Gaussian 16 GINC-CIBELES2-323 APULGAR Optimization esprocarb CONF22 water EM64L-G16RevC.01 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 72 72 542 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H23NOS)] C1[X(C15H23NOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 242.2315999999999 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4659,2.1382,.0376;.2733,.3191,1.7831;1.7078,.5974,.0415;2.537,-.5499,.4445;2.2638,-1.7698,-.4591;4.0084,-.1605,.498;2.9699,-3.0079,.0863;.7723,-2.0566,-.6117;2.0164,1.2445,-1.2296;.5926,.8664,.7389;2.6824,2.6028,-1.0911;-2.0383,1.7085,.8475;-2.6005,.4112,.3476;-2.6349,-.7164,1.1619;-3.0813,.3106,-.9574;-3.1233,-1.9245,.6789;-3.5757,-.8913,-1.4389;-3.5923,-2.0168,-.623;2.2311,-.8149,1.4563;2.6748,-1.5616,-1.4538;4.1566,.7211,1.1211;4.5964,-.9653,.9369;4.4234,.0445,-.4904;2.6345,-3.2342,1.1013;2.7476,-3.8771,-.5342;4.054,-2.8997,.1094;.2278,-1.2336,-1.0773;.6225,-2.9336,-1.2434;.3062,-2.2685,.353;2.6733,.5791,-1.7875;1.1084,1.3269,-1.8297;2.0602,3.3165,-.5505;3.6369,2.5282,-.5708;2.8729,3.0173,-2.0815;-2.6931,2.5438,.5919;-1.9134,1.7149,1.9289;-2.2807,-.6532,2.1825;-3.065,1.1801,-1.604;-3.1379,-2.7928,1.3247;-3.9477,-.9515,-2.4534;-3.9728,-2.957,-1.0004; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4406719/Gau-19193.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4406719/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/w #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 esprocarb CONF22 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 10 12 10 4 9 10 5 6 19 7 8 20 21 22 23 24 25 26 27 28 29 11 30 31 32 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.7971 1.8201 1.2215 1.4719 1.4593 1.3426 1.5425 1.5231 1.0897 1.5261 1.5264 1.0963 1.0898 1.0891 1.0914 1.0927 1.0908 1.0896 1.0911 1.0912 1.0922 1.5191 1.0888 1.0915 1.0902 1.0897 1.0904 1.4996 1.0918 1.0886 1.3913 1.3944 1.3897 1.0822 1.386 1.0837 1.3868 1.0823 1.3903 1.0823 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 10 4 4 9 3 3 3 5 5 6 4 4 4 7 7 8 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 3 3 3 11 11 30 1 1 2 9 9 9 32 32 33 1 1 1 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 10 10 5 6 19 6 19 19 7 8 20 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 2 3 3 32 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 99.6772 117.713 118.8081 122.635 110.8735 110.7654 106.6028 113.1934 107.5727 107.5032 110.5062 112.3441 108.3628 109.5998 107.7513 108.1327 110.9961 110.2918 112.5603 107.0947 108.3095 107.3672 110.9735 110.4168 112.7878 107.5064 107.835 107.0942 112.8675 110.061 111.4179 106.9 108.0727 107.2644 114.1898 107.6337 109.6597 109.1876 110.3224 105.4448 119.7875 115.3612 124.8509 112.3563 111.4867 109.4903 107.9353 107.5346 107.8589 112.3214 103.4914 109.9682 111.0401 112.2854 107.2703 121.0175 120.2386 118.7363 120.6491 119.772 119.5787 120.7107 119.6971 119.5918 120.2013 119.6558 120.1427 120.161 119.7723 120.0666 119.5356 120.2748 120.1891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 12 12 10 10 10 9 9 9 10 10 10 4 4 4 10 10 10 4 4 9 9 3 3 3 6 6 6 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 8 8 8 20 20 20 4 4 4 7 7 7 20 20 20 3 3 3 30 30 30 31 31 31 1 1 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 12 12 12 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 3 13 35 36 5 6 19 5 6 19 11 30 31 11 30 31 1 2 1 2 7 8 20 7 8 20 7 8 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 -21.5909 158.6149 -69.1119 171.0455 56.7146 -69.6367 56.9025 173.5631 100.1284 -133.3324 -16.6718 -106.883 14.5062 128.7298 83.7713 -154.8394 -40.6159 -171.9123 8.3054 -2.678 177.5397 -171.7593 -49.0114 70.393 63.0573 -174.1948 -54.7904 -55.5571 67.1908 -173.4048 53.0732 171.6017 -68.5155 178.3149 -63.1567 56.7262 -63.0305 55.4979 175.3807 58.922 178.0288 -62.1973 -65.4129 53.6939 173.4678 177.1441 -63.7491 56.0248 61.5584 -179.1083 -60.2509 -175.1842 -55.8509 63.0065 -57.9802 61.3531 -179.7895 -60.2842 61.0303 -179.6992 179.1888 -59.4967 59.7738 63.7483 -174.9372 -55.6667 110.4793 -68.5044 -134.1709 46.8453 -14.0775 166.9388 -178.194 1.9735 0.8047 -179.0279 178.5644 -1.2019 -0.4423 179.7914 -0.4499 179.6907 179.383 -0.4764 -0.2772 179.8235 179.4893 -0.41 -0.2793 179.9951 179.5795 -0.1462 0.6396 -179.6345 -179.4614 0.2645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 A 542 A 846 560 1538.6082288304 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= 542 RedAO= T EigKep= 1.92D-06 NBF= 542 NBsUse= 542 1.00D-06 EigRej= -1.00D+00 NBFU= 542 Berny optimization. local minimum Step number 34 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00221 0.00340 0.00411 0.00433 0.00486 0.00746 0.00943 0.01126 0.01310 0.01711 0.01813 0.02011 0.02200 0.02221 0.02232 0.02240 0.02247 0.02251 0.02291 0.02968 0.03689 0.04005 0.04754 0.04782 0.04970 0.05255 0.05377 0.05436 0.05490 0.05501 0.05555 0.05652 0.05686 0.05748 0.05776 0.06430 0.06570 0.06818 0.08112 0.09789 0.11636 0.12776 0.13222 0.14590 0.15595 0.15866 0.15937 0.15970 0.15982 0.15993 0.16000 0.16001 0.16003 0.16006 0.16010 0.16025 0.16028 0.16049 0.16067 0.16216 0.17363 0.17482 0.18182 0.20354 0.21145 0.21992 0.22007 0.22839 0.23425 0.24085 0.24694 0.24825 0.25252 0.26489 0.29515 0.29923 0.30224 0.30734 0.31776 0.32105 0.33101 0.34175 0.34460 0.34526 0.34556 0.34612 0.34664 0.34677 0.34726 0.34759 0.34767 0.34833 0.34840 0.34882 0.34922 0.34988 0.35173 0.35295 0.35435 0.35555 0.35718 0.35729 0.35752 0.35983 0.36103 0.37602 0.42673 0.42898 0.44998 0.46499 0.47376 0.47486 0.49932 0.54990 0.62761 0.94451 -7.89468771e-10 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 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 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.45780 3.49436 2.33054 2.81634 2.78898 2.54886 2.93212 2.89237 2.05832 2.90179 2.90056 2.07248 2.06367 2.06141 2.06588 2.07062 2.06671 2.06342 2.06466 2.06652 2.06706 2.88699 2.05757 2.06165 2.06488 2.06300 2.06688 2.84616 2.06388 2.05675 2.64167 2.64784 2.63772 2.04817 2.63114 2.05040 2.63367 2.04913 2.64069 2.04927 2.04893 1.71616 2.05572 2.06462 2.14942 1.93349 1.93034 1.84244 1.98403 1.87799 1.88868 1.92907 1.95504 1.88492 1.91924 1.88308 1.89035 1.92915 1.91979 1.95560 1.88051 1.89378 1.88281 1.93124 1.92221 1.96292 1.88074 1.88673 1.87723 1.96038 1.92231 1.93533 1.87766 1.88288 1.88252 1.98971 1.86907 1.89895 1.91262 1.93015 1.85784 2.07426 2.03001 2.17891 1.95035 1.94027 1.90818 1.88860 1.88353 1.89113 1.97032 1.79739 1.89508 1.94668 1.95157 1.89532 2.10229 2.10694 2.07374 2.10563 2.08451 2.09295 2.10581 2.08512 2.09218 2.09691 2.08938 2.09685 2.09668 2.09107 2.09543 2.08752 2.09861 2.09705 -0.51201 2.63331 -1.14655 3.03498 1.02775 -1.21182 1.00435 3.04338 1.76004 -2.30698 -0.26795 -1.83545 0.28311 2.28466 1.48474 -2.67988 -0.67832 -3.04230 0.10328 -0.08017 3.06541 -3.01114 -0.86438 1.21582 1.08581 -3.05060 -0.97041 -1.00529 1.14148 -3.06152 0.90171 2.97616 -1.21284 3.08962 -1.11911 0.97507 -1.10853 0.96592 3.06010 1.01659 3.09415 -1.09544 -1.15086 0.92670 3.02030 3.07394 -1.13168 0.96192 1.05291 -3.13774 -1.05531 -3.07795 -0.98542 1.09700 -1.02408 1.06846 -3.13231 -1.06143 1.05066 3.13778 3.12752 -1.04358 1.04354 1.08473 -3.08637 -0.99924 1.97310 -1.14585 -2.29613 0.86811 -0.17001 2.99423 -3.11041 0.01650 0.00896 3.13587 3.11018 -0.01912 -0.00913 -3.13843 0.00021 3.13188 -3.12662 0.00504 0.00013 -3.13926 3.12938 -0.01002 -0.00932 3.13378 -3.14094 0.00216 0.00915 -3.13395 -3.13465 0.00544 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00005 0.00010 0.00010 0.00010 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 3.45780 3.49437 2.33054 2.81635 2.78899 2.54886 2.93212 2.89237 2.05832 2.90179 2.90056 2.07248 2.06367 2.06141 2.06589 2.07062 2.06671 2.06341 2.06466 2.06652 2.06706 2.88699 2.05757 2.06165 2.06489 2.06300 2.06688 2.84616 2.06388 2.05675 2.64167 2.64784 2.63771 2.04817 2.63114 2.05040 2.63367 2.04913 2.64070 2.04927 2.04893 1.71615 2.05571 2.06462 2.14941 1.93349 1.93034 1.84244 1.98403 1.87798 1.88868 1.92907 1.95503 1.88492 1.91924 1.88308 1.89035 1.92915 1.91979 1.95560 1.88051 1.89378 1.88281 1.93124 1.92221 1.96293 1.88074 1.88674 1.87723 1.96038 1.92231 1.93533 1.87767 1.88289 1.88252 1.98971 1.86907 1.89894 1.91263 1.93014 1.85784 2.07425 2.03001 2.17892 1.95035 1.94027 1.90818 1.88860 1.88353 1.89113 1.97033 1.79738 1.89508 1.94668 1.95157 1.89532 2.10229 2.10694 2.07374 2.10563 2.08451 2.09295 2.10581 2.08512 2.09218 2.09691 2.08938 2.09685 2.09668 2.09107 2.09543 2.08752 2.09861 2.09705 -0.51204 2.63326 -1.14645 3.03508 1.02785 -1.21184 1.00433 3.04336 1.76001 -2.30701 -0.26797 -1.83547 0.28310 2.28466 1.48474 -2.67987 -0.67831 -3.04228 0.10327 -0.08016 3.06539 -3.01112 -0.86435 1.21583 1.08583 -3.05059 -0.97040 -1.00527 1.14150 -3.06150 0.90172 2.97617 -1.21283 3.08963 -1.11910 0.97509 -1.10853 0.96592 3.06011 1.01658 3.09414 -1.09545 -1.15086 0.92670 3.02029 3.07394 -1.13169 0.96191 1.05290 -3.13775 -1.05533 -3.07797 -0.98543 1.09699 -1.02409 1.06845 -3.13232 -1.06145 1.05064 3.13776 3.12750 -1.04360 1.04352 1.08470 -3.08640 -0.99927 1.97320 -1.14575 -2.29604 0.86820 -0.16992 2.99432 -3.11042 0.01647 0.00895 3.13584 3.11018 -0.01910 -0.00913 -3.13841 0.00022 3.13187 -3.12660 0.00505 0.00013 -3.13926 3.12936 -0.01003 -0.00932 3.13378 -3.14093 0.00218 0.00915 -3.13396 -3.13465 0.00543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000940 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.721201e-10 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 10 12 10 4 9 10 5 6 19 7 8 20 21 22 23 24 25 26 27 28 29 11 30 31 32 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.8298 1.8491 1.2333 1.4903 1.4759 1.3488 1.5516 1.5306 1.0892 1.5356 1.5349 1.0967 1.092 1.0909 1.0932 1.0957 1.0937 1.0919 1.0926 1.0936 1.0938 1.5277 1.0888 1.091 1.0927 1.0917 1.0937 1.5061 1.0922 1.0884 1.3979 1.4012 1.3958 1.0838 1.3923 1.085 1.3937 1.0844 1.3974 1.0844 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 10 4 4 9 3 3 3 5 5 6 4 4 4 7 7 8 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 3 3 3 11 11 30 1 1 2 9 9 9 32 32 33 1 1 1 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 10 10 5 6 19 6 19 19 7 8 20 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 2 3 3 32 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 98.3289 117.7838 118.294 123.1526 110.781 110.6003 105.5639 113.6764 107.6007 108.2134 110.5273 112.0153 107.9981 109.9641 107.8925 108.3092 110.5323 109.9957 112.0478 107.7455 108.5057 107.8772 110.652 110.1346 112.4673 107.7584 108.1019 107.5576 112.3215 110.1405 110.8863 107.5823 107.8813 107.8603 114.0021 107.0896 108.8016 109.5852 110.5892 106.4462 118.8464 116.311 124.8422 111.7469 111.1692 109.3304 108.2087 107.9181 108.3537 112.8913 102.9826 108.58 111.5365 111.8169 108.5938 120.4524 120.7185 118.8166 120.6435 119.4338 119.9173 120.6542 119.4688 119.8733 120.1442 119.7125 120.1409 120.131 119.8094 120.0595 119.6063 120.2415 120.1521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 10 10 10 9 9 9 10 10 10 4 4 4 10 10 10 4 4 9 9 3 3 3 6 6 6 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 8 8 8 20 20 20 4 4 4 7 7 7 20 20 20 3 3 3 30 30 30 31 31 31 1 1 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 12 12 12 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 3 13 35 36 5 6 19 5 6 19 11 30 31 11 30 31 1 2 1 2 7 8 20 7 8 20 7 8 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 -29.3362 150.8775 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0474658547 PCM SMD-Coulomb. 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4044,-2.3328,-.1541;.2489,-.4089,-1.8625;1.63,-.5428,-.0416;2.3835,.6756,-.4525;1.9639,1.898,.4061;3.8901,.4058,-.4428;2.6017,3.1837,-.1397;.4388,2.0573,.4737;1.9369,-1.1294,1.2774;.5788,-.9284,-.7938;2.7632,-2.4126,1.2099;-2.0376,-1.8732,-.8895;-2.5978,-.5961,-.3206;-2.7206,.5426,-1.1221;-2.9794,-.519,1.0254;-3.2045,1.7386,-.5895;-3.4622,.6728,1.5592;-3.5713,1.8091,.7532;2.0798,.8746,-1.4794;2.3394,1.7416,1.4246;4.1219,-.493,-1.0181;4.4215,1.2406,-.9018;4.2777,.2782,.5714;2.3099,3.3471,-1.1831;2.2637,4.0472,.4403;3.6923,3.1613,-.0919;-.0502,1.1867,.9171;.1777,2.9281,1.0816;.0177,2.2068,-.5247;2.48,-.375,1.8445;1.0015,-1.3031,1.8113;2.2435,-3.2003,.659;3.7261,-2.2365,.7264;2.9488,-2.7776,2.2241;-2.6672,-2.7313,-.6445;-1.9284,-1.8205,-1.9712;-2.4233,.4957,-2.1633;-2.8857,-1.3957,1.6578;-3.2851,2.6152,-1.2227;-3.7516,.7177,2.6033;-3.9405,2.7393,1.1703; 0.5165864 0.2916235 0.2252097 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= 559 559 559 559 559 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= 542 RedAO= T EigKep= 1.96D-06 NBF= 542 NBsUse= 542 1.00D-06 EigRej= -1.00D+00 NBFU= 542 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= 559 559 559 559 559 MxSgAt= 41 MxSgA2= 41. 