Gaussian 16 GINC-CIBELES2-332 APULGAR Optimization ethofumesate CONF50 gas EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 534 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C13H18O5S)] C1[X(C13H18O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 268.2010999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7941,-.209,.1872;-2.4208,.7771,-1.2604;-3.741,-.1821,.3664;2.5666,.5493,.9481;4.835,-.2635,1.1759;3.299,-1.3973,-.4635;-1.8462,-1.3878,-.4709;-3.0226,-.4273,-.7767;-.7508,-.3816,-.2364;-1.5221,-2.2046,-1.7271;-2.0965,-2.3148,.7103;-1.1683,.8347,-.7561;.4997,-.5146,.3214;-.3611,1.9532,-.7418;1.3234,.6078,.3409;.9073,1.8207,-.184;-4.9172,.5853,.2021;-5.6673,.5944,1.514;4.2241,.98,-1.0678;-3.672,-.7902,-1.5858;-.6062,-2.7777,-1.5817;-2.3259,-2.9089,-1.9516;-1.3755,-1.5678,-2.6005;-2.2561,-1.7676,1.6362;-2.9641,-2.952,.5354;-1.2363,-2.9714,.85;.8372,-1.4531,.7404;-.6993,2.9007,-1.1378;1.5651,2.6786,-.1296;-4.6748,1.6084,-.1027;-5.542,.1516,-.5915;-5.0644,1.0353,2.3075;-6.5786,1.1841,1.4181;-5.9474,-.4137,1.8182;3.3814,1.1325,-1.7385;4.518,1.9148,-.5976;5.0631,.5704,-1.6274; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393132/Gau-18327.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393132/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofumesat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 ethofumesate CONF50 gas 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6312 1.4366 1.4424 1.7814 1.4306 1.3515 1.3722 1.4139 1.3847 1.5492 1.5058 1.5331 1.5222 1.0991 1.3869 1.3758 1.0901 1.092 1.0908 1.0873 1.0906 1.0912 1.3794 1.3923 1.0818 1.3919 1.0812 1.3856 1.0825 1.5113 1.0948 1.0991 1.0896 1.0897 1.0896 1.0878 1.0869 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 103.994 109.5768 101.5357 121.8618 109.5898 108.3575 107.4334 115.831 119.3839 99.717 109.2151 113.9463 109.2605 113.9392 110.2502 110.5773 105.6209 106.1244 110.1152 111.2722 112.9079 107.9835 131.2818 120.6829 110.3874 110.8845 111.9268 107.8702 107.5081 108.106 112.2353 111.2384 109.6428 108.2916 108.0306 107.223 112.4193 125.5037 122.0769 117.7427 121.6313 120.6241 117.3999 121.5821 121.015 120.2119 118.2118 121.51 120.5857 119.8991 119.4861 108.3773 110.8114 110.04 110.2394 110.305 107.0733 111.1013 109.9927 111.3658 107.9296 108.259 108.0729 109.9365 109.5461 107.2811 110.8345 109.4411 109.7312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 34 -171.0334 -39.2725 75.1677 -62.2636 59.7589 178.8132 -171.8122 -49.7897 69.2647 53.0797 175.1022 -65.8435 93.9454 -25.1589 -145.2623 14.8295 -165.3097 69.1919 -174.4613 -48.4861 172.4346 -66.4842 51.7433 75.9371 -106.979 24.8427 -94.5676 140.3876 -89.6194 150.9704 25.9256 146.6115 27.2013 -97.8435 -16.6172 166.0549 97.8101 -79.5179 -138.3911 44.2809 171.5727 -68.9426 51.865 63.4459 -177.0695 -56.2618 -62.5023 56.9824 177.7901 -61.0907 60.42 178.8453 52.4391 173.9497 -67.625 175.7015 -62.7879 55.6374 2.3377 -177.5284 -179.9969 0.1369 176.8943 -3.5982 -0.1503 179.3572 -179.6775 0.9415 0.1705 -179.2105 176.8412 -0.1446 -2.6715 -179.6573 -0.4614 -178.4877 178.9234 0.897 -176.5833 1.4512 0.4608 178.4953 60.2937 179.7351 -60.4755 -61.1403 58.3011 178.0905 -179.1796 -59.7382 60.0513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 553 A 534 A 842 553 1693.6432996233 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 534 RedAO= T EigKep= 1.27D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 5.94D-07 NBFU= 532 Berny optimization. local minimum Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00351 0.00469 0.00549 0.00662 0.00721 0.01553 0.01654 0.01904 0.01971 0.02069 0.02217 0.02242 0.02284 0.02288 0.02316 0.02325 0.02359 0.04317 0.04986 0.05454 0.05502 0.05532 0.05623 0.05630 0.05712 0.05777 0.05792 0.05818 0.06165 0.06327 0.06383 0.08465 0.08775 0.09554 0.10586 0.11349 0.11406 0.13652 0.14999 0.15603 0.15962 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16031 0.16046 0.16127 0.16393 0.17517 0.17707 0.19051 0.19891 0.20746 0.21973 0.22363 0.22553 0.23891 0.24239 0.24723 0.25933 0.27418 0.27797 0.28502 0.29425 0.30618 0.31059 0.31817 0.33061 0.33775 0.34005 0.34458 0.34596 0.34698 0.34742 0.34763 0.34815 0.34855 0.34878 0.34958 0.35057 0.35094 0.35189 0.35395 0.35721 0.35854 0.36089 0.38717 0.41817 0.42866 0.43736 0.46649 0.47721 0.48282 0.49530 0.51490 0.52099 0.53646 0.93496 1.01361 -1.08423178e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.14604 2.73640 2.75115 3.40054 2.75411 2.58551 2.62039 2.71167 2.65341 2.94485 2.86518 2.91705 2.89368 2.07111 2.63384 2.61365 2.06407 2.06792 2.06574 2.05816 2.06524 2.06606 2.61930 2.64035 2.04394 2.64223 2.04546 2.62922 2.04678 2.86479 2.06867 2.07811 2.06403 2.06597 2.06434 2.05760 2.05637 2.05840 1.81850 1.90660 1.76813 2.12167 1.91845 1.89665 1.86790 2.00358 2.07800 1.74472 1.90244 1.98083 1.90892 1.98664 1.93111 1.92350 1.84697 1.83882 1.92835 1.93922 1.98225 1.89333 2.28859 2.10024 1.92192 1.92898 1.94019 1.89198 1.88570 1.89377 1.94157 1.93338 1.91222 1.89036 1.90029 1.88479 1.96476 2.18151 2.13685 2.05300 2.13757 2.09240 2.04846 2.11349 2.12121 2.10097 2.05112 2.12999 2.09772 2.10907 2.07611 1.88213 1.90953 1.90379 1.94292 1.93931 1.88584 1.92682 1.92308 1.93169 1.89382 1.89225 1.89529 1.88917 1.88486 1.85941 1.95104 1.93499 1.94058 -3.06898 -0.77721 1.22212 -1.01992 1.09531 -3.10174 -2.93592 -0.82069 1.26545 0.98683 3.10205 -1.09500 1.67010 -0.41503 -2.51976 0.24310 -2.91060 1.15826 -3.08993 -0.87327 3.10275 -1.06473 0.99477 1.24604 -1.94492 0.41181 -1.67013 2.42046 -1.58881 2.61243 0.41983 2.53367 0.45173 -1.74087 -0.27799 2.91321 1.71768 -1.37430 -2.39569 0.79552 2.99662 -1.19667 0.90738 1.10527 -3.08802 -0.98397 -1.09668 0.99321 3.09727 -1.02059 1.08303 -3.12257 0.95978 3.06340 -1.14221 3.11760 -1.06196 1.01562 0.03952 -3.09031 3.13782 0.00799 3.07264 -0.04641 -0.01443 -3.13348 -3.12400 0.02572 0.00434 -3.12912 3.09912 0.00917 -0.06441 3.12883 -0.00966 -3.12530 3.12377 0.00813 -3.08834 0.02779 0.00302 3.11915 1.05376 -3.13788 -1.04138 -1.04100 1.05055 -3.13614 3.13936 -1.05228 1.04422 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 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-0.00019 -0.00019 -0.00013 -0.00010 -0.00010 -0.00011 -0.00008 -0.00010 0.00003 0.00006 0.00002 0.00004 0.00007 0.00003 0.00004 0.00008 0.00003 -0.00000 0.00001 0.00001 0.00002 -0.00009 -0.00008 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00009 0.00008 0.00009 -0.00001 0.00003 0.00000 0.00003 0.00007 0.00004 -0.00005 -0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00000 -0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00004 0.00000 -0.00001 -0.00002 -0.00004 -0.00005 -0.00006 -0.00012 0.00002 0.00002 0.00005 -0.00004 0.00001 0.00001 0.00003 0.00007 -0.00003 -0.00004 -0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00006 -0.00001 -0.00002 -0.00004 -0.00004 0.00000 -0.00000 0.00004 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00011 -0.00012 -0.00011 -0.00021 -0.00022 -0.00024 -0.00023 -0.00023 -0.00025 -0.00020 -0.00021 -0.00023 -0.00000 -0.00002 -0.00005 0.00003 0.00001 -0.00012 -0.00012 -0.00007 -0.00004 -0.00004 -0.00003 -0.00009 -0.00011 0.00002 0.00005 0.00003 0.00002 0.00005 0.00003 0.00002 0.00005 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00007 -0.00006 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00008 0.00008 0.00008 0.00001 0.00005 0.00002 0.00004 0.00008 0.00006 -0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00004 0.00003 0.00002 -0.00000 -0.00001 -0.00001 3.14592 2.73641 2.75118 3.40059 2.75406 2.58551 2.62039 2.71170 2.65349 2.94482 2.86515 2.91704 2.89370 2.07111 2.63382 2.61365 2.06406 2.06791 2.06574 2.05815 2.06523 2.06606 2.61928 2.64032 2.04394 2.64223 2.04545 2.62919 2.04677 2.86478 2.06865 2.07810 2.06402 2.06597 2.06433 2.05760 2.05636 2.05839 1.81851 1.90660 1.76814 2.12166 1.91845 1.89664 1.86789 2.00355 2.07797 1.74472 1.90245 1.98090 1.90892 1.98662 1.93107 1.92346 1.84698 1.83882 1.92839 1.93920 1.98227 1.89333 2.28860 2.10024 1.92192 1.92898 1.94021 1.89197 1.88569 1.89377 1.94160 1.93339 1.91221 1.89036 1.90027 1.88477 1.96475 2.18150 2.13688 2.05298 2.13759 2.09240 2.04844 2.11349 2.12122 2.10097 2.05108 2.13003 2.09770 2.10907 2.07613 1.88211 1.90951 1.90378 1.94293 1.93932 1.88586 1.92683 1.92308 1.93169 1.89380 1.89225 1.89528 1.88918 1.88483 1.85940 1.95104 1.93501 1.94057 -3.06909 -0.77733 1.22201 -1.02013 1.09510 -3.10198 -2.93614 -0.82092 1.26519 0.98663 3.10185 -1.09523 1.67010 -0.41505 -2.51981 0.24313 -2.91059 1.15814 -3.09004 -0.87334 3.10271 -1.06477 0.99473 1.24595 -1.94502 0.41183 -1.67008 2.42049 -1.58880 2.61248 0.41986 2.53369 0.45178 -1.74083 -0.27799 2.91322 1.71770 -1.37428 -2.39575 0.79546 2.99664 -1.19666 0.90740 1.10529 -3.08801 -0.98396 -1.09660 0.99329 3.09734 -1.02057 1.08308 -3.12255 0.95982 3.06348 -1.14215 3.11759 -1.06194 1.01562 0.03951 -3.09031 3.13780 0.00798 3.07263 -0.04644 -0.01443 -3.13350 -3.12398 0.02573 0.00434 -3.12913 3.09910 0.00917 -0.06441 3.12885 -0.00965 -3.12530 3.12378 0.00813 -3.08832 0.02782 0.00301 3.11915 1.05378 -3.13786 -1.04137 -1.04097 1.05058 -3.13611 3.13936 -1.05229 1.04421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.000854 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.433117e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6648 1.448 1.4558 1.7995 1.4574 1.3682 1.3866 1.435 1.4041 1.5583 1.5162 1.5436 1.5313 1.096 1.3938 1.3831 1.0923 1.0943 1.0931 1.0891 1.0929 1.0933 1.3861 1.3972 1.0816 1.3982 1.0824 1.3913 1.0831 1.516 1.0947 1.0997 1.0922 1.0933 1.0924 1.0888 1.0882 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 104.1922 109.2399 101.3064 121.5626 109.9191 108.6698 107.0227 114.7967 119.0607 99.9648 109.002 113.4933 109.3733 113.8262 110.6446 110.2086 105.8238 105.3566 110.4864 111.1093 113.5743 108.4799 131.1267 120.335 110.1177 110.5224 111.165 108.4022 108.0425 108.5051 111.2439 110.7743 109.562 108.3094 108.8786 107.9906 112.5722 124.9915 122.4326 117.6284 122.4736 119.8854 117.368 121.0939 121.5364 120.3768 117.5207 122.0395 120.1905 120.8407 118.9525 107.838 109.4078 109.0793 111.3213 111.1143 108.0507 110.3985 110.1842 110.6777 108.5076 108.4178 108.5919 108.2413 107.9942 106.5363 111.7862 110.8665 111.1868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 -175.8396 -44.5311 70.0224 -58.4368 62.7568 -177.7166 -168.2156 -47.022 72.5047 56.541 177.7346 -62.7387 95.6898 -23.7796 -144.3714 13.9289 -166.7651 66.3633 -177.0398 -50.0347 177.7744 -61.0044 56.9959 71.3928 -111.4355 23.5951 -95.6913 138.6821 -91.0323 149.6812 24.0546 145.1687 25.8822 -99.7444 -15.9277 166.9149 98.4161 -78.7414 -137.2628 45.5798 171.6935 -68.5643 51.989 63.3272 -176.9307 -56.3774 -62.8352 56.9069 177.4602 -58.4752 62.0531 -178.9102 54.9914 175.5197 -65.4436 178.6256 -60.8461 58.1907 2.2646 -177.0618 179.784 0.4575 176.0491 -2.6592 -0.827 -179.5352 -178.992 1.4736 0.2488 -179.2856 177.5664 0.5254 -3.6905 179.2685 -0.5533 -179.0665 178.9788 0.4657 -176.9487 1.5924 0.1729 178.7139 60.3761 -179.787 -59.6664 -59.645 60.1919 -179.6875 179.872 -60.2912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0397800352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2010999999998 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9247,.2119,-.3016;-2.3124,-.8509,1.2139;-3.6806,.076,-.4329;2.7186,-.6967,-1.0027;5.036,.0982,-1.223;3.3856,1.5075,.0859;-1.7367,1.308,.3203;-2.9211,.3655,.6906;-.6367,.2829,.1254;-1.4002,2.1948,1.5381;-2.0058,2.1693,-.9169;-1.0473,-.9199,.6975;.62,.3936,-.4417;-.233,-2.0409,.7362;1.4509,-.7288,-.3998;1.0435,-1.9276,.177;-4.8383,-.7345,-.1842;-5.5759,-.9059,-1.4975;4.2631,-.74,1.1875;-3.5487,.7488,1.5033;-.4825,2.757,1.3515;-2.2088,2.907,1.7291;-1.2504,1.5908,2.4368;-2.2206,1.5523,-1.7882;-2.8567,2.8342,-.7487;-1.1302,2.7887,-1.1292;.9767,1.3119,-.8883;-.5783,-2.9677,1.1759;1.7207,-2.7729,.1633;-4.5251,-1.7002,.2253;-5.4719,-.2364,.5639;-4.9357,-1.3993,-2.2322;-6.4705,-1.517,-1.3507;-5.8786,.0638,-1.8994;3.3417,-.8113,1.7632;4.627,-1.7199,.8847;5.0244,-.1909,1.7401; 