 0.12163 0.12502 0.12555 0.12736 0.13575 0.13594 0.14049 0.14473 0.14586 0.14753 0.15041 0.15557 0.15584 0.16043 0.16383 0.16827 0.17277 0.17492 0.17659 0.18234 0.18464 0.18567 0.18881 0.19187 0.19394 0.19489 0.19659 0.20168 0.20408 0.20499 0.20806 0.20856 0.21365 0.21494 0.21896 0.22023 0.22343 0.22603 0.22657 0.22827 0.23204 0.23519 0.23910 0.24108 0.24250 0.24624 0.25091 0.25371 0.25757 0.25825 0.26192 0.26489 0.26801 0.27028 0.27313 0.27362 0.27865 0.27957 0.28409 0.28626 0.29137 0.29306 0.29771 0.30234 0.30744 0.30901 0.30991 0.31575 0.32076 0.32533 0.32719 0.33060 0.33288 0.33945 0.34366 0.34677 0.34945 0.35303 0.35722 0.36349 0.36735 0.37198 0.37592 0.37933 0.38417 0.39030 0.39437 0.40027 0.40689 0.41500 0.42042 0.42892 0.43517 0.44053 0.44139 0.45333 0.46150 0.47430 0.48653 0.49746 0.50809 0.52202 0.52823 0.53074 0.53852 0.53980 0.54369 0.55087 0.55229 0.56031 0.56633 0.57244 0.57846 0.57980 0.58667 0.59195 0.59591 0.60342 0.60614 0.61378 0.62187 0.62510 0.62835 0.63238 0.64120 0.65195 0.65556 0.65957 0.66887 0.67048 0.67542 0.68190 0.68856 0.68917 0.69620 0.69885 0.70595 0.71038 0.71473 0.71909 0.72136 0.72461 0.72788 0.73381 0.73766 0.74393 0.74681 0.74764 0.75072 0.75316 0.75710 0.76919 0.77404 0.77892 0.78818 0.79288 0.79755 0.80511 0.81817 0.82136 0.83592 0.83835 0.84967 0.85530 0.85648 0.86503 0.87313 0.88069 0.88845 0.89264 0.90247 0.90594 0.92074 0.93553 0.94234 0.94706 0.96197 0.97456 0.98978 0.99572 0.99779 1.01406 1.01910 1.02512 1.03353 1.03822 1.04640 1.05771 1.06294 1.07362 1.07576 1.08072 1.08753 1.09322 1.10353 1.10919 1.12188 1.12748 1.13561 1.14510 1.15365 1.15949 1.16990 1.18107 1.18671 1.19818 1.20349 1.23284 1.24051 1.25143 1.25242 1.27277 1.28270 1.29275 1.30116 1.31343 1.32833 1.34363 1.35989 1.36782 1.37807 1.38490 1.40514 1.43362 1.44687 1.47552 1.48042 1.48716 1.51013 1.51037 1.51593 1.51992 1.53095 1.53260 1.54245 1.55464 1.56485 1.56853 1.57368 1.57753 1.58211 1.58457 1.59225 1.60455 1.60936 1.62146 1.62610 1.63589 1.63980 1.64138 1.64917 1.65564 1.66394 1.67165 1.67835 1.68652 1.69383 1.69534 1.70088 1.71072 1.72275 1.73296 1.73672 1.74901 1.75200 1.75950 1.77006 1.77202 1.78176 1.78714 1.78957 1.80611 1.82127 1.82958 1.83540 1.85817 1.86294 1.87579 1.87840 1.90121 1.90730 1.91319 1.91885 1.92529 1.93141 1.93735 1.94438 1.95644 1.96363 1.97127 1.97408 1.97855 1.98922 1.99084 2.00666 2.01417 2.02560 2.03231 2.04356 2.06357 2.07300 2.08239 2.09213 2.09606 2.10068 2.11651 2.12587 2.12713 2.13164 2.14398 2.16012 2.20524 2.20718 2.22051 2.23872 2.24502 2.27381 2.27842 2.28120 2.32896 2.33288 2.34399 2.35186 2.36288 2.39663 2.40820 2.41355 2.42712 2.44561 2.45466 2.46226 2.47446 2.49297 2.50247 2.50687 2.52759 2.54140 2.55536 2.58991 2.60178 2.60918 2.63004 2.63674 2.64004 2.64710 2.65459 2.66977 2.67380 2.67908 2.69076 2.69957 2.70575 2.71057 2.71415 2.72427 2.73546 2.74596 2.75046 2.75950 2.76478 2.77318 2.77785 2.79043 2.79514 2.80006 2.80974 2.81645 2.82804 2.84345 