1 9.05327547e-01 1.17797023e-01 1.49414713e+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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000825710 0.011573066 -0.005436449 -0.005094815 -0.008429484 0.015775614 0.001642283 0.000276722 -0.000677404 0.003669941 -0.003848566 0.003877616 0.000386090 -0.001330730 -0.002423682 0.005263551 0.000666477 0.001025889 0.002922450 -0.003687774 0.000786818 -0.004417116 -0.000953713 -0.001351248 0.001297867 0.000105114 -0.008947169 0.002589744 0.003370425 -0.006596107 0.002828911 0.004290734 0.000227077 -0.005945337 0.001314199 0.004750703 -0.000482590 0.001645943 0.001261908 0.000969949 -0.000335122 0.005199233 -0.000627746 0.003330460 -0.003602180 -0.000189821 -0.003587282 0.003276894 -0.001498089 -0.000263868 -0.004905483 -0.001651252 -0.004498853 -0.001945911 -0.001639465 0.000707371 -0.000216149 0.000317268 0.000777435 -0.000333181 -0.000605417 0.001785641 0.000708577 0.000261298 -0.001206700 0.000538365 -0.000229851 0.000343395 -0.001432383 -0.000919708 -0.000021713 0.001980504 -0.000772015 -0.001444740 -0.001280483 0.001571969 0.000525828 -0.000009353 -0.000297372 0.001733481 0.000352441 0.000097951 -0.001553137 -0.001167300 -0.000353279 0.000618903 0.001675135 0.000202452 -0.000412136 0.000333517 -0.000910199 -0.000231958 0.000503278 -0.001173360 0.000416910 0.000895482 0.001242574 -0.000857475 0.001077158 0.000229855 0.000668896 -0.002337790 0.000022530 0.000639417 -0.000986868 0.001663794 -0.001115265 0.000248105 0.001202006 0.000563390 0.000641450 0.000277555 0.001139727 -0.000310606 0.000044274 -0.001270439 0.000895138 -0.000569447 -0.000099848 -0.001505133 -0.000501726 -0.001344732 -0.000566023 0.015775614 0.002943791 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1113.91802917377 -1113.91802995877 -0.000000784999 -1113.91802996295 -0.000000004179 -1113.91802996985 -0.000000006900 -1113.91802997004 -0.000000000196 -1113.91802997012 -0.000000000081 -1113.91802997015 -0.000000000027 -1113.91802997 7 1.110001025881e+03 -5.686132957329e+03 1.924438745848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246085671 LenY= 4245771511 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) PT248571S 2022-11-15T18:49:14.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.280753 -0.394349 0.402239 -0.413869 0.516732 -0.634995 -0.734892 -0.609245 -0.245637 -0.287662 -0.542093 -0.749160 1.242591 -0.267545 -0.817559 -0.254777 -0.251403 -0.160071 0.183480 0.157848 0.168849 0.163836 0.181709 0.158333 0.150892 0.149028 0.161325 0.152224 0.163948 0.200017 0.196825 0.153894 0.158262 0.163074 0.235455 0.226828 0.155328 0.158511 0.160336 0.161069 0.159873 -0.00000 -88.85365 -19.10526 -14.35063 -10.29955 -10.20537 -10.20400 -10.20226 -10.18709 -10.17469 -10.17400 -10.17384 -10.17341 -10.17309 -10.16976 -10.15642 -10.15360 -10.14990 -10.14661 -7.94021 -5.90392 -5.90017 -5.89431 -1.05488 -0.94607 -0.86430 -0.81154 -0.79873 -0.75720 -0.74890 -0.74771 -0.73111 -0.67922 -0.66769 -0.64222 -0.62838 -0.60828 -0.58769 -0.56571 -0.53588 -0.51483 -0.49476 -0.48860 -0.46835 -0.46517 -0.45552 -0.44526 -0.43775 -0.43245 -0.42321 -0.41945 -0.41401 -0.40719 -0.40548 -0.39610 -0.38324 -0.38175 -0.37863 -0.37204 -0.36350 -0.35809 -0.35421 -0.34648 -0.34487 -0.33721 -0.33159 -0.32602 -0.31855 -0.27524 -0.26149 -0.25713 -0.25308 -0.23974 -0.02654 -0.01522 -0.00720 0.00665 0.01200 0.01755 0.02038 0.02633 0.03273 0.03401 0.03907 0.04258 0.04365 0.05339 0.05615 0.05930 0.06222 0.06451 0.06596 0.07161 0.07770 0.07911 0.08549 0.08684 0.08865 0.09517 0.09686 0.09985 0.10397 0.10956 0.11117 0.11412 0.11810 0.12085 0.12464 0.12676 0.13377 0.13959 0.14010 0.14444 0.14488 0.15151 0.15464 0.15952 0.16324 0.16447 0.16968 0.17237 0.17671 0.17763 0.17948 0.17985 0.18623 0.18780 0.19156 0.19495 0.19706 0.19922 0.20206 0.20406 0.20749 0.20963 0.21243 0.21311 0.21920 0.22029 0.22454 0.22573 0.23104 0.23251 0.23484 0.23535 0.23928 0.24193 0.24516 0.24626 0.25103 0.25481 0.25550 0.26266 0.26491 0.26724 0.26975 0.27667 0.27870 0.27980 0.28603 0.28866 0.28945 0.29453 0.29860 0.30202 0.30599 0.30881 0.31717 0.32023 0.32362 0.33025 0.33066 0.33606 0.33968 0.34273 0.34678 0.34923 0.35521 0.35969 0.36776 0.37121 0.38194 0.39523 0.39754 0.40647 0.41353 0.41576 0.42491 0.43360 0.43812 0.44490 0.44499 0.45728 0.47181 0.47331 0.48855 0.49526 0.51511 0.51559 0.52827 0.53440 0.54080 0.54093 0.54909 0.56011 0.56070 0.57302 0.57870 0.58126 0.58801 0.59227 0.59864 0.60200 0.60662 0.60944 0.61786 0.62533 0.63157 0.63949 0.64419 0.65649 0.65869 0.66840 0.67240 0.67758 0.67961 0.68667 0.69471 0.69818 0.70174 0.70630 0.71037 0.71228 0.71413 0.71964 0.72154 0.73208 0.73333 0.73745 0.73845 0.74416 0.75010 0.75744 0.76194 0.76658 0.77281 0.77923 0.78464 0.79030 0.80010 0.80133 0.81161 0.81967 0.82133 0.83375 0.83668 0.84611 0.85177 0.85965 0.87101 0.87474 0.88399 0.88604 0.89197 0.90495 0.90759 0.93686 0.94303 0.95077 0.97069 0.98149 0.98672 1.00780 1.01072 1.02426 1.03363 1.03571 1.04045 1.04961 1.05676 1.07729 1.08660 1.10091 1.10830 1.11134 1.12100 1.12967 1.14047 1.14857 1.15924 1.16334 1.17646 1.21223 1.22730 1.24691 1.27271 1.28529 1.30213 1.30809 1.31820 1.33152 1.33683 1.37574 1.38613 1.40437 1.40674 1.43492 1.44184 1.44831 1.46617 1.48118 1.48706 1.49278 1.50171 1.50805 1.52287 1.53004 1.54008 1.54633 1.54916 1.55466 1.56499 1.56973 1.57241 1.57679 1.58693 1.59646 1.60234 1.60688 1.61286 1.62440 1.62965 1.63748 1.64329 1.64955 1.65116 1.66091 1.66456 1.66812 1.67587 1.68189 1.69385 1.69435 1.70590 1.72480 1.73616 1.74050 1.75330 1.76828 1.77009 1.78087 1.78885 1.79092 1.79697 1.80431 1.80857 1.82004 1.82550 1.83933 1.84658 1.85076 1.86006 1.87004 1.87710 1.89589 1.90659 1.91370 1.91525 1.92260 1.93386 1.94220 1.95235 1.95524 1.96064 1.97067 1.98077 2.00426 2.01297 2.01508 2.04479 2.05316 2.06067 2.08258 2.08946 2.09453 2.10726 2.11424 2.12556 2.13253 2.15419 2.18832 2.19400 2.20612 2.21101 2.22346 2.23543 2.24656 2.26398 2.29956 2.31483 2.32529 2.33631 2.35152 2.37342 2.38156 2.38485 2.39194 2.42085 2.42397 2.43064 2.43911 2.45685 2.46622 2.48519 2.49300 2.51488 2.52027 2.52135 2.52404 2.53472 2.54391 2.55946 2.56709 2.57613 2.59090 2.59695 2.60718 2.61950 2.63239 2.64217 2.64701 2.65501 2.66044 2.66913 2.68439 2.69834 2.71093 2.71633 2.72311 2.73280 2.73452 2.74186 2.74650 2.76122 2.77614 2.78107 2.79022 2.79604 2.79736 2.80576 2.81850 2.83777 2.84174 2.85700 2.86526 2.86986 2.89241 2.89818 2.91456 2.92910 2.93341 2.94032 2.95322 2.95824 2.96241 2.97643 2.99932 3.00436 3.02121 3.03355 3.06313 3.09826 3.11530 3.15593 3.17625 3.18543 3.19851 3.24980 3.28332 3.30727 3.33774 3.34882 3.37680 3.40101 3.46911 3.49806 3.51705 3.52250 3.55253 3.63030 3.66143 3.69105 3.70862 3.79091 3.79771 3.81222 3.81701 3.82226 3.82994 3.83693 3.85779 3.86324 3.88209 3.98978 3.99568 4.01976 4.03851 4.06481 4.15465 4.15891 4.17616 4.25853 4.29637 4.31042 4.36009 4.84645 4.86933 4.90807 5.13961 5.27016 5.78376 8.00825 17.38825 17.52694 17.55905 23.64298 23.80262 23.86121 23.87464 23.88397 23.91292 23.96735 23.97337 23.98622 23.99924 24.01393 24.01732 24.07686 24.09949 24.19417 35.55780 50.01964 189.19287 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 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.256015 -0.396131 0.379964 -0.437051 0.564102 -0.636012 -0.735160 -0.653343 -0.220575 -0.239879 -0.547108 -0.737373 1.277859 -0.270190 -0.880345 -0.244877 -0.263482 -0.170332 0.184753 0.158516 0.169649 0.165899 0.183339 0.160410 0.151797 0.151103 0.166649 0.152994 0.167232 0.198720 0.198563 0.153812 0.159073 0.163847 0.235946 0.227178 0.156833 0.161041 0.162030 0.163055 0.161477 -0.00000 8.59670138e-01 3.11933976e-01 1.63703200e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1851 0.7929 4.1609 4.7662 -108.7419 -114.9874 -119.9522 1.6747 2.4866 -2.2132 5.8186 -0.4269 -5.3917 1.6747 2.4866 -2.2132 63.7571 9.4978 19.5033 -16.2845 -1.1989 11.9104 -6.4547 1.7597 1.6128 -7.1368 -4483.8593 -2260.5695 -794.2670 2.9777 -33.2904 -11.5801 2.1398 3.4983 -13.2892 -1014.3833 -796.3211 -493.0851 7.1884 9.2574 -10.9162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1113.91803 7.703E-9 2.61E-6 4.4266454,-0.396095,-4.0305504,-0.9142523,-1.8557503,-1.6849585 C01 [X(C15H23N1O1S1)] 0.8585264 -0.223139 -1.6520747 0.000002075 -0.000001099 -0.000005793 -0.000004642 0.000002604 -0.000001382 -0.000002781 0.000001394 0.000002893 -0.000001260 0.000005504 0.000001554 0.000000392 -0.000002201 0.000002988 0.000001533 0.000001730 0.000002757 0.000002739 0.000000671 0.000005506 0.000000865 0.000000570 0.000002743 -0.000000243 -0.000003099 -0.000004038 0.000000724 0.000003171 -0.000002763 -0.000000014 0.000000576 -0.000003339 -0.000003425 -0.000000390 -0.000002452 -0.000000192 -0.000000466 -0.000002273 -0.000001491 -0.000000493 -0.000001490 -0.000000694 -0.000003134 -0.000003048 0.000000301 -0.000000262 0.000000792 0.000001562 -0.000003313 -0.000002704 0.000002580 -0.000004387 0.000000325 -0.000000456 0.000002960 0.000001329 0.000001507 -0.000001083 0.000003743 -0.000001835 0.000004048 0.000000916 -0.000000257 0.000004711 0.000003330 0.000000095 0.000001900 0.000001862 0.000000527 0.000002971 0.000005654 0.000002110 0.000000595 0.000006596 0.000000556 0.000001871 0.000005802 0.000000883 -0.000001161 0.000001135 0.000002238 -0.000001325 0.000003946 0.000001102 0.000000702 0.000002556 0.000000091 -0.000000436 0.000000015 -0.000000117 -0.000001050 -0.000001386 -0.000002494 0.000000152 -0.000004131 -0.000001570 0.000001245 -0.000001896 -0.000000697 -0.000001751 -0.000003141 -0.000002012 -0.000000860 -0.000006938 -0.000002591 0.000001497 -0.000004660 -0.000000103 0.000002013 -0.000001255 0.000000783 -0.000004131 -0.000004666 0.000000863 -0.000000312 0.000001262 0.000001892 -0.000006169 -0.000001713 0.000001454 -0.000003761 0.000001360 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.475,2.2806,.2273;.3246,.3722,1.8902;1.6717,.632,.0574;2.509,-.5414,.436;2.1608,-1.7724,-.4419;3.9943,-.1721,.4154;2.8887,-3.0232,.0715;.6488,-2.0312,-.4961;1.9233,1.2625,-1.253;.6066,.9327,.8284;2.6637,2.5962,-1.1691;-2.0652,1.6999,.9711;-2.5466,.3995,.3832;-2.5842,-.7598,1.1633;-2.9386,.3228,-.9599;-2.9944,-1.975,.6125;-3.348,-.8881,-1.5118;-3.372,-2.0442,-.7273;2.2316,-.7795,1.462;2.5128,-1.5722,-1.4612;4.1732,.729,1.0057;4.5852,-.9784,.8521;4.3603,.0001,-.6003;2.621,-3.2252,1.1146;2.6015,-3.8959,-.5217;3.9748,-2.9276,.0123;.098,-1.1866,-.917;.4385,-2.9056,-1.1182;.2506,-2.2271,.5036;2.5081,.5567,-1.8407;.972,1.3839,-1.7732;2.0998,3.337,-.5972;3.6419,2.4752,-.6996;2.8125,2.9918,-2.1778;-2.7531,2.5189,.7499;-1.9397,1.6341,2.0502;-2.2781,-.7131,2.202;-2.9107,1.2156,-1.5758;-3.0092,-2.8669,1.2291;-3.6464,-.9322,-2.5535;-3.684,-2.9887,-1.1586; Gaussian 16 GINC-CIBELES2-323 APULGAR Optimization esprocarb CONF22 water EM64L-G16RevC.01 117 C1[X(C15H23NOS)] 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 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.475,2.2806,.2273;.3246,.3722,1.8902;1.6717,.632,.0574;2.509,-.5414,.436;2.1608,-1.7724,-.4419;3.9943,-.1721,.4154;2.8887,-3.0232,.0715;.6488,-2.0312,-.4961;1.9233,1.2625,-1.253;.6066,.9327,.8284;2.6637,2.5962,-1.1691;-2.0652,1.6999,.9711;-2.5466,.3995,.3832;-2.5842,-.7598,1.1633;-2.9386,.3228,-.9599;-2.9944,-1.975,.6125;-3.348,-.8881,-1.5118;-3.372,-2.0442,-.7273;2.2316,-.7795,1.462;2.5128,-1.5722,-1.4612;4.1732,.729,1.0057;4.5852,-.9784,.8521;4.3603,.0001,-.6003;2.621,-3.2252,1.1146;2.6015,-3.8959,-.5217;3.9748,-2.9276,.0123;.098,-1.1866,-.917;.4385,-2.9056,-1.1182;.2506,-2.2271,.5036;2.5081,.5567,-1.8407;.972,1.3839,-1.7732;2.0998,3.337,-.5972;3.6419,2.4752,-.6996;2.8125,2.9918,-2.1778;-2.7531,2.5189,.7499;-1.9397,1.6341,2.0502;-2.2781,-.7131,2.202;-2.9107,1.2156,-1.5758;-3.0092,-2.8669,1.2291;-3.6464,-.9322,-2.5535;-3.684,-2.9887,-1.1586; Optimization esprocarb CONF22 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/15_herbicides/esprocarb/water/CONF22/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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 10 12 10 4 9 10 5 6 19 7 8 20 21 22 23 24 25 26 27 28 29 11 30 31 32 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.8298 1.8491 1.2333 1.4903 1.4759 1.3488 1.5516 1.5306 1.0892 1.5356 1.5349 1.0967 1.092 1.0909 1.0932 1.0957 1.0937 1.0919 1.0926 1.0936 1.0938 1.5277 1.0888 1.091 1.0927 1.0917 1.0937 1.5061 1.0922 1.0884 1.3979 1.4012 1.3958 1.0838 1.3923 1.085 1.3937 1.0844 1.3974 1.0844 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A72 A73 10 4 4 9 3 3 3 5 5 6 4 4 4 7 7 8 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 3 3 3 11 11 30 1 1 2 9 9 9 32 32 33 1 1 1 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 10 10 5 6 19 6 19 19 7 8 20 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 2 3 3 32 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 98.3289 117.7838 118.294 123.1526 110.781 110.6003 105.5639 113.6764 107.6007 108.2134 110.5273 112.0153 107.9981 109.9641 107.8925 108.3092 110.5323 109.9957 112.0478 107.7455 108.5057 107.8772 110.652 110.1346 112.4673 107.7584 108.1019 107.5576 112.3215 110.1405 110.8863 107.5823 107.8813 107.8603 114.0021 107.0896 108.8016 109.5852 110.5892 106.4462 118.8464 116.311 124.8422 111.7469 111.1692 109.3304 108.2087 107.9181 108.3537 112.8913 102.9826 108.58 111.5365 111.8169 108.5938 120.4524 120.7185 118.8166 120.6435 119.4338 119.9173 120.6542 119.4688 119.8733 120.1442 119.7125 120.1409 120.131 119.8094 120.0595 119.6063 120.2415 120.1521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 