Gaussian 16 GINC-BELVIS20 APULGAR Optimization furalaxyl CONF5 water EM64L-G16RevC.01 11-Jul-2022 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=Water) 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:-2.5919,.0744,-1.3749;1.5217,-1.6023,-.6308;-1.6481,-1.411,.9168;-3.9118,.7591,.2863;-.4034,.3402,.2344;-1.5532,1.2275,.4082;.8764,.9603,.1147;1.2181,1.563,-1.1015;1.745,.9781,1.2109;-1.7683,1.674,1.844;-.5849,-.9791,.4805;-2.8152,.6363,-.2024;2.4383,2.2215,-1.1935;2.9625,1.6418,1.0728;.3208,1.4782,-2.2986;1.448,.2732,2.5022;3.3052,2.2668,-.1127;.4943,-1.9252,.1871;.6279,-3.2115,.611;1.8208,-3.7025,.0194;2.3149,-2.6811,-.7245;-3.7044,-.5233,-2.0397;-1.3398,2.1223,-.1851;-.8689,2.1624,2.2171;-2.5718,2.4067,1.8951;-2.0159,.8446,2.5041;2.7166,2.6924,-2.1282;3.646,1.669,1.9126;-.0505,.4663,-2.4524;-.5495,2.1313,-2.2137;.8575,1.7794,-3.1965;.3921,.2672,2.7643;1.7764,-.7679,2.4648;1.9847,.7434,3.3249;4.252,2.7836,-.1988;-.0403,-3.741,1.2701;2.253,-4.6829,.1301;3.185,-2.5858,-1.3536;-4.1776,-1.2818,-1.4188;-3.3017,-.9928,-2.9312;-4.4433,.2222,-2.329; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3993984/Gau-8679.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3993984/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 furalaxyl CONF5 water 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 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 12 22 18 21 11 12 6 7 11 10 12 23 8 9 13 15 14 16 24 25 26 18 17 27 17 28 29 30 31 32 33 34 35 19 20 36 21 37 38 39 40 41 1.3192 1.4272 1.3524 1.3422 1.2277 1.2068 1.4627 1.4272 1.3543 1.519 1.5214 1.0947 1.3997 1.3987 1.3896 1.4985 1.3936 1.5008 1.0894 1.0886 1.0885 1.4649 1.3863 1.0829 1.3833 1.0831 1.0888 1.0915 1.0886 1.0879 1.0923 1.089 1.0821 1.361 1.4191 1.0776 1.3567 1.0772 1.078 1.0885 1.0851 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 12 18 6 6 7 5 5 5 10 10 12 5 5 8 7 7 13 7 7 14 6 6 6 24 24 25 3 3 5 1 1 4 8 8 17 9 9 17 8 8 8 29 29 30 9 9 9 32 32 33 13 13 14 2 2 11 18 18 20 19 19 21 2 2 20 1 1 1 39 39 40 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 21 7 11 11 10 12 23 12 23 23 8 9 9 13 15 15 14 16 16 24 25 26 25 26 26 5 18 18 4 6 6 17 27 27 17 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 11 19 19 20 36 36 21 37 37 20 38 38 39 40 41 40 41 41 117.4172 107.4103 116.8307 117.6446 123.9628 113.7016 111.6323 106.1542 112.0924 107.4359 105.175 118.6089 119.7795 121.5987 118.4213 121.5755 119.981 118.0908 123.0579 118.8075 109.7917 110.2889 112.4246 106.9511 108.7646 108.4522 121.557 118.8143 119.6064 123.8472 112.446 123.4825 120.8614 119.269 119.8645 121.1035 119.1059 119.7901 111.6978 112.4285 110.3721 107.1689 107.9798 106.9579 113.7036 111.0186 110.4697 107.143 107.3784 106.8058 119.9007 120.0488 120.0487 121.78 109.8448 128.3425 106.2386 126.4453 127.3147 105.9186 127.5401 126.5412 110.5859 116.5253 132.8872 111.4038 105.937 111.4685 109.1743 109.4956 109.2675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 12 12 12 21 21 18 18 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 5 12 12 12 23 23 23 5 5 10 10 23 23 5 5 9 9 5 5 8 8 7 7 15 15 7 7 7 13 13 13 7 7 16 16 7 7 7 14 14 14 3 3 5 5 8 8 27 27 9 9 28 28 2 2 11 11 18 18 36 36 19 19 37 37 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 12 12 22 22 22 18 18 21 21 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 6 39 40 41 11 19 20 38 10 12 23 10 12 23 8 9 8 9 3 18 3 18 24 25 26 24 25 26 24 25 26 1 4 1 4 1 4 13 15 13 15 14 16 14 16 17 27 17 27 29 30 31 29 30 31 17 28 17 28 32 33 34 32 33 34 2 19 2 19 14 35 14 35 13 35 13 35 20 36 20 36 21 37 21 37 2 38 2 38 -5.7038 179.5788 -56.8605 -175.4678 65.7779 -178.3555 -0.2721 0.0066 179.6032 -82.7644 149.2132 35.1307 83.5634 -44.4589 -158.5414 -76.5537 102.1581 118.069 -63.2192 -4.6078 173.6534 160.6599 -21.079 56.7437 174.3499 -64.4776 -175.471 -57.8648 63.3077 -60.409 57.1972 178.3697 -42.0694 143.1907 -170.9478 14.3123 72.6188 -102.1211 176.9409 -4.7744 -1.7464 176.5383 -177.3434 5.0951 1.3288 -176.2327 0.8124 179.9815 -177.5005 1.6686 -45.5616 74.9647 -165.7037 132.6968 -106.7769 12.5547 0.0307 179.7714 177.6984 -2.5609 -34.409 86.4921 -155.211 148.0461 -91.0528 27.2441 160.7116 -16.9897 -17.5974 164.7014 0.5008 -179.9772 -178.6633 0.8586 -0.9346 179.5434 179.3264 -0.1955 0.4164 -179.9794 178.3391 -2.0568 -0.3983 179.6983 -179.9979 0.0987 0.2451 -179.2623 -179.8503 0.6424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1935.5810403013 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= 1.09D-06 NBF= 598 NBsUse= 595 1.00D-06 EigRej= 6.77D-07 NBFU= 595 Berny optimization. local minimum Step number 15 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00435 0.00567 0.00632 0.00785 0.01269 0.01435 0.01521 0.01585 0.01671 0.01890 0.01984 0.02090 0.02146 0.02169 0.02236 0.02247 0.02268 0.02292 0.02308 0.02557 0.02621 0.02634 0.02656 0.03090 0.04125 0.05024 0.05121 0.05526 0.05646 0.05893 0.06255 0.06945 0.07121 0.07237 0.07382 0.07399 0.10350 0.10757 0.13959 0.15311 0.15926 0.15943 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16008 0.16014 0.16018 0.16037 0.16108 0.16116 0.16549 0.19288 0.21923 0.22131 0.22445 0.22973 0.23496 0.24543 0.24791 0.24908 0.24922 0.24944 0.25103 0.26135 0.26511 0.27372 0.28573 0.30393 0.31480 0.32279 0.32787 0.32968 0.34296 0.34537 0.34598 0.34615 0.34822 0.34920 0.34939 0.34962 0.34979 0.35041 0.35155 0.35325 0.35451 0.35630 0.35647 0.35743 0.35811 0.36253 0.36307 0.36347 0.38090 0.38511 0.40797 0.41470 0.42068 0.43152 0.44792 0.46426 0.47315 0.47482 0.48082 0.48582 0.53365 0.54449 0.55017 0.57025 0.62138 0.89816 0.99617 -7.72577078e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A70 A71 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 2.51905 2.73816 2.59871 2.57353 2.35152 2.29783 2.79867 2.73116 2.57329 2.88417 2.88950 2.06532 2.65859 2.65611 2.63882 2.84640 2.64633 2.84990 2.06126 2.06139 2.06056 2.77458 2.63290 2.04954 2.62709 2.04984 2.06410 2.06703 2.06185 2.05784 2.07032 2.06268 2.04924 2.58365 2.69452 2.03739 2.57426 2.03813 2.03725 2.06099 2.05470 2.06067 2.03721 1.86649 2.03208 2.05684 2.17006 1.97701 1.95738 1.84579 1.95710 1.89150 1.82350 2.06786 2.08861 2.12664 2.06387 2.11925 2.09938 2.05808 2.14421 2.07933 1.90913 1.91539 1.94090 1.88995 1.90693 1.90078 2.11600 2.06661 2.10032 2.15816 1.96300 2.15854 2.10944 2.07850 2.09514 2.11388 2.07492 2.09438 1.93658 1.95619 1.92591 1.86516 1.89665 1.88088 1.97256 1.92191 1.92706 1.87068 1.89144 1.87686 2.09391 2.09442 2.09478 2.12743 1.91269 2.24286 1.86206 2.19346 2.22764 1.85416 2.22467 2.20436 1.92936 2.02198 2.33183 1.91870 1.83714 1.92341 1.92905 1.92437 1.92953 -0.06389 -3.11872 -1.05432 -3.13212 1.07027 -3.12517 -0.00354 -0.00139 3.13405 -1.49415 2.55215 0.57493 1.42325 -0.81363 -2.79086 -1.35728 1.77099 2.02467 -1.13025 -0.05303 3.06366 2.84508 -0.32142 1.01331 3.08441 -1.09451 -3.03285 -0.96175 1.14252 -1.02913 1.04196 -3.13695 -0.73661 2.49176 -2.98399 0.24439 1.25434 -1.80047 3.09436 -0.08701 -0.03360 3.06822 -3.09706 0.10499 0.03074 -3.05040 0.01111 3.13696 -3.09118 0.03468 -0.83502 1.24862 -2.93827 2.26600 -1.93355 0.16275 -0.00544 3.13735 3.07802 -0.06238 -0.58991 1.50154 -2.71167 2.61284 -1.57889 0.49108 2.82960 -0.28795 -0.28779 2.87785 0.01325 -3.14088 -3.11245 0.01660 -0.01618 3.13795 3.12420 -0.00484 0.00683 3.13987 3.12676 -0.02339 -0.00747 3.13476 -3.14029 0.00194 0.00550 -3.12846 -3.13672 0.01251 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 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 0.00001 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0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00011 -0.00019 0.00018 0.00019 0.00020 0.00008 0.00015 -0.00020 -0.00007 -0.00006 -0.00004 -0.00008 0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00008 -0.00005 0.00010 0.00002 0.00019 0.00010 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00012 -0.00019 -0.00008 -0.00015 -0.00008 -0.00015 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00003 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00004 0.00004 0.00005 -0.00001 -0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00005 0.00004 0.00004 -0.00003 -0.00011 0.00006 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00005 -0.00009 0.00003 -0.00001 -0.00007 -0.00002 -0.00003 0.00002 0.00017 0.00000 0.00012 -0.00005 0.00000 0.00005 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00002 -0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00003 0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00007 0.00000 0.00007 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00004 0.00001 -0.00016 -0.00027 0.00036 0.00037 0.00038 0.00013 0.00012 -0.00017 -0.00006 -0.00003 -0.00002 -0.00007 -0.00002 -0.00001 -0.00006 0.00002 0.00005 0.00001 0.00004 0.00007 -0.00000 0.00009 0.00001 -0.00004 -0.00007 -0.00006 -0.00003 -0.00006 -0.00004 -0.00002 -0.00005 -0.00004 -0.00004 -0.00015 -0.00002 -0.00012 0.00001 -0.00010 0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 -0.00000 0.00001 0.00002 0.00003 0.00003 -0.00022 -0.00022 -0.00020 -0.00024 -0.00023 -0.00021 0.00001 0.00001 0.00002 0.00001 0.00015 0.00015 0.00016 0.00014 0.00014 0.00015 -0.00013 -0.00011 -0.00006 -0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00007 -0.00004 -0.00009 -0.00007 -0.00003 -0.00003 0.00002 0.00015 0.00001 0.00011 -0.00003 2.51906 2.73821 2.59875 2.57354 2.35152 2.29781 2.79868 2.73115 2.57327 2.88417 2.88952 2.06531 2.65860 2.65611 2.63882 2.84639 2.64634 2.84990 2.06127 2.06140 2.06056 2.77459 2.63292 2.04954 2.62709 2.04984 2.06410 2.06703 2.06185 2.05785 2.07032 2.06268 2.04924 2.58364 2.69454 2.03739 2.57427 2.03813 2.03725 2.06098 2.05470 2.06067 2.03719 1.86648 2.03210 2.05684 2.17005 1.97698 1.95742 1.84580 1.95709 1.89148 1.82352 2.06788 2.08859 2.12663 2.06387 2.11924 2.09938 2.05809 2.14421 2.07933 1.90914 1.91539 1.94093 1.88993 1.90693 1.90078 2.11603 2.06663 2.10027 2.15816 1.96303 2.15852 2.10945 2.07850 2.09513 2.11387 2.07492 2.09439 1.93657 1.95621 1.92592 1.86516 1.89664 1.88088 1.97256 1.92193 1.92707 1.87068 1.89143 1.87686 2.09391 2.09442 2.09478 2.12736 1.91269 2.24293 1.86205 2.19347 2.22763 1.85416 2.22465 2.20437 1.92936 2.02198 2.33183 1.91867 1.83711 1.92339 1.92906 1.92441 1.92955 -0.06405 -3.11899 -1.05396 -3.13174 1.07065 -3.12504 -0.00342 -0.00156 3.13400 -1.49418 2.55213 0.57486 1.42323 -0.81365 -2.79092 -1.35726 1.77104 2.02468 -1.13021 -0.05295 3.06366 2.84516 -0.32141 1.01326 3.08433 -1.09457 -3.03287 -0.96180 1.14248 -1.02916 1.04191 -3.13699 -0.73665 2.49162 -2.98400 0.24427 1.25435 -1.80057 3.09438 -0.08700 -0.03361 3.06819 -3.09709 0.10495 0.03074 -3.05040 0.01112 3.13698 -3.09115 0.03470 -0.83524 1.24840 -2.93847 2.26576 -1.93378 0.16253 -0.00543 3.13736 3.07803 -0.06237 -0.58976 1.50169 -2.71151 2.61298 -1.57875 0.49123 2.82947 -0.28807 -0.28784 2.87780 0.01325 -3.14089 -3.11246 0.01659 -0.01619 3.13795 3.12420 -0.00485 0.00680 3.13980 3.12672 -0.02347 -0.00755 3.13473 -3.14032 0.00196 0.00565 -3.12844 -3.13661 0.01248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000752 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.532980e-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 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 12 22 18 21 11 12 6 7 11 10 12 23 8 9 13 15 14 16 24 25 26 18 17 27 17 28 29 30 31 32 33 34 35 19 20 36 21 37 38 39 40 41 1.333 1.449 1.3752 1.3619 1.2444 1.216 1.481 1.4453 1.3617 1.5262 1.5291 1.0929 1.4069 1.4056 1.3964 1.5062 1.4004 1.5081 1.0908 1.0908 1.0904 1.4682 1.3933 1.0846 1.3902 1.0847 1.0923 1.0938 1.0911 1.089 1.0956 1.0915 1.0844 1.3672 1.4259 1.0781 1.3622 1.0785 1.0781 1.0906 1.0873 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 12 18 6 6 7 5 5 5 10 10 12 5 5 8 7 7 13 7 7 14 6 6 6 24 24 25 3 3 5 1 1 4 8 8 17 9 9 17 8 8 8 29 29 30 9 9 9 32 32 33 13 13 14 2 2 11 18 18 20 19 19 21 2 2 20 1 1 1 39 39 40 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 21 7 11 11 10 12 23 12 23 23 8 9 9 13 15 15 14 16 16 24 25 26 25 26 26 5 18 18 4 6 6 17 27 27 17 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 11 19 19 20 36 36 21 37 37 