2.85409 2.85465 2.85883 2.86418 2.87077 2.89152 2.90568 2.92173 2.92943 2.93359 2.93910 2.94728 2.95103 2.95759 2.96610 2.97927 3.01144 3.04206 3.05107 3.06296 3.08736 3.10007 3.10409 3.10924 3.12496 3.13141 3.15575 3.17284 3.17710 3.20848 3.22748 3.23882 3.26555 3.29499 3.30807 3.33166 3.34178 3.36320 3.37856 3.38070 3.39970 3.41344 3.42572 3.48295 3.52011 3.53520 3.54248 3.60933 3.62554 3.63794 3.66982 3.68246 3.69348 3.74814 3.81147 3.82827 3.83836 3.84647 3.86178 3.88033 3.98971 4.00017 4.00881 4.03512 4.05889 4.06980 4.12627 4.13391 4.14897 4.15454 4.16620 4.17439 4.21413 4.25676 4.26932 4.28331 4.83362 4.84716 4.85055 4.92243 5.07895 5.10460 5.10989 5.16109 5.23602 5.38656 5.42541 5.44970 5.71246 5.77333 5.88174 5.89810 23.61155 23.63719 23.84583 23.86451 23.87029 23.91022 23.94105 23.94358 23.97825 23.98562 23.99764 24.05921 24.07450 24.10018 24.10936 24.19333 24.19639 35.62073 49.92510 49.97061 49.99574 50.03163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.154097 -0.069651 -0.114596 -0.434234 -0.185360 -0.141034 -0.217717 -0.208126 -0.366843 -0.445695 0.166042 0.171497 0.050921 -0.628400 0.058054 0.619084 -0.199113 -0.075034 -0.333845 -0.225566 -0.138178 -0.545281 0.186039 0.186998 0.192021 0.184436 0.162799 0.170213 0.164651 0.169886 0.300827 0.198918 0.156400 0.181430 0.179248 0.158887 0.161933 0.155103 0.165388 0.162828 0.179169 -0.00000 0.0215 0.8256 2.3127 2.4558 -124.1430 -135.6082 -126.3644 11.8085 -6.4092 -1.5930 4.5621 -6.9030 2.3408 11.8085 -6.4092 -1.5930 -21.6845 37.9872 2.5311 28.8969 -21.3782 24.7018 -19.2034 6.7338 16.9313 -2.4584 -5947.7963 -2527.0984 -684.0106 191.5777 -173.9154 -3.7198 -61.0360 -37.5451 -11.5479 -1690.7699 -1232.9352 -535.6942 109.8700 -10.4119 32.7670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Fenoxycarb CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.2519398 RMSD=3.668e-09 PG=C01 [X(C17H19N1O4)] 0 -3.1412762646 -2.0367738363 0.5088026086 0 2.2088333096 -1.7522077867 -0.9291449214 0 -1.1294038912 2.0530305726 0.1697627017 0 -3.2207751042 2.0678842172 -0.7234231709 0 -2.7421354622 0.8756853308 1.1682640069 0 -4.1032242374 -1.0043805865 0.2195251775 0 -4.0083979346 0.152218524 1.2107440294 0 -1.8354167527 -1.9074674467 0.0973040503 0 0.8601029891 -1.7958376253 -0.574483197 0 -0.8917988845 -2.6123955411 0.8521778198 0 -1.4236577231 -1.1687020739 -1.0156031192 0 0.45607331 -2.5602989799 0.51540802 0 -0.06991899 -1.1077099355 -1.3416915268 0 3.0267796107 -0.825262459 -0.3103203118 0 -2.4300113896 1.6916018076 0.1339559441 0 2.5708222814 0.1027285268 0.626184365 0 4.3719792822 -0.8555797113 -0.6858719988 0 -0.6713136372 2.9314736626 -0.8966049267 0 3.4784366697 1.0041175006 1.1861463723 0 5.2633626643 0.0494379954 -0.1187865585 0 4.8227576218 0.9850372013 0.8214287926 0 0.8161482109 3.1268782844 -0.7126954201 0 -4.0161864046 -0.6563698484 -0.810943942 0 -5.0753445373 -1.4877799183 0.3300712072 0 -4.8257884658 0.8481519087 1.0081870192 0 -4.1321966733 -0.2268642345 2.2264562404 0 -1.228258742 -3.1900266703 1.7052985178 0 -2.1338688378 -0.6212462689 -1.6199852743 0 1.196096266 -3.0936014205 1.1007626027 0 0.2651476863 -0.5198940086 -2.1882416841 0 -1.9688789094 0.5128930363 1.7084135971 0 1.5266490994 0.1336008279 0.9081852059 0 4.6986144319 -1.5864738451 -1.4168131368 0 -1.2182535648 3.8747970018 -0.8283798478 0 -0.9010847405 2.4639318096 -1.8565669073 0 3.1206892335 1.7288831012 1.9094337101 0 6.3069617635 0.0231983273 -0.4131486003 0 5.5199754587 1.6893277922 1.2606837586 0 1.1861885949 3.8123416507 -1.4804991248 0 1.0380056577 3.5574650415 0.2673524174 0 1.3521813333 2.1808607984 -0.8091118472 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1413,-2.0368,.5088;2.2088,-1.7522,-.9291;-1.1294,2.053,.1698;-3.2208,2.0679,-.7234;-2.7421,.8757,1.1683;-4.1032,-1.0044,.2195;-4.0084,.1522,1.2107;-1.8354,-1.9075,.0973;.8601,-1.7958,-.5745;-.8918,-2.6124,.8522;-1.4237,-1.1687,-1.0156;.4561,-2.5603,.5154;-.0699,-1.1077,-1.3417;3.0268,-.8253,-.3103;-2.43,1.6916,.134;2.5708,.1027,.6262;4.372,-.8556,-.6859;-.6713,2.9315,-.8966;3.4784,1.0041,1.1861;5.2634,.0494,-.1188;4.8228,.985,.8214;.8161,3.1269,-.7127;-4.0162,-.6564,-.8109;-5.0753,-1.4878,.3301;-4.8258,.8482,1.0082;-4.1322,-.2269,2.2265;-1.2283,-3.19,1.7053;-2.1339,-.6212,-1.62;1.1961,-3.0936,1.1008;.2651,-.5199,-2.1882;-1.9689,.5129,1.7084;1.5266,.1336,.9082;4.6986,-1.5865,-1.4168;-1.2183,3.8748,-.8284;-.9011,2.4639,-1.8566;3.1207,1.7289,1.9094;6.307,.0232,-.4131;5.52,1.6893,1.2607;1.1862,3.8123,-1.4805;1.038,3.5575,.2674;1.3522,2.1809,-.8091; 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 Fenoxycarb CONF47 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1161 A 1029 A 1029 1485 1161 80 80 1812.6222314369 41 41 41 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 -0.0442838565 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.547283 0.000000 4.570457 5.179890 0.000000 4.286364 6.641993 2.274167 0.000000 3.012743 5.984734 2.232499 2.286682 0.000000 1.440438 6.459161 4.265425 3.332668 2.507452 0.000000 2.456890 6.845431 3.603517 2.833924 1.458982 1.526181 0.000000 1.375253 4.175364 4.023587 4.289083 3.116895 2.444065 3.194355 0.000000 4.152420 1.395264 4.396115 5.621752 4.811478 5.088366 5.539338 2.780213 0.000000 2.347210 3.677901 4.721054 5.460006 3.961106 3.646809 4.181489 1.398990 2.402351 0.000000 2.455112 3.680074 3.445466 3.713555 3.269125 2.955101 3.658187 1.397813 2.409035 2.419862 0.000000 3.635250 2.410791 4.890401 6.039371 4.739277 4.826554 5.269985 2.419076 1.391224 1.390283 2.795340 0.000000 3.704150 2.403806 3.660230 4.516032 4.168270 4.326156 4.859420 2.413981 1.388189 2.784354 1.393794 2.415678 0.000000 6.339056 1.382464 5.078278 6.897310 6.193530 7.151907 7.263803 4.997827 2.388783 4.460998 4.519045 3.209472 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8.063003 5.540662 7.372588 4.485252 5.568660 4.399416 6.441149 2.492088 2.513234 4.424335 6.459037 