0.8264136 0.1626450 0.1535819 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= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 534 RedAO= T EigKep= 1.35D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.33D-07 NBFU= 532 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= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 1 -1.38190208e+00 -7.86762420e-01 1.23534217e+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 16 8 8 8 8 8 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 0.005681992 0.004726000 -0.004933917 -0.008237364 0.011574387 -0.010023568 0.000468272 -0.003478121 0.010271010 0.000554484 0.004893460 0.010689810 0.011129313 -0.001346864 0.009362971 -0.005524882 -0.013243559 -0.006077002 0.000404071 -0.002880973 0.001050913 -0.002930891 -0.011448097 -0.006659625 0.000812381 -0.001898481 0.000569939 0.001119812 -0.003511610 -0.004720004 -0.000103606 -0.003644982 0.003934513 0.007571799 0.002558678 0.002568132 0.000817624 -0.004368175 0.003591225 -0.000993501 0.004891859 -0.002253936 -0.008390548 0.000275788 -0.003467731 0.002994490 0.005283445 0.000163780 -0.009203348 0.006363167 -0.001655868 -0.001938349 0.000307789 0.002686859 0.003550857 0.006103455 -0.007744456 0.000234539 0.001148699 0.000878074 0.001489241 -0.000535159 0.000729517 -0.001738305 -0.000868244 0.000031357 -0.000116550 0.001867937 -0.000795690 -0.001077767 0.001951445 0.000345711 -0.001808097 -0.000294976 -0.000628522 0.001794468 -0.000756348 -0.000171392 0.001751404 0.000327417 -0.000329879 -0.001078327 0.000499702 -0.000449255 0.001349409 -0.000254588 0.000514561 0.002666144 0.000374350 -0.000792497 0.000462713 -0.001599357 -0.001074545 0.001966022 0.000539465 0.000813805 -0.002180262 0.001490156 -0.000468721 0.000315579 -0.002245497 -0.000024886 -0.002334395 -0.001170265 0.001057229 -0.000217662 0.000264584 0.002616955 0.000739241 -0.001896489 0.000395131 0.013243559 0.004179435 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1280.77731263461 -1280.77731367027 -0.000001035661 -1280.77731365661 0.000000013659 -1280.77731368334 -0.000000026737 -1280.77731368444 -0.000000001091 -1280.77731368457 -0.000000000138 -1280.77731368453 0.000000000049 -1280.77731368456 -0.000000000035 -1280.77731368459 -0.000000000030 -1280.77731368 9 1.276736534963e+03 -6.372262814132e+03 2.132279325545e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 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) PT63370.600S 2022-11-14T21:24:47.000 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 S O O O O O 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 0.470984 -0.051476 0.001858 -0.139979 -0.086182 -0.213333 0.671428 -0.503053 0.884634 -0.539932 -0.546807 -0.814419 0.081496 -0.306599 -0.965505 0.435444 -0.006509 -0.510182 -0.698896 0.149791 0.158498 0.144049 0.149975 0.180800 0.152695 0.142150 0.131256 0.128000 0.127331 0.154237 0.126192 0.147856 0.142071 0.140333 0.224283 0.218435 0.219079 -0.00000 -89.08798 -19.18609 -19.16297 -19.14629 -19.13699 -19.13537 -10.28869 -10.24721 -10.24133 -10.22954 -10.22830 -10.20974 -10.19527 -10.19275 -10.19125 -10.19121 -10.17504 -10.17062 -10.16789 -8.14924 -6.11316 -6.11105 -6.10966 -1.15925 -1.10466 -1.06241 -1.04390 -1.03248 -0.87661 -0.83740 -0.79754 -0.77771 -0.76359 -0.75245 -0.70201 -0.69159 -0.67111 -0.64407 -0.62572 -0.59686 -0.58105 -0.55636 -0.53777 -0.52950 -0.51500 -0.51111 -0.50151 -0.47944 -0.47781 -0.46586 -0.45791 -0.45717 -0.45230 -0.44511 -0.43613 -0.42821 -0.41670 -0.41490 -0.40379 -0.39883 -0.39391 -0.38790 -0.37656 -0.37247 -0.36116 -0.35997 -0.35785 -0.34781 -0.34082 -0.33510 -0.32836 -0.32529 -0.31825 -0.29399 -0.27017 -0.23503 -0.03183 -0.02488 -0.00772 -0.00058 0.00961 0.01140 0.01703 0.02166 0.02653 0.03239 0.03457 0.03802 0.04326 0.04475 0.04872 0.05099 0.05587 0.05892 0.06239 0.06724 0.07286 0.07434 0.07726 0.08149 0.08247 0.08794 0.09315 0.09482 0.09906 0.10167 0.10558 0.10957 0.11357 0.11696 0.11763 0.12277 0.12507 0.13117 0.13274 0.13637 0.13885 0.14362 0.14736 0.15458 0.15602 0.15739 0.16324 0.16511 0.17060 0.17551 0.17923 0.18006 0.18524 0.19023 0.19161 0.19462 0.19830 0.20169 0.20425 0.20513 0.20859 0.20960 0.21287 0.21754 0.22298 0.22503 0.22719 0.23028 0.23580 0.23770 0.23786 0.24318 0.24693 0.24846 0.25189 0.25389 0.26062 0.26484 0.27057 0.27522 0.28119 0.28386 0.28626 0.29016 0.29291 0.30173 0.30602 0.31118 0.31822 0.31828 0.32206 0.32879 0.33243 0.33775 0.33966 0.34543 0.35203 0.35323 0.35574 0.36019 0.36428 0.37013 0.37753 0.39108 0.39358 0.39393 0.39830 0.40264 0.40885 0.41615 0.42335 0.42534 0.43318 0.44542 0.45536 0.46404 0.46828 0.47228 0.47595 0.47892 0.48910 0.50278 0.50456 0.50897 0.52371 0.53129 0.53580 0.54384 0.55091 0.55599 0.56841 0.57630 0.59168 0.59763 0.59931 0.60252 0.60747 0.61524 0.62517 0.63051 0.63488 0.63817 0.64486 0.65265 0.65512 0.66351 0.67203 0.67547 0.67982 0.68532 0.68663 0.69515 0.69638 0.70146 0.70597 0.71546 0.71695 0.72513 0.72686 0.73584 0.74704 0.75003 0.75789 0.76039 0.77582 0.78108 0.79830 0.80678 0.80891 0.82545 0.83756 0.84070 0.84564 0.86490 0.88197 0.89529 0.89891 0.90188 0.91337 0.92265 0.93233 0.95394 0.96600 0.97107 0.98718 0.99247 1.00686 1.01718 1.03116 1.03336 1.04500 1.07652 1.07693 1.08253 1.08629 1.09198 1.10455 1.11799 1.12428 1.13221 1.13863 1.15670 1.16520 1.17526 1.18351 1.18983 1.20513 1.21241 1.22647 1.24581 1.26027 1.27259 1.27555 1.28802 1.29201 1.29940 1.30548 1.32849 1.34466 1.34813 1.37130 1.39431 1.41737 1.42600 