20 38 38 39 40 41 40 41 41 116.7238 106.9418 116.4299 117.8483 124.3354 113.2743 112.1497 105.7558 112.1335 108.3751 104.4786 118.4799 119.6683 121.8473 118.2512 121.4239 120.2854 117.9196 122.8543 119.1371 109.3853 109.7438 111.2054 108.2864 109.2592 108.9068 121.2377 118.4081 120.3393 123.6536 112.4719 123.6751 120.8622 119.0892 120.0424 121.1163 118.8844 119.9992 110.9577 112.0814 110.3467 106.8656 108.6702 107.7666 113.0192 110.1175 110.4126 107.1821 108.3717 107.5364 119.9723 120.0017 120.0221 121.8927 109.5891 128.5066 106.6879 125.6758 127.6342 106.2353 127.4641 126.3006 110.5441 115.8508 133.6038 109.9332 105.2602 110.2031 110.5264 110.2585 110.5541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 12 12 12 21 21 18 18 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 5 12 12 12 23 23 23 5 5 10 10 23 23 5 5 9 9 5 5 8 8 7 7 15 15 7 7 7 13 13 13 7 7 16 16 7 7 7 14 14 14 3 3 5 5 8 8 27 27 9 9 28 28 2 2 11 11 18 18 36 36 19 19 37 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 12 12 22 22 22 18 18 21 21 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 6 39 40 41 11 19 20 38 10 12 23 10 12 23 8 9 8 9 3 18 3 18 24 25 26 24 25 26 24 25 26 1 4 1 4 1 4 13 15 13 15 14 16 14 16 17 27 17 27 29 30 31 29 30 31 17 28 17 28 32 33 34 32 33 34 2 19 2 19 14 35 14 35 13 35 13 35 20 36 20 36 21 37 21 37 2 38 2 -3.6607 -178.6895 -60.4083 -179.4571 61.322 -179.059 -0.203 -0.0798 179.5681 -85.6084 146.2274 32.941 81.5463 -46.6178 -159.9042 -77.7662 101.4701 116.0053 -64.7583 -3.0382 175.5349 163.0109 -18.416 58.0582 176.7234 -62.711 -173.7692 -55.104 65.4616 -58.9651 59.7001 -179.7342 -42.2049 142.7675 -170.9699 14.0025 71.8682 -103.1594 177.2939 -4.985 -1.925 175.7961 -177.4485 6.0153 1.7613 -174.7749 0.6364 179.7347 -177.1116 1.9868 -47.8432 71.5405 -168.3504 129.8321 -110.7843 9.3248 -0.3114 179.7569 176.3574 -3.5742 -33.7994 86.032 -155.3672 149.7046 -90.4639 28.1369 162.124 -16.4986 -16.4889 164.8885 0.7594 -179.9592 -178.3304 0.9511 -0.9272 179.7916 179.0037 -0.2775 0.3914 179.9013 179.1501 -1.34 -0.4281 179.6085 -179.9254 0.1113 0.3152 -179.2473 -179.7209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0500543628 PCM SMD-Coulomb. 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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:2.7718,-.0161,-1.0751;-1.5954,1.4956,-.8474;1.4477,1.6181,1.0192;3.9264,-.4687,.7995;.3956,-.2677,.3141;1.5799,-1.0702,.6972;-.8211,-1.0019,.0505;-.9507,-1.6644,-1.1838;-1.8298,-1.0509,1.0281;1.6444,-1.3746,2.1914;.455,1.0806,.4956;2.8821,-.4609,.1766;-2.1032,-2.4196,-1.4108;-2.9698,-1.8173,.7561;.0935,-1.5296,-2.2609;-1.7663,-.2585,2.3097;-3.1043,-2.5035,-.4454;-.6476,1.9389,.0449;-.9041,3.2401,.3772;-2.0765,3.6221,-.3387;-2.4505,2.5327,-1.0662;3.963,.5542,-1.6713;1.4853,-2.0154,.1569;.7406,-1.9061,2.492;2.5031,-2.0141,2.4005;1.7349,-.4591,2.7769;-2.2192,-2.9325,-2.3593;-3.7562,-1.8694,1.5014;.3603,-.4821,-2.4175;1.017,-2.0577,-2.0067;-.2766,-1.9402,-3.2016;-.752,-.1417,2.6883;-2.1704,.7474,2.1511;-2.3694,-.737,3.0834;-3.9933,-3.0945,-.6361;-.3237,3.8411,1.0586;-2.5758,4.5779,-.3176;-3.2548,2.341,-1.7578;4.2932,1.4162,-1.0906;3.6644,.8598,-2.6711;4.7548,-.194,-1.7201; 0.3735228 0.2674408 0.2154745 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= 620 619 620 620 620 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= 1.15D-06 NBF= 598 NBsUse= 595 1.00D-06 EigRej= 7.19D-07 NBFU= 595 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= 620 620 620 620 620 MxSgAt= 41 MxSgA2= 41. 1 -2.42230576e+00 -2.97872661e-01 -1.47463620e+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 0.008795353 -0.002035119 -0.007350380 0.003864322 0.014843989 -0.008536745 -0.018884529 -0.008439486 0.008246402 -0.015065596 0.000944558 0.006454059 -0.000852483 -0.001389715 -0.000577914 -0.002782622 0.006937444 0.000085433 0.003677379 0.002724299 -0.000656616 -0.001313322 0.000881177 -0.002814479 0.000147551 -0.000784265 0.003573225 -0.000049030 0.002991420 0.005739399 0.015620321 0.000245173 -0.004704152 0.007317625 0.005724819 0.002364875 0.001925629 0.002369944 -0.004159221 0.003611684 0.000360090 0.003463049 -0.001278671 0.000097662 -0.004351101 -0.001278897 -0.001231847 0.004988250 0.004215336 0.002389378 -0.000460132 -0.012012624 0.001206049 0.007110964 -0.002687345 -0.006467423 0.004268748 0.001330398 -0.006938259 0.002041353 0.013034205 -0.007319298 -0.005848341 -0.008485003 -0.005690419 -0.007771696 -0.000969005 -0.001334038 -0.000759977 0.001970643 -0.000184251 -0.000296973 -0.002167874 0.000457409 -0.001178241 -0.000153085 -0.002108224 -0.000347367 0.000051973 0.000340164 -0.001234277 0.000433878 -0.000184002 0.001155843 -0.001071709 -0.002097710 0.000828048 -0.001870421 0.000661463 0.001103300 0.001403431 0.000689149 -0.001408091 -0.001405772 -0.000222746 -0.001213078 0.000312959 -0.002098363 -0.001280577 0.001415227 0.001328634 0.000991064 0.001478208 0.000764633 -0.000162789 -0.000705516 0.000633498 0.000240554 0.000529914 -0.000739114 0.000039054 -0.000010868 0.000726345 -0.000272422 0.000380601 -0.000453857 0.003156685 0.001932265 -0.000392287 -0.001582631 -0.000404530 0.002793127 0.001116894 0.018884529 0.004650393 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1015.23916875429 -1015.23916975304 -0.000000998755 -1015.23916975297 0.000000000073 -1015.23916976752 -0.000000014547 -1015.23916976792 -0.000000000401 -1015.23916976808 -0.000000000161 -1015.23916976815 -0.000000000078 -1015.23916976820 -0.000000000043 -1015.23916977 8 1.010989530168e+03 -6.211055429370e+03 2.263908282705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774087974 LenY= 3773702954 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) PT115204.600S 2022-07-12T00:05:21.000 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 -0.104828 0.108407 -0.370560 -0.371849 0.558417 0.113223 -0.498909 0.202322 0.261745 -0.560367 -0.390727 -0.083876 -0.398582 -0.321287 -0.486592 -0.677388 -0.175710 0.692074 -0.405254 -0.244740 -0.029142 -0.245441 0.239450 0.175133 0.175149 0.194451 0.153038 0.153949 0.173432 0.185745 0.167517 0.177149 0.201922 0.173170 0.160689 0.176892 0.175857 0.188046 0.181540 0.186748 0.189187 -0.00000 -19.20509 -19.17821 -19.12594 -19.10869 -14.36437 -10.31772 -10.29869 -10.24031 -10.23629 -10.23359 -10.21942 -10.21671 -10.19048 -10.18890 -10.18838 -10.18105 -10.17502 -10.17118 -10.17113 -10.16112 -10.16087 -10.16003 -1.12903 -1.12236 -1.05837 -1.03379 -0.96128 -0.86219 -0.81773 -0.80177 -0.78837 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0.22364 0.22464 0.22623 0.23022 0.23096 0.23522 0.23715 0.23897 0.24232 0.24523 0.25508 0.25682 0.25899 0.26354 0.26668 0.27016 0.27255 0.27544 0.28289 0.28353 0.29012 0.29098 0.29469 0.29963 0.30262 0.30666 0.31026 0.31225 0.31618 0.31869 0.32514 0.32693 0.33349 0.33934 0.34188 0.34743 0.35090 0.35429 0.35537 0.35712 0.36200 0.36603 0.37252 0.37730 0.38043 0.38523 0.39625 0.40000 0.40198 0.40564 0.41151 0.41610 0.42323 0.43016 0.43805 0.44170 0.44446 0.45650 0.46343 0.46982 0.48288 0.48624 0.49665 0.50080 0.50783 0.51219 0.52215 0.52563 0.53451 0.53929 0.54519 0.55326 0.56132 0.56189 0.57072 0.57555 0.58121 0.58759 0.59248 0.59925 0.60432 0.61226 0.61574 0.62015 0.62573 0.63279 0.63882 0.64233 0.64966 0.65560 0.66137 0.66426 0.66840 0.67138 0.68073 0.68871 0.69232 0.69616 0.70457 0.70730 0.71326 0.72064 0.72244 0.72628 0.73173 0.73469 0.73899 0.74690 0.74824 0.75417 0.75830 0.76498 0.76634 0.77653 0.77715 0.78910 0.79280 0.79979 0.80414 0.80614 0.81628 0.82043 0.82479 0.83818 0.84402 0.85348 0.85874 0.86500 0.87969 0.89169 0.90121 0.90523 0.91839 0.93009 0.94273 0.94722 0.95476 0.96671 0.97452 0.98880 0.99301 1.01401 1.01719 1.02410 1.03053 1.03980 1.05100 1.05774 1.07059 1.07320 1.08040 1.09231 1.09580 1.10789 1.11461 1.11971 1.13117 1.13440 1.14791 1.16430 1.17310 1.17743 1.18520 1.19101 1.19933 1.20573 1.22246 1.22906 1.25575 1.26451 1.27038 1.28351 1.29522 1.31025 1.31924 1.32509 1.33320 1.34845 1.35995 1.36910 1.37926 1.39074 1.40536 1.41530 1.41593 1.44780 1.44888 1.46473 1.46905 1.49157 1.49767 1.50369 1.51586 1.51816 1.52479 1.53081 1.53769 1.54344 1.54834 1.55215 1.55758 1.56670 1.57077 1.58099 1.58191 1.59370 1.59472 1.60140 1.60788 1.61488 1.62986 1.63199 1.64719 1.64872 1.65841 1.66380 1.67123 1.68034 1.68981 1.69618 1.69928 1.71134 1.71656 1.73051 1.73972 1.74414 1.74735 1.75631 1.76856 1.77695 1.78861 1.80113 1.80465 1.80927 1.82664 1.82979 1.83646 1.84624 1.85146 1.86303 1.86403 1.86880 1.88541 1.89086 1.90362 1.91260 1.92270 1.92790 1.93447 1.94023 1.94951 1.95248 1.96103 1.97148 1.98185 1.98702 2.00784 2.01838 2.01949 2.03049 2.04419 2.06245 2.07578 2.08192 2.10453 2.10591 2.12167 2.13593 2.15170 2.16358 2.16586 2.20023 2.20201 2.21002 2.22169 2.23589 2.24133 2.25294 2.26621 2.28067 2.29771 2.31553 2.33994 2.36301 2.37482 2.38603 2.39963 2.41925 2.43984 2.45141 2.45744 2.48091 2.49203 2.49673 2.50395 2.51326 2.52315 2.53093 2.54121 2.55289 2.56491 2.58040 2.58623 2.59746 2.59934 2.61248 2.62001 2.62478 2.63098 2.64855 2.65962 2.68177 2.69045 2.70731 2.71213 2.72277 2.72853 2.73993 2.74955 2.75164 2.76268 2.76767 2.77137 2.77514 2.78150 2.78717 2.79794 2.80454 2.81074 2.81448 2.82201 2.82794 2.83965 2.84963 2.86131 2.87703 2.88244 2.89854 2.90910 2.92573 2.94232 2.94830 2.96698 2.97236 2.98365 3.00161 3.01007 3.02475 3.03029 3.03929 3.04941 3.05794 3.10480 3.11478 3.12205 3.14612 3.15881 3.17599 3.18906 3.20115 3.20298 3.21708 3.22636 3.25289 3.26345 3.28728 3.29927 3.34117 3.35461 3.37163 3.39332 3.42720 3.43568 3.44780 3.51304 3.52329 3.55791 3.58894 3.59024 3.60321 3.64572 3.66222 3.70083 3.72602 3.79253 3.79635 3.81606 3.82703 3.83000 3.85377 3.86004 3.86918 3.87969 3.95626 4.01568 4.03368 4.04286 4.06334 4.07751 4.09602 4.11172 4.12763 4.14737 4.20076 4.27722 4.31997 4.34738 4.36986 4.45537 4.85780 4.90041 5.03956 5.06576 5.07661 5.09140 5.16673 5.22188 5.30222 5.41633 5.55249 5.62780 5.79905 5.84888 5.87697 23.64665 23.71527 23.82509 23.85252 23.88382 23.92808 23.93303 23.93915 23.95783 24.00412 24.02452 24.02703 24.08936 24.10485 24.13508 24.18929 24.20757 35.62859 49.91490 49.93533 50.02310 50.06392 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 -0.122942 0.084154 -0.383767 -0.368921 0.549806 0.104899 -0.419991 0.196244 0.240623 -0.542540 -0.358852 -0.112776 -0.412844 -0.331877 -0.481205 -0.669635 -0.168479 0.647012 -0.399309 -0.243431 -0.031519 -0.235480 0.243992 0.176582 0.174685 0.196519 0.155001 0.156095 0.174096 0.183517 0.167954 0.177115 0.203867 0.174135 0.162823 0.179976 0.179193 0.192187 0.184760 0.188947 0.189384 -0.00000 -2.43792201e+00 -4.80047114e-01 -1.45000713e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1966 -1.2202 -3.6856 7.3123 -131.8044 -118.1645 -122.1908 -7.3257 -14.4612 -2.2469 -7.7512 5.8888 1.8624 -7.3257 -14.4612 -2.2469 -61.2418 49.5170 -16.4926 -27.7938 13.2583 -71.8761 -0.7258 -8.3090 -13.0687 -3.5594 -3910.4392 -2381.5718 -1358.8868 72.0212 -246.9045 -146.1131 42.1244 -38.2780 -0.3094 -933.0169 -809.6056 -644.1089 -54.2082 30.2140 11.5044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1015.2391698 5.37E-9 5.171E-6 -8.9659019,5.0998046,3.8660973,-4.2673662,9.8097298,0.2926006 C01 [X(C17H19N1O4)] 2.6237133 0.2523048 -1.1527794 0.000002001 0.000010030 -0.000000912 0.000015621 0.000007458 0.000001228 -0.000011787 -0.000005946 -0.000000871 0.000003262 -0.000000765 -0.000002362 0.000009793 -0.000010646 0.000014412 0.000000760 0.000002888 -0.000004934 -0.000009333 -0.000002675 -0.000008068 0.000002635 0.000000286 -0.000007088 -0.000000519 0.000000035 0.000005971 0.000001990 -0.000007891 -0.000000446 0.000004067 0.000024181 -0.000001367 -0.000005028 -0.000007141 -0.000010524 -0.000003374 -0.000001473 -0.000001607 0.000002593 0.000001799 0.000002335 0.000002249 0.000002047 0.000006056 0.000000502 0.000003739 -0.000005550 0.000000935 0.000000072 0.000004204 -0.000002018 -0.000013804 0.000005617 -0.000008950 0.000003473 0.000000452 0.000009785 -0.000003040 0.000004617 -0.000008110 0.000008481 -0.000009700 -0.000009757 -0.000007179 -0.000000643 -0.000001017 -0.000001196 0.000000189 -0.000000300 