12 12 10 10 10 9 9 9 10 10 10 4 4 4 10 10 10 4 4 9 9 3 3 3 6 6 6 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 8 8 8 20 20 20 4 4 4 7 7 7 20 20 20 3 3 3 30 30 30 31 31 31 1 1 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 12 12 12 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 3 13 35 36 5 6 19 5 6 19 11 30 31 11 30 31 1 2 1 2 7 8 20 7 8 20 7 8 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 -29.3362 150.8775 -65.6924 173.8916 58.8857 -69.4322 57.5448 174.3727 100.8429 -132.1801 -15.3523 -105.1637 16.221 130.9016 85.0696 -153.5457 -38.8651 -174.3109 5.9173 -4.5933 175.6348 -172.5259 -49.525 69.6611 62.2124 -174.7868 -55.6006 -57.5989 65.4019 -175.4119 51.6643 170.5215 -69.4906 177.0224 -64.1204 55.8675 -63.5143 55.3429 175.3308 58.2461 177.2818 -62.7639 -65.9395 53.0961 173.0505 176.1238 -64.8405 55.1138 60.3275 -179.7791 -60.4651 -176.3538 -56.4604 62.8537 -58.6753 61.2181 -179.4679 -60.8155 60.1982 179.7815 179.1937 -59.7926 59.7907 62.1505 -176.8358 -57.2525 113.05 -65.6522 -131.5586 49.7391 -9.741 171.5567 -178.2133 0.9453 0.5134 179.672 178.2 -1.0955 -0.5231 -179.8186 0.0123 179.4433 -179.1423 0.2888 0.0073 -179.8666 179.3 -0.5739 -0.5341 179.5523 -179.9627 0.1237 0.5244 -179.562 -179.602 0.3116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00160 0.00203 0.00268 0.00327 0.00402 0.00612 0.00746 0.00953 0.01179 0.01695 0.01710 0.01780 0.01828 0.02106 0.02317 0.02451 0.02599 0.02856 0.02899 0.03142 0.03852 0.04023 0.04244 0.04348 0.04359 0.04401 0.04487 0.04496 0.04519 0.04527 0.04576 0.04709 0.04853 0.05042 0.05219 0.05483 0.05932 0.06787 0.08009 0.08429 0.09112 0.10696 0.11344 0.11799 0.11809 0.12105 0.12107 0.12190 0.12206 0.12314 0.12602 0.12672 0.12992 0.13076 0.13623 0.13988 0.14155 0.14717 0.14961 0.15094 0.16254 0.17005 0.17617 0.18130 0.18717 0.19258 0.19351 0.19808 0.19988 0.20191 0.22676 0.22694 0.24130 0.24893 0.26648 0.28200 0.28543 0.28733 0.29401 0.30074 0.31009 0.31581 0.32125 0.32786 0.32925 0.33146 0.33206 0.33274 0.33369 0.33401 0.33540 0.33622 0.33746 0.33861 0.34184 0.34248 0.34352 0.34627 0.34783 0.34915 0.35211 0.35349 0.35572 0.35614 0.35727 0.35851 0.37252 0.40670 0.41248 0.45941 0.46054 0.46614 0.50066 0.53510 0.55184 0.71632 Angle between quadratic step and forces= 77.92 degrees. 1 2 0.00015363 0.00000001 0.00000000 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 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 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.45780 3.49436 2.33054 2.81634 2.78898 2.54886 2.93212 2.89237 2.05832 2.90179 2.90056 2.07248 2.06367 2.06141 2.06588 2.07062 2.06671 2.06342 2.06466 2.06652 2.06706 2.88699 2.05757 2.06165 2.06488 2.06300 2.06688 2.84616 2.06388 2.05675 2.64167 2.64784 2.63772 2.04817 2.63114 2.05040 2.63367 2.04913 2.64069 2.04927 2.04893 1.71616 2.05572 2.06462 2.14942 1.93349 1.93034 1.84244 1.98403 1.87799 1.88868 1.92907 1.95504 1.88492 1.91924 1.88308 1.89035 1.92915 1.91979 1.95560 1.88051 1.89378 1.88281 1.93124 1.92221 1.96292 1.88074 1.88673 1.87723 1.96038 1.92231 1.93533 1.87766 1.88288 1.88252 1.98971 1.86907 1.89895 1.91262 1.93015 1.85784 2.07426 2.03001 2.17891 1.95035 1.94027 1.90818 1.88860 1.88353 1.89113 1.97032 1.79739 1.89508 1.94668 1.95157 1.89532 2.10229 2.10694 2.07374 2.10563 2.08451 2.09295 2.10581 2.08512 2.09218 2.09691 2.08938 2.09685 2.09668 2.09107 2.09543 2.08752 2.09861 2.09705 -0.51201 2.63331 -1.14655 3.03498 1.02775 -1.21182 1.00435 3.04338 1.76004 -2.30698 -0.26795 -1.83545 0.28311 2.28466 1.48474 -2.67988 -0.67832 -3.04230 0.10328 -0.08017 3.06541 -3.01114 -0.86438 1.21582 1.08581 -3.05060 -0.97041 -1.00529 1.14148 -3.06152 0.90171 2.97616 -1.21284 3.08962 -1.11911 0.97507 -1.10853 0.96592 3.06010 1.01659 3.09415 -1.09544 -1.15086 0.92670 3.02030 3.07394 -1.13168 0.96192 1.05291 -3.13774 -1.05531 -3.07795 -0.98542 1.09700 -1.02408 1.06846 -3.13231 -1.06143 1.05066 3.13778 3.12752 -1.04358 1.04354 1.08473 -3.08637 -0.99924 1.97310 -1.14585 -2.29613 0.86811 -0.17001 2.99423 -3.11041 0.01650 0.00896 3.13587 3.11018 -0.01912 -0.00913 -3.13843 0.00021 3.13188 -3.12662 0.00504 0.00013 -3.13926 3.12938 -0.01002 -0.00932 3.13378 -3.14094 0.00216 0.00915 -3.13395 -3.13465 0.00544 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 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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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00004 0.00009 0.00010 0.00009 -0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00000 0.00002 0.00003 0.00005 0.00002 -0.00000 -0.00003 -0.00005 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 0.00002 0.00003 0.00003 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 0.00009 0.00009 0.00008 0.00008 0.00009 0.00008 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 3.45779 3.49437 2.33054 2.81634 2.78899 2.54886 2.93213 2.89238 2.05832 2.90179 2.90056 2.07248 2.06367 2.06141 2.06589 2.07062 2.06671 2.06341 2.06466 2.06652 2.06705 2.88699 2.05757 2.06165 2.06489 2.06300 2.06688 2.84616 2.06388 2.05674 2.64167 2.64784 2.63771 2.04817 2.63114 2.05040 2.63367 2.04913 2.64070 2.04927 2.04893 1.71615 2.05571 2.06462 2.14941 1.93350 1.93034 1.84244 1.98403 1.87798 1.88868 1.92907 1.95503 1.88492 1.91924 1.88308 1.89035 1.92915 1.91979 1.95560 1.88052 1.89378 1.88281 1.93124 1.92221 1.96293 1.88074 1.88674 1.87723 1.96038 1.92231 1.93533 1.87767 1.88289 1.88252 1.98971 1.86907 1.89894 1.91263 1.93014 1.85785 2.07425 2.03001 2.17891 1.95034 1.94027 1.90818 1.88860 1.88353 1.89113 1.97033 1.79738 1.89508 1.94667 1.95157 1.89533 2.10229 2.10694 2.07374 2.10563 2.08451 2.09295 2.10581 2.08512 2.09218 2.09691 2.08938 2.09685 2.09668 2.09107 2.09543 2.08752 2.09861 2.09705 -0.51203 2.63327 -1.14646 3.03508 1.02784 -1.21182 1.00435 3.04338 1.75999 -2.30702 -0.26799 -1.83548 0.28309 2.28466 1.48477 -2.67984 -0.67828 -3.04228 0.10328 -0.08020 3.06535 -3.01109 -0.86431 1.21588 1.08587 -3.05055 -0.97036 -1.00523 1.14154 -3.06145 0.90174 2.97619 -1.21281 3.08966 -1.11908 0.97511 -1.10851 0.96594 3.06013 1.01660 3.09416 -1.09543 -1.15085 0.92671 3.02031 3.07396 -1.13167 0.96193 1.05290 -3.13775 -1.05533 -3.07796 -0.98543 1.09699 -1.02409 1.06845 -3.13232 -1.06147 1.05062 3.13775 3.12748 -1.04363 1.04350 1.08468 -3.08642 -0.99929 1.97319 -1.14576 -2.29605 0.86819 -0.16993 2.99431 -3.11043 0.01646 0.00895 3.13583 3.11019 -0.01909 -0.00912 -3.13840 0.00022 3.13187 -3.12660 0.00505 0.00013 -3.13926 3.12936 -0.01003 -0.00932 3.13379 -3.14092 0.00219 0.00914 -3.13397 -3.13466 0.00542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000878 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.794711e-10 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 10 12 10 4 9 10 5 6 19 7 8 20 21 22 23 24 25 26 27 28 29 11 30 31 32 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.8298 1.8491 1.2333 1.4903 1.4759 1.3488 1.5516 1.5306 1.0892 1.5356 1.5349 1.0967 1.092 1.0909 1.0932 1.0957 1.0937 1.0919 1.0926 1.0936 1.0938 1.5277 1.0888 1.091 1.0927 1.0917 1.0937 1.5061 1.0922 1.0884 1.3979 1.4012 1.3958 1.0838 1.3923 1.085 1.3937 1.0844 1.3974 1.0844 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 10 4 4 9 3 3 3 5 5 6 4 4 4 7 7 8 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 3 3 3 11 11 30 1 1 2 9 9 9 32 32 33 1 1 1 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 10 10 5 6 19 6 19 19 7 8 20 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 2 3 3 32 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 98.3289 117.7838 118.294 123.1526 110.781 110.6003 105.5639 113.6764 107.6007 108.2134 110.5273 112.0153 107.9981 109.9641 107.8925 108.3092 110.5323 109.9957 112.0478 107.7455 108.5057 107.8772 110.652 110.1346 112.4673 107.7584 108.1019 107.5576 112.3215 110.1405 110.8863 107.5823 107.8813 107.8603 114.0021 107.0896 108.8016 109.5852 110.5892 106.4462 118.8464 116.311 124.8422 111.7469 111.1692 109.3304 108.2087 107.9181 108.3537 112.8913 102.9826 108.58 111.5365 111.8169 108.5938 120.4524 120.7185 118.8166 120.6435 119.4338 119.9173 120.6542 119.4688 119.8733 120.1442 119.7125 120.1409 120.131 119.8094 120.0595 119.6063 120.2415 120.1521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 10 10 10 9 9 9 10 10 10 4 4 4 10 10 10 4 4 9 9 3 3 3 6 6 6 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 8 8 8 20 20 20 4 4 4 7 7 7 20 20 20 3 3 3 30 30 30 31 31 31 1 1 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 12 12 12 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 3 13 35 36 5 6 19 5 6 19 11 30 31 11 30 31 1 2 1 2 7 8 20 7 8 20 7 8 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 -29.3362 150.8775 -65.6924 173.8916 58.8857 -69.4322 57.5448 174.3727 100.8429 -132.1801 -15.3523 -105.1637 16.221 130.9016 85.0696 -153.5457 -38.8651 -174.3109 5.9173 -4.5933 175.6348 -172.5259 -49.525 69.6611 62.2124 -174.7868 -55.6006 -57.5989 65.4019 -175.4119 51.6643 170.5215 -69.4906 177.0224 -64.1204 55.8675 -63.5143 55.3429 175.3308 58.2461 177.2818 -62.7639 -65.9395 53.0961 173.0505 176.1238 -64.8405 55.1138 60.3275 -179.7791 -60.4651 -176.3538 -56.4604 62.8537 -58.6753 61.2181 -179.4679 -60.8155 60.1982 179.7815 179.1937 -59.7926 59.7907 62.1505 -176.8358 -57.2525 113.05 -65.6522 -131.5586 49.7391 -9.741 171.5567 -178.2133 0.9453 0.5134 179.672 178.2 -1.0955 -0.5231 -179.8186 0.0123 179.4433 -179.1423 0.2888 0.0073 -179.8666 179.3 -0.5739 -0.5341 179.5523 -179.9627 0.1237 0.5244 -179.562 -179.602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 560 A 542 A 542 846 560 72 72 1537.8126190139 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 -0.0483910137 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.654537 0.000000 2.712060 2.289305 0.000000 4.112372 2.778626 1.490346 0.000000 4.880766 3.661875 2.503898 1.551609 0.000000 5.101556 3.992175 2.483744 1.530578 2.580214 0.000000 6.282428 4.627173 3.852444 2.537000 1.535561 3.077137 0.000000 4.514191 3.402319 2.906082 2.559088 1.534911 3.934345 2.514632 0.000000 2.996586 3.637004 1.475866 2.539664 3.150369 3.021741 4.588389 3.611878 0.000000 1.829791 1.233270 1.348801 2.438448 3.368459 3.587137 4.629218 3.246637 2.484894 0.000000 3.449781 4.447037 2.519215 3.527645 4.457116 3.456077 5.759023 5.091683 1.527729 3.314940 0.000000 1.849134 2.884248 3.992500 5.121869 5.649121 6.366395 6.903507 4.841478 4.587612 2.783464 5.267506 0.000000 2.802564 3.242801 4.237275 5.142726 5.249515 6.565898 6.430766 4.110018 4.837540 3.228806 5.863650 1.506124 0.000000 3.816991 3.204900 4.612307 5.149583 5.110502 6.646925 6.022301 3.850028 5.499667 3.627429 6.651619 2.521255 1.397913 0.000000 3.363236 4.332849 4.731319 5.689620 5.537282 7.085249 6.798288 4.315764 4.960496 4.017214 6.049597 2.527393 1.401176 2.409500 0.000000 4.960471 4.261234 5.373787 5.689882 5.265842 7.220198 6.000245 3.808603 6.176217 4.633435 7.488961 3.807508 2.427249 1.395819 2.784882 0.000000 4.617263 5.162372 5.474551 6.182152 5.680933 7.624664 6.779522 4.279335 5.698957 4.942728 6.956871 3.808968 2.427194 2.785025 1.392340 2.412331 0.000000 5.292205 5.133702 5.763390 6.180466 5.546776 7.685832 6.386935 4.027457 6.265015 5.206811 7.626130 4.313967 2.808202 2.417527 2.417576 1.393676 1.397395 0.000000 4.267882 2.268563 2.068487 1.089218 2.148478 2.138040 2.720195 2.811846 3.411221 2.444136 4.301690 4.985132 5.038417 4.825170 5.814793 5.427965 6.323599 6.147609 0.000000 5.159628 4.449712 2.805695 2.159130 1.096710 2.770628 2.143717 2.148572 2.902829 3.892290 4.181310 6.130313 5.734692 5.790289 5.793077 5.898457 5.900770 5.949109 3.041780 0.000000 4.961757 3.964925 2.676916 2.169727 3.521702 1.092047 4.074468 4.721794 3.232442 3.576779 3.239531 6.313591 6.756591 6.921269 7.389550 7.670776 8.094492 8.223331 2.500656 3.760041 0.000000 6.051216 4.588468 3.422438 2.162058 2.860516 1.090854 2.769143 4.291959 4.066821 4.413842 4.533743 7.170466 7.278803 7.179494 7.847500 7.648598 8.278358 8.182089 2.439418 3.162020 1.763150 0.000000 5.409774 4.756776 2.839047 2.189523 2.829203 1.093219 3.428766 4.232233 2.821153 4.123210 3.153039 6.829767 6.987973 7.205129 7.314830 7.711254 7.812615 7.998933 3.064600 2.574172 1.773569 1.765576 0.000000 6.378639 4.337802 4.110574 2.770594 2.178394 3.419944 1.095723 2.812428 5.121747 4.629042 6.253449 6.799898 6.354385 5.759798 6.913845 5.774818 6.927442 6.379932 2.500792 3.062462 4.249341 2.995809 4.045751 0.000000 6.940898 5.405427 4.658558 3.489849 2.170301 4.084671 1.093657 2.700218 5.254010 5.396132 6.524610 7.437809 6.765608 6.290226 6.977330 6.024246 6.739776 6.257358 3.712726 2.508041 5.117926 3.786012 4.275291 1.768529 0.000000 6.853663 5.266773 4.239923 2.832345 2.198122 2.784835 1.091913 3.482034 4.833947 5.187743 5.798851 7.669124 7.330520 7.003245 7.701024 7.059635 7.752834 7.436623 3.123249 2.479089 3.794311 2.208360 3.015779 1.770979 1.763191 0.000000 3.695877 3.218900 2.594862 2.838973 2.196254 4.240862 3.483911 1.092573 3.072895 2.792204 4.577755 4.071464 3.346726 3.421188 3.391384 3.538979 3.509725 3.579467 3.221429 2.505131 4.896222 4.827743 4.435657 3.827331 3.709999 4.350172 0.000000 5.435265 4.450566 