1.45141 1.45178 1.46403 1.47050 1.47382 1.48078 1.49862 1.51151 1.51867 1.52677 1.53131 1.53536 1.54315 1.55549 1.56491 1.56800 1.58006 1.58638 1.59450 1.59850 1.60209 1.60987 1.61239 1.61836 1.63342 1.64057 1.64718 1.65358 1.66068 1.67021 1.67264 1.68052 1.69633 1.70039 1.70297 1.71420 1.71876 1.73192 1.73686 1.75063 1.76066 1.77730 1.78896 1.79945 1.80223 1.82445 1.83388 1.84266 1.85176 1.85509 1.86437 1.87838 1.89677 1.90530 1.92444 1.93678 1.94578 1.95307 1.96527 1.97168 1.97984 1.99608 1.99667 2.00717 2.01317 2.02194 2.03330 2.07625 2.08407 2.09265 2.10973 2.12068 2.14690 2.14845 2.16842 2.17155 2.18502 2.18914 2.19943 2.20533 2.23190 2.25303 2.25546 2.29265 2.31424 2.34906 2.37750 2.38933 2.40471 2.44517 2.45011 2.46331 2.46583 2.47664 2.48170 2.50024 2.50120 2.51027 2.52446 2.52839 2.54490 2.55054 2.55179 2.56301 2.57127 2.58939 2.59737 2.60703 2.61414 2.62998 2.64102 2.64949 2.66125 2.66956 2.67846 2.68928 2.71223 2.72032 2.73275 2.73945 2.76249 2.77568 2.79529 2.79988 2.80963 2.81008 2.82101 2.83150 2.83351 2.84658 2.85698 2.86542 2.87979 2.89101 2.89602 2.90047 2.90880 2.92888 2.95156 2.95428 2.96442 2.97517 2.97964 2.99442 3.01216 3.02463 3.06210 3.07108 3.10523 3.11674 3.15006 3.16231 3.18848 3.19005 3.22316 3.22781 3.24827 3.25966 3.27177 3.28928 3.31364 3.34492 3.35190 3.39226 3.43510 3.46649 3.54005 3.54943 3.59765 3.61792 3.63994 3.68372 3.71692 3.73394 3.77952 3.79473 3.80140 3.80742 3.80854 3.81085 3.83581 3.85126 3.95069 4.03645 4.05622 4.11366 4.15124 4.19838 4.20719 4.23808 4.29829 4.32107 4.40023 4.84276 5.00881 5.02964 5.03096 5.05574 5.10164 5.11609 5.12747 5.13059 5.18232 5.30528 5.37074 5.45037 5.59027 5.71154 5.82510 8.15104 17.29025 17.36645 17.48678 23.57981 23.76889 23.84111 23.86139 23.89593 23.92603 23.96426 23.96844 23.98139 23.98576 24.05814 24.10543 24.18398 49.85673 49.88813 49.92212 49.96202 49.97551 189.26358 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 S O O O O O 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 0.438116 -0.064792 -0.003636 -0.146898 -0.083780 -0.208226 0.741092 -0.518469 0.821312 -0.550269 -0.544335 -0.858211 0.024379 -0.324919 -0.805146 0.407161 -0.018940 -0.508001 -0.675534 0.151262 0.158441 0.144913 0.148774 0.182192 0.152783 0.143567 0.142972 0.130280 0.130180 0.159723 0.129628 0.148687 0.143295 0.141974 0.227520 0.221661 0.221244 -0.00000 -1.43243074e+00 -6.49556805e-01 1.41665132e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6409 -1.6510 3.6008 5.3803 -120.5128 -117.3874 -124.2541 -10.2973 15.0526 -1.5779 0.2053 3.3307 -3.5360 -10.2973 15.0526 -1.5779 -105.0798 -16.7717 -0.3762 -1.9499 -41.6582 80.9081 3.0101 5.2564 1.8146 -14.9648 -7357.6641 -1214.6927 -736.3766 -57.6466 370.3582 -25.7151 -21.0681 11.3260 1.6615 -1429.4320 -1393.3171 -334.4852 3.3484 -7.9262 3.9182 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1280.7773137 2.521E-9 7.768E-6 -0.1774257,2.9763748,-2.7989491,8.4012042,-10.5747962,-0.9983899 C01 [X(C13H18O5S1)] -1.4463283 0.7218036 -1.366681 -0.000016745 0.000010045 0.000014056 -0.000002193 -0.000010952 0.000007616 0.000012491 -0.000004794 -0.000010478 0.000035434 -0.000005343 0.000003101 -0.000000067 -0.000001300 0.000000297 -0.000003716 -0.000003697 -0.000000655 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8234,-.2147,.2307;-2.4352,.8251,-1.2099;-3.7829,-.2493,.3625;2.5987,.6141,.9953;4.9324,-.1459,1.1593;3.3117,-1.4894,-.2519;-1.8137,-1.3812,-.477;-3.0179,-.4391,-.7784;-.7355,-.3503,-.2058;-1.4591,-2.1686,-1.7565;-2.0641,-2.3368,.693;-1.1716,.8825,-.6883;.5234,-.476,.353;-.3812,2.0202,-.6434;1.3304,.6638,.3949;.8976,1.893,-.0925;-4.9576,.5528,.1728;-5.6982,.6114,1.4943;4.1412,.8512,-1.1839;-3.6376,-.7747,-1.6178;-.5297,-2.7235,-1.6106;-2.2525,-2.8817,-2.0004;-1.3224,-1.497,-2.6081;-2.2917,-1.7902,1.6072;-2.9009,-3.0052,.4753;-1.1756,-2.9515,.8602;.8995,-1.4169,.7312;-.7461,2.9694,-1.014;1.5568,2.749,-.0158;-4.665,1.5524,-.1641;-5.5808,.0979,-.6107;-5.0683,1.0627,2.264;-6.6056,1.2126,1.3918;-5.9802,-.3914,1.8233;3.2183,.9452,-1.7539;4.4844,1.8135,-.8093;4.9137,.3604,-1.7745; Gaussian 16 GINC-CIBELES2-332 APULGAR Optimization ethofumesate CONF50 gas EM64L-G16RevC.01 105 C1[X(C13H18O5S)] 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8234,-.2147,.2307;-2.4352,.8251,-1.2099;-3.7829,-.2493,.3625;2.5987,.6141,.9953;4.9324,-.1459,1.1593;3.3117,-1.4894,-.2519;-1.8137,-1.3812,-.477;-3.0179,-.4391,-.7784;-.7355,-.3503,-.2058;-1.4591,-2.1686,-1.7565;-2.0641,-2.3368,.693;-1.1717,.8825,-.6883;.5234,-.476,.353;-.3812,2.0202,-.6434;1.3304,.6638,.3949;.8976,1.893,-.0925;-4.9576,.5528,.1728;-5.6982,.6114,1.4943;4.1412,.8512,-1.1839;-3.6376,-.7747,-1.6178;-.5297,-2.7235,-1.6106;-2.2525,-2.8817,-2.0004;-1.3224,-1.497,-2.6081;-2.2917,-1.7902,1.6072;-2.9009,-3.0052,.4753;-1.1756,-2.9515,.8602;.8995,-1.4169,.7312;-.7461,2.9694,-1.014;1.5568,2.749,-.0158;-4.665,1.5524,-.1641;-5.5808,.0979,-.6107;-5.0683,1.0627,2.264;-6.6056,1.2126,1.3918;-5.9802,-.3914,1.8233;3.2183,.9452,-1.7539;4.4844,1.8135,-.8093;4.9137,.3604,-1.7745; Optimization ethofumesate CONF50 gas 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofumesate/gas/CONF50/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6648 1.448 1.4558 1.7995 1.4574 1.3682 1.3866 1.435 1.4041 1.5583 1.5162 1.5436 1.5313 1.096 1.3938 1.3831 1.0923 1.0943 1.0931 1.0891 1.0929 1.0933 1.3861 1.3972 1.0816 1.3982 1.0824 1.3913 1.0831 1.516 1.0947 1.0997 1.0922 1.0933 1.0924 1.0888 1.0882 1.0893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 104.1922 109.2399 101.3064 121.5626 109.9191 108.6698 107.0227 114.7967 119.0607 99.9648 109.002 113.4933 109.3733 113.8262 110.6446 110.2086 105.8238 105.3566 110.4864 111.1093 113.5743 108.4799 131.1267 120.335 110.1177 110.5224 111.165 108.4022 108.0425 108.5051 111.2439 110.7743 109.562 108.3094 108.8786 107.9906 112.5722 