0.000001815 0.000000204 -0.000002469 0.000001814 -0.000001781 -0.000001051 -0.000000104 0.000001294 0.000000097 -0.000000012 0.000000696 -0.000001541 0.000000546 0.000001333 0.000000685 -0.000002389 -0.000000007 -0.000000817 -0.000000546 -0.000000180 0.000002477 0.000000033 -0.000002880 -0.000002768 -0.000000549 -0.000000256 -0.000000196 -0.000001301 0.000001011 -0.000000600 0.000001594 0.000003624 -0.000000488 0.000001403 0.000000678 0.000002582 -0.000001795 0.000001773 -0.000000761 0.000000643 0.000004619 0.000001555 -0.000000908 0.000001871 0.000001317 -0.000001904 0.000001020 0.000004319 -0.000001405 0.000000047 0.000001659 0.000000335 -0.000004076 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:-2.6055,.1411,-1.4129;1.5901,-1.6179,-.5688;-1.66,-1.4547,.9043;-3.948,.7635,.2789;-.4057,.323,.2509;-1.5717,1.2153,.4447;.8804,.9667,.1086;1.2042,1.5525,-1.1288;1.7628,1.0073,1.2019;-1.7982,1.6034,1.9033;-.577,-1.0074,.4853;-2.8382,.6588,-.2067;2.4237,2.223,-1.2438;2.9762,1.6874,1.0403;.293,1.4233,-2.3213;1.49,.2906,2.5005;3.3024,2.2982,-.1652;.5127,-1.9541,.2168;.6389,-3.2486,.6383;1.862,-3.7391,.0938;2.3942,-2.7153,-.6303;-3.7501,-.3873,-2.1271;-1.3487,2.1225,-.1225;-.9045,2.0946,2.2903;-2.6313,2.3041,1.9731;-2.0206,.7281,2.5143;2.689,2.6759,-2.1929;3.6672,1.7319,1.8752;-.022,.3869,-2.4617;-.6173,2.0193,-2.2097;.8022,1.7592,-3.2259;.4315,.2561,2.7536;1.8424,-.745,2.4405;2.0245,.7728,3.321;4.2456,2.8231,-.2697;-.0594,-3.7756,1.2684;2.29,-4.7208,.2215;3.2883,-2.6104,-1.2236;-4.2059,-1.1951,-1.5533;-3.3524,-.764,-3.0663;-4.4782,.4038,-2.3094; Gaussian 16 GINC-BELVIS20 APULGAR Optimization furalaxyl CONF5 water 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:-2.6055,.1411,-1.4129;1.5901,-1.6179,-.5688;-1.66,-1.4547,.9043;-3.948,.7635,.2789;-.4057,.323,.2509;-1.5717,1.2153,.4447;.8804,.9667,.1086;1.2042,1.5525,-1.1288;1.7628,1.0073,1.2019;-1.7982,1.6034,1.9033;-.577,-1.0074,.4853;-2.8382,.6588,-.2067;2.4237,2.223,-1.2438;2.9762,1.6874,1.0403;.293,1.4233,-2.3213;1.49,.2906,2.5005;3.3024,2.2982,-.1652;.5127,-1.9541,.2168;.6389,-3.2486,.6383;1.862,-3.7391,.0938;2.3942,-2.7153,-.6303;-3.7501,-.3873,-2.1271;-1.3487,2.1225,-.1225;-.9045,2.0946,2.2903;-2.6313,2.3041,1.9731;-2.0206,.7281,2.5143;2.689,2.6759,-2.1929;3.6672,1.7319,1.8752;-.022,.3869,-2.4617;-.6173,2.0193,-2.2097;.8022,1.7592,-3.2259;.4315,.2561,2.7536;1.8424,-.745,2.4405;2.0245,.7728,3.321;4.2456,2.8231,-.2697;-.0594,-3.7756,1.2684;2.29,-4.7208,.2215;3.2883,-2.6104,-1.2236;-4.2059,-1.1951,-1.5533;-3.3524,-.764,-3.0663;-4.4782,.4038,-2.3094; Optimization furalaxyl CONF5 water 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: "/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/water/CONF5/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 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 12 22 18 21 11 12 6 7 11 10 12 23 8 9 13 15 14 16 24 25 26 18 17 27 17 28 29 30 31 32 33 34 35 19 20 36 21 37 38 39 40 41 1.333 1.449 1.3752 1.3619 1.2444 1.216 1.481 1.4453 1.3617 1.5262 1.5291 1.0929 1.4069 1.4056 1.3964 1.5062 1.4004 1.5081 1.0908 1.0908 1.0904 1.4682 1.3933 1.0846 1.3902 1.0847 1.0923 1.0938 1.0911 1.089 1.0956 1.0915 1.0844 1.3672 1.4259 1.0781 1.3622 1.0785 1.0781 1.0906 1.0873 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A70 A71 12 18 6 6 7 5 5 5 10 10 12 5 5 8 7 7 13 7 7 14 6 6 6 24 24 25 3 3 5 1 1 4 8 8 17 9 9 17 8 8 8 29 29 30 9 9 9 32 32 33 13 13 14 2 2 11 18 18 20 19 19 21 2 2 20 1 1 1 39 39 40 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 21 7 11 11 10 12 23 12 23 23 8 9 9 13 15 15 14 16 16 24 25 26 25 26 26 5 18 18 4 6 6 17 27 27 17 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 11 19 19 20 36 36 21 37 37 20 38 38 39 40 41 40 41 41 116.7238 106.9418 116.4299 117.8483 124.3354 113.2743 112.1497 105.7558 112.1335 108.3751 104.4786 118.4799 119.6683 121.8473 118.2512 121.4239 120.2854 117.9196 122.8543 119.1371 109.3853 109.7438 111.2054 108.2864 109.2592 108.9068 121.2377 118.4081 120.3393 123.6536 112.4719 123.6751 120.8622 119.0892 120.0424 121.1163 118.8844 119.9992 110.9577 112.0814 110.3467 106.8656 108.6702 107.7666 113.0192 110.1175 110.4126 107.1821 108.3717 107.5364 119.9723 120.0017 120.0221 121.8927 109.5891 128.5066 106.6879 125.6758 127.6342 106.2353 127.4641 126.3006 110.5441 115.8508 133.6038 109.9332 105.2602 110.2031 110.5264 110.2585 110.5541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 12 12 12 21 21 18 18 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 5 12 12 12 23 23 23 5 5 10 10 23 23 5 5 9 9 5 5 8 8 7 7 15 15 7 7 7 13 13 13 7 7 16 16 7 7 7 14 14 14 3 3 5 5 8 8 27 27 9 9 28 28 2 2 11 11 18 18 36 36 19 19 37 37 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 12 12 22 22 22 18 18 21 21 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 6 39 40 41 11 19 20 38 10 12 23 10 12 23 8 9 8 9 3 18 3 18 24 25 26 24 25 26 24 25 26 1 4 1 4 1 4 13 15 13 15 14 16 14 16 17 27 17 27 29 30 31 29 30 31 17 28 17 28 32 33 34 32 33 34 2 19 2 19 14 35 14 35 13 35 13 35 20 36 20 36 21 37 21 37 2 38 2 38 -3.6607 -178.6895 -60.4083 -179.4571 61.322 -179.059 -0.203 -0.0798 179.5681 -85.6084 146.2274 32.941 81.5463 -46.6178 -159.9042 -77.7662 101.4701 116.0053 -64.7583 -3.0382 175.5349 163.0109 -18.416 58.0582 176.7234 -62.711 -173.7692 -55.104 65.4616 -58.9651 59.7001 -179.7342 -42.2049 142.7675 -170.9699 14.0025 71.8682 -103.1594 177.2939 -4.985 -1.925 175.7961 -177.4485 6.0153 1.7613 -174.7749 0.6364 179.7347 -177.1116 1.9868 -47.8432 71.5405 -168.3504 129.8321 -110.7843 9.3248 -0.3114 179.7569 176.3574 -3.5742 -33.7994 86.032 -155.3672 149.7046 -90.4639 28.1369 162.124 -16.4986 -16.4889 164.8885 0.7594 -179.9592 -178.3304 0.9511 -0.9272 179.7916 179.0037 -0.2775 0.3914 179.9013 179.1501 -1.34 -0.4281 179.6085 -179.9254 0.1113 0.3152 -179.2473 -179.7209 0.7166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00136 0.00328 0.00374 0.00397 0.00461 0.00909 0.01138 0.01277 0.01429 0.01565 0.01583 0.01674 0.01711 0.01848 0.01939 0.02115 0.02297 0.02377 0.02420 0.02499 0.02743 0.02817 0.03998 0.04368 0.04497 0.04537 0.05092 0.05205 0.05414 0.05420 0.05571 0.05665 0.05771 0.05973 0.06089 0.06858 0.08144 0.08260 0.08935 0.09918 0.10702 0.11051 0.12030 0.12049 0.12253 0.12273 0.12288 0.12464 0.14178 0.14420 0.14492 0.14843 0.15151 0.15298 0.15366 0.18146 0.18262 0.18359 0.18651 0.18947 0.19236 0.19317 0.19386 0.20247 0.20533 0.21862 0.22960 0.23409 0.23633 0.24403 0.25191 0.25709 0.26312 0.28957 0.29853 0.30264 0.30949 0.31201 0.32745 0.32956 0.33098 0.33328 0.33580 0.33695 0.33931 0.34001 0.34050 0.34286 0.34348 0.34540 0.34549 0.34754 0.35012 0.35317 0.35564 0.35701 0.35777 0.35979 0.36916 0.37217 0.37470 0.37596 0.39558 0.41930 0.44041 0.44501 0.44842 0.45617 0.45856 0.47165 0.50280 0.52905 0.54442 0.57592 0.70162 0.79956 Angle between quadratic step and forces= 75.14 degrees. 1 2 0.00020796 0.00000007 0.00000004 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 A70 A71 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 2.51905 2.73816 2.59871 2.57353 2.35152 2.29783 2.79867 2.73116 2.57329 2.88417 2.88950 2.06532 2.65859 2.65611 2.63882 2.84640 2.64633 2.84990 2.06126 2.06139 2.06056 2.77458 2.63290 2.04954 2.62709 2.04984 2.06410 2.06703 2.06185 2.05784 2.07032 2.06268 2.04924 2.58365 2.69452 2.03739 2.57426 2.03813 2.03725 2.06099 2.05470 2.06067 2.03721 1.86649 2.03208 2.05684 2.17006 1.97701 1.95738 1.84579 1.95710 1.89150 1.82350 2.06786 2.08861 2.12664 2.06387 2.11925 2.09938 2.05808 2.14421 2.07933 1.90913 1.91539 1.94090 1.88995 1.90693 1.90078 2.11600 2.06661 2.10032 2.15816 1.96300 2.15854 2.10944 2.07850 2.09514 2.11388 2.07492 2.09438 1.93658 1.95619 1.92591 1.86516 1.89665 1.88088 1.97256 1.92191 1.92706 1.87068 1.89144 1.87686 2.09391 2.09442 2.09478 2.12743 1.91269 2.24286 1.86206 2.19346 2.22764 1.85416 2.22467 2.20436 1.92936 2.02198 2.33183 1.91870 1.83714 1.92341 1.92905 1.92437 1.92953 -0.06389 -3.11872 -1.05432 -3.13212 1.07027 -3.12517 -0.00354 -0.00139 3.13405 -1.49415 2.55215 0.57493 1.42325 -0.81363 -2.79086 -1.35728 1.77099 2.02467 -1.13025 -0.05303 3.06366 2.84508 -0.32142 1.01331 3.08441 -1.09451 -3.03285 -0.96175 1.14252 -1.02913 1.04196 -3.13695 -0.73661 2.49176 -2.98399 0.24439 1.25434 -1.80047 3.09436 -0.08701 -0.03360 3.06822 -3.09706 0.10499 0.03074 -3.05040 0.01111 3.13696 -3.09118 0.03468 -0.83502 1.24862 -2.93827 2.26600 -1.93355 0.16275 -0.00544 3.13735 3.07802 -0.06238 -0.58991 1.50154 -2.71167 2.61284 -1.57889 0.49108 2.82960 -0.28795 -0.28779 2.87785 0.01325 -3.14088 -3.11245 0.01660 -0.01618 3.13795 3.12420 -0.00484 0.00683 3.13987 3.12676 -0.02339 -0.00747 3.13476 -3.14029 0.00194 0.00550 -3.12846 -3.13672 0.01251 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 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 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 0.00001 0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00004 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00008 0.00003 0.00002 -0.00001 0.00002 0.00004 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00003 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00000 0.00005 -0.00001 0.00003 -0.00003 -0.00000 -0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00037 -0.00040 0.00079 0.00079 0.00082 0.00005 0.00005 -0.00009 -0.00003 -0.00012 -0.00006 -0.00013 0.00004 0.00010 0.00003 -0.00000 0.00002 -0.00018 -0.00015 0.00008 0.00011 0.00026 0.00028 0.00003 0.00002 0.00003 -0.00000 -0.00002 -0.00001 0.00005 0.00003 0.00004 -0.00013 -0.00017 -0.00004 -0.00008 -0.00008 -0.00011 0.00002 0.00004 -0.00000 0.00001 -0.00002 0.00003 0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00006 -0.00001 0.00000 -0.00005 -0.00004 0.00039 0.00038 0.00038 0.00044 0.00043 0.00042 -0.00024 -0.00025 -0.00027 -0.00027 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00005 -0.00005 -0.00003 0.00000 0.00002 0.00009 0.00001 0.00007 -0.00001 -0.00002 0.00004 0.00004 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00008 0.00003 0.00002 -0.00001 0.00002 0.00004 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00003 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00000 0.00005 -0.00001 0.00003 -0.00003 -0.00000 -0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00037 -0.00040 0.00079 0.00079 0.00082 0.00005 0.00005 -0.00009 -0.00003 -0.00012 -0.00006 -0.00013 0.00004 0.00010 0.00003 -0.00000 0.00002 -0.00018 -0.00015 0.00008 0.00011 0.00026 0.00028 0.00003 0.00002 0.00003 -0.00000 -0.00002 -0.00001 0.00005 0.00003 0.00004 -0.00013 -0.00017 -0.00004 -0.00008 -0.00008 -0.00011 0.00002 0.00004 -0.00000 0.00001 -0.00002 0.00003 0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00006 -0.00001 0.00000 -0.00005 -0.00004 0.00039 0.00038 0.00038 0.00044 0.00043 0.00042 -0.00024 -0.00025 -0.00027 -0.00027 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00005 -0.00005 -0.00003 0.00000 0.00002 0.00009 0.00001 0.00007 -0.00001 2.51904 2.73819 2.59874 2.57351 2.35154 2.29783 2.79868 2.73114 2.57324 2.88418 2.88953 2.06531 2.65860 2.65612 2.63881 2.84638 2.64634 2.84989 2.06127 2.06140 2.06056 2.77461 2.63292 2.04954 2.62709 2.04984 2.06410 2.06703 2.06185 2.05785 2.07033 2.06269 2.04924 2.58364 2.69454 2.03739 2.57427 2.03813 2.03725 2.06099 2.05470 2.06067 2.03718 1.86648 2.03210 2.05684 2.17008 1.97693 1.95741 1.84581 1.95709 1.89152 1.82353 2.06788 2.08859 2.12663 2.06387 2.11924 2.09939 2.05809 2.14422 2.07932 1.90913 1.91539 1.94091 1.88994 1.90693 1.90078 2.11602 2.06661 2.10030 2.15816 1.96304 2.15851 2.10945 2.07850 2.09513 2.11387 2.07492 2.09439 1.93657 1.95619 1.92592 1.86515 1.89664 1.88089 1.97257 1.92190 1.92708 1.87068 1.89144 1.87686 2.09392 2.09441 2.09479 2.12738 1.91269 2.24291 1.86205 2.19349 2.22761 1.85415 2.22464 2.20440 1.92937 2.02199 2.33180 1.91869 1.83710 1.92339 1.92907 1.92441 1.92954 -0.06426 -3.11912 -1.05353 -3.13132 1.07109 -3.12512 -0.00349 -0.00148 3.13403 -1.49427 2.55209 0.57480 1.42329 -0.81354 -2.79083 -1.35728 1.77101 2.02450 -1.13040 -0.05294 3.06377 2.84533 -0.32114 1.01334 3.08442 -1.09448 -3.03285 -0.96177 1.14251 -1.02909 1.04199 -3.13691 -0.73675 2.49159 -2.98403 0.24431 1.25426 -1.80058 3.09439 -0.08697 -0.03360 3.06823 -3.09708 0.10501 0.03075 -3.05034 0.01110 3.13696 -3.09120 0.03467 -0.83510 1.24852 -2.93834 2.26593 -1.93363 0.16269 -0.00545 3.13735 3.07797 -0.06242 -0.58952 1.50193 -2.71129 2.61327 -1.57847 0.49150 2.82935 -0.28820 -0.28806 2.87757 0.01326 -3.14087 -3.11245 0.01660 -0.01618 3.13795 3.12419 -0.00486 0.00683 3.13982 3.12676 -0.02344 -0.00753 3.13473 -3.14029 0.00196 0.00559 -3.12845 -3.13665 0.01250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001032 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.189739e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 12 22 18 21 11 12 6 7 11 10 12 23 8 9 13 15 14 16 24 25 26 18 17 27 17 28 29 30 31 32 33 34 35 19 20 36 21 37 38 39 40 41 1.333 1.449 1.3752 1.3619 1.2444 1.216 1.481 1.4453 1.3617 1.5262 1.5291 1.0929 1.4069 1.4056 1.3964 1.5062 1.4004 1.5081 1.0908 1.0908 1.0904 1.4682 1.3933 1.0846 1.3902 1.0847 1.0923 1.0938 1.0911 1.089 1.0956 1.0915 1.0844 1.3672 1.4259 1.0781 1.3622 1.0785 1.0781 1.0906 1.0873 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 12 18 6 6 7 5 5 5 10 10 12 5 5 8 7 7 13 7 7 14 6 6 6 24 24 25 3 3 5 1 1 4 8 8 17 9 9 17 8 8 8 29 29 30 9 9 9 32 32 33 13 13 14 2 2 11 18 18 20 19 19 21 2 2 20 1 1 1 39 39 40 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 21 7 11 11 10 12 23 12 23 23 8 9 9 13 15 15 14 16 16 24 25 26 25 26 26 5 18 18 4 6 6 17 27 27 17 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 11 19 19 20 36 36 21 37 37 20 38 38 39 40 41 40 41 41 116.7238 106.9418 116.4299 117.8483 124.3354 113.2743 112.1497 105.7558 112.1335 108.3751 104.4786 118.4799 119.6683 121.8473 118.2512 121.4239 120.2854 117.9196 122.8543 119.1371 109.3853 109.7438 111.2054 108.2864 109.2592 108.9068 121.2377 118.4081 120.3393 123.6536 112.4719 123.6751 120.8622 119.0892 120.0424 121.1163 118.8844 119.9992 110.9577 112.0814 110.3467 106.8656 108.6702 107.7666 113.0192 110.1175 110.4126 107.1821 108.3717 107.5364 119.9723 120.0017 120.0221 121.8927 109.5891 128.5066 106.6879 125.6758 127.6342 106.2353 127.4641 126.3006 110.5441 115.8508 133.6038 109.9332 105.2602 110.2031 110.5264 110.2585 110.5541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 12 12 12 21 21 18 18 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 5 12 12 12 23 23 23 5 5 10 10 23 23 5 5 9 9 5 5 8 8 7 7 15 15 7 7 7 13 13 13 7 7 16 16 7 7 7 14 14 14 3 3 5 5 8 8 27 27 9 9 28 28 2 2 11 11 18 18 36 36 19 19 37 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 12 12 22 22 22 18 18 21 21 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 6 39 40 41 11 19 20 38 10 12 23 10 12 23 8 9 8 9 3 18 3 18 24 25 26 24 25 26 24 25 26 1 4 1 4 1 4 13 15 13 15 14 16 14 16 17 27 17 27 29 30 31 29 30 31 17 28 17 28 32 33 34 32 33 34 2 19 2 19 14 35 14 35 13 35 13 35 20 36 20 36 21 37 21 37 2 38 2 -3.6607 -178.6895 -60.4083 -179.4571 61.322 -179.059 -0.203 -0.0798 179.5681 -85.6084 146.2274 32.941 81.5463 -46.6178 -159.9042 -77.7662 101.4701 116.0053 -64.7583 -3.0382 175.5349 163.0109 -18.416 58.0582 176.7234 -62.711 -173.7692 -55.104 65.4616 -58.9651 59.7001 -179.7342 -42.2049 142.7675 -170.9699 14.0025 71.8682 -103.1594 177.2939 -4.985 -1.925 175.7961 -177.4485 6.0153 1.7613 -174.7749 0.6364 179.7347 -177.1116 1.9868 -47.8432 71.5405 -168.3504 129.8321 -110.7843 9.3248 -0.3114 179.7569 176.3574 -3.5742 -33.7994 86.032 -155.3672 149.7046 -90.4639 28.1369 162.124 -16.4986 -16.4889 164.8885 0.7594 -179.9592 -178.3304 0.9511 -0.9272 179.7916 179.0037 -0.2775 0.3914 179.9013 179.1501 -1.34 -0.4281 179.6085 -179.9254 0.1113 0.3152 -179.2473 -179.7209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1920.9520171267 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 -0.0499385358 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.627069 0.000000 2.968167 3.572110 0.000000 2.247671 6.087781 3.247581 0.000000 2.764026 2.902147 2.271617 3.569674 0.000000 2.381836 4.364831 2.710730 2.424547 1.480993 0.000000 3.892000 2.764607 3.598604 4.835679 1.445266 2.487479 0.000000 4.072599 3.242556 4.623903 5.399030 2.450961 3.208644 1.406864 0.000000 5.164202 3.171296 4.226758 5.790047 2.464824 3.425713 1.405552 2.457975 0.000000 3.713063 5.288581 3.220084 2.822330 2.511775 1.526236 3.286523 4.267439 3.678056 0.000000 3.006196 2.486032 1.244369 3.813500 1.361726 2.435523 2.482579 3.511622 3.169738 3.212219 0.000000 1.333025 4.992457 2.662619 1.215959 2.497784 1.529055 3.744596 4.241431 4.824379 2.534940 2.892816 0.000000 5.445639 3.987892 5.900532 6.711720 3.721530 4.453043 2.406036 1.396405 2.810012 5.302136 4.736009 5.586531 0.000000 6.289994 3.928807 5.602293 7.026966 3.731289 4.610991 2.404137 2.804162 1.400376 4.852552 4.493925 6.034919 2.410220 0.000000 3.297004 3.741966 4.743545 5.018237 2.883526 3.342322 2.541198 1.506249 3.840040 4.717288 3.813432 3.854883 2.517973 4.309196 0.000000 5.666554 3.615667 3.939096 5.893335 2.942080 3.802051 2.559272 3.853063 1.508105 3.590634 3.165161 5.118401 4.315735 2.508390 5.095582 0.000000 6.411911 4.293129 6.312971 7.424363 4.221978 5.030079 2.777413 2.426359 2.430190 5.547793 5.138120 6.355799 1.393273 1.390196 3.804015 3.797509 0.000000 4.095006 1.375176 2.332942 5.223749 2.455578 3.800274 2.945886 3.819081 3.362018 4.565124 1.468245 4.270284 4.820142 4.472984 4.230466 3.347982 5.100074 0.000000 5.120930 2.240782 2.928100 6.104623 3.741332 4.985072 4.255331 5.147132 4.437724 5.575070 2.554338 5.298334 6.055276 5.476172 5.541218 4.088740 6.205393 1.367211 0.000000 6.106136 2.238843 4.275517 7.352873 4.654893 6.038224 4.807161 5.470718 4.875078 6.724137 3.682960 6.443922 6.136098 5.619992 5.911366 4.708418 6.212179 2.240986 1.425880 0.000000 5.811078 1.361854 4.514516 7.290624 4.224640 5.686329 4.049108 4.458594 4.196891 6.530477 3.604125 6.240382 4.976403 4.744856 4.939850 4.433416 5.116331 2.199368 2.230461 1.362242 0.000000 1.448970 5.697449 3.833708 2.674378 4.164588 3.731994 5.317247 5.413346 6.589314 4.900656 4.156691 2.369312 6.760875 7.718799 4.434269 7.023739 7.797362 5.110829 5.924395 6.903856 6.738913 0.000000 2.677757 4.777714 3.734662 2.960500 2.065631 1.092918 2.521495 2.802627 3.560745 2.139049 3.280476 2.090002 3.936742 4.499562 2.831725 4.277172 4.654592 4.494303 5.777383 6.686851 6.137734 4.010506 0.000000 4.519122 5.308493 3.884464 3.883327 2.747088 2.150426 3.036022 4.053471 3.079129 1.090774 3.603813 3.469223 4.856200 4.097339 4.811535 3.005375 4.875317 4.764400 5.801762 6.819834 6.522774 5.811191 2.453471 0.000000 4.017953 6.297955 4.026725 2.641465 3.441534 2.155036 4.194869 4.989789 4.645915 1.090842 4.171331 2.738871 5.992309 5.717945 5.269649 4.617126 6.307243 5.576904 6.580925 7.761607 7.564959 5.030568 2.463675 1.768164 0.000000 4.013664 5.295967 2.736200 2.951787 2.809868 2.173085 3.776309 4.934779 4.014337 1.090401 3.035284 2.842062 6.009197 5.297353 5.405500 3.537869 6.162811 4.346330 5.138733 6.394535 6.421610 5.077168 3.057603 1.778589 1.774753 0.000000 5.921529 4.720404 6.750418 7.335987 4.591903 5.219552 3.389580 2.144494 3.894451 6.169618 5.604160 6.209907 1.084571 3.393091 2.706688 5.399540 2.151870 5.655105 6.878844 6.860427 5.620864 7.130866 4.571138 5.774910 6.767501 6.937773 0.000000 7.258693 4.637765 6.282997 7.840767 4.605716 5.455232 3.387159 3.888853 2.145973 5.467020 5.239169 6.914202 3.393529 1.084726 5.393609 2.684829 2.148773 5.127165 5.958650 6.030267 5.260812 8.690571 5.413193 4.604803 6.325216 5.811013 4.289286 0.000000 2.799040 3.193939 4.171856 4.802752 2.740314 3.396341 2.785149 2.153781 4.122193 4.867044 3.307145 3.617967 3.291824 4.790047 1.092272 5.188335 4.469780 3.597322 4.823253 5.206139 4.337713 3.822308 3.200668 5.126028 5.491054 5.373260 3.558286 5.850514 0.000000 2.848725 4.560126 4.780477 4.343251 2.996098 2.933105 2.953892 2.168861 4.281108 4.299332 4.052908 3.285590 3.197172 4.856512 1.093824 5.441962 4.429648 4.790941 6.118848 6.679266 5.829281 3.951334 2.214008 4.509720 4.651122 5.094411 3.370875 5.926739 1.755783 0.000000 4.185333 4.368757 5.783598 5.986598 3.950915 4.405059 3.428295 2.145249 4.592796 5.752844 4.830090 4.855755 2.602553 4.788747 1.091082 5.951607 3.988716 5.071983 6.327488 6.509619 5.412310 5.151494 3.793309 5.783885 6.254226 6.479348 2.338290 5.850743 1.773846 1.765008 0.000000 5.157147 3.986647 3.274327 5.055852 2.639956 3.203745 2.775378 4.165504 2.178212 2.740381 2.785461 4.429065 4.880279 3.385257 5.209232 1.088964 4.575159 3.365600 4.098859 5.008336 4.912570 6.459184 3.863229 2.319354 3.766180 2.508568 5.951474 3.663257 5.236664 5.370605 6.176720 0.000000 5.951211 3.143492 3.889712 6.362118 3.314985 4.413842 3.048484 4.292572 2.147372 4.365477 3.121647 5.557519 4.766700 3.027059 5.456768 1.095567 4.264139 2.859115 3.311157 3.804210 3.690078 7.229550 4.997444 3.953620 5.434096 4.135008 5.821357 3.128063 5.365511 5.942707 6.281844 1.758118 0.000000 6.651694 4.586389 4.937361 6.702616 3.941338 4.626172 3.415558 4.591506 2.148037 4.160862 4.240032 6.008606 4.806235 2.635156 5.937692 1.091521 4.014173 4.399716 5.028726 5.549674 5.283649 8.023293 5.005755 3.374663 5.083119 4.125024 5.870820 2.389269 6.146282 6.254697 6.732701 1.768198 1.764178 0.000000 7.445538 5.182983 7.386023 8.466255 5.306244 6.077498 3.861813 3.406221 3.409828 6.537370 6.204840 7.407252 2.151306 2.148755 4.668052 4.656241 1.084412 6.082158 7.120232 6.991131 5.850777 8.814012 5.639847 5.797182 7.251961 7.169770 2.478537 2.475119 5.380701 5.296861 4.661317 5.502497 5.084529 4.693648 0.000000 5.386365 3.279017 2.842735 6.058423 4.237195 5.279686 4.971733 5.977650 5.118703 5.688599 2.923001 5.437099 6.961355 6.253911 6.327581 4.522470 7.088604 2.179671 1.078138 2.252314 3.278661 6.052423 6.195546 6.018101 6.638863 5.067750 7.820261 6.677439 5.589414 6.781576 7.181604 4.324559 3.764933 5.407747 8.027535 0.000000 7.090524 3.277570 5.170690 8.306278 5.719071 7.085224 5.860718 6.508235 5.835296 7.716047 4.698770 7.444608 7.098040 6.496659 6.942867 5.563088 7.102221 3.288378 2.251047 1.078532 2.181411 7.796062 7.758185 7.806030 8.754255 7.316360 7.791058 6.802129 6.215603 7.732577 7.489276 5.885224 4.575055 6.313265 7.808731 2.740245 0.000000 6.507104 2.072969 5.508931 8.124290 4.942050 6.406096 4.513083 4.656347 4.614904 7.307868 4.519926 7.018161 4.910133 4.867529 5.142591 5.051485 5.021386 3.195151 3.300444 2.245796 1.078065 7.436199 6.716639 7.215418 8.331367 7.300775 5.407719 5.347999 4.634025 6.136743 5.411381 5.674156 4.358363 5.804816 5.598964 4.332945 2.745710 0.000000 2.089618 5.894213 3.548072 2.694372 4.472184 4.091557 5.771081 6.082609 6.933010 5.057288 4.166549 2.668474 7.465256 8.161969 5.261706 7.147291 8.396679 5.096526 5.700216 6.782664 6.835520 1.090628 4.606200 6.041017 5.211430 5.001930 7.933002 9.072345 4.564259 4.862204 6.050259 6.493135 7.261820 8.151609 9.445624 5.640463 7.601141 7.633723 0.000000 2.027578 5.603182 4.371172 3.725397 4.568161 4.406352 5.567079 5.466527 6.893532 5.719882 4.514043 3.235129 6.753328 7.932548 4.316102 7.453243 7.879133 5.209097 5.985699 6.784396 6.539548 1.087301 4.583994 6.546505 5.943813 5.928187 7.006759 8.940016 3.575176 3.995222 4.863408 7.016444 7.570409 8.489450 8.855374 6.221239 7.635658 7.134670 1.789775 0.000000 2.092832 6.628853 4.660946 2.666483 4.811087 4.085541 5.905791 5.916334 7.186362 5.135030 5.002179 2.678827 7.216728 8.272647 4.878954 7.666028 8.290032 6.070491 6.943646 7.945908 7.731645 1.090459 4.186969 6.065269 5.036112 5.423419 7.519615 9.253281 4.458826 4.186474 5.528044 7.054186 7.989435 8.609468 9.279949 7.056509 8.858652 8.401301 1.789459 1.789937 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:2.7718,-.0161,-1.0751;-1.5954,1.4956,-.8474;1.4477,1.6181,1.0192;3.9264,-.4687,.7995;.3956,-.2677,.3141;1.5799,-1.0702,.6972;-.8211,-1.0019,.0505;-.9507,-1.6644,-1.1838;-1.8298,-1.0509,1.0281;1.6444,-1.3746,2.1914;.455,1.0806,.4956;2.8821,-.4609,.1766;-2.1032,-2.4196,-1.4108;-2.9698,-1.8173,.7561;.0935,-1.5296,-2.2609;-1.7663,-.2585,2.3097;-3.1043,-2.5035,-.4454;-.6476,1.9389,.0449;-.9041,3.2401,.3772;-2.0765,3.6221,-.3387;-2.4505,2.5327,-1.0662;3.963,.5542,-1.6713;1.4853,-2.0154,.1569;.7406,-1.9061,2.492;2.5031,-2.0141,2.4005;1.7349,-.4591,2.7769;-2.2192,-2.9325,-2.3593;-3.7562,-1.8694,1.5014;.3603,-.4821,-2.4175;1.017,-2.0577,-2.0067;-.2766,-1.9402,-3.2016;-.752,-.1417,2.6883;-2.1704,.7474,2.1511;-2.3694,-.737,3.0834;-3.9933,-3.0945,-.6361;-.3237,3.8411,1.0586;-2.5758,4.5779,-.3176;-3.2548,2.341,-1.7578;4.2932,1.4162,-1.0906;3.6644,.8598,-2.6711;4.7548,-.194,-1.7201; 0.3735228 0.2674408 0.2154745 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= 1.15D-06 NBF= 598 NBsUse= 595 1.00D-06 EigRej= 7.19D-07 NBFU= 595 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= 620 620 620 620 620 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.23916976809 -1015.23916977 1 1.010989529815e+03 -6.211055423939e+03 2.263908277627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774087974 LenY= 3773702954 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= 78.3553, EpsInf= 1.7778) 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. 