3.926540 3.506049 2.169725 4.739957 2.726267 1.093553 4.426755 4.306992 5.934982 5.643156 4.699934 4.352819 4.674723 3.955597 4.308507 3.926204 3.793854 2.489617 5.627538 4.979026 4.908298 3.138586 2.452579 3.712687 1.763917 0.000000 4.574144 2.946955 3.223849 2.819014 2.179352 4.271492 2.789256 1.093839 4.249862 3.196348 5.646712 4.582960 3.839069 3.259549 4.337662 3.256671 4.336514 3.830410 2.634114 3.067037 4.937318 4.524256 4.802930 2.643514 3.059915 3.821221 1.767513 1.768069 0.000000 4.018357 4.326755 2.075613 2.527687 2.738955 2.798213 4.076369 3.458632 1.088820 3.298650 2.152828 5.488934 5.524528 6.057177 5.522388 6.534963 6.040621 6.525315 3.573515 2.162490 3.302186 3.731231 2.297656 4.801008 4.644864 4.210174 3.114617 4.097930 4.282758 0.000000 2.626740 3.855223 2.099115 3.309041 3.625964 4.042946 5.147708 3.660378 1.090980 2.665594 2.167129 4.105582 4.242602 5.085839 4.132801 5.718974 4.887994 5.631702 4.090694 3.348132 4.289392 5.052506 3.843344 5.683559 5.665568 5.549261 2.846869 4.371951 4.329455 1.745961 0.000000 2.902640 4.257697 2.815851 4.034448 5.112125 4.114437 6.443707 5.561778 2.182872 3.169026 1.092690 4.742048 5.583830 6.467137 5.882360 7.458707 6.954600 7.675595 4.604716 5.001750 3.697291 5.186580 4.030526 6.801836 7.250751 6.567549 4.957096 6.480913 5.965835 3.072984 2.543548 0.000000 4.224395 4.704585 2.802113 3.416468 4.505725 2.894068 5.602961 5.413589 2.174929 3.731864 1.091691 5.996923 6.616484 7.259477 6.928373 8.097287 7.799289 8.343812 4.153813 4.270342 2.497913 3.901907 2.579171 6.068592 6.457930 5.459617 5.100443 6.276106 5.921136 2.503588 3.077587 1.769537 0.000000 4.134954 5.440602 3.444798 4.405407 5.112301 4.258196 6.422235 5.721910 2.153242 4.259499 1.093745 5.947835 6.480631 7.373113 6.456117 8.134838 7.310827 8.106349 5.273413 4.629653 4.136072 5.299609 3.719569 7.037646 7.087215 6.417743 5.139777 6.445033 6.402418 2.477098 2.477173 1.767944 1.772012 0.000000 2.349363 3.921830 4.859917 6.095371 6.631849 7.271887 7.937543 5.816248 5.240076 3.716135 5.747183 1.092157 2.160763 3.309020 2.789338 4.502491 4.132427 4.835986 6.019463 7.025315 7.158353 8.129681 7.665975 7.874580 8.452179 8.687527 4.963711 6.565203 5.622088 6.183948 4.640083 5.102376 6.557294 6.306385 0.000000 2.426189 2.597097 4.244690 5.208554 5.884567 6.414563 6.994166 5.159263 5.096243 2.910023 5.699184 1.088383 2.161343 2.633005 3.431854 4.025521 4.586147 4.826514 4.854990 6.514135 6.267118 7.129809 7.027382 6.729626 7.603833 7.742278 4.573046 6.025236 4.700857 6.006865 4.812363 5.121133 6.278725 6.504056 1.770713 0.000000 4.014084 2.837159 4.691438 5.105408 5.274126 6.544279 6.047489 4.193364 5.787214 3.594010 6.836450 2.717146 2.148953 1.083846 3.392142 2.152232 3.868840 3.398383 4.570553 6.091766 6.717868 6.999832 7.240821 5.612056 6.431224 6.985585 3.949497 4.817825 3.401689 6.392473 5.546428 6.588227 7.323269 7.669634 3.574881 2.376236 0.000000 3.212168 4.815789 4.899671 6.042178 5.994453 7.319111 7.369799 4.937361 4.844951 4.269862 5.757209 2.726968 2.153231 3.392954 1.085025 3.869888 2.149610 3.399868 6.297039 6.099097 7.555287 8.179033 7.436143 7.586787 7.591048 8.191393 3.906077 5.330240 5.115744 5.465106 3.891339 5.528401 6.729791 6.022602 2.670682 3.777079 4.288601 0.000000 5.824309 4.695040 5.960385 6.040564 5.542503 7.548038 6.012537 4.129903 6.895104 5.260363 8.232776 4.670465 3.405715 2.150469 3.869209 1.084352 3.397533 2.153096 5.646077 6.277454 8.035365 7.834759 8.116374 5.642820 5.967023 7.089543 4.133297 4.171156 3.400342 7.182317 6.552353 8.241715 8.746101 8.934416 5.413115 4.698554 2.473850 4.954208 0.000000 5.302135 6.100543 6.127502 6.854153 6.236016 8.232380 7.346459 4.887681 6.126130 5.744821 7.360977 4.674494 3.406912 3.869442 2.148436 3.396462 1.084428 2.155643 7.120335 6.287966 8.750631 8.908369 8.294058 7.615343 7.207564 8.285442 4.094383 4.758289 5.119558 6.372044 5.225238 7.421094 8.256271 7.566791 4.860094 5.540088 4.953258 2.471877 4.296139 0.000000 6.323298 6.054747 6.578133 6.847320 6.012827 8.328630 6.686898 4.486504 7.037264 6.142852 8.454843 5.398101 3.892430 3.401306 3.400229 2.154073 2.156475 1.084246 6.836884 6.363785 8.957706 8.744306 8.599676 6.706441 6.382512 7.748047 4.196382 4.123538 4.338695 7.167773 6.416834 8.589668 9.150544 8.888720 5.902803 5.891461 4.295221 4.295172 2.484237 2.485203 0.000000 C15H23NOS 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 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4044,-2.3328,-.1541;.2489,-.4089,-1.8625;1.63,-.5428,-.0416;2.3835,.6756,-.4525;1.9639,1.898,.4061;3.8901,.4058,-.4428;2.6017,3.1837,-.1397;.4388,2.0573,.4737;1.9369,-1.1294,1.2774;.5788,-.9284,-.7938;2.7632,-2.4126,1.2099;-2.0376,-1.8732,-.8895;-2.5978,-.5961,-.3206;-2.7206,.5426,-1.1221;-2.9794,-.519,1.0254;-3.2045,1.7386,-.5895;-3.4622,.6728,1.5592;-3.5713,1.8091,.7532;2.0798,.8746,-1.4794;2.3394,1.7416,1.4246;4.1219,-.493,-1.0181;4.4215,1.2406,-.9018;4.2777,.2782,.5714;2.3099,3.3471,-1.1831;2.2637,4.0472,.4403;3.6923,3.1613,-.0919;-.0502,1.1867,.9171;.1777,2.9281,1.0816;.0177,2.2068,-.5247;2.48,-.375,1.8445;1.0015,-1.3031,1.8113;2.2435,-3.2003,.659;3.7261,-2.2365,.7264;2.9488,-2.7776,2.2241;-2.6672,-2.7313,-.6445;-1.9284,-1.8205,-1.9712;-2.4233,.4957,-2.1633;-2.8857,-1.3957,1.6578;-3.2851,2.6152,-1.2227;-3.7516,.7177,2.6033;-3.9405,2.7393,1.1703; 0.5165864 0.2916235 0.2252097 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= 542 RedAO= T EigKep= 1.96D-06 NBF= 542 NBsUse= 542 1.00D-06 EigRej= -1.00D+00 NBFU= 542 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= 559 559 559 559 559 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.91802997021 -1113.91802997 1 1.110001025232e+03 -5.686132953719e+03 1.924438742886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246085671 LenY= 4245771511 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. 12674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 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= 3.38D-14 1.00D-09 XBig12= 2.09D+02 4.56D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 2.96D+01 8.10D-01. 123 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 2.18D-01 4.27D-02. 123 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 6.69D-04 2.85D-03. 123 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 1.40D-06 9.77D-05. 100 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 2.04D-09 3.21D-06. 25 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 2.48D-12 1.11D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.75D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 743 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.951 -10.328 317.427 -1.847 -8.964 298.541 284.129 -10.399 329.107 -1.910 -14.813 318.965 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83490.400S 2022-11-15T19:47:22.000 -88.85365 -19.10526 -14.35063 -10.29955 -10.20537 -10.20400 -10.20226 -10.18709 -10.17469 -10.17400 -10.17384 -10.17341 -10.17309 -10.16976 -10.15642 -10.15360 -10.14990 -10.14661 -7.94021 -5.90392 -5.90017 -5.89431 -1.05488 -0.94607 -0.86430 -0.81154 -0.79873 -0.75720 -0.74890 -0.74771 -0.73111 -0.67922 -0.66769 -0.64222 -0.62838 -0.60828 -0.58769 -0.56571 -0.53588 -0.51483 -0.49476 -0.48860 -0.46835 -0.46517 -0.45552 -0.44526 -0.43775 -0.43245 -0.42321 -0.41945 -0.41401 -0.40719 -0.40548 -0.39610 -0.38324 -0.38175 -0.37863 -0.37204 -0.36350 -0.35809 -0.35421 -0.34648 -0.34487 -0.33721 -0.33159 -0.32602 -0.31855 -0.27524 -0.26149 -0.25713 -0.25308 -0.23974 -0.02654 -0.01522 -0.00720 0.00665 0.01200 0.01755 0.02038 0.02633 0.03273 0.03401 0.03907 0.04258 0.04365 0.05339 0.05615 0.05930 0.06222 0.06451 0.06596 0.07161 0.07770 0.07911 0.08549 0.08684 0.08865 0.09517 0.09686 0.09985 0.10397 0.10956 0.11117 0.11412 0.11810 0.12085 0.12464 0.12676 0.13377 0.13959 0.14010 0.14444 0.14488 0.15151 0.15464 0.15952 0.16324 0.16447 0.16968 0.17237 0.17671 0.17763 0.17948 0.17985 0.18623 0.18780 0.19156 0.19495 0.19706 0.19922 0.20206 0.20406 0.20749 0.20963 0.21243 0.21311 0.21920 0.22029 0.22454 0.22573 0.23104 0.23251 0.23484 0.23535 0.23928 0.24193 0.24516 0.24626 0.25103 0.25481 0.25550 0.26266 0.26491 0.26724 0.26975 0.27667 0.27870 0.27980 0.28603 0.28866 0.28945 0.29453 0.29860 0.30202 0.30599 0.30881 0.31717 0.32023 0.32362 0.33025 0.33066 0.33606 0.33968 0.34273 0.34678 0.34923 0.35521 0.35969 0.36776 0.37121 0.38194 0.39523 0.39755 0.40647 0.41353 0.41576 0.42491 0.43360 0.43812 0.44490 0.44499 0.45728 0.47181 0.47331 0.48855 0.49526 0.51511 0.51559 0.52827 0.53440 0.54080 0.54093 0.54909 0.56011 0.56070 0.57302 0.57870 0.58126 0.58801 0.59227 0.59864 0.60200 0.60662 0.60944 0.61786 0.62533 0.63157 0.63949 0.64419 0.65649 0.65869 0.66840 0.67240 0.67758 0.67961 0.68667 0.69471 0.69818 0.70174 0.70630 0.71037 0.71228 0.71413 0.71964 0.72154 0.73208 0.73333 0.73745 0.73845 0.74416 0.75010 0.75744 0.76194 0.76658 0.77281 0.77923 0.78464 0.79030 0.80010 0.80133 0.81161 0.81967 0.82133 0.83375 0.83668 0.84611 0.85177 0.85965 0.87101 0.87474 0.88399 0.88604 0.89197 0.90495 0.90759 0.93686 0.94303 0.95077 0.97069 0.98149 0.98672 1.00780 1.01072 1.02426 1.03363 1.03571 1.04045 1.04961 1.05676 1.07729 1.08660 1.10091 1.10830 1.11134 1.12100 1.12967 1.14047 1.14857 1.15924 1.16334 1.17646 1.21223 1.22730 1.24691 1.27271 1.28529 1.30213 1.30809 1.31820 1.33152 1.33683 1.37574 1.38613 1.40437 1.40674 1.43492 1.44184 1.44831 1.46617 1.48118 1.48706 1.49278 1.50171 1.50805 1.52287 1.53004 1.54008 1.54633 1.54916 1.55466 1.56499 1.56973 1.57241 1.57679 1.58693 1.59646 1.60234 1.60688 1.61286 1.62440 1.62965 1.63748 1.64329 1.64955 1.65116 1.66091 1.66456 1.66812 1.67587 1.68189 1.69385 1.69435 1.70590 1.72480 1.73616 1.74050 1.75330 1.76828 1.77009 1.78087 1.78885 1.79092 1.79697 1.80431 1.80857 1.82004 1.82550 1.83933 1.84658 1.85076 1.86006 1.87004 1.87710 1.89589 1.90659 1.91370 1.91525 1.92260 1.93386 1.94220 1.95235 1.95524 1.96064 1.97067 1.98077 2.00426 2.01297 2.01508 2.04479 2.05316 2.06067 2.08258 2.08946 2.09453 2.10726 2.11424 2.12556 2.13253 2.15419 2.18832 2.19400 2.20612 2.21101 2.22346 2.23543 2.24656 2.26398 2.29956 2.31483 2.32529 2.33631 2.35152 2.37342 2.38156 2.38485 2.39194 2.42085 2.42397 2.43064 2.43911 2.45685 2.46622 2.48519 2.49300 2.51488 2.52027 2.52135 2.52404 2.53472 2.54391 2.55946 2.56709 2.57613 2.59090 2.59695 2.60718 2.61950 2.63239 2.64217 2.64701 2.65501 2.66044 2.66913 2.68439 2.69834 2.71093 2.71633 2.72311 2.73280 2.73452 2.74186 2.74650 2.76122 2.77614 2.78107 2.79022 2.79604 2.79736 2.80576 2.81850 2.83777 2.84174 2.85700 2.86526 2.86986 2.89241 2.89818 2.91456 2.92910 2.93341 2.94032 2.95322 2.95824 2.96241 2.97643 2.99932 3.00436 3.02121 3.03355 3.06313 3.09826 3.11530 3.15593 3.17625 3.18543 3.19851 3.24980 3.28332 3.30727 3.33774 3.34882 3.37680 3.40101 3.46911 3.49806 3.51705 3.52250 3.55253 3.63030 3.66143 3.69105 3.70862 3.79091 3.79771 3.81222 3.81701 3.82226 3.82994 3.83693 3.85779 3.86324 3.88209 3.98978 3.99568 4.01976 4.03851 4.06481 4.15465 4.15891 4.17616 4.25853 4.29637 4.31042 4.36009 4.84645 4.86933 4.90807 5.13960 5.27016 5.78376 8.00825 17.38825 17.52694 17.55905 23.64298 23.80262 23.86121 23.87464 23.88397 23.91293 23.96735 23.97337 23.98622 23.99924 24.01393 24.01732 24.07686 24.09949 24.19417 35.55780 50.01964 189.19287 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 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.256015 -0.396131 0.379965 -0.437051 0.564102 -0.636012 -0.735160 -0.653343 -0.220575 -0.239879 -0.547108 -0.737373 1.277860 -0.270190 -0.880345 -0.244877 -0.263482 -0.170332 0.184753 0.158516 0.169649 0.165899 0.183339 0.160410 0.151797 0.151103 0.166649 0.152994 0.167232 0.198720 0.198563 0.153812 0.159073 0.163847 0.235946 0.227178 0.156832 0.161041 0.162029 0.163055 0.161477 -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 S O N C C C C C C C C C C C C C C C 0.256015 -0.396131 0.379965 -0.252299 0.722618 -0.117124 -0.271850 -0.166468 0.176708 -0.239879 -0.070375 -0.274249 1.277860 -0.113358 -0.719303 -0.082848 -0.100427 -0.008855 0.00000 8.59671112e-01 3.11933371e-01 1.63703365e+00 2.91951277e+02 -1.03281101e+01 3.17426927e+02 -1.84682282e+00 -8.96371149e+00 2.98540764e+02 -3.2110 -0.0015 -0.0013 0.0009 2.5716 9.1809 17.3159 30.5665 44.1061 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 17.0806 30.5410 44.0044 53.7361 63.8978 97.5736 121.6426 131.8499 135.1510 155.2265 197.9104 212.1394 226.3388 231.9596 252.7172 267.9054 294.3763 311.6749 344.0156 352.9013 354.9090 408.4855 412.9963 420.8206 446.6415 480.0663 485.9842 522.6889 569.9053 581.9381 631.8067 672.3390 675.3764 683.8664 707.3658 774.3212 778.9482 805.3497 816.4149 854.0680 859.3055 888.4610 925.6857 936.2023 942.6359 960.2236 972.4614 990.5489 998.0186 1008.6982 1014.4644 1046.9992 1052.5295 1085.2259 1098.3113 1104.0961 1122.8101 1144.6969 1175.7101 1179.6678 1184.2542 1195.7256 1198.7836 1207.6497 1219.8401 1269.6440 1280.0883 1318.9499 1337.0421 1346.1973 1355.4144 1356.8497 1378.8232 1397.9812 1402.1499 1410.4753 1411.2961 1417.1503 1430.7379 1453.5950 1473.9957 1475.4040 1477.5666 1479.3061 1482.7372 1485.1689 1488.2305 1493.3517 1503.1598 