124.9915 122.4326 117.6284 122.4736 119.8854 117.368 121.0939 121.5364 120.3768 117.5207 122.0395 120.1905 120.8407 118.9525 107.838 109.4078 109.0793 111.3213 111.1143 108.0507 110.3985 110.1842 110.6777 108.5076 108.4178 108.5919 108.2413 107.9942 106.5363 111.7862 110.8665 111.1868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 34 -175.8396 -44.5311 70.0224 -58.4368 62.7568 -177.7166 -168.2156 -47.022 72.5047 56.541 177.7346 -62.7387 95.6898 -23.7796 -144.3714 13.9289 -166.7651 66.3633 -177.0398 -50.0347 177.7744 -61.0044 56.9959 71.3928 -111.4355 23.5951 -95.6913 138.6821 -91.0323 149.6812 24.0546 145.1687 25.8822 -99.7444 -15.9277 166.9149 98.4161 -78.7414 -137.2628 45.5798 171.6935 -68.5643 51.989 63.3272 -176.9307 -56.3774 -62.8352 56.9069 177.4602 -58.4752 62.0531 -178.9102 54.9914 175.5197 -65.4436 178.6256 -60.8461 58.1907 2.2646 -177.0618 179.784 0.4575 176.0491 -2.6592 -0.827 -179.5352 -178.992 1.4736 0.2488 -179.2856 177.5664 0.5254 -3.6905 179.2685 -0.5533 -179.0665 178.9788 0.4657 -176.9487 1.5924 0.1729 178.7139 60.3761 -179.787 -59.6664 -59.645 60.1919 -179.6875 179.872 -60.2912 59.8294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00194 0.00247 0.00287 0.00332 0.00396 0.00403 0.00548 0.01023 0.01080 0.01226 0.01514 0.01677 0.01818 0.02083 0.02303 0.02427 0.02637 0.03006 0.03931 0.04147 0.04191 0.04355 0.04388 0.04477 0.04488 0.04567 0.04583 0.04688 0.04839 0.05035 0.06211 0.06458 0.07880 0.08615 0.08970 0.09814 0.09996 0.10492 0.10667 0.11094 0.11669 0.11704 0.12035 0.12252 0.12417 0.12476 0.13098 0.13493 0.13718 0.13916 0.14745 0.15154 0.15373 0.15576 0.16254 0.16548 0.17119 0.18305 0.18418 0.18862 0.19805 0.20043 0.20425 0.21438 0.22263 0.22446 0.22990 0.23989 0.25781 0.26319 0.27460 0.28678 0.29005 0.30241 0.30751 0.30945 0.31263 0.31891 0.32959 0.33075 0.33250 0.33397 0.33512 0.33553 0.33746 0.34003 0.34205 0.34313 0.34677 0.34740 0.34774 0.35124 0.35686 0.35945 0.36106 0.36215 0.37895 0.40065 0.42247 0.43806 0.45904 0.47095 0.51225 0.59942 0.62796 Angle between quadratic step and forces= 74.32 degrees. 1 2 0.00031268 0.00000007 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.14604 2.73640 2.75115 3.40054 2.75411 2.58551 2.62039 2.71167 2.65341 2.94485 2.86518 2.91705 2.89368 2.07111 2.63384 2.61365 2.06407 2.06792 2.06574 2.05816 2.06524 2.06606 2.61930 2.64035 2.04394 2.64223 2.04546 2.62922 2.04678 2.86479 2.06867 2.07811 2.06403 2.06597 2.06434 2.05760 2.05637 2.05840 1.81850 1.90660 1.76813 2.12167 1.91845 1.89665 1.86790 2.00358 2.07800 1.74472 1.90244 1.98083 1.90892 1.98664 1.93111 1.92350 1.84697 1.83882 1.92835 1.93922 1.98225 1.89333 2.28859 2.10024 1.92192 1.92898 1.94019 1.89198 1.88570 1.89377 1.94157 1.93338 1.91222 1.89036 1.90029 1.88479 1.96476 2.18151 2.13685 2.05300 2.13757 2.09240 2.04846 2.11349 2.12121 2.10097 2.05112 2.12999 2.09772 2.10907 2.07611 1.88213 1.90953 1.90379 1.94292 1.93931 1.88584 1.92682 1.92308 1.93169 1.89382 1.89225 1.89529 1.88917 1.88486 1.85941 1.95104 1.93499 1.94058 -3.06898 -0.77721 1.22212 -1.01992 1.09531 -3.10174 -2.93592 -0.82069 1.26545 0.98683 3.10205 -1.09500 1.67010 -0.41503 -2.51976 0.24310 -2.91060 1.15826 -3.08993 -0.87327 3.10275 -1.06473 0.99477 1.24604 -1.94492 0.41181 -1.67013 2.42046 -1.58881 2.61243 0.41983 2.53367 0.45173 -1.74087 -0.27799 2.91321 1.71768 -1.37430 -2.39569 0.79552 2.99662 -1.19667 0.90738 1.10527 -3.08802 -0.98397 -1.09668 0.99321 3.09727 -1.02059 1.08303 -3.12257 0.95978 3.06340 -1.14221 3.11760 -1.06196 1.01562 0.03952 -3.09031 3.13782 0.00799 3.07264 -0.04641 -0.01443 -3.13348 -3.12400 0.02572 0.00434 -3.12912 3.09912 0.00917 -0.06441 3.12883 -0.00966 -3.12530 3.12377 0.00813 -3.08834 0.02779 0.00302 3.11915 1.05376 -3.13788 -1.04138 -1.04100 1.05055 -3.13614 3.13936 -1.05228 1.04422 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00004 0.00005 0.00005 0.00006 0.00006 0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00010 -0.00009 0.00004 0.00003 0.00003 0.00002 0.00001 0.00002 0.00010 0.00009 0.00009 0.00004 0.00010 0.00006 0.00008 0.00014 0.00010 0.00001 0.00007 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00006 0.00000 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00005 -0.00006 0.00000 -0.00002 -0.00003 -0.00006 -0.00008 -0.00008 3.14588 2.73640 2.75116 3.40059 2.75405 2.58550 2.62036 2.71173 2.65352 2.94480 2.86515 2.91704 2.89370 2.07112 2.63381 2.61367 2.06406 2.06791 2.06574 2.05815 2.06523 2.06606 2.61929 2.64030 2.04394 2.64222 2.04545 2.62920 2.04677 2.86476 2.06864 2.07810 2.06402 2.06597 2.06433 2.05759 2.05636 2.05839 1.81851 1.90661 1.76815 2.12165 1.91844 1.89664 1.86789 2.00357 2.07797 1.74472 1.90247 1.98090 1.90892 1.98662 1.93105 1.92349 1.84697 1.83882 1.92837 1.93921 1.98225 1.89332 2.28860 2.10024 1.92193 1.92898 1.94022 1.89196 1.88569 1.89376 1.94161 1.93340 1.91220 1.89037 1.90026 1.88476 1.96475 2.18150 2.13687 2.05297 2.13757 2.09243 2.04844 2.11349 2.12123 2.10099 2.05105 2.13004 2.09770 2.10908 2.07612 1.88210 1.90950 1.90377 1.94295 1.93933 1.88586 1.92684 1.92309 1.93171 1.89379 1.89225 1.89526 1.88920 1.88484 1.85940 1.95103 1.93501 1.94055 -3.06921 -0.77746 1.22189 -1.02032 1.09490 -3.10219 -2.93634 -0.82111 1.26498 0.98644 3.10166 -1.09543 1.67006 -0.41509 -2.51981 0.24314 -2.91057 1.15799 -3.09020 -0.87353 3.10258 -1.06489 0.99460 1.24586 -1.94512 0.41186 -1.67007 2.42051 -1.58877 2.61248 0.41988 2.53373 0.45179 -1.74081 -0.27801 2.91320 1.71769 -1.37428 -2.39579 0.79543 2.99665 -1.19665 0.90741 1.10529 -3.08801 -0.98396 -1.09658 0.99330 3.09736 -1.02055 1.08313 -3.12251 0.95986 3.06353 -1.14211 3.11761 -1.06190 1.01565 0.03952 -3.09031 3.13781 0.00798 3.07263 -0.04647 -0.01443 -3.13353 -3.12398 0.02572 0.00435 -3.12913 3.09910 0.00918 -0.06439 3.12888 -0.00965 -3.12531 3.12378 0.00813 -3.08832 0.02782 0.00301 3.11915 