12667 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 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= 4.12D-14 1.00D-09 XBig12= 2.39D+02 6.31D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.12D-14 1.00D-09 XBig12= 3.98D+01 1.11D+00. 123 vectors produced by pass 2 Test12= 4.12D-14 1.00D-09 XBig12= 3.15D-01 6.76D-02. 123 vectors produced by pass 3 Test12= 4.12D-14 1.00D-09 XBig12= 1.39D-03 3.86D-03. 123 vectors produced by pass 4 Test12= 4.12D-14 1.00D-09 XBig12= 3.12D-06 1.33D-04. 106 vectors produced by pass 5 Test12= 4.12D-14 1.00D-09 XBig12= 4.95D-09 3.83D-06. 36 vectors produced by pass 6 Test12= 4.12D-14 1.00D-09 XBig12= 8.46D-12 1.83D-07. 3 vectors produced by pass 7 Test12= 4.12D-14 1.00D-09 XBig12= 1.29D-14 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 760 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.466 10.395 313.899 16.496 21.456 304.308 352.783 13.698 320.256 22.685 29.906 315.161 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99333.700S 2022-07-12T01:49:53.000 -19.20509 -19.17821 -19.12594 -19.10869 -14.36437 -10.31772 -10.29869 -10.24031 -10.23629 -10.23359 -10.21942 -10.21671 -10.19048 -10.18890 -10.18838 -10.18105 -10.17502 -10.17118 -10.17113 -10.16112 -10.16087 -10.16003 -1.12903 -1.12236 -1.05837 -1.03379 -0.96128 -0.86219 -0.81773 -0.80177 -0.78837 -0.77091 -0.75432 -0.73373 -0.70101 -0.68195 -0.66396 -0.63471 -0.61580 -0.61097 -0.58364 -0.57658 -0.56074 -0.55164 -0.52519 -0.50960 -0.50144 -0.48973 -0.48656 -0.47447 -0.47277 -0.46840 -0.44569 -0.43722 -0.43081 -0.42400 -0.42344 -0.42198 -0.41305 -0.41086 -0.40751 -0.40455 -0.40204 -0.39301 -0.38531 -0.38001 -0.37596 -0.37136 -0.36064 -0.35056 -0.34882 -0.34650 -0.32003 -0.30418 -0.30028 -0.29337 -0.27444 -0.25397 -0.24731 -0.24252 -0.05698 -0.01996 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1.40536 1.41530 1.41593 1.44780 1.44888 1.46473 1.46905 1.49157 1.49767 1.50369 1.51586 1.51816 1.52479 1.53081 1.53769 1.54344 1.54834 1.55215 1.55758 1.56670 1.57077 1.58099 1.58191 1.59370 1.59472 1.60140 1.60788 1.61488 1.62986 1.63199 1.64719 1.64872 1.65841 1.66380 1.67123 1.68034 1.68981 1.69618 1.69928 1.71134 1.71656 1.73051 1.73972 1.74414 1.74735 1.75631 1.76856 1.77695 1.78861 1.80113 1.80465 1.80927 1.82664 1.82979 1.83646 1.84624 1.85146 1.86303 1.86403 1.86880 1.88541 1.89086 1.90362 1.91260 1.92270 1.92790 1.93447 1.94023 1.94951 1.95248 1.96103 1.97148 1.98185 1.98702 2.00784 2.01838 2.01949 2.03049 2.04419 2.06245 2.07578 2.08192 2.10453 2.10591 2.12167 2.13593 2.15170 2.16358 2.16586 2.20023 2.20201 2.21002 2.22169 2.23589 2.24133 2.25294 2.26621 2.28067 2.29771 2.31553 2.33994 2.36301 2.37482 2.38603 2.39963 2.41925 2.43984 2.45141 2.45744 2.48091 2.49203 2.49673 2.50395 2.51326 2.52315 2.53093 2.54121 2.55289 2.56491 2.58040 2.58623 2.59746 2.59934 2.61248 2.62001 2.62478 2.63098 2.64855 2.65962 2.68177 2.69045 2.70731 2.71213 2.72277 2.72853 2.73993 2.74955 2.75164 2.76268 2.76767 2.77137 2.77514 2.78150 2.78717 2.79794 2.80454 2.81074 2.81448 2.82201 2.82794 2.83965 2.84963 2.86131 2.87703 2.88244 2.89854 2.90910 2.92573 2.94232 2.94830 2.96698 2.97236 2.98365 3.00161 3.01007 3.02475 3.03029 3.03929 3.04941 3.05794 3.10480 3.11478 3.12205 3.14612 3.15881 3.17599 3.18906 3.20115 3.20298 3.21708 3.22636 3.25289 3.26345 3.28728 3.29927 3.34117 3.35461 3.37163 3.39332 3.42720 3.43568 3.44780 3.51304 3.52329 3.55791 3.58894 3.59024 3.60321 3.64572 3.66222 3.70083 3.72602 3.79253 3.79635 3.81606 3.82703 3.83000 3.85377 3.86004 3.86918 3.87969 3.95626 4.01568 4.03368 4.04286 4.06334 4.07751 4.09602 4.11172 4.12763 4.14737 4.20076 4.27722 4.31997 4.34738 4.36986 4.45537 4.85780 4.90041 5.03956 5.06576 5.07661 5.09140 5.16673 5.22188 5.30222 5.41633 5.55249 5.62780 5.79905 5.84888 5.87697 23.64665 23.71527 23.82509 23.85252 23.88382 23.92808 23.93303 23.93915 23.95783 24.00412 24.02452 24.02703 24.08936 24.10485 24.13508 24.18929 24.20757 35.62859 49.91490 49.93533 50.02310 50.06392 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 -0.122942 0.084154 -0.383767 -0.368921 0.549806 0.104899 -0.419991 0.196244 0.240623 -0.542540 -0.358852 -0.112776 -0.412843 -0.331877 -0.481205 -0.669635 -0.168479 0.647012 -0.399309 -0.243431 -0.031519 -0.235480 0.243992 0.176582 0.174685 0.196519 0.155001 0.156095 0.174096 0.183517 0.167954 0.177115 0.203867 0.174135 0.162823 0.179976 0.179193 0.192187 0.184760 0.188947 0.189384 -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 -0.122942 0.084154 -0.383767 -0.368921 0.549806 0.348891 -0.419991 0.196244 0.240623 0.005247 -0.358852 -0.112776 -0.257842 -0.175782 0.044362 -0.114518 -0.005656 0.647012 -0.219333 -0.064238 0.160668 0.327612 -0.00000 -2.43792193e+00 -4.80047629e-01 -1.45000746e+00 3.44466155e+02 1.03951587e+01 3.13899280e+02 1.64957549e+01 2.14561671e+01 3.04307549e+02 -11.6874 -9.1680 -5.5692 -0.0009 -0.0005 0.0007 32.8980 45.1140 55.3288 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 32.6193 45.0164 55.2912 59.6017 65.9111 77.1925 100.1179 116.5899 136.0011 147.8038 150.3055 164.7051 170.6134 190.1501 198.9804 221.1568 229.5228 255.0169 264.1000 311.6189 326.7016 332.3376 369.8194 381.4974 412.2132 477.3029 491.3165 503.3251 519.6142 530.9098 545.3160 572.9656 598.9438 602.4578 634.6835 651.3241 747.4859 762.9043 765.8880 771.8729 774.0443 785.1098 854.2176 860.9143 878.3187 899.5580 911.1593 911.2112 931.2317 942.4743 962.1223 996.5916 999.5653 1012.9425 1021.1015 1049.4815 1054.4313 1060.0850 1061.4042 1082.5525 1109.6657 1121.9183 1128.0811 1150.1275 1166.1129 1187.8024 1199.8367 1208.4175 1227.5521 1237.5445 1247.9422 1278.8025 1279.8369 1313.4142 1336.9790 1344.2789 1403.1079 1404.7194 1407.4702 1412.6523 1424.6427 1448.0989 1466.6584 1469.3871 1470.5149 1471.9751 1474.8462 1481.6896 1485.5448 1489.6054 1495.7367 1499.3516 1500.8689 1577.3955 1605.7857 1622.6386 1627.0485 1703.6544 3028.3291 3032.9857 3053.5965 3056.0613 3067.5468 3087.2817 3091.4647 3114.1108 3126.0603 3133.7632 3137.8443 3139.8403 3163.4020 3168.1539 3171.3262 3186.5579 3247.2764 3260.2495 3275.2793 4.6899 4.3841 5.0137 3.5428 4.5188 5.1819 3.6346 2.2767 1.0912 3.3873 1.5679 1.4214 3.8197 2.6603 3.8140 4.7724 2.7970 2.3000 3.5537 1.5733 3.7703 2.9303 3.7798 5.5126 4.6210 3.2583 4.7562 7.2822 4.8129 3.1778 4.1208 5.5737 3.7977 3.4011 5.5853 3.7607 5.5681 5.7759 1.2624 4.4443 5.0953 1.2309 3.0974 1.4927 3.7291 6.0346 1.3559 1.3519 2.9096 3.2009 5.8388 1.4038 2.9707 1.6213 1.3110 1.6485 1.9303 1.5284 1.7627 3.7599 2.1600 1.9642 2.0706 1.8532 1.2790 1.1950 2.8826 2.2380 2.5550 1.6500 5.3958 1.8117 2.5658 6.3181 2.6215 1.5864 2.5769 1.2470 1.3197 1.2334 2.3291 1.6503 1.1887 1.1106 1.0627 1.0470 1.0462 1.0826 1.1880 1.1603 3.4357 1.8531 1.5860 9.3486 6.1111 6.7013 5.8067 11.1778 1.0484 1.0382 1.0345 1.0296 1.0832 1.0982 1.0909 1.1030 1.1029 1.1041 1.1089 1.0982 1.0869 1.1071 1.0914 1.0971 1.0925 1.0992 1.1074 0.0029 0.0052 0.0090 0.0074 0.0116 0.0182 0.0215 0.0182 0.0119 0.0436 0.0209 0.0227 0.0655 0.0567 0.0890 0.1375 0.0868 0.0881 0.1460 0.0900 0.2371 0.1907 0.3046 0.4727 0.4626 0.4374 0.6764 1.0869 0.7656 0.5277 0.7220 1.0781 0.8027 0.7273 1.3256 0.9400 1.8330 1.9807 0.4363 1.5601 1.7987 0.4470 1.3316 0.6519 1.6949 2.8771 0.6632 0.6614 1.4866 1.6752 3.1845 0.8215 1.7488 0.9801 0.8053 1.0697 1.2645 1.0119 1.1700 2.5961 1.5670 1.4567 1.5525 1.4443 1.0247 0.9934 2.4450 1.9255 2.2684 1.4889 4.9511 1.7456 2.4762 6.4216 2.7609 1.6891 2.9890 1.4498 1.5403 1.4502 2.7852 2.0390 1.5066 1.4128 1.3539 1.3366 1.3408 1.4003 1.5447 1.5169 4.5287 2.4544 2.1049 13.7050 9.2842 10.3957 9.0570 19.1148 5.6650 5.6269 5.6831 5.6654 6.0056 6.1672 6.1427 6.3022 6.3503 6.3882 6.4328 6.3792 6.4084 6.5469 6.4672 6.5636 6.7878 6.8839 6.9995 1.5130 1.8592 0.9829 2.3944 0.1132 2.7738 11.2730 2.3423 0.5279 2.4720 3.2515 2.4418 1.5222 2.3921 2.5453 0.0864 0.1165 1.9507 6.5797 10.1076 24.9392 4.9020 23.8908 5.8478 3.0092 3.4176 62.4079 2.4037 4.6036 0.0904 13.0260 2.2633 6.9991 15.3347 17.4041 18.5661 6.8279 32.6168 136.4507 6.6455 22.2456 81.0316 63.3277 7.2015 62.2343 17.8854 1.4238 0.5941 8.8138 28.5797 24.5004 1.6999 5.1855 6.7643 96.7495 17.2866 26.5450 2.1064 25.5957 39.5403 22.1462 144.2273 43.7820 9.2061 1.0433 3.1453 63.6088 46.2855 304.3244 53.3018 97.2665 5.9173 26.7575 12.2954 427.7036 50.1572 23.0437 25.9424 43.6993 15.8875 313.1824 13.1352 12.1696 14.5410 12.0740 17.7294 22.2987 35.7604 16.8619 50.1155 184.6011 139.0829 34.9287 861.1648 143.6530 16.7804 52.2957 737.4911 26.9600 30.2866 20.6358 30.5693 7.2448 23.3839 29.3293 29.5831 30.6828 25.4307 23.2678 9.1914 0.0539 14.6901 25.2208 26.1245 1.3204 2.6504 1.5497 -0.05 0.11 0.02 0.13 -0.01 -0.13 -0.04 -0.04 0.13 0.00 -0.00 -0.04 -0.00 -0.03 0.03 0.01 -0.04 -0.03 -0.01 -0.01 0.04 -0.05 0.01 0.03 0.01 -0.02 0.06 0.04 -0.13 -0.05 -0.01 -0.03 0.06 -0.01 0.02 -0.02 -0.07 0.03 0.04 -0.01 0.01 0.07 -0.07 0.02 0.01 0.06 -0.06 0.08 -0.05 0.03 0.06 0.02 -0.03 -0.00 -0.02 -0.04 -0.01 0.07 -0.03 -0.15 0.16 -0.01 -0.21 -0.09 0.22 0.05 0.02 -0.01 -0.09 0.05 -0.15 -0.07 0.05 -0.14 -0.11 0.05 -0.16 0.00 -0.10 0.05 0.03 0.00 0.00 0.08 -0.07 0.03 0.02 -0.07 0.02 -0.02 -0.10 0.04 0.01 0.07 -0.14 0.08 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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:-2.6055,.1411,-1.4129;1.5901,-1.6179,-.5688;-1.66,-1.4547,.9043;-3.948,.7635,.2789;-.4057,.323,.2509;-1.5717,1.2153,.4447;.8804,.9667,.1086;1.2042,1.5525,-1.1288;1.7628,1.0073,1.2019;-1.7982,1.6034,1.9033;-.577,-1.0074,.4853;-2.8382,.6588,-.2067;2.4237,2.223,-1.2438;2.9762,1.6874,1.0403;.293,1.4233,-2.3213;1.49,.2906,2.5005;3.3024,2.2982,-.1652;.5127,-1.9541,.2168;.6389,-3.2486,.6383;1.862,-3.7391,.0938;2.3942,-2.7153,-.6303;-3.7501,-.3873,-2.1271;-1.3487,2.1225,-.1225;-.9045,2.0946,2.2903;-2.6313,2.3041,1.9731;-2.0206,.7281,2.5143;2.689,2.6759,-2.1929;3.6672,1.7319,1.8752;-.022,.3869,-2.4617;-.6173,2.0193,-2.2097;.8022,1.7592,-3.2259;.4315,.2561,2.7536;1.8424,-.745,2.4405;2.0245,.7728,3.321;4.2456,2.8231,-.2697;-.0594,-3.7756,1.2684;2.29,-4.7208,.2215;3.2883,-2.6104,-1.2236;-4.2059,-1.1951,-1.5533;-3.3524,-.764,-3.0663;-4.4782,.4038,-2.3094; Gaussian 16 12-Jul-2022 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=Water) 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 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction furalaxyl CONF5 water 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 1920.9520171267 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 -0.0499385358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.627069 0.000000 2.968167 3.572110 0.000000 2.247671 6.087781 3.247581 0.000000 2.764026 2.902147 2.271617 3.569674 0.000000 2.381836 4.364831 2.710730 2.424547 1.480993 0.000000 3.892000 2.764607 3.598604 4.835679 1.445266 2.487479 0.000000 4.072599 3.242556 4.623903 5.399030 2.450961 3.208644 1.406864 0.000000 5.164202 3.171296 4.226758 5.790047 2.464824 3.425713 1.405552 2.457975 0.000000 3.713063 5.288581 3.220084 2.822330 2.511775 1.526236 3.286523 4.267439 3.678056 0.000000 3.006196 2.486032 1.244369 3.813500 1.361726 2.435523 2.482579 3.511622 