1511.0585 1519.9291 1609.5318 1618.2942 1637.6232 3010.3140 3017.3311 3025.8165 3033.5558 3037.8104 3072.0682 3072.7453 3077.3958 3087.4552 3093.5148 3094.9053 3095.4505 3097.8033 3107.1535 3111.6413 3118.3547 3127.2463 3136.0501 3162.1028 3167.9778 3176.4791 3183.8662 3192.0684 3.8937 4.5120 3.1355 3.1358 3.7495 4.9245 2.6946 5.4176 4.1607 4.0106 1.1999 1.7027 1.8674 1.3720 1.2210 2.5553 2.4513 3.8919 2.2522 2.2680 2.0723 2.5281 2.8284 2.4471 4.8356 3.6221 3.8082 4.4465 4.5041 3.3101 6.2976 8.0296 4.5878 4.0371 1.6891 2.0632 2.2329 1.2963 4.3697 1.2587 2.5970 1.6920 2.1451 1.4899 1.1645 1.9825 1.4362 1.3840 1.3213 1.3154 5.8818 2.2175 2.0679 2.3839 1.5798 1.8438 1.9504 2.3113 1.1088 1.1486 1.8057 2.0387 1.1407 3.2899 2.6923 1.5784 1.6243 1.3559 4.8226 1.3419 1.2892 1.2715 1.3650 1.2428 1.2861 1.2471 1.2346 1.2415 1.5465 1.1495 1.0482 1.0413 2.0385 1.0494 1.0588 1.0524 1.0594 1.0473 1.0492 1.1135 2.2245 9.0757 5.5714 5.6267 1.0814 1.0391 1.0359 1.0359 1.0376 1.0625 1.0663 1.1002 1.1014 1.0969 1.1017 1.1017 1.0989 1.0973 1.0951 1.0983 1.1025 1.1042 1.0866 1.0879 1.0917 1.0945 1.0983 0.0007 0.0025 0.0036 0.0053 0.0090 0.0276 0.0235 0.0555 0.0448 0.0569 0.0277 0.0451 0.0564 0.0435 0.0459 0.1081 0.1252 0.2227 0.1570 0.1664 0.1538 0.2485 0.2842 0.2553 0.5684 0.4918 0.5299 0.7157 0.8619 0.6605 1.4811 2.1386 1.2330 1.1124 0.4980 0.7288 0.7982 0.4954 1.7160 0.5409 1.1298 0.7869 1.0830 0.7694 0.6097 1.0770 0.8002 0.8001 0.7754 0.7886 3.5664 1.4322 1.3497 1.6542 1.1228 1.3243 1.4487 1.7844 0.9031 0.9418 1.4920 1.7174 0.9658 2.8269 2.3603 1.4991 1.5682 1.3898 5.0795 1.4328 1.3954 1.3792 1.5290 1.4311 1.4897 1.4618 1.4488 1.4690 1.8651 1.4310 1.3417 1.3355 2.6221 1.3531 1.3715 1.3677 1.3825 1.3761 1.3968 1.4980 3.0278 13.8526 8.5966 8.8906 5.7739 5.5740 5.5878 5.6167 5.6418 5.9079 5.9319 6.1390 6.1861 6.1849 6.2175 6.2194 6.2133 6.2419 6.2472 6.2923 6.3528 6.3983 6.4016 6.4329 6.4899 6.5368 6.5937 0.0318 2.0111 0.6411 0.6185 0.2006 8.4213 0.2141 1.3477 1.6424 3.7659 0.7229 2.1666 0.8634 1.3950 0.4419 13.7824 4.3502 2.8764 1.8886 2.4860 6.7935 7.7217 0.3245 1.8944 4.1553 13.5725 3.4016 21.3404 19.7693 3.0802 2.7164 19.7929 66.3354 45.8985 96.9889 29.6655 6.2812 30.9885 3.4488 0.3698 47.5746 8.0143 4.3309 3.2714 5.3913 10.8932 1.8445 0.2167 14.9224 0.1453 0.2687 11.9974 23.5384 49.1458 17.1682 28.7296 214.1754 12.3005 0.0439 3.0427 7.6208 13.2109 0.6226 108.6598 1.8196 108.7271 109.4874 10.5692 1.2127 2.5988 5.2938 77.7792 10.4342 6.4312 35.6421 3.1196 39.1486 8.0516 145.4819 18.8729 2.5222 9.2878 14.4733 16.9474 5.1508 10.8245 1.9547 15.7087 16.4206 25.8159 19.5020 1007.8010 1.3788 5.8303 33.5692 55.2637 46.9760 21.6138 32.6195 10.7914 13.0452 42.9599 94.1767 28.8708 24.6348 40.4965 59.9223 20.0789 60.4865 62.2008 42.6966 5.8215 3.8507 0.6789 20.6780 39.7831 13.1069 0.00 -0.04 -0.00 -0.04 -0.00 0.02 -0.01 -0.02 0.00 -0.05 0.01 0.03 -0.06 -0.02 0.07 -0.04 0.05 -0.00 -0.11 0.01 0.09 -0.06 -0.07 0.11 0.02 -0.05 -0.02 -0.02 -0.02 0.01 0.04 -0.03 -0.07 -0.01 -0.02 0.03 0.03 0.01 -0.00 -0.09 -0.06 -0.08 0.19 0.12 0.04 -0.07 -0.03 -0.13 0.22 0.15 -0.01 0.09 0.08 -0.09 -0.06 0.04 0.04 -0.03 -0.04 0.06 -0.03 0.07 -0.03 -0.06 0.07 0.01 -0.02 0.02 -0.01 -0.15 0.03 0.10 -0.12 -0.01 0.12 -0.11 0.04 0.05 -0.02 -0.09 0.11 -0.07 -0.09 0.14 -0.09 -0.06 0.13 0.02 -0.06 -0.01 0.03 -0.08 -0.01 0.04 -0.03 -0.09 0.02 -0.00 -0.08 0.06 -0.06 -0.09 -0.02 -0.00 0.09 -0.05 -0.07 0.03 -0.21 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.475,2.2806,.2273;.3246,.3722,1.8902;1.6717,.632,.0574;2.509,-.5414,.436;2.1608,-1.7724,-.4419;3.9943,-.1721,.4154;2.8887,-3.0232,.0715;.6488,-2.0312,-.4961;1.9233,1.2625,-1.253;.6066,.9327,.8284;2.6637,2.5962,-1.1691;-2.0652,1.6999,.9711;-2.5466,.3995,.3832;-2.5842,-.7598,1.1633;-2.9386,.3228,-.9599;-2.9944,-1.975,.6125;-3.348,-.8881,-1.5118;-3.372,-2.0442,-.7273;2.2316,-.7795,1.462;2.5128,-1.5722,-1.4612;4.1732,.729,1.0057;4.5852,-.9784,.8521;4.3603,.0001,-.6003;2.621,-3.2252,1.1146;2.6015,-3.8959,-.5217;3.9748,-2.9276,.0123;.098,-1.1866,-.917;.4385,-2.9056,-1.1182;.2506,-2.2271,.5036;2.5081,.5567,-1.8407;.972,1.3839,-1.7732;2.0998,3.337,-.5972;3.6419,2.4752,-.6996;2.8125,2.9918,-2.1778;-2.7531,2.5189,.7499;-1.9397,1.6341,2.0502;-2.2781,-.7131,2.202;-2.9107,1.2156,-1.5758;-3.0092,-2.8669,1.2291;-3.6464,-.9322,-2.5535;-3.684,-2.9887,-1.1586; Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H23NOS)] 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 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.475,2.2806,.2273;.3246,.3722,1.8902;1.6717,.632,.0574;2.509,-.5414,.436;2.1608,-1.7724,-.4419;3.9943,-.1721,.4154;2.8887,-3.0232,.0715;.6488,-2.0312,-.4961;1.9233,1.2625,-1.253;.6066,.9327,.8284;2.6637,2.5962,-1.1691;-2.0652,1.6999,.9711;-2.5466,.3995,.3832;-2.5842,-.7598,1.1633;-2.9386,.3228,-.9599;-2.9944,-1.975,.6125;-3.348,-.8881,-1.5118;-3.372,-2.0442,-.7273;2.2316,-.7795,1.462;2.5128,-1.5722,-1.4612;4.1732,.729,1.0057;4.5852,-.9784,.8521;4.3603,.0001,-.6003;2.621,-3.2252,1.1146;2.6015,-3.8959,-.5217;3.9748,-2.9276,.0123;.098,-1.1866,-.917;.4385,-2.9056,-1.1182;.2506,-2.2271,.5036;2.5081,.5567,-1.8407;.972,1.3839,-1.7732;2.0998,3.337,-.5972;3.6419,2.4752,-.6996;2.8125,2.9918,-2.1778;-2.7531,2.5189,.7499;-1.9397,1.6341,2.0502;-2.2781,-.7131,2.202;-2.9107,1.2156,-1.5758;-3.0092,-2.8669,1.2291;-3.6464,-.9322,-2.5535;-3.684,-2.9887,-1.1586; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocar #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 esprocarb CONF22 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 560 A 542 A 542 846 560 72 72 1537.8126190138 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 -0.0483910137 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.654537 0.000000 2.712060 2.289305 0.000000 4.112372 2.778626 1.490346 0.000000 4.880766 3.661875 2.503898 1.551609 0.000000 5.101556 3.992175 2.483744 1.530578 2.580214 0.000000 6.282428 4.627173 3.852444 2.537000 1.535561 3.077137 0.000000 4.514191 3.402319 2.906082 2.559088 1.534911 3.934345 2.514632 0.000000 2.996586 3.637004 1.475866 2.539664 3.150369 3.021741 4.588389 3.611878 0.000000 1.829791 1.233270 1.348801 2.438448 3.368459 3.587137 4.629218 3.246637 2.484894 0.000000 3.449781 4.447037 2.519215 3.527645 4.457116 3.456077 5.759023 5.091683 1.527729 3.314940 0.000000 1.849134 2.884248 3.992500 5.121869 5.649121 6.366395 6.903507 4.841478 4.587612 2.783464 5.267506 0.000000 2.802564 3.242801 4.237275 5.142726 5.249515 6.565898 6.430766 4.110018 4.837540 3.228806 5.863650 1.506124 0.000000 3.816991 3.204900 4.612307 5.149583 5.110502 6.646925 6.022301 3.850028 5.499667 3.627429 6.651619 2.521255 1.397913 0.000000 3.363236 4.332849 4.731319 5.689620 5.537282 7.085249 6.798288 4.315764 4.960496 4.017214 6.049597 2.527393 1.401176 2.409500 0.000000 4.960471 4.261234 5.373787 5.689882 5.265842 7.220198 6.000245 3.808603 6.176217 4.633435 7.488961 3.807508 2.427249 1.395819 2.784882 0.000000 4.617263 5.162372 5.474551 6.182152 5.680933 7.624664 6.779522 4.279335 5.698957 4.942728 6.956871 3.808968 2.427194 2.785025 1.392340 2.412331 0.000000 5.292205 5.133702 5.763390 6.180466 5.546776 7.685832 6.386935 4.027457 6.265015 5.206811 7.626130 4.313967 2.808202 2.417527 2.417576 1.393676 1.397395 0.000000 4.267882 2.268563 2.068487 1.089218 2.148478 2.138040 2.720195 2.811846 3.411221 2.444136 4.301690 4.985132 5.038417 4.825170 5.814793 5.427965 6.323599 6.147609 0.000000 5.159628 4.449712 2.805695 2.159130 1.096710 2.770628 2.143717 2.148572 2.902829 3.892290 4.181310 6.130313 5.734692 5.790289 5.793077 5.898457 5.900770 5.949109 3.041780 0.000000 4.961757 3.964925 2.676916 2.169727 3.521702 1.092047 4.074468 4.721794 3.232442 3.576779 3.239531 6.313591 6.756591 6.921269 7.389550 7.670776 8.094492 8.223331 2.500656 3.760041 0.000000 6.051216 4.588468 3.422438 2.162058 2.860516 1.090854 2.769143 4.291959 4.066821 4.413842 4.533743 7.170466 7.278803 7.179494 7.847500 7.648598 8.278358 8.182089 2.439418 3.162020 1.763150 0.000000 5.409774 4.756776 2.839047 2.189523 2.829203 1.093219 3.428766 4.232233 2.821153 4.123210 3.153039 6.829767 6.987973 7.205129 7.314830 7.711254 7.812615 7.998933 3.064600 2.574172 1.773569 1.765576 0.000000 6.378639 4.337802 4.110574 2.770594 2.178394 3.419944 1.095723 2.812428 5.121747 4.629042 6.253449 6.799898 6.354385 5.759798 6.913845 5.774818 6.927442 6.379932 2.500792 3.062462 4.249341 2.995809 4.045751 0.000000 6.940898 5.405427 4.658558 3.489849 2.170301 4.084671 1.093657 2.700218 5.254010 5.396132 6.524610 7.437809 6.765608 6.290226 6.977330 6.024246 6.739776 6.257358 3.712726 2.508041 5.117926 3.786012 4.275291 1.768529 0.000000 6.853663 5.266773 4.239923 2.832345 2.198122 2.784835 1.091913 3.482034 4.833947 5.187743 5.798851 7.669124 7.330520 7.003245 7.701024 7.059635 7.752834 7.436623 3.123249 2.479089 3.794311 2.208360 3.015779 1.770979 1.763191 0.000000 3.695877 3.218900 2.594862 2.838973 2.196254 4.240862 3.483911 1.092573 3.072895 2.792204 4.577755 4.071464 3.346726 3.421188 3.391384 3.538979 3.509725 3.579467 3.221429 2.505131 4.896222 4.827743 4.435657 3.827331 3.709999 4.350172 0.000000 5.435265 4.450566 3.926540 3.506049 2.169725 4.739957 2.726267 1.093553 4.426755 4.306992 5.934982 5.643156 4.699934 4.352819 4.674723 3.955597 4.308507 3.926204 3.793854 2.489617 5.627538 4.979026 4.908298 3.138586 2.452579 3.712687 1.763917 0.000000 4.574144 2.946955 3.223849 2.819014 2.179352 4.271492 2.789256 1.093839 4.249862 3.196348 5.646712 4.582960 3.839069 3.259549 4.337662 3.256671 4.336514 3.830410 2.634114 3.067037 4.937318 4.524256 4.802930 2.643514 3.059915 3.821221 1.767513 1.768069 0.000000 4.018357 4.326755 2.075613 2.527687 2.738955 2.798213 4.076369 3.458632 1.088820 3.298650 2.152828 5.488934 5.524528 6.057177 5.522388 6.534963 6.040621 6.525315 3.573515 2.162490 3.302186 3.731231 2.297656 4.801008 4.644864 4.210174 3.114617 4.097930 4.282758 0.000000 2.626740 3.855223 2.099115 3.309041 3.625964 4.042946 5.147708 3.660378 1.090980 2.665594 2.167129 4.105582 4.242602 5.085839 4.132801 5.718974 4.887994 5.631702 4.090694 3.348132 4.289392 5.052506 3.843344 5.683559 5.665568 5.549261 2.846869 4.371951 4.329455 1.745961 0.000000 2.902640 4.257697 2.815851 4.034448 5.112125 4.114437 6.443707 5.561778 2.182872 3.169026 1.092690 4.742048 5.583830 6.467137 5.882360 7.458707 6.954600 7.675595 4.604716 5.001750 3.697291 5.186580 4.030526 6.801836 7.250751 6.567549 4.957096 6.480913 5.965835 3.072984 2.543548 0.000000 4.224395 4.704585 2.802113 3.416468 4.505725 2.894068 5.602961 5.413589 2.174929 3.731864 1.091691 5.996923 6.616484 7.259477 6.928373 8.097287 7.799289 8.343812 4.153813 4.270342 2.497913 3.901907 2.579171 6.068592 6.457930 5.459617 5.100443 6.276106 5.921136 2.503588 3.077587 1.769537 0.000000 4.134954 5.440602 3.444798 4.405407 5.112301 4.258196 6.422235 5.721910 2.153242 4.259499 1.093745 5.947835 6.480631 7.373113 6.456117 8.134838 7.310827 8.106349 5.273413 4.629653 4.136072 5.299609 3.719569 7.037646 7.087215 6.417743 5.139777 6.445033 6.402418 2.477098 2.477173 1.767944 1.772012 0.000000 2.349363 3.921830 4.859917 6.095371 6.631849 7.271887 7.937543 5.816248 5.240076 3.716135 5.747183 1.092157 2.160763 3.309020 2.789338 4.502491 4.132427 4.835986 6.019463 7.025315 7.158353 8.129681 7.665975 7.874580 8.452179 8.687527 4.963711 6.565203 5.622088 6.183948 4.640083 5.102376 6.557294 6.306385 0.000000 2.426189 2.597097 4.244690 5.208554 5.884567 6.414563 6.994166 5.159263 5.096243 2.910023 5.699184 1.088383 2.161343 2.633005 3.431854 4.025521 4.586147 4.826514 4.854990 6.514135 6.267118 7.129809 7.027382 6.729626 7.603833 7.742278 4.573046 6.025236 4.700857 6.006865 4.812363 5.121133 6.278725 6.504056 1.770713 0.000000 4.014084 2.837159 4.691438 5.105408 5.274126 6.544279 6.047489 4.193364 5.787214 3.594010 6.836450 2.717146 2.148953 1.083846 3.392142 2.152232 3.868840 3.398383 4.570553 6.091766 6.717868 6.999832 7.240821 5.612056 6.431224 6.985585 3.949497 4.817825 3.401689 6.392473 5.546428 6.588227 7.323269 7.669634 3.574881 2.376236 0.000000 3.212168 4.815789 4.899671 6.042178 5.994453 7.319111 7.369799 4.937361 4.844951 4.269862 5.757209 2.726968 2.153231 3.392954 1.085025 3.869888 2.149610 3.399868 6.297039 6.099097 7.555287 8.179033 7.436143 7.586787 7.591048 8.191393 3.906077 5.330240 5.115744 5.465106 3.891339 5.528401 6.729791 6.022602 2.670682 3.777079 4.288601 0.000000 5.824309 4.695040 5.960385 6.040564 5.542503 7.548038 6.012537 4.129903 6.895104 5.260363 8.232776 4.670465 3.405715 2.150469 3.869209 1.084352 3.397533 2.153096 5.646077 6.277454 8.035365 7.834759 8.116374 5.642820 5.967023 7.089543 4.133297 4.171156 3.400342 7.182317 6.552353 8.241715 8.746101 8.934416 5.413115 4.698554 2.473850 4.954208 0.000000 5.302135 6.100543 6.127502 6.854153 6.236016 8.232380 7.346459 4.887681 6.126130 5.744821 7.360977 4.674494 3.406912 3.869442 2.148436 3.396462 1.084428 2.155643 7.120335 6.287966 8.750631 8.908369 8.294058 7.615343 7.207564 8.285442 4.094383 4.758289 5.119558 6.372044 5.225238 7.421094 8.256271 7.566791 4.860094 5.540088 4.953258 2.471877 4.296139 0.000000 6.323298 6.054747 