1.05373 -3.13792 -1.04143 -1.04100 1.05053 -3.13616 3.13930 -1.05235 1.04414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001766 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.256820e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6648 1.448 1.4558 1.7995 1.4574 1.3682 1.3866 1.435 1.4041 1.5583 1.5162 1.5436 1.5313 1.096 1.3938 1.3831 1.0923 1.0943 1.0931 1.0891 1.0929 1.0933 1.3861 1.3972 1.0816 1.3982 1.0824 1.3913 1.0831 1.516 1.0947 1.0997 1.0922 1.0933 1.0924 1.0888 1.0882 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 104.1922 109.2399 101.3064 121.5626 109.9191 108.6698 107.0227 114.7967 119.0607 99.9648 109.002 113.4933 109.3733 113.8262 110.6446 110.2086 105.8238 105.3566 110.4864 111.1093 113.5743 108.4799 131.1267 120.335 110.1177 110.5224 111.165 108.4022 108.0425 108.5051 111.2439 110.7743 109.562 108.3094 108.8786 107.9906 112.5722 124.9915 122.4326 117.6284 122.4736 119.8854 117.368 121.0939 121.5364 120.3768 117.5207 122.0395 120.1905 120.8407 118.9525 107.838 109.4078 109.0793 111.3213 111.1143 108.0507 110.3985 110.1842 110.6777 108.5076 108.4178 108.5919 108.2413 107.9942 106.5363 111.7862 110.8665 111.1868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 -175.8396 -44.5311 70.0224 -58.4368 62.7568 -177.7166 -168.2156 -47.022 72.5047 56.541 177.7346 -62.7387 95.6898 -23.7796 -144.3714 13.9289 -166.7651 66.3633 -177.0398 -50.0347 177.7744 -61.0044 56.9959 71.3928 -111.4355 23.5951 -95.6913 138.6821 -91.0323 149.6812 24.0546 145.1687 25.8822 -99.7444 -15.9277 166.9149 98.4161 -78.7414 -137.2628 45.5798 171.6935 -68.5643 51.989 63.3272 -176.9307 -56.3774 -62.8352 56.9069 177.4602 -58.4752 62.0531 -178.9102 54.9914 175.5197 -65.4436 178.6256 -60.8461 58.1907 2.2646 -177.0618 179.784 0.4575 176.0491 -2.6592 -0.827 -179.5352 -178.992 1.4736 0.2488 -179.2856 177.5664 0.5254 -3.6905 179.2685 -0.5533 -179.0665 178.9788 0.4657 -176.9487 1.5924 0.1729 178.7139 60.3761 -179.787 -59.6664 -59.645 60.1919 -179.6875 179.872 -60.2912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 553 A 534 A 534 842 553 76 76 1682.5094928340 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398528946 0.000000 6.505935 0.000000 7.607583 2.333035 0.000000 1.664810 5.499820 6.470798 0.000000 1.448039 7.799837 8.752286 2.459777 0.000000 1.455848 6.269051 7.228307 2.547239 2.534408 0.000000 5.799909 2.406469 2.421530 5.061475 7.050787 5.131454 0.000000 6.919023 1.457410 1.386650 5.983478 8.188302 6.437695 1.558350 0.000000 4.581834 2.297496 3.101570 3.672879 5.833600 4.204702 1.516189 2.354783 0.000000 5.972567 3.195873 3.684295 5.637525 7.310566 5.048292 1.543634 2.525419 2.496876 0.000000 6.275378 3.708944 2.724194 5.526422 7.346373 5.523592 1.531271 2.583751 2.553307 2.528706 0.000000 5.196084 1.368192 3.033774 4.137912 6.459910 5.090788 2.362431 2.272332 1.393768 3.245391 3.614996 0.000000 3.312663 3.590060 4.312253 2.430623 4.494302 3.027792 2.640127 3.717804 1.383082 3.353365 3.205216 2.408878 0.000000 4.841254 2.442984 4.211160 3.679982 6.014609 5.109536 3.694469 3.608151 2.436379 4.466163 4.858118 1.386075 2.835779 0.000000 2.648410 4.096506 5.194316 1.404126 3.770174 2.996669 3.850699 4.636933 2.378531 4.520231 4.540425 2.735228 1.397211 2.418122 0.000000 3.620412 3.673796 5.167584 2.390132 4.690772 4.158531 4.268437 4.608773 2.777099 4.981905 5.223048 2.378660 2.439373 1.398208 1.391321 0.000000 8.814686 2.889378 1.434956 7.601172 9.963579 8.528255 3.747871 2.377168 4.334109 4.834009 4.122179 3.896604 5.579555 4.874691 6.292880 6.012483 0.000000 9.640589 4.243298 2.385382 8.311914 10.662815 9.414887 4.790176 3.667756 5.333224 6.022126 4.747679 5.032591 6.418159 5.901254 7.114260 6.904021 1.515982 0.000000 1.799489 6.576497 8.148241 2.680381 2.666549 2.652341 6.398751 7.285763 5.116886 6.388269 7.224394 5.335990 4.148739 4.702201 3.229288 3.577312 9.204198 10.200189 0.000000 7.706957 2.042360 2.053935 6.902785 9.030620 7.118177 2.235120 1.095984 3.255085 2.589997 3.202458 3.113008 4.613744 4.400524 5.549878 5.478222 2.590535 3.981502 7.958696 0.000000 5.351059 4.047720 4.538582 5.264728 6.644609 4.257349 2.176158 3.478863 2.765522 1.092258 2.794802 3.777003 3.164831 4.843550 4.353861 5.064956 5.789760 6.890284 5.897216 3.668399 0.000000 7.000535 3.794492 3.854200 6.687991 8.312117 5.996319 2.182811 2.836405 3.453939 1.094296 2.754411 4.130194 4.362498 5.419532 5.580809 6.029987 4.882196 6.023881 7.448503 2.550341 1.773460 0.000000 6.015159 2.930046 4.054048 5.728538 7.425681 5.198654 2.190039 2.709575 2.725824 1.093145 3.486059 3.061036 3.635546 4.137173 4.552403 4.769517 5.014950 6.357872 6.114952 2.619652 1.768504 1.775327 0.000000 6.463094 3.846630 2.479448 5.483719 7.422400 5.911345 2.177059 2.836150 2.789644 3.485766 1.089132 3.696907 3.350330 4.820183 4.539986 5.160131 3.828083 4.169548 7.493257 3.639127 3.785501 3.769261 4.335193 0.000000 7.284476 4.210456 2.895825 6.604227 8.366885 6.436049 2.174006 2.858336 3.493072 2.785618 1.092877 4.411164 4.258841 5.731913 5.601105 6.224451 4.120765 4.684335 8.198530 3.146267 3.170713 2.562186 3.778065 1.768741 0.000000 5.733809 4.487173 3.787872 5.193962 6.728211 4.848717 2.158988 3.520112 2.845453 2.745991 1.093313 4.134890 3.045004 5.254469 4.423480 5.354925 5.201545 5.792274 6.848865 4.115889 2.564056 3.057414 3.763811 1.775421 1.768560 0.000000 3.200768 4.462606 4.839900 2.661175 4.250038 2.605785 2.970314 4.310606 2.165452 3.509537 3.103386 3.404675 1.081609 3.917020 2.151295 3.410841 6.204604 6.944519 4.395457 5.149333 3.038774 4.420717 4.011754 3.330241 4.126951 2.584159 0.000000 5.706929 2.736683 4.634306 4.557745 6.831826 6.076776 4.511745 4.103010 3.416644 5.240082 5.727724 2.154635 3.918024 1.082409 3.407766 2.170200 4.998489 6.031162 5.329318 4.768958 5.728155 6.121844 4.777182 5.649223 6.523583 6.225306 4.999355 