3.169738 3.212219 0.000000 1.333025 4.992457 2.662619 1.215959 2.497784 1.529055 3.744596 4.241431 4.824379 2.534940 2.892816 0.000000 5.445639 3.987892 5.900532 6.711720 3.721530 4.453043 2.406036 1.396405 2.810012 5.302136 4.736009 5.586531 0.000000 6.289994 3.928807 5.602293 7.026966 3.731289 4.610991 2.404137 2.804162 1.400376 4.852552 4.493925 6.034919 2.410220 0.000000 3.297004 3.741966 4.743545 5.018237 2.883526 3.342322 2.541198 1.506249 3.840040 4.717288 3.813432 3.854883 2.517973 4.309196 0.000000 5.666554 3.615667 3.939096 5.893335 2.942080 3.802051 2.559272 3.853063 1.508105 3.590634 3.165161 5.118401 4.315735 2.508390 5.095582 0.000000 6.411911 4.293129 6.312971 7.424363 4.221978 5.030079 2.777413 2.426359 2.430190 5.547793 5.138120 6.355799 1.393273 1.390196 3.804015 3.797509 0.000000 4.095006 1.375176 2.332942 5.223749 2.455578 3.800274 2.945886 3.819081 3.362018 4.565124 1.468245 4.270284 4.820142 4.472984 4.230466 3.347982 5.100074 0.000000 5.120930 2.240782 2.928100 6.104623 3.741332 4.985072 4.255331 5.147132 4.437724 5.575070 2.554338 5.298334 6.055276 5.476172 5.541218 4.088740 6.205393 1.367211 0.000000 6.106136 2.238843 4.275517 7.352873 4.654893 6.038224 4.807161 5.470718 4.875078 6.724137 3.682960 6.443922 6.136098 5.619992 5.911366 4.708418 6.212179 2.240986 1.425880 0.000000 5.811078 1.361854 4.514516 7.290624 4.224640 5.686329 4.049108 4.458594 4.196891 6.530477 3.604125 6.240382 4.976403 4.744856 4.939850 4.433416 5.116331 2.199368 2.230461 1.362242 0.000000 1.448970 5.697449 3.833708 2.674378 4.164588 3.731994 5.317247 5.413346 6.589314 4.900656 4.156691 2.369312 6.760875 7.718799 4.434269 7.023739 7.797362 5.110829 5.924395 6.903856 6.738913 0.000000 2.677757 4.777714 3.734662 2.960500 2.065631 1.092918 2.521495 2.802627 3.560745 2.139049 3.280476 2.090002 3.936742 4.499562 2.831725 4.277172 4.654592 4.494303 5.777383 6.686851 6.137734 4.010506 0.000000 4.519122 5.308493 3.884464 3.883327 2.747088 2.150426 3.036022 4.053471 3.079129 1.090774 3.603813 3.469223 4.856200 4.097339 4.811535 3.005375 4.875317 4.764400 5.801762 6.819834 6.522774 5.811191 2.453471 0.000000 4.017953 6.297955 4.026725 2.641465 3.441534 2.155036 4.194869 4.989789 4.645915 1.090842 4.171331 2.738871 5.992309 5.717945 5.269649 4.617126 6.307243 5.576904 6.580925 7.761607 7.564959 5.030568 2.463675 1.768164 0.000000 4.013664 5.295967 2.736200 2.951787 2.809868 2.173085 3.776309 4.934779 4.014337 1.090401 3.035284 2.842062 6.009197 5.297353 5.405500 3.537869 6.162811 4.346330 5.138733 6.394535 6.421610 5.077168 3.057603 1.778589 1.774753 0.000000 5.921529 4.720404 6.750418 7.335987 4.591903 5.219552 3.389580 2.144494 3.894451 6.169618 5.604160 6.209907 1.084571 3.393091 2.706688 5.399540 2.151870 5.655105 6.878844 6.860427 5.620864 7.130866 4.571138 5.774910 6.767501 6.937773 0.000000 7.258693 4.637765 6.282997 7.840767 4.605716 5.455232 3.387159 3.888853 2.145973 5.467020 5.239169 6.914202 3.393529 1.084726 5.393609 2.684829 2.148773 5.127165 5.958650 6.030267 5.260812 8.690571 5.413193 4.604803 6.325216 5.811013 4.289286 0.000000 2.799040 3.193939 4.171856 4.802752 2.740314 3.396341 2.785149 2.153781 4.122193 4.867044 3.307145 3.617967 3.291824 4.790047 1.092272 5.188335 4.469780 3.597322 4.823253 5.206139 4.337713 3.822308 3.200668 5.126028 5.491054 5.373260 3.558286 5.850514 0.000000 2.848725 4.560126 4.780477 4.343251 2.996098 2.933105 2.953892 2.168861 4.281108 4.299332 4.052908 3.285590 3.197172 4.856512 1.093824 5.441962 4.429648 4.790941 6.118848 6.679266 5.829281 3.951334 2.214008 4.509720 4.651122 5.094411 3.370875 5.926739 1.755783 0.000000 4.185333 4.368757 5.783598 5.986598 3.950915 4.405059 3.428295 2.145249 4.592796 5.752844 4.830090 4.855755 2.602553 4.788747 1.091082 5.951607 3.988716 5.071983 6.327488 6.509619 5.412310 5.151494 3.793309 5.783885 6.254226 6.479348 2.338290 5.850743 1.773846 1.765008 0.000000 5.157147 3.986647 3.274327 5.055852 2.639956 3.203745 2.775378 4.165504 2.178212 2.740381 2.785461 4.429065 4.880279 3.385257 5.209232 1.088964 4.575159 3.365600 4.098859 5.008336 4.912570 6.459184 3.863229 2.319354 3.766180 2.508568 5.951474 3.663257 5.236664 5.370605 6.176720 0.000000 5.951211 3.143492 3.889712 6.362118 3.314985 4.413842 3.048484 4.292572 2.147372 4.365477 3.121647 5.557519 4.766700 3.027059 5.456768 1.095567 4.264139 2.859115 3.311157 3.804210 3.690078 7.229550 4.997444 3.953620 5.434096 4.135008 5.821357 3.128063 5.365511 5.942707 6.281844 1.758118 0.000000 6.651694 4.586389 4.937361 6.702616 3.941338 4.626172 3.415558 4.591506 2.148037 4.160862 4.240032 6.008606 4.806235 2.635156 5.937692 1.091521 4.014173 4.399716 5.028726 5.549674 5.283649 8.023293 5.005755 3.374663 5.083119 4.125024 5.870820 2.389269 6.146282 6.254697 6.732701 1.768198 1.764178 0.000000 7.445538 5.182983 7.386023 8.466255 5.306244 6.077498 3.861813 3.406221 3.409828 6.537370 6.204840 7.407252 2.151306 2.148755 4.668052 4.656241 1.084412 6.082158 7.120232 6.991131 5.850777 8.814012 5.639847 5.797182 7.251961 7.169770 2.478537 2.475119 5.380701 5.296861 4.661317 5.502497 5.084529 4.693648 0.000000 5.386365 3.279017 2.842735 6.058423 4.237195 5.279686 4.971733 5.977650 5.118703 5.688599 2.923001 5.437099 6.961355 6.253911 6.327581 4.522470 7.088604 2.179671 1.078138 2.252314 3.278661 6.052423 6.195546 6.018101 6.638863 5.067750 7.820261 6.677439 5.589414 6.781576 7.181604 4.324559 3.764933 5.407747 8.027535 0.000000 7.090524 3.277570 5.170690 8.306278 5.719071 7.085224 5.860718 6.508235 5.835296 7.716047 4.698770 7.444608 7.098040 6.496659 6.942867 5.563088 7.102221 3.288378 2.251047 1.078532 2.181411 7.796062 7.758185 7.806030 8.754255 7.316360 7.791058 6.802129 6.215603 7.732577 7.489276 5.885224 4.575055 6.313265 7.808731 2.740245 0.000000 6.507104 2.072969 5.508931 8.124290 4.942050 6.406096 4.513083 4.656347 4.614904 7.307868 4.519926 7.018161 4.910133 4.867529 5.142591 5.051485 5.021386 3.195151 3.300444 2.245796 1.078065 7.436199 6.716639 7.215418 8.331367 7.300775 5.407719 5.347999 4.634025 6.136743 5.411381 5.674156 4.358363 5.804816 5.598964 4.332945 2.745710 0.000000 2.089618 5.894213 3.548072 2.694372 4.472184 4.091557 5.771081 6.082609 6.933010 5.057288 4.166549 2.668474 7.465256 8.161969 5.261706 7.147291 8.396679 5.096526 5.700216 6.782664 6.835520 1.090628 4.606200 6.041017 5.211430 5.001930 7.933002 9.072345 4.564259 4.862204 6.050259 6.493135 7.261820 8.151609 9.445624 5.640463 7.601141 7.633723 0.000000 2.027578 5.603182 4.371172 3.725397 4.568161 4.406352 5.567079 5.466527 6.893532 5.719882 4.514043 3.235129 6.753328 7.932548 4.316102 7.453243 7.879133 5.209097 5.985699 6.784396 6.539548 1.087301 4.583994 6.546505 5.943813 5.928187 7.006759 8.940016 3.575176 3.995222 4.863408 7.016444 7.570409 8.489450 8.855374 6.221239 7.635658 7.134670 1.789775 0.000000 2.092832 6.628853 4.660946 2.666483 4.811087 4.085541 5.905791 5.916334 7.186362 5.135030 5.002179 2.678827 7.216728 8.272647 4.878954 7.666028 8.290032 6.070491 6.943646 7.945908 7.731645 1.090459 4.186969 6.065269 5.036112 5.423419 7.519615 9.253281 4.458826 4.186474 5.528044 7.054186 7.989435 8.609468 9.279949 7.056509 8.858652 8.401301 1.789459 1.789937 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:2.7718,-.0161,-1.0751;-1.5954,1.4956,-.8474;1.4477,1.6181,1.0192;3.9264,-.4687,.7995;.3956,-.2677,.3141;1.5799,-1.0702,.6972;-.8211,-1.0019,.0505;-.9507,-1.6644,-1.1838;-1.8298,-1.0509,1.0281;1.6444,-1.3746,2.1914;.455,1.0806,.4956;2.8821,-.4609,.1766;-2.1032,-2.4196,-1.4108;-2.9698,-1.8173,.7561;.0935,-1.5296,-2.2609;-1.7663,-.2585,2.3097;-3.1043,-2.5035,-.4454;-.6476,1.9389,.0449;-.9041,3.2401,.3772;-2.0765,3.6221,-.3387;-2.4505,2.5327,-1.0662;3.963,.5542,-1.6713;1.4853,-2.0154,.1569;.7406,-1.9061,2.492;2.5031,-2.0141,2.4005;1.7349,-.4591,2.7769;-2.2192,-2.9325,-2.3593;-3.7562,-1.8694,1.5014;.3603,-.4821,-2.4175;1.017,-2.0577,-2.0067;-.2766,-1.9402,-3.2016;-.752,-.1417,2.6883;-2.1704,.7474,2.1511;-2.3694,-.737,3.0834;-3.9933,-3.0945,-.6361;-.3237,3.8411,1.0586;-2.5758,4.5779,-.3176;-3.2548,2.341,-1.7578;4.2932,1.4162,-1.0906;3.6644,.8598,-2.6711;4.7548,-.194,-1.7201; 0.3735228 0.2674408 0.2154745 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= 1.15D-06 NBF= 598 NBsUse= 595 1.00D-06 EigRej= 7.19D-07 NBFU= 595 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= 620 620 620 620 620 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.23916976817 -1015.23916977 1 1.010989530588e+03 -6.211055427277e+03 2.263908280192e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774087974 LenY= 3773702954 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. PT1029.800S 2022-07-12T01:51:14.000 -19.20509 -19.17821 -19.12594 -19.10869 -14.36437 -10.31772 -10.29869 -10.24031 -10.23629 -10.23359 -10.21942 -10.21671 -10.19048 -10.18890 -10.18838 -10.18105 -10.17502 -10.17118 -10.17113 -10.16112 -10.16087 -10.16003 -1.12903 -1.12236 -1.05837 -1.03379 -0.96128 -0.86219 -0.81773 -0.80177 -0.78837 -0.77091 -0.75432 -0.73373 -0.70101 -0.68195 -0.66396 -0.63471 -0.61580 -0.61097 -0.58364 -0.57658 -0.56074 -0.55164 -0.52519 -0.50960 -0.50144 -0.48973 -0.48656 -0.47447 -0.47277 -0.46840 -0.44569 -0.43722 -0.43081 -0.42400 -0.42344 -0.42198 -0.41305 -0.41086 -0.40751 -0.40455 -0.40204 -0.39301 -0.38531 -0.38001 -0.37596 -0.37136 -0.36064 -0.35056 -0.34882 -0.34650 -0.32003 -0.30418 -0.30028 -0.29337 -0.27444 -0.25397 -0.24731 -0.24252 -0.05698 -0.01996 -0.01547 -0.01000 0.00426 0.01509 0.01806 0.01929 0.02496 0.03159 0.03497 0.03771 0.04167 0.04396 0.04631 0.05174 0.05763 0.06009 0.06364 0.06716 0.07152 0.07391 0.07802 0.08189 0.08419 0.08674 0.08967 0.09490 0.10173 0.10410 0.10741 0.11090 0.11368 0.11723 0.12309 0.12456 0.12676 0.13305 0.13426 0.13771 0.14394 0.14540 0.14843 0.14937 0.15501 0.15982 0.16212 0.16474 0.16644 0.16783 0.17531 0.17600 0.17903 0.18154 0.18428 0.18653 0.18967 0.19201 0.19342 0.19537 0.19890 0.20298 0.20496 0.20742 0.21044 0.21302 0.21556 0.21704 0.22003 0.22364 0.22464 0.22623 0.23022 0.23096 0.23522 0.23715 0.23897 0.24232 0.24523 0.25508 0.25682 0.25899 0.26354 0.26668 0.27016 0.27255 0.27544 0.28289 0.28353 0.29012 0.29098 0.29469 0.29963 0.30262 0.30666 0.31026 0.31225 0.31618 0.31869 0.32514 0.32693 0.33349 0.33934 0.34188 0.34743 0.35090 0.35429 0.35537 0.35712 0.36200 0.36603 0.37252 0.37730 0.38043 0.38523 0.39625 0.40000 0.40198 0.40564 0.41151 0.41610 0.42323 0.43016 0.43805 0.44170 0.44446 0.45650 0.46343 0.46982 0.48288 0.48624 0.49665 0.50080 0.50783 0.51219 0.52215 0.52563 0.53451 0.53929 0.54519 0.55326 0.56132 0.56189 0.57072 0.57555 0.58121 0.58759 0.59248 0.59925 0.60432 0.61226 0.61574 0.62015 0.62573 0.63279 0.63882 0.64233 0.64966 0.65560 0.66137 0.66426 0.66840 0.67138 0.68073 0.68871 0.69232 0.69616 0.70457 0.70730 0.71326 0.72064 0.72244 0.72628 0.73173 0.73469 0.73899 0.74690 0.74824 0.75417 0.75830 0.76498 0.76634 0.77653 0.77715 0.78910 0.79280 0.79979 0.80414 0.80614 0.81628 0.82043 0.82479 0.83818 0.84402 0.85348 0.85874 0.86500 0.87969 0.89169 0.90121 0.90523 0.91839 0.93009 0.94273 0.94722 0.95476 0.96671 0.97452 0.98880 0.99301 1.01401 1.01719 1.02410 1.03053 1.03980 1.05100 1.05774 1.07059 1.07320 1.08040 1.09231 1.09580 1.10789 1.11461 1.11971 1.13117 1.13440 1.14791 1.16430 1.17310 1.17743 1.18520 1.19101 1.19933 1.20573 1.22246 1.22906 1.25575 1.26451 1.27038 1.28351 1.29522 1.31025 1.31924 1.32509 1.33320 1.34845 1.35995 1.36910 1.37926 1.39074 1.40536 1.41530 1.41593 1.44780 1.44888 1.46473 1.46905 1.49157 1.49767 1.50369 1.51586 1.51816 1.52479 1.53081 1.53769 1.54344 1.54834 1.55215 1.55758 1.56670 1.57077 1.58099 1.58191 1.59370 1.59472 1.60140 1.60788 1.61488 1.62986 1.63199 1.64719 1.64872 1.65841 1.66380 1.67123 1.68034 1.68981 1.69618 1.69929 1.71134 1.71656 1.73051 1.73972 1.74414 1.74735 1.75631 1.76856 1.77695 1.78861 1.80113 1.80465 1.80927 1.82664 1.82979 1.83646 1.84624 1.85146 1.86303 1.86403 1.86880 1.88541 1.89086 1.90362 1.91260 1.92270 1.92790 1.93447 1.94023 1.94951 1.95248 1.96103 1.97148 1.98185 1.98702 2.00784 2.01838 2.01949 2.03049 2.04419 2.06245 2.07578 2.08192 2.10453 2.10591 