6.578133 6.847320 6.012827 8.328630 6.686898 4.486504 7.037264 6.142852 8.454843 5.398101 3.892430 3.401306 3.400229 2.154073 2.156475 1.084246 6.836884 6.363785 8.957706 8.744306 8.599676 6.706441 6.382512 7.748047 4.196382 4.123538 4.338695 7.167773 6.416834 8.589668 9.150544 8.888720 5.902803 5.891461 4.295221 4.295172 2.484237 2.485203 0.000000 C15H23NOS 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 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4044,-2.3328,-.1541;.2489,-.4089,-1.8625;1.63,-.5428,-.0416;2.3835,.6756,-.4525;1.9639,1.898,.4061;3.8901,.4058,-.4428;2.6017,3.1837,-.1397;.4388,2.0573,.4737;1.9369,-1.1294,1.2774;.5788,-.9284,-.7938;2.7632,-2.4126,1.2099;-2.0376,-1.8732,-.8895;-2.5978,-.5961,-.3206;-2.7206,.5426,-1.1221;-2.9794,-.519,1.0254;-3.2045,1.7386,-.5895;-3.4622,.6728,1.5592;-3.5713,1.8091,.7532;2.0798,.8746,-1.4794;2.3394,1.7416,1.4246;4.1219,-.493,-1.0181;4.4215,1.2406,-.9018;4.2777,.2782,.5714;2.3099,3.3471,-1.1831;2.2637,4.0472,.4403;3.6923,3.1613,-.0919;-.0502,1.1867,.9171;.1777,2.9281,1.0816;.0177,2.2068,-.5247;2.48,-.375,1.8445;1.0015,-1.3031,1.8113;2.2435,-3.2003,.659;3.7261,-2.2365,.7264;2.9488,-2.7776,2.2241;-2.6672,-2.7313,-.6445;-1.9284,-1.8205,-1.9712;-2.4233,.4957,-2.1633;-2.8857,-1.3957,1.6578;-3.2851,2.6152,-1.2227;-3.7516,.7177,2.6033;-3.9405,2.7393,1.1703; 0.5165864 0.2916235 0.2252097 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= 542 RedAO= T EigKep= 1.96D-06 NBF= 542 NBsUse= 542 1.00D-06 EigRej= -1.00D+00 NBFU= 542 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= 559 559 559 559 559 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.91802997016 -1113.91802997013 0.000000000035 -1113.91802997 2 1.110001025625e+03 -5.686132956748e+03 1.924438745523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246085671 LenY= 4245771511 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. PT1412.900S 2022-11-15T19:48:25.000 -88.85365 -19.10526 -14.35063 -10.29955 -10.20537 -10.20400 -10.20226 -10.18709 -10.17469 -10.17400 -10.17384 -10.17341 -10.17309 -10.16976 -10.15642 -10.15360 -10.14990 -10.14661 -7.94021 -5.90392 -5.90017 -5.89431 -1.05488 -0.94607 -0.86430 -0.81154 -0.79873 -0.75720 -0.74890 -0.74771 -0.73111 -0.67922 -0.66769 -0.64222 -0.62838 -0.60828 -0.58769 -0.56571 -0.53588 -0.51483 -0.49476 -0.48860 -0.46835 -0.46517 -0.45552 -0.44526 -0.43775 -0.43245 -0.42321 -0.41945 -0.41401 -0.40719 -0.40548 -0.39610 -0.38324 -0.38175 -0.37863 -0.37204 -0.36350 -0.35809 -0.35421 -0.34648 -0.34487 -0.33721 -0.33159 -0.32602 -0.31855 -0.27524 -0.26149 -0.25713 -0.25308 -0.23974 -0.02654 -0.01522 -0.00720 0.00665 0.01200 0.01755 0.02038 0.02633 0.03273 0.03401 0.03907 0.04258 0.04365 0.05339 0.05615 0.05930 0.06222 0.06451 0.06596 0.07161 0.07770 0.07911 0.08549 0.08684 0.08865 0.09517 0.09686 0.09985 0.10397 0.10956 0.11117 0.11412 0.11810 0.12085 0.12464 0.12676 0.13377 0.13959 0.14010 0.14444 0.14488 0.15151 0.15464 0.15952 0.16324 0.16447 0.16968 0.17237 0.17671 0.17763 0.17948 0.17985 0.18623 0.18780 0.19156 0.19495 0.19706 0.19922 0.20206 0.20406 0.20749 0.20963 0.21243 0.21311 0.21920 0.22029 0.22454 0.22573 0.23104 0.23251 0.23484 0.23535 0.23928 0.24193 0.24516 0.24626 0.25103 0.25481 0.25550 0.26266 0.26491 0.26724 0.26975 0.27667 0.27870 0.27980 0.28603 0.28866 0.28945 0.29453 0.29860 0.30202 0.30599 0.30881 0.31717 0.32023 0.32362 0.33025 0.33066 0.33606 0.33968 0.34273 0.34678 0.34923 0.35521 0.35969 0.36776 0.37121 0.38194 0.39523 0.39754 0.40647 0.41353 0.41576 0.42491 0.43360 0.43812 0.44490 0.44499 0.45728 0.47181 0.47331 0.48855 0.49526 0.51511 0.51559 0.52827 0.53440 0.54080 0.54093 0.54909 0.56011 0.56070 0.57302 0.57870 0.58126 0.58801 0.59227 0.59864 0.60200 0.60662 0.60944 0.61786 0.62533 0.63157 0.63949 0.64419 0.65649 0.65869 0.66840 0.67240 0.67758 0.67961 0.68667 0.69471 0.69818 0.70174 0.70630 0.71037 0.71228 0.71413 0.71964 0.72154 0.73208 0.73333 0.73745 0.73845 0.74416 0.75010 0.75744 0.76194 0.76658 0.77281 0.77923 0.78464 0.79030 0.80010 0.80133 0.81161 0.81967 0.82133 0.83375 0.83668 0.84611 0.85177 0.85965 0.87101 0.87474 0.88399 0.88604 0.89197 0.90495 0.90759 0.93686 0.94303 0.95077 0.97069 0.98149 0.98672 1.00780 1.01072 1.02426 1.03363 1.03571 1.04045 1.04961 1.05676 1.07729 1.08660 1.10091 1.10830 1.11134 1.12100 1.12967 1.14047 1.14857 1.15924 1.16334 1.17646 1.21223 1.22730 1.24691 1.27271 1.28529 1.30213 1.30809 1.31820 1.33152 1.33683 1.37574 1.38613 1.40437 1.40674 1.43492 1.44184 1.44831 1.46617 1.48118 1.48706 1.49278 1.50171 1.50805 1.52287 1.53004 1.54008 1.54633 1.54916 1.55466 1.56499 1.56973 1.57241 1.57679 1.58693 1.59646 1.60234 1.60688 1.61286 1.62440 1.62965 1.63748 1.64329 1.64955 1.65116 1.66091 1.66456 1.66812 1.67587 1.68189 1.69385 1.69435 1.70590 1.72480 1.73616 1.74050 1.75330 1.76828 1.77009 1.78087 1.78885 1.79092 1.79697 1.80431 1.80857 1.82004 1.82550 1.83933 1.84658 1.85076 1.86006 1.87004 1.87710 1.89589 1.90659 1.91370 1.91525 1.92260 1.93386 1.94220 1.95235 1.95524 1.96064 1.97067 1.98077 2.00426 2.01297 2.01508 2.04479 2.05316 2.06067 2.08258 2.08946 2.09453 2.10726 2.11424 2.12556 2.13253 2.15419 2.18832 2.19400 2.20612 2.21101 2.22346 2.23543 2.24656 2.26398 2.29956 2.31483 2.32529 2.33631 2.35152 2.37342 2.38156 2.38485 2.39194 2.42085 2.42397 2.43064 2.43911 2.45685 2.46622 2.48519 2.49300 2.51488 2.52027 2.52135 2.52404 2.53472 2.54391 2.55946 2.56709 2.57613 2.59090 2.59695 2.60718 2.61950 2.63239 2.64217 2.64701 2.65501 2.66044 2.66913 2.68439 2.69834 2.71093 2.71633 2.72311 2.73280 2.73452 2.74186 2.74650 2.76122 2.77614 2.78107 2.79022 2.79604 2.79736 2.80576 2.81850 2.83777 2.84174 2.85700 2.86526 2.86986 2.89241 2.89818 2.91456 2.92910 2.93341 2.94032 2.95322 2.95824 2.96241 2.97643 2.99932 3.00436 3.02121 3.03355 3.06313 3.09826 3.11530 3.15593 3.17625 3.18543 3.19851 3.24980 3.28332 3.30727 3.33774 3.34882 3.37680 3.40101 3.46911 3.49806 3.51705 3.52250 3.55253 3.63030 3.66143 3.69105 3.70862 3.79091 3.79771 3.81222 3.81701 3.82226 3.82994 3.83693 3.85779 3.86324 3.88209 3.98978 3.99568 4.01976 4.03851 4.06481 4.15465 4.15891 4.17616 4.25853 4.29637 4.31042 4.36009 4.84645 4.86933 4.90807 5.13961 5.27016 5.78376 8.00825 17.38825 17.52694 17.55905 23.64298 23.80262 23.86121 23.87464 23.88397 23.91293 23.96735 23.97337 23.98622 23.99924 24.01393 24.01732 24.07686 24.09949 24.19417 35.55780 50.01964 189.19287 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 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.256015 -0.396131 0.379964 -0.437051 0.564102 -0.636012 -0.735160 -0.653343 -0.220575 -0.239879 -0.547108 -0.737373 1.277860 -0.270190 -0.880345 -0.244877 -0.263482 -0.170332 0.184753 0.158516 0.169649 0.165899 0.183339 0.160410 0.151797 0.151103 0.166649 0.152994 0.167232 0.198720 0.198563 0.153812 0.159073 0.163847 0.235946 0.227178 0.156833 0.161041 0.162030 0.163055 0.161477 -0.00000 2.1851 0.7929 4.1609 4.7662 -108.7419 -114.9874 -119.9522 1.6747 2.4866 -2.2132 5.8186 -0.4269 -5.3917 1.6747 2.4866 -2.2132 63.7571 9.4978 19.5033 -16.2845 -1.1989 11.9104 -6.4547 1.7597 1.6128 -7.1368 -4483.8594 -2260.5696 -794.2671 2.9777 -33.2904 -11.5801 2.1398 3.4983 -13.2892 -1014.3834 -796.3212 -493.0851 7.1884 9.2574 -10.9162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-323 APULGAR 2022-11-15T00:00:00.000 0 Wavefunction esprocarb CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1113.91803 RMSD=7.468e-09 Dipole=0.8585267,-0.2231388,-1.6520752 Quadrupole=4.426646,-0.396094,-4.030552,-0.9142518,-1.8557505,-1.6849585 PG=C01 [X(C15H23N1O1S1)] 0 -0.4750083618 2.2806173303 0.2272747764 0 0.3246374202 0.3722218896 1.890151328 0 1.6717199203 0.6319865409 0.0574456699 0 2.5090325601 -0.541356638 0.435999729 0 2.1607605395 -1.7723743379 -0.4419472921 0 3.9942688054 -0.172146483 0.4153860994 0 2.8887163309 -3.0231530395 0.0714536703 0 0.6487974462 -2.0311884311 -0.4961252069 0 1.9232646511 1.2625176756 -1.2530257771 0 0.60659504 0.9326823048 0.8283892558 0 2.6637203532 2.596171774 -1.1690759777 0 -2.0652284582 1.6999235381 0.9711103107 0 -2.5466153564 0.3995275595 0.3831940582 0 -2.584241887 -0.7598328354 1.1633398481 0 -2.9385850153 0.3228433652 -0.9598519065 0 -2.9944441384 -1.9750032437 0.6125177126 0 -3.3479884803 -0.8880671036 -1.5118449572 0 -3.372000756 -2.0441644405 -0.7272590268 0 2.231634166 -0.7794949817 1.4620289779 0 2.5127701699 -1.5721918351 -1.4611575262 0 4.1731631172 0.7289938393 1.0057327501 0 4.5851685159 -0.9784410459 0.8520648482 0 4.3602665994 0.0000547621 -0.6002518479 0 2.6210156888 -3.2252304503 1.1145791998 0 2.601539853 -3.8959461848 -0.5217140358 0 3.974830944 -2.9275904779 0.0123270011 0 0.0980465973 -1.1866316158 -0.9169729079 0 0.4385242847 -2.9056388346 -1.1182024329 0 0.2506264094 -2.227139254 0.5036486908 0 2.5080792719 0.5567235035 -1.8407129956 0 0.9719930471 1.3839240272 -1.7731984871 0 2.0997969109 3.3370301774 -0.5971576606 0 3.641853816 2.475157679 -0.699609179 0 2.8124569087 2.991822936 -2.1778455126 0 -2.7530733765 2.5189135754 0.7499046813 0 -1.9396670409 1.6340520046 2.0502178079 0 -2.2781302459 -0.7130522539 2.2020065721 0 -2.9106918808 1.2156200825 -1.5758480375 0 -3.0092481022 -2.8668590311 1.2291164881 0 -3.6464345818 -0.9322001061 -2.5534617857 0 -3.6839782956 -2.9887175521 -1.1586276281 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H23NOS)] 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 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.475,2.2806,.2273;.3246,.3722,1.8902;1.6717,.632,.0574;2.509,-.5414,.436;2.1608,-1.7724,-.4419;3.9943,-.1721,.4154;2.8887,-3.0232,.0715;.6488,-2.0312,-.4961;1.9233,1.2625,-1.253;.6066,.9327,.8284;2.6637,2.5962,-1.1691;-2.0652,1.6999,.9711;-2.5466,.3995,.3832;-2.5842,-.7598,1.1633;-2.9386,.3228,-.9599;-2.9944,-1.975,.6125;-3.348,-.8881,-1.5118;-3.372,-2.0442,-.7273;2.2316,-.7795,1.462;2.5128,-1.5722,-1.4612;4.1732,.729,1.0057;4.5852,-.9784,.8521;4.3603,.0001,-.6003;2.621,-3.2252,1.1146;2.6015,-3.8959,-.5217;3.9748,-2.9276,.0123;.098,-1.1866,-.917;.4385,-2.9056,-1.1182;.2506,-2.2271,.5036;2.5081,.5567,-1.8407;.972,1.3839,-1.7732;2.0998,3.337,-.5972;3.6419,2.4752,-.6996;2.8125,2.9918,-2.1778;-2.7531,2.5189,.7499;-1.9397,1.6341,2.0502;-2.2781,-.7131,2.202;-2.9107,1.2156,-1.5758;-3.0092,-2.8669,1.2291;-3.6464,-.9322,-2.5535;-3.684,-2.9887,-1.1586; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocar #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 esprocarb CONF22 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 560 A 542 A 542 846 560 72 72 1537.8126190138 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 -0.0483910137 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.654537 0.000000 2.712060 2.289305 0.000000 4.112372 2.778626 1.490346 0.000000 4.880766 3.661875 2.503898 1.551609 0.000000 5.101556 3.992175 2.483744 1.530578 2.580214 0.000000 6.282428 4.627173 3.852444 2.537000 1.535561 3.077137 0.000000 4.514191 3.402319 2.906082 2.559088 1.534911 3.934345 2.514632 0.000000 2.996586 3.637004 1.475866 2.539664 3.150369 3.021741 4.588389 3.611878 0.000000 1.829791 1.233270 1.348801 2.438448 3.368459 3.587137 4.629218 3.246637 2.484894 0.000000 3.449781 4.447037 2.519215 3.527645 4.457116 3.456077 5.759023 5.091683 1.527729 3.314940 0.000000 1.849134 2.884248 3.992500 5.121869 5.649121 6.366395 6.903507 4.841478 4.587612 2.783464 5.267506 0.000000 2.802564 3.242801 4.237275 5.142726 5.249515 6.565898 6.430766 4.110018 4.837540 3.228806 5.863650 1.506124 0.000000 3.816991 3.204900 4.612307 5.149583 5.110502 6.646925 6.022301 3.850028 5.499667 3.627429 6.651619 2.521255 1.397913 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2.075613 2.527687 2.738955 2.798213 4.076369 3.458632 1.088820 3.298650 2.152828 5.488934 5.524528 6.057177 5.522388 6.534963 6.040621 6.525315 3.573515 2.162490 3.302186 3.731231 2.297656 4.801008 4.644864 4.210174 3.114617 4.097930 4.282758 0.000000 2.626740 3.855223 2.099115 3.309041 3.625964 4.042946 5.147708 3.660378 1.090980 2.665594 2.167129 4.105582 4.242602 5.085839 4.132801 5.718974 4.887994 5.631702 4.090694 3.348132 4.289392 5.052506 3.843344 5.683559 5.665568 5.549261 2.846869 4.371951 4.329455 1.745961 0.000000 2.902640 4.257697 2.815851 4.034448 5.112125 4.114437 6.443707 5.561778 2.182872 3.169026 1.092690 4.742048 5.583830 6.467137 5.882360 7.458707 6.954600 7.675595 4.604716 5.001750 3.697291 5.186580 4.030526 6.801836 7.250751 6.567549 4.957096 6.480913 5.965835 3.072984 2.543548 0.000000 4.224395 4.704585 2.802113 3.416468 4.505725 2.894068 5.602961 5.413589 2.174929 3.731864 1.091691 5.996923 6.616484 7.259477 6.928373 8.097287 7.799289 8.343812 4.153813 4.270342 2.497913 3.901907 2.579171 6.068592 6.457930 5.459617 5.100443 6.276106 5.921136 2.503588 3.077587 1.769537 0.000000 4.134954 5.440602 3.444798 4.405407 5.112301 4.258196 6.422235 5.721910 2.153242 4.259499 1.093745 5.947835 6.480631 7.373113 6.456117 8.134838 7.310827 8.106349 5.273413 4.629653 4.136072 5.299609 3.719569 7.037646 7.087215 6.417743 5.139777 6.445033 6.402418 2.477098 2.477173 1.767944 1.772012 0.000000 2.349363 3.921830 4.859917 6.095371 6.631849 7.271887 