0.000000 3.739284 4.589491 6.135564 2.581814 4.599537 4.593388 5.350845 5.627942 3.859571 6.025641 6.283207 3.373513 3.406514 2.163524 2.137259 1.083107 6.877186 7.712612 3.412548 6.477967 6.070015 7.081943 5.747866 6.168413 7.295419 6.381931 4.283050 2.519630 0.000000 8.679405 2.567997 2.073979 7.415268 9.835926 8.537390 4.102887 2.656364 4.366055 5.163249 4.756571 3.595418 5.594695 4.335824 6.086613 5.573495 1.094691 2.168722 8.892718 2.929828 6.121812 5.371480 5.142432 4.465806 4.928746 5.788813 6.370411 4.252964 6.337529 0.000000 9.446974 3.283674 2.073655 8.351664 10.663943 9.040130 4.049265 2.623884 4.882754 4.841298 4.471513 4.479076 6.206349 5.543640 7.006873 6.742463 1.099690 2.169932 9.767949 2.356182 5.871459 4.678291 4.966599 4.393469 4.241520 5.555937 6.788962 5.637557 7.637226 1.775864 0.000000 9.210308 4.365567 2.643765 7.784235 10.133886 9.114117 4.906994 3.964327 5.183607 6.295441 4.801047 4.892132 6.106264 5.598111 6.678048 6.468021 2.155327 1.092235 9.836058 4.526765 7.067394 6.455418 6.657454 4.034931 4.944214 5.765250 6.641776 5.750005 7.206450 2.509678 3.075368 0.000000 10.590064 4.930630 3.341246 9.232226 11.619982 10.409307 5.760401 4.506558 6.281097 6.915966 5.806137 5.827809 7.399448 6.598241 8.017130 7.678799 2.153404 1.093266 11.057009 4.670758 7.837368 6.871634 7.159131 5.260524 5.688090 6.863458 7.979783 6.573228 8.424097 2.510430 2.510584 1.773782 0.000000 9.933693 4.821487 2.642333 8.677200 10.935516 9.583833 4.861098 3.942782 5.623613 6.034325 4.516347 5.572486 6.668183 6.576352 7.523171 7.496186 2.158954 1.092400 10.631502 4.180353 6.851157 5.892124 6.523343 3.950754 4.258017 5.528613 7.040912 6.836694 8.369570 3.075343 2.514605 1.772078 1.774854 0.000000 2.377048 5.680844 7.410970 2.837568 3.551808 2.862174 5.688885 6.462055 4.439292 5.619022 6.683009 4.517818 3.704228 3.917255 2.874142 3.007289 8.408958 9.495554 1.088837 7.069584 5.246601 6.680952 5.226017 7.009922 7.617057 6.428379 4.139062 4.512325 3.005881 8.064840 8.913362 9.210052 10.318645 9.959603 0.000000 2.373213 7.001289 8.600952 2.872456 2.813373 3.548929 7.069823 7.833255 5.682740 7.216573 7.897138 5.733415 4.720406 4.872788 3.566439 3.658535 9.576243 10.508883 1.088182 8.562612 6.809323 8.297521 6.921928 8.046194 8.911380 7.584710 5.065534 5.360621 3.174234 9.175803 10.212261 10.062960 11.322218 11.013570 1.802557 0.000000 2.353810 7.385199 8.976076 3.618800 2.977231 2.882147 7.069297 8.033834 5.905918 6.856293 7.877432 6.203539 4.949860 5.663063 4.199847 4.615931 10.063371 11.106794 1.089257 8.627713 6.258400 7.868724 6.559984 8.244930 8.801000 7.415549 5.054820 6.278443 4.479687 9.785990 10.562092 10.790929 11.976870 11.497210 1.793586 1.796493 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9247,.2119,-.3016;-2.3124,-.8509,1.2139;-3.6806,.076,-.4329;2.7186,-.6967,-1.0027;5.036,.0982,-1.223;3.3856,1.5075,.0859;-1.7367,1.308,.3203;-2.9211,.3655,.6906;-.6367,.2829,.1254;-1.4002,2.1948,1.5381;-2.0058,2.1693,-.9169;-1.0473,-.9199,.6975;.62,.3936,-.4417;-.233,-2.0409,.7362;1.4509,-.7288,-.3998;1.0435,-1.9276,.177;-4.8383,-.7345,-.1842;-5.5759,-.9059,-1.4975;4.2631,-.74,1.1875;-3.5487,.7488,1.5033;-.4825,2.757,1.3515;-2.2088,2.907,1.7291;-1.2504,1.5908,2.4368;-2.2206,1.5523,-1.7882;-2.8567,2.8342,-.7487;-1.1302,2.7887,-1.1292;.9767,1.3119,-.8883;-.5783,-2.9677,1.1759;1.7207,-2.7729,.1633;-4.5251,-1.7002,.2253;-5.4719,-.2364,.5639;-4.9357,-1.3993,-2.2322;-6.4705,-1.517,-1.3507;-5.8786,.0638,-1.8994;3.3417,-.8113,1.7632;4.627,-1.7199,.8847;5.0244,-.1909,1.7401; 0.8264136 0.1626450 0.1535819 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= 534 RedAO= T EigKep= 1.35D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.33D-07 NBFU= 532 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= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.77731368458 -1280.77731368 1 1.276736534817e+03 -6.372262813984e+03 2.132279325543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11475 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= 810000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.38% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.47D-14 1.00D-09 XBig12= 2.01D+02 6.67D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.47D-14 1.00D-09 XBig12= 4.88D+01 1.28D+00. 111 vectors produced by pass 2 Test12= 3.47D-14 1.00D-09 XBig12= 4.76D-01 7.99D-02. 111 vectors produced by pass 3 Test12= 3.47D-14 1.00D-09 XBig12= 2.14D-03 3.36D-03. 111 vectors produced by pass 4 Test12= 3.47D-14 1.00D-09 XBig12= 6.14D-06 1.93D-04. 96 vectors produced by pass 5 Test12= 3.47D-14 1.00D-09 XBig12= 1.04D-08 7.13D-06. 33 vectors produced by pass 6 Test12= 3.47D-14 1.00D-09 XBig12= 1.24D-11 3.19D-07. 3 vectors produced by pass 7 Test12= 3.47D-14 1.00D-09 XBig12= 1.56D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 687 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.570 -7.075 179.581 -7.189 -5.994 148.728 311.472 -10.746 286.854 -31.844 -14.838 234.329 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62149.700S 2022-11-14T22:22:40.000 -89.08798 -19.18609 -19.16297 -19.14629 -19.13699 -19.13537 -10.28869 -10.24721 -10.24133 -10.22954 -10.22830 -10.20974 -10.19527 -10.19275 -10.19125 -10.19121 -10.17504 -10.17062 -10.16789 -8.14924 -6.11316 -6.11105 -6.10966 -1.15925 -1.10466 -1.06241 -1.04390 -1.03248 -0.87661 -0.83740 -0.79754 -0.77771 -0.76359 -0.75245 -0.70201 -0.69159 -0.67111 -0.64407 -0.62572 -0.59686 -0.58105 -0.55636 -0.53777 -0.52950 -0.51500 -0.51111 -0.50151 -0.47944 -0.47781 -0.46586 -0.45791 -0.45717 -0.45230 -0.44511 -0.43613 -0.42821 -0.41670 -0.41490 -0.40379 -0.39883 -0.39391 -0.38790 -0.37656 -0.37247 -0.36116 -0.35997 -0.35785 -0.34781 -0.34082 -0.33510 -0.32836 -0.32529 -0.31825 -0.29399 -0.27017 -0.23503 -0.03183 -0.02488 -0.00772 -0.00058 0.00961 0.01140 0.01703 0.02166 0.02653 