2.12167 2.13593 2.15170 2.16358 2.16586 2.20023 2.20201 2.21002 2.22169 2.23589 2.24133 2.25294 2.26621 2.28067 2.29771 2.31553 2.33994 2.36301 2.37482 2.38603 2.39963 2.41925 2.43984 2.45141 2.45744 2.48091 2.49203 2.49673 2.50395 2.51326 2.52315 2.53093 2.54121 2.55289 2.56491 2.58040 2.58623 2.59746 2.59934 2.61248 2.62001 2.62478 2.63098 2.64855 2.65962 2.68177 2.69045 2.70731 2.71213 2.72277 2.72853 2.73993 2.74955 2.75164 2.76268 2.76767 2.77137 2.77514 2.78150 2.78717 2.79794 2.80454 2.81074 2.81448 2.82201 2.82794 2.83965 2.84963 2.86131 2.87703 2.88244 2.89854 2.90910 2.92573 2.94232 2.94830 2.96698 2.97236 2.98365 3.00161 3.01007 3.02475 3.03029 3.03929 3.04941 3.05794 3.10480 3.11478 3.12205 3.14612 3.15881 3.17599 3.18906 3.20115 3.20298 3.21708 3.22636 3.25289 3.26345 3.28728 3.29927 3.34117 3.35461 3.37163 3.39332 3.42720 3.43568 3.44780 3.51304 3.52329 3.55791 3.58894 3.59024 3.60321 3.64572 3.66222 3.70083 3.72602 3.79253 3.79635 3.81606 3.82703 3.83000 3.85377 3.86004 3.86918 3.87969 3.95626 4.01568 4.03368 4.04286 4.06334 4.07751 4.09602 4.11172 4.12763 4.14737 4.20076 4.27722 4.31997 4.34738 4.36986 4.45537 4.85780 4.90041 5.03956 5.06576 5.07661 5.09140 5.16673 5.22188 5.30222 5.41633 5.55249 5.62780 5.79905 5.84888 5.87697 23.64665 23.71527 23.82509 23.85252 23.88382 23.92808 23.93303 23.93915 23.95783 24.00412 24.02452 24.02703 24.08936 24.10485 24.13508 24.18929 24.20757 35.62859 49.91490 49.93533 50.02310 50.06392 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 -0.122942 0.084154 -0.383767 -0.368921 0.549806 0.104899 -0.419991 0.196243 0.240624 -0.542540 -0.358852 -0.112776 -0.412844 -0.331877 -0.481205 -0.669635 -0.168479 0.647012 -0.399309 -0.243431 -0.031519 -0.235480 0.243992 0.176582 0.174685 0.196519 0.155001 0.156095 0.174096 0.183517 0.167954 0.177115 0.203867 0.174135 0.162823 0.179976 0.179193 0.192187 0.184760 0.188947 0.189384 -0.00000 -6.1966 -1.2202 -3.6855 7.3123 -131.8045 -118.1645 -122.1908 -7.3257 -14.4612 -2.2469 -7.7512 5.8888 1.8624 -7.3257 -14.4612 -2.2469 -61.2419 49.5170 -16.4926 -27.7938 13.2583 -71.8761 -0.7258 -8.3090 -13.0687 -3.5594 -3910.4394 -2381.5718 -1358.8869 72.0212 -246.9046 -146.1131 42.1244 -38.2779 -0.3094 -933.0170 -809.6056 -644.1089 -54.2082 30.2139 11.5044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS20 APULGAR 2022-07-12T00:00:00.000 0 Wavefunction furalaxyl CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.2391698 RMSD=5.700e-09 Dipole=2.6237134,0.2523045,-1.1527792 Quadrupole=-8.965908,5.0998058,3.8661023,-4.2673666,9.8097341,0.2926018 PG=C01 [X(C17H19N1O4)] 0 -2.6054523177 0.1411427224 -1.4128831245 0 1.5901390179 -1.6179282491 -0.5688157405 0 -1.6599758498 -1.454707669 0.9043030672 0 -3.9480075404 0.763532686 0.2789207065 0 -0.4057359442 0.3229686358 0.2508563476 0 -1.5717008326 1.2153177087 0.4447088008 0 0.8803975186 0.9667221457 0.1086072882 0 1.2042021395 1.5524959433 -1.1288437225 0 1.7628004189 1.0073081986 1.2019024837 0 -1.7982171657 1.6033677317 1.9033054931 0 -0.5769796885 -1.0074402294 0.4853452002 0 -2.8381719262 0.6588208994 -0.2067291003 0 2.4236808107 2.223021034 -1.2437974514 0 2.9762320741 1.687390014 1.0402662145 0 0.2930427732 1.4232508136 -2.3212653508 0 1.4900439632 0.2905931939 2.5004799108 0 3.3024194557 2.2982109677 -0.1651987703 0 0.5127147875 -1.9541241563 0.216830145 0 0.6389365616 -3.2485968135 0.6383447149 0 1.8620329716 -3.7391217547 0.0937762638 0 2.3942246658 -2.7153374825 -0.6303376781 0 -3.7501073822 -0.3872651239 -2.1270714623 0 -1.3486591144 2.1225033913 -0.1225091261 0 -0.9044772779 2.0945760084 2.2902572387 0 -2.6312968016 2.3041134735 1.9730936014 0 -2.0206450358 0.728069756 2.5143315271 0 2.6889784816 2.6759173637 -2.1929004802 0 3.6672204722 1.731873492 1.8752439133 0 -0.0220014451 0.3868710952 -2.4617043852 0 -0.6172875717 2.0193206995 -2.2096797941 0 0.8021617725 1.7591885862 -3.2259214426 0 0.4314786129 0.2561271408 2.753649492 0 1.8423552057 -0.7450454135 2.4405037066 0 2.024487722 0.7728053048 3.3210039743 0 4.2455685062 2.8230817663 -0.2697484092 0 -0.0593721616 -3.7756184527 1.268420308 0 2.2899958522 -4.7208337805 0.2215281465 0 3.2882586462 -2.6103528754 -1.2235545352 0 -4.2058693293 -1.1950648829 -1.5533034991 0 -3.3524385153 -0.7640148751 -3.066296409 0 -4.4781943096 0.4037668536 -2.3094383798 Gaussian 16 12-Jul-2022 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=Water) 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 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 furalaxyl CONF5 water 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 1920.9520171267 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 -0.0499385358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.627069 0.000000 2.968167 3.572110 0.000000 2.247671 6.087781 3.247581 0.000000 2.764026 2.902147 2.271617 3.569674 0.000000 2.381836 4.364831 2.710730 2.424547 1.480993 0.000000 3.892000 2.764607 3.598604 4.835679 1.445266 2.487479 0.000000 4.072599 3.242556 4.623903 5.399030 2.450961 3.208644 1.406864 0.000000 5.164202 3.171296 4.226758 5.790047 2.464824 3.425713 1.405552 2.457975 0.000000 3.713063 5.288581 3.220084 2.822330 2.511775 1.526236 3.286523 4.267439 3.678056 0.000000 3.006196 2.486032 1.244369 3.813500 1.361726 2.435523 2.482579 3.511622 3.169738 3.212219 0.000000 1.333025 4.992457 2.662619 1.215959 2.497784 1.529055 3.744596 4.241431 4.824379 2.534940 2.892816 0.000000 5.445639 3.987892 5.900532 6.711720 3.721530 4.453043 2.406036 1.396405 2.810012 5.302136 4.736009 5.586531 0.000000 6.289994 3.928807 5.602293 7.026966 3.731289 4.610991 2.404137 2.804162 1.400376 4.852552 4.493925 6.034919 2.410220 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4.780477 4.343251 2.996098 2.933105 2.953892 2.168861 4.281108 4.299332 4.052908 3.285590 3.197172 4.856512 1.093824 5.441962 4.429648 4.790941 6.118848 6.679266 5.829281 3.951334 2.214008 4.509720 4.651122 5.094411 3.370875 5.926739 1.755783 0.000000 4.185333 4.368757 5.783598 5.986598 3.950915 4.405059 3.428295 2.145249 4.592796 5.752844 4.830090 4.855755 2.602553 4.788747 1.091082 5.951607 3.988716 5.071983 6.327488 6.509619 5.412310 5.151494 3.793309 5.783885 6.254226 6.479348 2.338290 5.850743 1.773846 1.765008 0.000000 5.157147 3.986647 3.274327 5.055852 2.639956 3.203745 2.775378 4.165504 2.178212 2.740381 2.785461 4.429065 4.880279 3.385257 5.209232 1.088964 4.575159 3.365600 4.098859 5.008336 4.912570 6.459184 3.863229 2.319354 3.766180 2.508568 5.951474 3.663257 5.236664 5.370605 6.176720 0.000000 5.951211 3.143492 3.889712 6.362118 3.314985 4.413842 3.048484 4.292572 2.147372 4.365477 3.121647 5.557519 4.766700 3.027059 5.456768 1.095567 4.264139 2.859115 3.311157 3.804210 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6.781576 7.181604 4.324559 3.764933 5.407747 8.027535 0.000000 7.090524 3.277570 5.170690 8.306278 5.719071 7.085224 5.860718 6.508235 5.835296 7.716047 4.698770 7.444608 7.098040 6.496659 6.942867 5.563088 7.102221 3.288378 2.251047 1.078532 2.181411 7.796062 7.758185 7.806030 8.754255 7.316360 7.791058 6.802129 6.215603 7.732577 7.489276 5.885224 4.575055 6.313265 7.808731 2.740245 0.000000 6.507104 2.072969 5.508931 8.124290 4.942050 6.406096 4.513083 4.656347 4.614904 7.307868 4.519926 7.018161 4.910133 4.867529 5.142591 5.051485 5.021386 3.195151 3.300444 2.245796 1.078065 7.436199 6.716639 7.215418 8.331367 7.300775 5.407719 5.347999 4.634025 6.136743 5.411381 5.674156 4.358363 5.804816 5.598964 4.332945 2.745710 0.000000 2.089618 5.894213 3.548072 2.694372 4.472184 4.091557 5.771081 6.082609 6.933010 5.057288 4.166549 2.668474 7.465256 8.161969 5.261706 7.147291 8.396679 5.096526 5.700216 6.782664 6.835520 1.090628 4.606200 6.041017 5.211430 5.001930 7.933002 9.072345 4.564259 4.862204 6.050259 6.493135 7.261820 8.151609 9.445624 5.640463 7.601141 7.633723 0.000000 2.027578 5.603182 4.371172 3.725397 4.568161 4.406352 5.567079 5.466527 6.893532 5.719882 4.514043 3.235129 6.753328 7.932548 4.316102 7.453243 7.879133 5.209097 5.985699 6.784396 6.539548 1.087301 4.583994 6.546505 5.943813 5.928187 7.006759 8.940016 3.575176 3.995222 4.863408 7.016444 7.570409 8.489450 8.855374 6.221239 7.635658 7.134670 1.789775 0.000000 2.092832 6.628853 4.660946 2.666483 4.811087 4.085541 5.905791 5.916334 7.186362 5.135030 5.002179 2.678827 7.216728 8.272647 4.878954 7.666028 8.290032 6.070491 6.943646 7.945908 7.731645 1.090459 4.186969 6.065269 5.036112 5.423419 7.519615 9.253281 4.458826 4.186474 5.528044 7.054186 7.989435 8.609468 9.279949 7.056509 8.858652 8.401301 1.789459 1.789937 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:2.7718,-.0161,-1.0751;-1.5954,1.4956,-.8474;1.4477,1.6181,1.0192;3.9264,-.4687,.7995;.3956,-.2677,.3141;1.5799,-1.0702,.6972;-.8211,-1.0019,.0505;-.9507,-1.6644,-1.1838;-1.8298,-1.0509,1.0281;1.6444,-1.3746,2.1914;.455,1.0806,.4956;2.8821,-.4609,.1766;-2.1032,-2.4196,-1.4108;-2.9698,-1.8173,.7561;.0935,-1.5296,-2.2609;-1.7663,-.2585,2.3097;-3.1043,-2.5035,-.4454;-.6476,1.9389,.0449;-.9041,3.2401,.3772;-2.0765,3.6221,-.3387;-2.4505,2.5327,-1.0662;3.963,.5542,-1.6713;1.4853,-2.0154,.1569;.7406,-1.9061,2.492;2.5031,-2.0141,2.4005;1.7349,-.4591,2.7769;-2.2192,-2.9325,-2.3593;-3.7562,-1.8694,1.5014;.3603,-.4821,-2.4175;1.017,-2.0577,-2.0067;-.2766,-1.9402,-3.2016;-.752,-.1417,2.6883;-2.1704,.7474,2.1511;-2.3694,-.737,3.0834;-3.9933,-3.0945,-.6361;-.3237,3.8411,1.0586;-2.5758,4.5779,-.3176;-3.2548,2.341,-1.7578;4.2932,1.4162,-1.0906;3.6644,.8598,-2.6711;4.7548,-.194,-1.7201; 0.3735228 0.2674408 0.2154745 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= 1.15D-06 NBF= 598 NBsUse= 595 1.00D-06 EigRej= 7.19D-07 NBFU= 595 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= 620 620 620 620 620 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.23916976817 -1015.23916977 1 1.010989530588e+03 -6.211055427277e+03 2.263908280192e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774087974 LenY= 3773702954 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 4.3719 283.60 0.1420 0.000 78 81 -0.19350 79 81 0.13384 80 81 0.65573 -1015.07850668 2 Singlet-A 4.5020 275.40 0.0055 0.000 79 81 0.68748 80 81 -0.13973 3 Singlet-A 4.8378 256.28 0.2799 0.000 77 81 -0.17899 78 81 0.63452 80 81 0.19819 80 82 -0.11257 4 Singlet-A 4.9521 250.37 0.0213 0.000 75 81 -0.15105 76 81 0.39402 77 81 0.50939 78 81 0.18545 5 Singlet-A 5.1311 241.63 0.0018 0.000 78 83 -0.23373 79 82 0.49972 80 83 0.41219 6 Singlet-A 5.4042 229.42 0.0925 0.000 76 81 -0.34297 77 81 0.23443 77 82 -0.13074 78 81 0.10647 79 83 -0.11718 80 82 0.49194 7 Singlet-A 5.4913 225.78 0.0157 0.000 76 81 0.37337 77 81 -0.33490 78 82 0.15978 79 83 -0.13404 80 82 0.42849 8 Singlet-A 5.6255 220.40 0.0194 0.000 78 83 0.17840 78 84 -0.13019 79 82 -0.14194 80 83 0.35479 80 84 0.51961 9 Singlet-A 5.6803 218.27 0.0149 0.000 78 83 -0.36706 79 82 0.17534 80 83 -0.37206 80 84 0.40427 10 Singlet-A 5.7239 216.61 0.0053 0.000 78 82 0.57485 79 83 0.35113 PT41116.800S 2022-07-12T02:35:15.000 -19.20509 -19.17821 -19.12594 -19.10869 -14.36437 -10.31772 -10.29869 -10.24031 -10.23629 -10.23359 -10.21942 -10.21671 -10.19048 -10.18890 -10.18838 -10.18105 -10.17502 -10.17118 -10.17113 -10.16112 -10.16087 -10.16003 -1.12903 -1.12236 -1.05837 -1.03379 -0.96128 -0.86219 -0.81773 -0.80177 -0.78837 -0.77091 -0.75432 -0.73373 -0.70101 -0.68195 -0.66396 -0.63471 -0.61580 -0.61097 -0.58364 -0.57658 -0.56074 -0.55164 -0.52519 -0.50960 -0.50144 -0.48973 -0.48656 -0.47447 -0.47277 -0.46840 -0.44569 -0.43722 -0.43081 -0.42400 -0.42344 -0.42198 -0.41305 -0.41086 -0.40751 -0.40455 -0.40204 -0.39301 -0.38531 -0.38001 -0.37596 -0.37136 -0.36064 -0.35056 -0.34882 -0.34650 -0.32003 -0.30418 -0.30028 -0.29337 -0.27444 -0.25397 -0.24731 -0.24252 -0.05698 -0.01996 -0.01547 -0.01000 0.00426 0.01509 0.01806 0.01929 0.02496 0.03159 0.03497 0.03771 0.04167 0.04396 0.04631 0.05174 0.05763 0.06009 0.06364 0.06716 0.07152 0.07391 0.07802 0.08189 0.08419 0.08674 0.08967 0.09490 0.10173 0.10410 0.10741 0.11090 0.11368 0.11723 0.12309 0.12456 0.12676 0.13305 0.13426 0.13771 0.14394 0.14540 0.14843 0.14937 