5.550043 0.000000 6.987146 5.567322 2.640173 4.619275 4.721552 6.873497 6.160510 6.176646 5.422009 6.491020 5.481096 6.150383 5.057705 4.847394 3.940353 3.796510 5.612395 2.160656 3.649585 5.505361 4.609635 1.093215 6.668132 7.926631 6.501792 6.700017 7.261700 5.575344 6.704942 4.822044 4.515244 3.517426 6.534262 2.528247 3.076836 3.221446 6.380911 4.956279 1.772542 0.000000 6.302103 4.027070 2.670730 4.575154 4.730426 6.400415 6.077090 5.262775 4.013891 5.547129 4.355168 5.003595 3.622252 3.477046 3.928579 2.804246 4.284196 2.160002 3.144319 4.507422 4.016660 1.091594 6.072006 7.487974 6.576169 6.714925 6.467408 4.545532 5.611768 3.221447 4.488819 2.677839 5.075503 3.078462 2.500900 3.274507 5.418685 4.679334 1.772017 1.775534 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 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0.4477003 0.1888069 0.1483191 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= 1029 RedAO= T EigKep= 1.22D-06 NBF= 1029 NBsUse= 1026 1.00D-06 EigRej= 9.21D-07 NBFU= 1026 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= 1147 1147 1147 1147 1147 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.25733755185 -1015.32257052813 -0.065232976277 -1015.32260875404 -0.000038225911 -1015.32288461580 -0.000275861766 -1015.32289909061 -0.000014474801 -1015.32290294247 -0.000003851861 -1015.32290315050 -0.000000208034 -1015.32290317975 -0.000000029252 -1015.32290318100 -0.000000001244 -1015.32290318118 -0.000000000189 -1015.32290318125 -0.000000000069 -1015.32290318 11 1.010716420205e+03 -5.993716804884e+03 2.155097808488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412861802 LenY= 1411512720 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.77529 5.78674 5.82874 5.83884 5.84552 5.87666 5.88906 5.90351 5.91600 5.92758 5.93296 5.94768 5.95835 5.97173 5.99407 6.01328 6.01617 6.03521 6.05904 6.14472 6.16817 6.20961 6.28696 6.30087 6.34527 6.38106 6.40628 6.41634 6.53357 6.68258 6.70164 6.75450 6.76337 6.81873 6.84787 7.03931 7.09383 7.11215 7.12078 7.12394 7.14070 7.15381 7.18108 7.19374 7.19805 7.21787 7.23290 7.24958 7.26663 7.27723 7.29541 7.30914 7.32117 7.32617 7.33575 7.35184 7.35650 7.36611 7.37302 7.38929 7.40015 7.42448 7.43460 7.44378 7.45227 7.45642 7.46081 7.48518 7.50017 7.50546 7.54058 7.55259 7.56126 7.58049 7.58449 7.61696 7.63084 7.63475 7.64816 7.67006 7.68909 7.71425 7.77743 7.79208 7.86427 7.86816 7.90942 7.92072 7.92505 7.94220 7.94929 7.96426 7.96622 7.98264 7.99208 8.01732 8.02112 8.02964 8.05009 8.13763 8.14721 8.19014 8.21411 8.23664 8.25085 8.27807 8.29966 8.31095 8.32613 8.33066 8.35302 8.41304 8.42923 8.46961 8.47599 8.47755 8.49842 8.57144 8.66043 8.75915 9.38684 9.38896 10.43575 10.64754 10.84222 11.20769 11.35521 14.40564 14.44842 14.45431 14.46282 14.46767 14.49204 14.50464 14.52391 14.55747 14.60537 14.63124 14.68578 14.80534 15.00218 15.03406 15.04124 15.06996 15.11264 15.14134 15.23487 24.02213 24.05749 24.27211 24.31385 24.50029 