7.937543 5.816248 5.240076 3.716135 5.747183 1.092157 2.160763 3.309020 2.789338 4.502491 4.132427 4.835986 6.019463 7.025315 7.158353 8.129681 7.665975 7.874580 8.452179 8.687527 4.963711 6.565203 5.622088 6.183948 4.640083 5.102376 6.557294 6.306385 0.000000 2.426189 2.597097 4.244690 5.208554 5.884567 6.414563 6.994166 5.159263 5.096243 2.910023 5.699184 1.088383 2.161343 2.633005 3.431854 4.025521 4.586147 4.826514 4.854990 6.514135 6.267118 7.129809 7.027382 6.729626 7.603833 7.742278 4.573046 6.025236 4.700857 6.006865 4.812363 5.121133 6.278725 6.504056 1.770713 0.000000 4.014084 2.837159 4.691438 5.105408 5.274126 6.544279 6.047489 4.193364 5.787214 3.594010 6.836450 2.717146 2.148953 1.083846 3.392142 2.152232 3.868840 3.398383 4.570553 6.091766 6.717868 6.999832 7.240821 5.612056 6.431224 6.985585 3.949497 4.817825 3.401689 6.392473 5.546428 6.588227 7.323269 7.669634 3.574881 2.376236 0.000000 3.212168 4.815789 4.899671 6.042178 5.994453 7.319111 7.369799 4.937361 4.844951 4.269862 5.757209 2.726968 2.153231 3.392954 1.085025 3.869888 2.149610 3.399868 6.297039 6.099097 7.555287 8.179033 7.436143 7.586787 7.591048 8.191393 3.906077 5.330240 5.115744 5.465106 3.891339 5.528401 6.729791 6.022602 2.670682 3.777079 4.288601 0.000000 5.824309 4.695040 5.960385 6.040564 5.542503 7.548038 6.012537 4.129903 6.895104 5.260363 8.232776 4.670465 3.405715 2.150469 3.869209 1.084352 3.397533 2.153096 5.646077 6.277454 8.035365 7.834759 8.116374 5.642820 5.967023 7.089543 4.133297 4.171156 3.400342 7.182317 6.552353 8.241715 8.746101 8.934416 5.413115 4.698554 2.473850 4.954208 0.000000 5.302135 6.100543 6.127502 6.854153 6.236016 8.232380 7.346459 4.887681 6.126130 5.744821 7.360977 4.674494 3.406912 3.869442 2.148436 3.396462 1.084428 2.155643 7.120335 6.287966 8.750631 8.908369 8.294058 7.615343 7.207564 8.285442 4.094383 4.758289 5.119558 6.372044 5.225238 7.421094 8.256271 7.566791 4.860094 5.540088 4.953258 2.471877 4.296139 0.000000 6.323298 6.054747 6.578133 6.847320 6.012827 8.328630 6.686898 4.486504 7.037264 6.142852 8.454843 5.398101 3.892430 3.401306 3.400229 2.154073 2.156475 1.084246 6.836884 6.363785 8.957706 8.744306 8.599676 6.706441 6.382512 7.748047 4.196382 4.123538 4.338695 7.167773 6.416834 8.589668 9.150544 8.888720 5.902803 5.891461 4.295221 4.295172 2.484237 2.485203 0.000000 C15H23NOS 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 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4044,-2.3328,-.1541;.2489,-.4089,-1.8625;1.63,-.5428,-.0416;2.3835,.6756,-.4525;1.9639,1.898,.4061;3.8901,.4058,-.4428;2.6017,3.1837,-.1397;.4388,2.0573,.4737;1.9369,-1.1294,1.2774;.5788,-.9284,-.7938;2.7632,-2.4126,1.2099;-2.0376,-1.8732,-.8895;-2.5978,-.5961,-.3206;-2.7206,.5426,-1.1221;-2.9794,-.519,1.0254;-3.2045,1.7386,-.5895;-3.4622,.6728,1.5592;-3.5713,1.8091,.7532;2.0798,.8746,-1.4794;2.3394,1.7416,1.4246;4.1219,-.493,-1.0181;4.4215,1.2406,-.9018;4.2777,.2782,.5714;2.3099,3.3471,-1.1831;2.2637,4.0472,.4403;3.6923,3.1613,-.0919;-.0502,1.1867,.9171;.1777,2.9281,1.0816;.0177,2.2068,-.5247;2.48,-.375,1.8445;1.0015,-1.3031,1.8113;2.2435,-3.2003,.659;3.7261,-2.2365,.7264;2.9488,-2.7776,2.2241;-2.6672,-2.7313,-.6445;-1.9284,-1.8205,-1.9712;-2.4233,.4957,-2.1633;-2.8857,-1.3957,1.6578;-3.2851,2.6152,-1.2227;-3.7516,.7177,2.6033;-3.9405,2.7393,1.1703; 0.5165864 0.2916235 0.2252097 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= 542 RedAO= T EigKep= 1.96D-06 NBF= 542 NBsUse= 542 1.00D-06 EigRej= -1.00D+00 NBFU= 542 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= 559 559 559 559 559 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.91802997016 -1113.91802997018 -0.000000000013 -1113.91802997 2 1.110001025625e+03 -5.686132956748e+03 1.924438745523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246085671 LenY= 4245771511 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 4.9952 248.21 0.0357 0.000 70 73 -0.11403 71 73 0.16149 72 73 0.62978 72 75 0.17636 -1113.73445973 2 Singlet-A 5.1449 240.98 0.0018 0.000 69 73 -0.27819 69 74 -0.10677 70 73 -0.16428 70 74 0.20298 71 73 0.34662 72 73 -0.11378 72 74 0.44932 3 Singlet-A 5.4054 229.37 0.0218 0.000 69 75 0.18212 70 73 0.13437 71 73 0.15481 71 75 0.21269 72 73 -0.21674 72 75 0.53307 4 Singlet-A 5.5327 224.09 0.0602 0.000 69 73 0.30358 70 73 0.10560 71 73 0.50629 72 74 -0.20203 72 75 -0.28975 5 Singlet-A 5.6226 220.51 0.0199 0.000 69 73 0.34350 69 74 0.15478 70 74 -0.34788 71 74 0.16444 72 74 0.40566 6 Singlet-A 5.6980 217.59 0.0518 0.000 68 73 -0.16828 68 75 -0.25540 69 74 0.16889 69 75 -0.20008 70 73 0.43238 70 74 -0.10372 71 73 0.12937 71 75 -0.20828 72 74 0.15163 72 75 0.13891 7 Singlet-A 5.7488 215.67 0.0621 0.000 68 73 0.14546 68 75 0.21506 69 73 -0.13381 69 75 0.15135 70 73 0.36499 71 74 -0.32362 71 75 0.12211 72 73 0.10956 72 74 0.14325 72 75 -0.14361 72 76 0.13675 72 78 -0.11165 8 Singlet-A 5.9027 210.05 0.0997 0.000 68 73 0.10527 69 74 0.19122 70 73 0.10590 70 74 0.21356 70 75 0.10105 71 74 0.48476 71 75 -0.14452 72 76 0.23475 72 77 -0.12957 72 78 -0.12448 9 Singlet-A 5.9598 208.03 0.0312 0.000 68 73 -0.27273 69 73 -0.17435 69 74 0.23469 70 74 0.10696 70 75 -0.20178 71 74 0.20089 71 75 0.37522 72 75 -0.15831 72 76 -0.16760 72 77 0.10111 10 Singlet-A 5.9726 207.59 0.0220 0.000 68 73 -0.38625 70 75 -0.10260 72 76 0.49220 72 77 -0.12322 72 78 -0.11153 PT34265.900S 2022-11-15T20:12:24.000 -88.85365 -19.10526 -14.35063 -10.29955 -10.20537 -10.20400 -10.20226 -10.18709 -10.17469 -10.17400 -10.17384 -10.17341 -10.17309 -10.16976 -10.15642 -10.15360 -10.14990 -10.14661 -7.94021 -5.90392 -5.90017 -5.89431 -1.05488 -0.94607 -0.86430 -0.81154 -0.79873 -0.75720 -0.74890 -0.74771 -0.73111 -0.67922 -0.66769 -0.64222 -0.62838 -0.60828 -0.58769 -0.56571 -0.53588 -0.51483 -0.49476 -0.48860 -0.46835 -0.46517 -0.45552 -0.44526 -0.43775 -0.43245 -0.42321 -0.41945 -0.41401 -0.40719 -0.40548 -0.39610 -0.38324 -0.38175 -0.37863 -0.37204 -0.36350 -0.35809 -0.35421 -0.34648 -0.34487 -0.33721 -0.33159 -0.32602 -0.31855 -0.27524 -0.26149 -0.25713 -0.25308 -0.23974 -0.02654 -0.01522 -0.00720 0.00665 0.01200 0.01755 0.02038 0.02633 0.03273 0.03401 0.03907 0.04258 0.04365 0.05339 0.05615 0.05930 0.06222 0.06451 0.06596 0.07161 0.07770 0.07911 0.08549 0.08684 0.08865 0.09517 0.09686 0.09985 0.10397 0.10956 0.11117 0.11412 0.11810 0.12085 0.12464 0.12676 0.13377 0.13959 0.14010 0.14444 0.14488 0.15151 0.15464 0.15952 0.16324 0.16447 0.16968 0.17237 0.17671 0.17763 0.17948 0.17985 0.18623 0.18780 0.19156 0.19495 0.19706 0.19922 0.20206 0.20406 0.20749 0.20963 0.21243 0.21311 0.21920 0.22029 0.22454 0.22573 0.23104 0.23251 0.23484 0.23535 0.23928 0.24193 0.24516 0.24626 0.25103 0.25481 0.25550 0.26266 0.26491 0.26724 0.26975 0.27667 0.27870 0.27980 0.28603 0.28866 0.28945 0.29453 0.29860 0.30202 0.30599 0.30881 0.31717 0.32023 0.32362 0.33025 0.33066 0.33606 0.33968 0.34273 0.34678 0.34923 0.35521 0.35969 0.36776 0.37121 0.38194 0.39523 0.39754 0.40647 0.41353 0.41576 0.42491 0.43360 0.43812 0.44490 0.44499 0.45728 0.47181 0.47331 0.48855 0.49526 0.51511 0.51559 0.52827 0.53440 0.54080 0.54093 0.54909 0.56011 0.56070 0.57302 0.57870 0.58126 0.58801 0.59227 0.59864 0.60200 0.60662 0.60944 0.61786 0.62533 0.63157 0.63949 0.64419 0.65649 0.65869 0.66840 0.67240 0.67758 0.67961 0.68667 0.69471 0.69818 0.70174 0.70630 0.71037 0.71228 0.71413 0.71964 0.72154 0.73208 0.73333 0.73745 0.73845 0.74416 0.75010 0.75744 0.76194 0.76658 0.77281 0.77923 0.78464 0.79030 0.80010 0.80133 0.81161 0.81967 0.82133 0.83375 0.83668 0.84611 0.85177 0.85965 0.87101 0.87474 0.88399 0.88604 0.89197 0.90495 0.90759 0.93686 0.94303 0.95077 0.97069 0.98149 0.98672 1.00780 1.01072 1.02426 1.03363 1.03571 1.04045 1.04961 1.05676 1.07729 1.08660 1.10091 1.10830 1.11134 1.12100 1.12967 1.14047 1.14857 1.15924 1.16334 1.17646 1.21223 1.22730 1.24691 1.27271 1.28529 1.30213 1.30809 1.31820 1.33152 1.33683 1.37574 1.38613 1.40437 1.40674 1.43492 1.44184 1.44831 1.46617 1.48118 1.48706 1.49278 1.50171 1.50805 1.52287 1.53004 1.54008 1.54633 1.54916 1.55466 1.56499 1.56973 1.57241 1.57679 1.58693 1.59646 1.60234 1.60688 1.61286 1.62440 1.62965 1.63748 1.64329 1.64955 1.65116 1.66091 1.66456 1.66812 1.67587 1.68189 1.69385 1.69435 1.70590 1.72480 1.73616 1.74050 1.75330 1.76828 1.77009 1.78087 1.78885 1.79092 1.79697 1.80431 1.80857 1.82004 1.82550 1.83933 1.84658 1.85076 1.86006 1.87004 1.87710 1.89589 1.90659 1.91370 1.91525 1.92260 1.93386 1.94220 1.95235 1.95524 1.96064 1.97067 1.98077 2.00426 2.01297 2.01508 2.04479 2.05316 2.06067 2.08258 2.08946 2.09453 2.10726 2.11424 2.12556 2.13253 2.15419 2.18832 2.19400 2.20612 2.21101 2.22346 2.23543 2.24656 2.26398 2.29956 2.31483 2.32529 2.33631 2.35152 2.37342 2.38156 2.38485 2.39194 2.42085 2.42397 2.43064 2.43911 2.45685 2.46622 2.48519 2.49300 2.51488 2.52027 2.52135 2.52404 2.53472 2.54391 2.55946 2.56709 2.57613 2.59090 2.59695 2.60718 2.61950 2.63239 2.64217 2.64701 2.65501 2.66044 2.66913 2.68439 2.69834 2.71093 2.71633 2.72311 2.73280 2.73452 2.74186 2.74650 2.76122 2.77614 2.78107 2.79022 2.79604 2.79736 2.80576 2.81850 2.83777 2.84174 2.85700 2.86526 2.86986 2.89241 2.89818 2.91456 2.92910 2.93341 2.94032 2.95322 2.95824 2.96241 2.97643 2.99932 3.00436 3.02121 3.03355 3.06313 3.09826 3.11530 3.15593 3.17625 3.18543 3.19851 3.24980 3.28332 3.30727 3.33774 3.34882 3.37680 3.40101 3.46911 3.49806 3.51705 3.52250 3.55253 3.63030 3.66143 3.69105 3.70862 3.79091 3.79771 3.81222 3.81701 3.82226 3.82994 3.83693 3.85779 3.86324 3.88209 3.98978 3.99568 4.01976 4.03851 4.06481 4.15465 4.15891 4.17616 4.25853 4.29637 4.31042 4.36009 4.84645 4.86933 4.90807 5.13961 5.27016 5.78376 8.00825 17.38825 17.52694 17.55905 23.64298 23.80262 23.86121 23.87464 23.88397 23.91293 23.96735 23.97337 23.98622 23.99924 24.01393 24.01732 24.07686 24.09949 24.19417 35.55780 50.01964 189.19287 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 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.256015 -0.396131 0.379964 -0.437051 0.564102 -0.636012 -0.735160 -0.653343 -0.220575 -0.239879 -0.547108 -0.737373 1.277860 -0.270190 -0.880345 -0.244877 -0.263482 -0.170332 0.184753 0.158516 0.169649 0.165899 0.183339 0.160410 0.151797 0.151103 0.166649 0.152994 0.167232 0.198720 0.198563 0.153812 0.159073 0.163847 0.235946 0.227178 0.156833 0.161041 0.162030 0.163055 0.161477 -0.00000 2.1851 0.7929 4.1609 4.7662 -108.7419 -114.9874 -119.9522 1.6747 2.4866 -2.2132 5.8186 -0.4269 -5.3917 1.6747 2.4866 -2.2132 63.7571 9.4978 19.5033 -16.2845 -1.1989 11.9104 -6.4547 1.7597 1.6128 -7.1368 -4483.8594 -2260.5696 -794.2671 2.9777 -33.2904 -11.5801 2.1398 3.4983 -13.2892 -1014.3834 -796.3212 -493.0851 7.1884 9.2574 -10.9162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-323 APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum esprocarb CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1113.91803 RMSD=7.466e-09 PG=C01 [X(C15H23N1O1S1)] 0 -0.4750083618 2.2806173303 0.2272747764 0 0.3246374202 0.3722218896 1.890151328 0 1.6717199203 0.6319865409 0.0574456699 0 2.5090325601 -0.541356638 0.435999729 0 2.1607605395 -1.7723743379 -0.4419472921 0 3.9942688054 -0.172146483 0.4153860994 0 2.8887163309 -3.0231530395 0.0714536703 0 0.6487974462 -2.0311884311 -0.4961252069 0 1.9232646511 1.2625176756 -1.2530257771 0 0.60659504 0.9326823048 0.8283892558 0 2.6637203532 2.596171774 -1.1690759777 0 -2.0652284582 1.6999235381 0.9711103107 0 -2.5466153564 0.3995275595 0.3831940582 0 -2.584241887 -0.7598328354 1.1633398481 0 -2.9385850153 0.3228433652 -0.9598519065 0 -2.9944441384 -1.9750032437 0.6125177126 0 -3.3479884803 -0.8880671036 -1.5118449572 0 -3.372000756 -2.0441644405 -0.7272590268 0 2.231634166 -0.7794949817 1.4620289779 0 2.5127701699 -1.5721918351 -1.4611575262 0 4.1731631172 0.7289938393 1.0057327501 0 4.5851685159 -0.9784410459 0.8520648482 0 4.3602665994 0.0000547621 -0.6002518479 0 2.6210156888 -3.2252304503 1.1145791998 0 2.601539853 -3.8959461848 -0.5217140358 0 3.974830944 -2.9275904779 0.0123270011 0 0.0980465973 -1.1866316158 -0.9169729079 0 0.4385242847 -2.9056388346 -1.1182024329 0 0.2506264094 -2.227139254 0.5036486908 0 2.5080792719 0.5567235035 -1.8407129956 0 0.9719930471 1.3839240272 -1.7731984871 0 2.0997969109 3.3370301774 -0.5971576606 0 3.641853816 2.475157679 -0.699609179 0 2.8124569087 2.991822936 -2.1778455126 0 -2.7530733765 2.5189135754 0.7499046813 0 -1.9396670409 1.6340520046 2.0502178079 0 -2.2781302459 -0.7130522539 2.2020065721 0 -2.9106918808 1.2156200825 -1.5758480375 0 -3.0092481022 -2.8668590311 1.2291164881 0 -3.6464345818 -0.9322001061 -2.5534617857 0 -3.6839782956 -2.9887175521 -1.1586276281 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H23NOS)] 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 