0.15501 0.15982 0.16212 0.16474 0.16644 0.16783 0.17531 0.17600 0.17903 0.18154 0.18428 0.18653 0.18967 0.19201 0.19342 0.19537 0.19890 0.20298 0.20496 0.20742 0.21044 0.21302 0.21556 0.21704 0.22003 0.22364 0.22464 0.22623 0.23022 0.23096 0.23522 0.23715 0.23897 0.24232 0.24523 0.25508 0.25682 0.25899 0.26354 0.26668 0.27016 0.27255 0.27544 0.28289 0.28353 0.29012 0.29098 0.29469 0.29963 0.30262 0.30666 0.31026 0.31225 0.31618 0.31869 0.32514 0.32693 0.33349 0.33934 0.34188 0.34743 0.35090 0.35429 0.35537 0.35712 0.36200 0.36603 0.37252 0.37730 0.38043 0.38523 0.39625 0.40000 0.40198 0.40564 0.41151 0.41610 0.42323 0.43016 0.43805 0.44170 0.44446 0.45650 0.46343 0.46982 0.48288 0.48624 0.49665 0.50080 0.50783 0.51219 0.52215 0.52563 0.53451 0.53929 0.54519 0.55326 0.56132 0.56189 0.57072 0.57555 0.58121 0.58759 0.59248 0.59925 0.60432 0.61226 0.61574 0.62015 0.62573 0.63279 0.63882 0.64233 0.64966 0.65560 0.66137 0.66426 0.66840 0.67138 0.68073 0.68871 0.69232 0.69616 0.70457 0.70730 0.71326 0.72064 0.72244 0.72628 0.73173 0.73469 0.73899 0.74690 0.74824 0.75417 0.75830 0.76498 0.76634 0.77653 0.77715 0.78910 0.79280 0.79979 0.80414 0.80614 0.81628 0.82043 0.82479 0.83818 0.84402 0.85348 0.85874 0.86500 0.87969 0.89169 0.90121 0.90523 0.91839 0.93009 0.94273 0.94722 0.95476 0.96671 0.97452 0.98880 0.99301 1.01401 1.01719 1.02410 1.03053 1.03980 1.05100 1.05774 1.07059 1.07320 1.08040 1.09231 1.09580 1.10789 1.11461 1.11971 1.13117 1.13440 1.14791 1.16430 1.17310 1.17743 1.18520 1.19101 1.19933 1.20573 1.22246 1.22906 1.25575 1.26451 1.27038 1.28351 1.29522 1.31025 1.31924 1.32509 1.33320 1.34845 1.35995 1.36910 1.37926 1.39074 1.40536 1.41530 1.41593 1.44780 1.44888 1.46473 1.46905 1.49157 1.49767 1.50369 1.51586 1.51816 1.52479 1.53081 1.53769 1.54344 1.54834 1.55215 1.55758 1.56670 1.57077 1.58099 1.58191 1.59370 1.59472 1.60140 1.60788 1.61488 1.62986 1.63199 1.64719 1.64872 1.65841 1.66380 1.67123 1.68034 1.68981 1.69618 1.69929 1.71134 1.71656 1.73051 1.73972 1.74414 1.74735 1.75631 1.76856 1.77695 1.78861 1.80113 1.80465 1.80927 1.82664 1.82979 1.83646 1.84624 1.85146 1.86303 1.86403 1.86880 1.88541 1.89086 1.90362 1.91260 1.92270 1.92790 1.93447 1.94023 1.94951 1.95248 1.96103 1.97148 1.98185 1.98702 2.00784 2.01838 2.01949 2.03049 2.04419 2.06245 2.07578 2.08192 2.10453 2.10591 2.12167 2.13593 2.15170 2.16358 2.16586 2.20023 2.20201 2.21002 2.22169 2.23589 2.24133 2.25294 2.26621 2.28067 2.29771 2.31553 2.33994 2.36301 2.37482 2.38603 2.39963 2.41925 2.43984 2.45141 2.45744 2.48091 2.49203 2.49673 2.50395 2.51326 2.52315 2.53093 2.54121 2.55289 2.56491 2.58040 2.58623 2.59746 2.59934 2.61248 2.62001 2.62478 2.63098 2.64855 2.65962 2.68177 2.69045 2.70731 2.71213 2.72277 2.72853 2.73993 2.74955 2.75164 2.76268 2.76767 2.77137 2.77514 2.78150 2.78717 2.79794 2.80454 2.81074 2.81448 2.82201 2.82794 2.83965 2.84963 2.86131 2.87703 2.88244 2.89854 2.90910 2.92573 2.94232 2.94830 2.96698 2.97236 2.98365 3.00161 3.01007 3.02475 3.03029 3.03929 3.04941 3.05794 3.10480 3.11478 3.12205 3.14612 3.15881 3.17599 3.18906 3.20115 3.20298 3.21708 3.22636 3.25289 3.26345 3.28728 3.29927 3.34117 3.35461 3.37163 3.39332 3.42720 3.43568 3.44780 3.51304 3.52329 3.55791 3.58894 3.59024 3.60321 3.64572 3.66222 3.70083 3.72602 3.79253 3.79635 3.81606 3.82703 3.83000 3.85377 3.86004 3.86918 3.87969 3.95626 4.01568 4.03368 4.04286 4.06334 4.07751 4.09602 4.11172 4.12763 4.14737 4.20076 4.27722 4.31997 4.34738 4.36986 4.45537 4.85780 4.90041 5.03956 5.06576 5.07661 5.09140 5.16673 5.22188 5.30222 5.41633 5.55249 5.62780 5.79905 5.84888 5.87697 23.64665 23.71527 23.82509 23.85252 23.88382 23.92808 23.93303 23.93915 23.95783 24.00412 24.02452 24.02703 24.08936 24.10485 24.13508 24.18929 24.20757 35.62859 49.91490 49.93533 50.02310 50.06392 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 -0.122942 0.084154 -0.383767 -0.368921 0.549806 0.104899 -0.419991 0.196243 0.240624 -0.542540 -0.358852 -0.112776 -0.412844 -0.331877 -0.481205 -0.669635 -0.168479 0.647012 -0.399309 -0.243431 -0.031519 -0.235480 0.243992 0.176582 0.174685 0.196519 0.155001 0.156095 0.174096 0.183517 0.167954 0.177115 0.203867 0.174135 0.162823 0.179976 0.179193 0.192187 0.184760 0.188947 0.189384 -0.00000 -6.1966 -1.2202 -3.6855 7.3123 -131.8045 -118.1645 -122.1908 -7.3257 -14.4612 -2.2469 -7.7512 5.8888 1.8624 -7.3257 -14.4612 -2.2469 -61.2419 49.5170 -16.4926 -27.7938 13.2583 -71.8761 -0.7258 -8.3090 -13.0687 -3.5594 -3910.4394 -2381.5718 -1358.8869 72.0212 -246.9046 -146.1131 42.1244 -38.2779 -0.3094 -933.0170 -809.6056 -644.1089 -54.2082 30.2139 11.5044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS20 APULGAR 2022-07-12T00:00:00.000 0 Electronicspectrum furalaxyl CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.2391698 RMSD=5.650e-09 PG=C01 [X(C17H19N1O4)] 0 -2.6054523177 0.1411427224 -1.4128831245 0 1.5901390179 -1.6179282491 -0.5688157405 0 -1.6599758498 -1.454707669 0.9043030672 0 -3.9480075404 0.763532686 0.2789207065 0 -0.4057359442 0.3229686358 0.2508563476 0 -1.5717008326 1.2153177087 0.4447088008 0 0.8803975186 0.9667221457 0.1086072882 0 1.2042021395 1.5524959433 -1.1288437225 0 1.7628004189 1.0073081986 1.2019024837 0 -1.7982171657 1.6033677317 1.9033054931 0 -0.5769796885 -1.0074402294 0.4853452002 0 -2.8381719262 0.6588208994 -0.2067291003 0 2.4236808107 2.223021034 -1.2437974514 0 2.9762320741 1.687390014 1.0402662145 0 0.2930427732 1.4232508136 -2.3212653508 0 1.4900439632 0.2905931939 2.5004799108 0 3.3024194557 2.2982109677 -0.1651987703 0 0.5127147875 -1.9541241563 0.216830145 0 0.6389365616 -3.2485968135 0.6383447149 0 1.8620329716 -3.7391217547 0.0937762638 0 2.3942246658 -2.7153374825 -0.6303376781 0 -3.7501073822 -0.3872651239 -2.1270714623 0 -1.3486591144 2.1225033913 -0.1225091261 0 -0.9044772779 2.0945760084 2.2902572387 0 -2.6312968016 2.3041134735 1.9730936014 0 -2.0206450358 0.728069756 2.5143315271 0 2.6889784816 2.6759173637 -2.1929004802 0 3.6672204722 1.731873492 1.8752439133 0 -0.0220014451 0.3868710952 -2.4617043852 0 -0.6172875717 2.0193206995 -2.2096797941 0 0.8021617725 1.7591885862 -3.2259214426 0 0.4314786129 0.2561271408 2.753649492 0 1.8423552057 -0.7450454135 2.4405037066 0 2.024487722 0.7728053048 3.3210039743 0 4.2455685062 2.8230817663 -0.2697484092 0 -0.0593721616 -3.7756184527 1.268420308 0 2.2899958522 -4.7208337805 0.2215281465 0 3.2882586462 -2.6103528754 -1.2235545352 0 -4.2058693293 -1.1950648829 -1.5533034991 0 -3.3524385153 -0.7640148751 -3.066296409 0 -4.4781943096 0.4037668536 -2.3094383798 Gaussian 16 12-Jul-2022 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=Water) 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:-2.6055,.1411,-1.4129;1.5901,-1.6179,-.5688;-1.66,-1.4547,.9043;-3.948,.7635,.2789;-.4057,.323,.2509;-1.5717,1.2153,.4447;.8804,.9667,.1086;1.2042,1.5525,-1.1288;1.7628,1.0073,1.2019;-1.7982,1.6034,1.9033;-.577,-1.0074,.4853;-2.8382,.6588,-.2067;2.4237,2.223,-1.2438;2.9762,1.6874,1.0403;.293,1.4233,-2.3213;1.49,.2906,2.5005;3.3024,2.2982,-.1652;.5127,-1.9541,.2168;.6389,-3.2486,.6383;1.862,-3.7391,.0938;2.3942,-2.7153,-.6303;-3.7501,-.3873,-2.1271;-1.3487,2.1225,-.1225;-.9045,2.0946,2.2903;-2.6313,2.3041,1.9731;-2.0206,.7281,2.5143;2.689,2.6759,-2.1929;3.6672,1.7319,1.8752;-.022,.3869,-2.4617;-.6173,2.0193,-2.2097;.8022,1.7592,-3.2259;.4315,.2561,2.7536;1.8424,-.745,2.4405;2.0245,.7728,3.321;4.2456,2.8231,-.2697;-.0594,-3.7756,1.2684;2.29,-4.7208,.2215;3.2883,-2.6104,-1.2236;-4.2059,-1.1951,-1.5533;-3.3524,-.764,-3.0663;-4.4782,.4038,-2.3094; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/w #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point furalaxyl CONF5 water 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 1920.9520171267 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 -0.0499385358 PCM SMD-Coulomb. 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0.3735228 0.2674408 0.2154745 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= 1.25D-06 NBF= 1029 NBsUse= 1024 1.00D-06 EigRej= 8.10D-07 NBFU= 1024 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= 1152 1152 1152 1152 1152 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.24459899994 -1015.30813939149 -0.063540391556 -1015.30817950399 -0.000040112495 -1015.30841259868 -0.000233094694 -1015.30844521205 -0.000032613370 -1015.30845010235 -0.000004890296 -1015.30845044357 -0.000000341225 -1015.30845047495 -0.000000031377 -1015.30845047676 -0.000000001812 -1015.30845047725 -0.000000000488 -1015.30845047710 0.000000000154 -1015.30845048 11 1.010688840097e+03 -6.211054949624e+03 2.264139212321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772148514 LenY= 3770799432 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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5.82981 5.84049 5.84639 5.85754 5.85916 5.86681 5.87323 5.87730 5.88355 5.89564 5.91989 5.92528 5.94137 5.95731 5.97045 5.99815 6.04743 6.07370 6.13499 6.14623 6.16900 6.27008 6.30946 6.34524 6.39552 6.46571 6.48628 6.49401 6.58397 6.71155 6.75527 6.89267 6.91236 7.06048 7.06819 7.10224 7.11548 7.12927 7.14583 7.20213 7.20799 7.22425 7.23794 7.24057 7.28246 7.28651 7.28799 7.31775 7.33047 7.33436 7.34361 7.35287 7.36153 7.37653 7.37717 7.38403 7.40086 7.41965 7.42186 7.44942 7.45353 7.47442 7.48030 7.50202 7.51455 7.52487 7.53733 7.55335 7.56065 7.58114 7.61769 7.64209 7.64569 7.67001 7.68397 7.69743 7.70390 7.72815 7.75721 7.77097 7.77955 7.80334 7.82073 7.84542 7.88156 7.91914 7.95612 7.96311 7.97305 7.98429 7.99280 8.01507 8.03472 8.05532 8.09481 8.10059 8.10226 8.12111 8.12896 8.15917 8.20441 8.20748 8.21770 8.24364 8.27246 8.32123 8.33290 8.34889 8.37322 8.41567 8.43402 8.49318 8.51671 8.53966 8.61668 8.70415 8.76930 8.80210 8.89738 9.38864 10.64905 10.72358 10.96775 11.26639 11.48178 14.39518 14.44800 14.46085 14.47272 14.48066 14.51328 14.52496 14.52915 14.57564 14.61824 14.68024 14.68590 14.78075 14.84477 14.90875 14.92308 15.08461 15.15307 15.24777 15.32131 24.20735 24.26809 24.31733 24.39971 24.44625 24.48725 24.55721 24.89821 24.97669 24.97974 25.07821 25.20400 25.37131 25.38244 25.55148 25.58754 25.77026 36.21017 50.25077 50.25474 50.47100 50.49005 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 -0.549520 -0.485040 -0.889143 -0.840558 0.533408 -0.181307 0.263935 0.090184 0.152100 -0.378055 0.990702 0.876005 -0.359289 -0.375172 -0.724574 -0.764474 -0.218082 0.298472 -0.420243 -0.346324 0.033656 -0.105499 0.210959 0.191210 0.164839 0.190877 0.149132 0.148562 0.190351 0.198792 0.141890 0.198025 0.208858 0.153588 0.153066 0.193676 0.189590 0.198523 0.176237 0.169232 0.171410 -0.00000 -6.2195 -1.2550 -3.7316 7.3608 -132.2268 -118.2118 -122.0564 -7.2440 -14.2969 -2.3083 -8.0618 5.9532 2.1086 -7.2440 -14.2969 -2.3083 -62.0953 48.3997 -16.5589 -26.8677 13.4711 -70.9966 -0.4017 -7.9443 -12.8086 -3.3565 -3920.2188 -2382.2065 -1360.5211 69.3634 -241.6581 -144.2037 40.9037 -37.3679 -0.7021 -936.1548 -810.5548 -644.4279 -52.8600 28.9500 11.1276 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS20 APULGAR 2022-07-12T00:00:00.000 0 Single Point furalaxyl CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.3084505 RMSD=5.469e-09 Dipole=2.6357711,0.264432,-1.1702268 Quadrupole=-9.1524893,5.1454579,4.0070315,-4.2046916,9.6417243,0.3612192 PG=C01 [X(C17H19N1O4)] 0 -2.6054523177 0.1411427224 -1.4128831245 0 1.5901390179 -1.6179282491 -0.5688157405 0 -1.6599758498 -1.454707669 0.9043030672 0 -3.9480075404 0.763532686 0.2789207065 0 -0.4057359442 0.3229686358 0.2508563476 0 -1.5717008326 1.2153177087 0.4447088008 0 0.8803975186 0.9667221457 0.1086072882 0 1.2042021395 1.5524959433 -1.1288437225 0 1.7628004189 1.0073081986 1.2019024837 0 -1.7982171657 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2.024487722 0.7728053048 3.3210039743 0 4.2455685062 2.8230817663 -0.2697484092 0 -0.0593721616 -3.7756184527 1.268420308 0 2.2899958522 -4.7208337805 0.2215281465 0 3.2882586462 -2.6103528754 -1.2235545352 0 -4.2058693293 -1.1950648829 -1.5533034991 0 -3.3524385153 -0.7640148751 -3.066296409 0 -4.4781943096 0.4037668536 -2.3094383798