24.52822 24.96172 24.97664 24.97722 24.99268 25.20615 25.37458 25.38496 25.40734 25.42766 25.80021 25.81771 36.15563 50.24554 50.27934 50.31613 50.48678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.768435 -0.797422 -0.568601 -0.838676 -0.594190 0.147935 0.070292 0.337694 0.490101 -0.289112 -0.312590 -0.029764 -0.132577 0.326834 1.103431 -0.248350 -0.313509 -0.017556 0.076093 -0.031286 -0.372390 -0.541212 0.189424 0.155199 0.163328 0.165161 0.157060 0.174640 0.161917 0.164895 0.235480 0.216948 0.150121 0.163270 0.179360 0.146424 0.150008 0.153081 0.157391 0.161124 0.258458 -0.00000 0.0258 0.6267 2.3043 2.3882 -124.4233 -134.9915 -126.0635 11.7567 -6.7322 -1.2662 4.0694 -6.4987 2.4293 11.7567 -6.7322 -1.2662 -23.5218 35.4687 2.3631 27.6851 -23.2300 24.2974 -19.3288 6.3339 16.5345 -2.5324 -5971.9190 -2522.0932 -683.1368 187.7130 -174.9278 -2.2365 -56.8260 -38.6158 -10.2567 -1682.6635 -1230.4342 -535.1520 107.6392 -12.2667 30.8891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Fenoxycarb CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.3229032 RMSD=3.820e-09 Dipole=0.0455942,0.2926873,0.8916613 Quadrupole=2.692726,-4.9944417,2.3017157,8.4050052,-5.4805965,-0.8901978 PG=C01 [X(C17H19N1O4)] 0 -3.1412762646 -2.0367738363 0.5088026086 0 2.2088333096 -1.7522077867 -0.9291449214 0 -1.1294038912 2.0530305726 0.1697627017 0 -3.2207751042 2.0678842172 -0.7234231709 0 -2.7421354622 0.8756853308 1.1682640069 0 -4.1032242374 -1.0043805865 0.2195251775 0 -4.0083979346 0.152218524 1.2107440294 0 -1.8354167527 -1.9074674467 0.0973040503 0 0.8601029891 -1.7958376253 -0.574483197 0 -0.8917988845 -2.6123955411 0.8521778198 0 -1.4236577231 -1.1687020739 -1.0156031192 0 0.45607331 -2.5602989799 0.51540802 0 -0.06991899 -1.1077099355 -1.3416915268 0 3.0267796107 -0.825262459 -0.3103203118 0 -2.4300113896 1.6916018076 0.1339559441 0 2.5708222814 0.1027285268 0.626184365 0 4.3719792822 -0.8555797113 -0.6858719988 0 -0.6713136372 2.9314736626 -0.8966049267 0 3.4784366697 1.0041175006 1.1861463723 0 5.2633626643 0.0494379954 -0.1187865585 0 4.8227576218 0.9850372013 0.8214287926 0 0.8161482109 3.1268782844 -0.7126954201 0 -4.0161864046 -0.6563698484 -0.810943942 0 -5.0753445373 -1.4877799183 0.3300712072 0 -4.8257884658 0.8481519087 1.0081870192 0 -4.1321966733 -0.2268642345 2.2264562404 0 -1.228258742 -3.1900266703 1.7052985178 0 -2.1338688378 -0.6212462689 -1.6199852743 0 1.196096266 -3.0936014205 1.1007626027 0 0.2651476863 -0.5198940086 -2.1882416841 0 -1.9688789094 0.5128930363 1.7084135971 0 1.5266490994 0.1336008279 0.9081852059 0 4.6986144319 -1.5864738451 -1.4168131368 0 -1.2182535648 3.8747970018 -0.8283798478 0 -0.9010847405 2.4639318096 -1.8565669073 0 3.1206892335 1.7288831012 1.9094337101 0 6.3069617635 0.0231983273 -0.4131486003 0 5.5199754587 1.6893277922 1.2606837586 0 1.1861885949 3.8123416507 -1.4804991248 0 1.0380056577 3.5574650415 0.2673524174 0 1.3521813333 2.1808607984 -0.8091118472