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.475,2.2806,.2273;.3246,.3722,1.8902;1.6717,.632,.0574;2.509,-.5414,.436;2.1608,-1.7724,-.4419;3.9943,-.1721,.4154;2.8887,-3.0232,.0715;.6488,-2.0312,-.4961;1.9233,1.2625,-1.253;.6066,.9327,.8284;2.6637,2.5962,-1.1691;-2.0652,1.6999,.9711;-2.5466,.3995,.3832;-2.5842,-.7598,1.1633;-2.9386,.3228,-.9599;-2.9944,-1.975,.6125;-3.348,-.8881,-1.5118;-3.372,-2.0442,-.7273;2.2316,-.7795,1.462;2.5128,-1.5722,-1.4612;4.1732,.729,1.0057;4.5852,-.9784,.8521;4.3603,.0001,-.6003;2.621,-3.2252,1.1146;2.6015,-3.8959,-.5217;3.9748,-2.9276,.0123;.098,-1.1866,-.917;.4385,-2.9056,-1.1182;.2506,-2.2271,.5036;2.5081,.5567,-1.8407;.972,1.3839,-1.7732;2.0998,3.337,-.5972;3.6419,2.4752,-.6996;2.8125,2.9918,-2.1778;-2.7531,2.5189,.7499;-1.9397,1.6341,2.0502;-2.2781,-.7131,2.202;-2.9107,1.2156,-1.5758;-3.0092,-2.8669,1.2291;-3.6464,-.9322,-2.5535;-3.684,-2.9887,-1.1586; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocar #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 esprocarb CONF22 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1025 A 917 A 917 1311 1025 72 72 1537.8126190138 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 -0.0483910137 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.654537 0.000000 2.712060 2.289305 0.000000 4.112372 2.778626 1.490346 0.000000 4.880766 3.661875 2.503898 1.551609 0.000000 5.101556 3.992175 2.483744 1.530578 2.580214 0.000000 6.282428 4.627173 3.852444 2.537000 1.535561 3.077137 0.000000 4.514191 3.402319 2.906082 2.559088 1.534911 3.934345 2.514632 0.000000 2.996586 3.637004 1.475866 2.539664 3.150369 3.021741 4.588389 3.611878 0.000000 1.829791 1.233270 1.348801 2.438448 3.368459 3.587137 4.629218 3.246637 2.484894 0.000000 3.449781 4.447037 2.519215 3.527645 4.457116 3.456077 5.759023 5.091683 1.527729 3.314940 0.000000 1.849134 2.884248 3.992500 5.121869 5.649121 6.366395 6.903507 4.841478 4.587612 2.783464 5.267506 0.000000 2.802564 3.242801 4.237275 5.142726 5.249515 6.565898 6.430766 4.110018 4.837540 3.228806 5.863650 1.506124 0.000000 3.816991 3.204900 4.612307 5.149583 5.110502 6.646925 6.022301 3.850028 5.499667 3.627429 6.651619 2.521255 1.397913 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4044,-2.3328,-.1541;.2489,-.4089,-1.8625;1.63,-.5428,-.0416;2.3835,.6756,-.4525;1.9639,1.898,.4061;3.8901,.4058,-.4428;2.6017,3.1837,-.1397;.4388,2.0573,.4737;1.9369,-1.1294,1.2774;.5788,-.9284,-.7938;2.7632,-2.4126,1.2099;-2.0376,-1.8732,-.8895;-2.5978,-.5961,-.3206;-2.7206,.5426,-1.1221;-2.9794,-.519,1.0254;-3.2045,1.7386,-.5895;-3.4622,.6728,1.5592;-3.5713,1.8091,.7532;2.0798,.8746,-1.4794;2.3394,1.7416,1.4246;4.1219,-.493,-1.0181;4.4215,1.2406,-.9018;4.2777,.2782,.5714;2.3099,3.3471,-1.1831;2.2637,4.0472,.4403;3.6923,3.1613,-.0919;-.0502,1.1867,.9171;.1777,2.9281,1.0816;.0177,2.2068,-.5247;2.48,-.375,1.8445;1.0015,-1.3031,1.8113;2.2435,-3.2003,.659;3.7261,-2.2365,.7264;2.9488,-2.7776,2.2241;-2.6672,-2.7313,-.6445;-1.9284,-1.8205,-1.9712;-2.4233,.4957,-2.1633;-2.8857,-1.3957,1.6578;-3.2851,2.6152,-1.2227;-3.7516,.7177,2.6033;-3.9405,2.7393,1.1703; 0.5165864 0.2916235 0.2252097 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= 917 RedAO= T EigKep= 1.19D-06 NBF= 917 NBsUse= 917 1.00D-06 EigRej= -1.00D+00 NBFU= 917 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= 1024 1024 1024 1024 1024 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.92401340885 -1113.96990646419 -0.045893055341 -1113.96985303551 0.000053428681 -1113.97013042811 -0.000277392599 -1113.97014508795 -0.000014659834 -1113.97014827636 -0.000003188416 -1113.97014862275 -0.000000346385 -1113.97014863790 -0.000000015149 -1113.97014864044 -0.000000002540 -1113.97014864064 -0.000000000201 -1113.97014864051 0.000000000124 -1113.97014864037 0.000000000146 -1113.97014864 12 1.109811298053e+03 -5.686206476046e+03 1.924649873722e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244597219 LenY= 4243545569 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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0.13163 0.13691 0.13807 0.14127 0.14219 0.14850 0.15098 0.15561 0.15851 0.16106 0.16496 0.16708 0.17335 0.17375 0.17505 0.17562 0.18205 0.18287 0.18551 0.18908 0.19077 0.19222 0.19509 0.19835 0.19990 0.20317 0.20491 0.20644 0.21171 0.21393 0.21620 0.21824 0.22143 0.22333 0.22761 0.22886 0.23141 0.23380 0.23541 0.23854 0.24085 0.24463 0.24701 0.25344 0.25673 0.26008 0.26183 0.26778 0.26887 0.26946 0.27386 0.27629 0.27862 0.28349 0.28702 0.28947 0.29234 0.29446 0.29752 0.30106 0.30519 0.30872 0.31021 0.31770 0.32057 0.32212 0.32504 0.33140 0.33395 0.33915 0.34173 0.34478 0.34850 0.35320 0.35858 0.36464 0.36567 0.37348 0.37497 0.37769 0.38089 0.38632 0.39792 0.39935 0.40249 0.40473 0.40931 0.41065 0.41595 0.42162 0.42311 0.42652 0.43102 0.43897 0.44521 0.44948 0.46108 0.46186 0.46721 0.47317 0.47517 0.48348 0.48497 0.48915 0.49408 0.50011 0.50236 0.50424 0.51215 0.51464 0.51652 0.52032 0.52324 0.53465 0.53798 0.54485 0.54583 0.54933 0.55407 0.55723 0.56022 0.56198 0.56552 0.57147 0.57738 0.57921 0.58090 0.58470 0.58739 0.59275 0.59559 0.59897 0.60284 0.60595 0.60986 0.61303 0.61772 0.61899 0.62017 0.62669 0.62784 0.63330 0.63682 0.64566 0.64719 0.65287 0.65509 0.66155 0.66690 0.66786 0.67511 0.67815 0.68068 0.68678 0.69317 0.69741 0.70310 0.70527 0.70938 0.71114 0.71567 0.72124 0.72202 0.72593 0.73329 0.73962 0.74501 0.74830 0.75865 0.76099 0.76853 0.76935 0.77718 0.78220 0.78684 0.78926 0.79168 0.80087 0.80804 0.81362 0.81444 0.81846 0.82698 0.83146 0.83352 0.83898 0.84071 0.85673 0.86326 0.86799 0.87572 0.88771 0.89443 0.90014 0.91033 0.91142 0.91903 0.92694 0.93200 0.94062 0.95000 0.95381 0.96102 0.96634 0.97495 0.98057 0.98784 0.99095 0.99837 1.00366 1.01433 1.02099 1.02247 1.02868 1.03740 1.04659 1.05617 1.06089 1.06264 1.06950 1.08140 1.08205 1.08867 1.09232 1.09674 1.10075 1.11333 1.11700 1.12221 1.12574 1.12789 1.13129 1.13265 1.13777 1.14797 1.15213 1.15352 1.15776 1.16531 1.17102 1.17309 1.17820 1.18582 1.18810 1.19357 1.20080 1.20511 1.20737 1.20978 1.21621 1.21824 1.22818 1.22985 1.23686 1.24316 1.24422 1.25074 1.25391 1.25661 1.26192 1.26468 1.26917 1.27854 1.28016 1.28829 1.29357 1.30023 1.30039 1.30774 1.31071 1.31724 1.32591 1.33154 1.33757 1.34232 1.34917 1.35397 1.35610 1.35896 1.36476 1.37007 1.37539 1.37903 1.38625 1.39200 1.39260 1.39638 1.40342 1.41161 1.41409 1.41872 1.42275 1.42491 1.43707 1.44030 1.44191 1.44934 1.45449 1.46131 1.46680 1.47157 1.47449 1.48411 1.49201 1.50116 1.50222 1.50652 1.51231 1.51365 1.51866 1.53290 1.53924 1.54113 1.54493 1.55808 1.56355 1.56975 1.57160 1.57447 1.58031 1.58427 1.59670 1.60430 1.60861 1.61388 1.61633 1.62706 1.63767 1.65005 1.65164 1.65587 1.67299 1.68126 1.68612 1.69157 1.70590 1.71936 1.72418 1.72753 1.74639 1.75202 1.76188 1.76951 1.77868 1.78831 1.79620 1.80407 1.80966 1.83097 1.83489 1.85443 1.86114 1.87000 1.88793 1.89656 1.90334 1.90700 1.91910 1.92896 1.94465 1.94752 1.95181 1.95935 1.97342 1.97615 1.98299 1.99016 1.99378 2.01410 2.01829 2.02545 2.03799 2.03956 2.05812 2.06196 2.06974 2.07488 2.08194 2.08794 2.09220 2.10240 2.10530 2.11759 2.12576 2.13897 2.14387 2.15108 2.15817 2.17469 2.18602 2.18647 2.20141 2.21433 2.22083 2.24566 2.25382 2.26279 2.27721 2.28398 2.29307 2.31515 2.32634 2.34547 2.34849 2.36130 2.37868 2.39067 2.40187 2.41542 2.42613 2.43308 2.44320 2.46917 2.48052 2.48982 2.50551 2.52335 2.54050 2.54754 2.55687 2.59706 2.63026 2.64327 2.66185 2.67527 2.68009 2.70296 2.70756 2.75091 2.75632 2.76933 2.78128 2.79367 2.80188 2.80534 2.81769 2.82317 2.82971 2.83270 2.84267 2.85167 2.86264 2.87523 2.88377 2.88682 2.88968 2.89680 2.90037 2.91246 2.92317 2.93066 2.93976 2.94423 2.95276 2.95778 2.96370 2.96942 2.97326 2.98277 2.99397 3.00168 3.00383 3.03066 3.03257 3.04402 3.04486 3.05775 3.05933 3.08373 3.09138 3.10229 3.10621 3.12091 3.12387 3.12829 3.14399 3.14795 3.15329 3.15812 3.16414 3.17482 3.18684 3.20044 3.20451 3.21571 3.22366 3.23213 3.23526 3.23921 3.24788 3.25464 3.26262 3.26905 3.27223 3.28426 3.28846 3.29539 3.29993 3.31057 3.31187 3.33071 3.34111 3.34588 3.35082 3.35786 3.36949 3.37887 3.38727 3.38966 3.39596 3.40248 3.41030 3.41501 3.42045 3.43018 3.43716 3.45491 3.46059 3.46597 3.47736 3.48241 3.50643 3.51477 3.52386 3.53292 3.54297 3.55110 3.55942 3.57031 3.57953 3.58465 3.59295 3.60503 3.63004 3.63552 3.64669 3.66525 3.67877 3.69488 3.71860 3.72327 3.72453 3.72510 3.73712 3.74127 3.76238 3.77495 3.77888 3.78121 3.80512 3.81268 3.81966 3.82878 3.84450 3.85190 3.86302 3.87372 3.89209 3.90355 3.91396 3.92601 3.93969 3.95798 3.96618 3.97769 4.00058 4.00354 4.01461 4.04511 4.05573 4.09394 4.11612 4.12441 4.15395 4.17191 4.17861 4.18828 4.19493 4.20435 4.20991 4.22335 4.22691 4.23893 4.27717 4.28270 4.29291 4.30675 4.32393 4.32637 4.32968 4.34218 4.34570 4.34627 4.35059 4.35337 4.36590 4.38084 4.38187 4.38745 4.40173 4.40953 4.41996 4.42244 4.42992 4.44327 4.44437 4.45073 4.46726 4.47972 4.48237 4.48871 4.50671 4.51627 4.52616 4.53198 4.54925 4.55091 4.55870 4.56740 4.57286 4.57589 4.60085 4.61483 4.62283 4.62970 4.63446 4.63976 4.64327 4.65850 4.67239 4.68363 4.68853 4.69632 4.70510 4.71182 4.72046 4.73391 4.75307 4.76016 4.77056 4.78628 4.81042 4.81757 4.83364 4.84937 4.86085 4.86377 4.88269 4.88479 4.90350 4.92925 4.93590 4.95475 4.99662 5.01173 5.01996 5.03871 5.04711 5.09978 5.15894 5.17886 5.18513 5.27568 5.28889 5.32144 5.33355 5.39758 5.43552 5.43805 5.46686 5.48415 5.52373 5.55534 5.56277 5.58352 5.63484 5.70497 5.72395 5.77053 5.78807 5.80100 5.80714 5.81267 5.82227 5.83719 5.84449 5.85151 5.86082 5.88146 5.90918 5.91145 5.94720 5.95781 5.96583 5.98281 6.00073 6.00622 6.23607 6.29398 6.59934 6.64065 6.94465 7.11368 7.12102 7.15676 7.16297 7.19045 7.19837 7.21509 7.22723 7.24473 7.26981 7.27252 7.28441 7.30875 7.31487 7.31953 7.32209 7.32889 7.34347 7.35887 7.38110 7.38399 7.40856 7.41233 7.45091 7.45470 7.47052 7.47811 7.48328 7.49282 7.52351 7.54949 7.57133 7.58009 7.64435 7.64927 7.67193 7.71501 7.73940 7.74287 7.76760 7.77939 7.78367 7.83394 7.84698 7.87349 7.90676 7.93163 7.95419 7.96341 7.97379 7.98117 7.98680 7.99829 8.01229 8.04191 8.08438 8.10677 8.12627 8.17988 8.24131 8.25185 8.28991 8.30052 8.31849 8.32171 8.34713 8.39429 8.44127 8.45567 8.47654 8.49218 8.53238 8.65323 8.68354 8.80097 9.38927 10.61332 10.67383 10.92167 11.22234 11.39698 14.46514 14.49799 14.69106 14.80832 15.10492 17.57154 17.97875 18.04399 23.95928 24.27674 24.32852 24.37740 24.38679 24.43150 24.50561 24.52359 24.53459 24.95206 24.98484 25.12048 25.36915 25.40698 25.79341 36.18402 50.44451 189.55967 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 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.343175 -0.776440 0.043802 -0.431804 0.595996 -0.452299 -0.499331 -0.857081 -0.145620 0.575871 -0.527956 -0.588020 1.665973 -0.470692 -0.743984 -0.241180 -0.298154 -0.292569 0.169676 0.136953 0.149231 0.166631 0.175470 0.153812 0.146221 0.157486 0.189165 0.155045 0.181788 0.183299 0.211162 0.169737 0.163136 0.158388 0.188320 0.170859 0.148090 0.154460 0.151280 0.153797 0.152656 -0.00000 2.1724 0.7310 4.1306 4.7239 -108.6588 -114.8712 -119.7611 1.6825 2.5486 -2.1921 5.7715 -0.4408 -5.3307 1.6825 2.5486 -2.1921 62.4305 7.9285 18.9131 -16.1121 -1.9051 11.5290 -5.9869 1.6148 1.5038 -6.8917 -4476.9998 -2259.8115 -793.8484 3.6984 -31.0608 -11.4481 2.5773 4.0264 -12.8685 -1016.3973 -797.1028 -492.9244 7.5623 9.3598 -10.3093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-323 APULGAR 2022-11-15T00:00:00.000 0 Single Point esprocarb CONF22water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1113.9701486 RMSD=2.388e-09 Dipole=0.8520741,-0.1994087,-1.6396177 Quadrupole=4.3914098,-0.407768,-3.9836419,-0.9206213,-1.9019459,-1.6733942 PG=C01 [X(C15H23N1O1S1)] 0 -0.4750083618 2.2806173303 0.2272747764 0 0.3246374202 0.3722218896 1.890151328 0 1.6717199203 0.6319865409 0.0574456699 0 2.5090325601 -0.541356638 0.435999729 0 2.1607605395 -1.7723743379 -0.4419472921 0 3.9942688054 -0.172146483 0.4153860994 0 2.8887163309 -3.0231530395 0.0714536703 0 0.6487974462 -2.0311884311 -0.4961252069 0 1.9232646511 1.2625176756 -1.2530257771 0 0.60659504 0.9326823048 0.8283892558 0 2.6637203532 2.596171774 -1.1690759777 0 -2.0652284582 1.6999235381 0.9711103107 0 -2.5466153564 0.3995275595 0.3831940582 0 -2.584241887 -0.7598328354 1.1633398481 0 -2.9385850153 0.3228433652 -0.9598519065 0 -2.9944441384 -1.9750032437 0.6125177126 0 -3.3479884803 -0.8880671036 -1.5118449572 0 -3.372000756 -2.0441644405 -0.7272590268 0 2.231634166 -0.7794949817 1.4620289779 0 2.5127701699 -1.5721918351 -1.4611575262 0 4.1731631172 0.7289938393 1.0057327501 0 4.5851685159 -0.9784410459 0.8520648482 0 4.3602665994 0.0000547621 -0.6002518479 0 2.6210156888 -3.2252304503 1.1145791998 0 2.601539853 -3.8959461848 -0.5217140358 0 3.974830944 -2.9275904779 0.0123270011 0 0.0980465973 -1.1866316158 -0.9169729079 0 0.4385242847 -2.9056388346 -1.1182024329 0 0.2506264094 -2.227139254 0.5036486908 0 2.5080792719 0.5567235035 -1.8407129956 0 0.9719930471 1.3839240272 -1.7731984871 0 2.0997969109 3.3370301774 -0.5971576606 0 3.641853816 2.475157679 -0.699609179 0 2.8124569087 2.991822936 -2.1778455126 0 -2.7530733765 2.5189135754 0.7499046813 0 -1.9396670409 1.6340520046 2.0502178079 0 -2.2781302459 -0.7130522539 2.2020065721 0 -2.9106918808 1.2156200825 -1.5758480375 0 -3.0092481022 -2.8668590311 1.2291164881 0 -3.6464345818 -0.9322001061 -2.5534617857 0 -3.6839782956 -2.9887175521 -1.1586276281