0.03239 0.03457 0.03802 0.04326 0.04475 0.04872 0.05099 0.05587 0.05892 0.06239 0.06724 0.07286 0.07434 0.07726 0.08149 0.08247 0.08794 0.09315 0.09482 0.09906 0.10167 0.10558 0.10957 0.11357 0.11696 0.11763 0.12277 0.12507 0.13117 0.13274 0.13637 0.13885 0.14362 0.14736 0.15458 0.15602 0.15739 0.16324 0.16511 0.17060 0.17551 0.17923 0.18006 0.18524 0.19023 0.19161 0.19462 0.19830 0.20169 0.20425 0.20513 0.20859 0.20960 0.21287 0.21754 0.22298 0.22503 0.22719 0.23028 0.23580 0.23770 0.23786 0.24318 0.24693 0.24846 0.25189 0.25389 0.26062 0.26484 0.27057 0.27522 0.28119 0.28386 0.28626 0.29016 0.29291 0.30173 0.30602 0.31118 0.31822 0.31828 0.32206 0.32879 0.33243 0.33775 0.33966 0.34543 0.35203 0.35323 0.35574 0.36019 0.36428 0.37013 0.37753 0.39108 0.39358 0.39393 0.39830 0.40264 0.40885 0.41615 0.42335 0.42534 0.43318 0.44542 0.45536 0.46404 0.46828 0.47228 0.47595 0.47892 0.48910 0.50278 0.50456 0.50897 0.52371 0.53129 0.53580 0.54384 0.55091 0.55599 0.56841 0.57630 0.59168 0.59763 0.59931 0.60252 0.60747 0.61524 0.62517 0.63051 0.63488 0.63817 0.64486 0.65265 0.65512 0.66351 0.67203 0.67547 0.67982 0.68532 0.68663 0.69515 0.69638 0.70146 0.70597 0.71546 0.71695 0.72513 0.72686 0.73584 0.74704 0.75003 0.75789 0.76039 0.77582 0.78108 0.79830 0.80678 0.80891 0.82545 0.83756 0.84070 0.84564 0.86490 0.88197 0.89529 0.89891 0.90188 0.91337 0.92265 0.93233 0.95394 0.96600 0.97107 0.98718 0.99247 1.00686 1.01718 1.03116 1.03336 1.04500 1.07652 1.07693 1.08253 1.08629 1.09198 1.10455 1.11799 1.12428 1.13221 1.13863 1.15670 1.16520 1.17526 1.18351 1.18983 1.20513 1.21241 1.22647 1.24581 1.26027 1.27259 1.27555 1.28802 1.29201 1.29940 1.30548 1.32849 1.34466 1.34813 1.37130 1.39431 1.41737 1.42600 1.45141 1.45178 1.46403 1.47050 1.47382 1.48078 1.49862 1.51151 1.51867 1.52677 1.53131 1.53536 1.54315 1.55549 1.56491 1.56800 1.58006 1.58638 1.59450 1.59850 1.60209 1.60987 1.61239 1.61836 1.63342 1.64057 1.64718 1.65358 1.66068 1.67021 1.67264 1.68052 1.69633 1.70039 1.70297 1.71420 1.71876 1.73192 1.73686 1.75063 1.76066 1.77730 1.78896 1.79945 1.80223 1.82445 1.83388 1.84266 1.85176 1.85509 1.86437 1.87838 1.89677 1.90530 1.92444 1.93678 1.94578 1.95307 1.96527 1.97168 1.97984 1.99608 1.99667 2.00717 2.01317 2.02194 2.03330 2.07625 2.08407 2.09265 2.10973 2.12068 2.14690 2.14845 2.16842 2.17155 2.18502 2.18914 2.19943 2.20533 2.23190 2.25303 2.25546 2.29265 2.31424 2.34906 2.37750 2.38933 2.40471 2.44517 2.45011 2.46331 2.46583 2.47664 2.48170 2.50024 2.50120 2.51027 2.52446 2.52839 2.54490 2.55054 2.55179 2.56301 2.57127 2.58939 2.59737 2.60703 2.61414 2.62998 2.64102 2.64949 2.66125 2.66956 2.67846 2.68928 2.71223 2.72032 2.73275 2.73945 2.76249 2.77568 2.79529 2.79988 2.80963 2.81008 2.82101 2.83150 2.83351 2.84658 2.85698 2.86542 2.87979 2.89101 2.89602 2.90047 2.90880 2.92888 2.95156 2.95428 2.96442 2.97517 2.97964 2.99442 3.01216 3.02463 3.06210 3.07108 3.10523 3.11674 3.15006 3.16231 3.18848 3.19005 3.22316 3.22781 3.24827 3.25966 3.27177 3.28928 3.31364 3.34492 3.35190 3.39226 3.43510 3.46649 3.54005 3.54943 3.59765 3.61792 3.63994 3.68372 3.71692 3.73394 3.77952 3.79473 3.80140 3.80742 3.80854 3.81085 3.83581 3.85126 3.95069 4.03645 4.05622 4.11366 4.15124 4.19838 4.20719 4.23808 4.29829 4.32107 4.40023 4.84276 5.00881 5.02964 5.03096 5.05574 5.10164 5.11609 5.12747 5.13059 5.18232 5.30528 5.37074 5.45037 5.59027 5.71154 5.82510 8.15104 17.29025 17.36645 17.48678 23.57981 23.76889 23.84111 23.86139 23.89593 23.92603 23.96426 23.96844 23.98139 23.98576 24.05814 24.10543 24.18398 49.85673 49.88813 49.92212 49.96202 49.97551 189.26358 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 S O O O O O 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 0.438116 -0.064792 -0.003636 -0.146898 -0.083780 -0.208226 0.741092 -0.518469 0.821312 -0.550269 -0.544335 -0.858211 0.024379 -0.324919 -0.805146 0.407161 -0.018940 -0.508001 -0.675534 0.151262 0.158441 0.144913 0.148774 0.182192 0.152783 0.143567 0.142972 0.130280 0.130180 0.159723 0.129628 0.148687 0.143295 0.141974 0.227520 0.221661 0.221244 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O C C C C C C C C C C C C C 0.438116 -0.064792 -0.003636 -0.146898 -0.083780 -0.208226 0.741092 -0.367207 0.821312 -0.098141 -0.065793 -0.858211 0.167351 -0.194639 -0.805146 0.537341 0.270412 -0.074044 -0.005110 0.00000 -1.43243057e+00 -6.49556788e-01 1.41665112e+00 2.42570084e+02 -7.07474852e+00 1.79580637e+02 -7.18860224e+00 -5.99449697e+00 1.48727963e+02 -2.5879 -0.0018 -0.0017 -0.0012 1.5984 4.8786 26.5273 27.8462 46.1500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4974 27.8441 46.1476 64.5438 74.4612 104.9012 115.8395 147.1111 170.6204 196.3025 211.3177 244.4790 250.1717 260.9454 264.0047 281.3249 295.1165 313.2758 315.8470 338.1626 359.2937 369.3732 410.4314 424.0792 469.5949 486.7600 496.7861 524.9805 562.8091 574.7903 592.2118 624.8942 662.8115 705.9010 738.8558 756.9487 764.8212 817.6353 833.5092 834.5026 883.6018 907.9482 912.1551 926.7064 945.9738 947.4341 964.6903 971.8248 982.2027 987.6526 1031.3605 1055.4145 1090.0034 1123.9518 1132.9507 1139.6698 1140.3251 1180.1563 1184.1754 1195.2330 1223.4221 1226.1846 1284.3001 1290.2411 1305.3259 1339.1598 1348.3395 1352.2003 1360.4934 1378.4056 1404.9361 1407.3343 1426.3436 1446.2264 1450.6177 1454.5187 1461.0553 1483.8680 1488.2060 1489.3837 1502.8058 1503.4801 1508.2594 1514.6816 1525.8641 1641.8369 1649.7630 2979.6794 3020.1180 3027.8757 3033.4305 3034.8256 3047.3392 3062.1474 3088.6008 3093.7701 3102.1604 3103.3571 3108.4512 3131.6279 3163.9464 3173.0740 3186.3099 3202.0925 3210.2292 4.9233 4.3228 4.2318 3.3346 3.0727 3.1839 3.3677 3.2868 3.8933 1.4478 1.9241 1.4221 1.3663 2.1907 2.6232 2.6707 1.5853 2.8910 3.9270 2.9409 4.2526 4.0965 5.5948 4.2987 3.6416 6.8019 5.9917 5.0203 4.4801 5.1292 3.7655 5.2681 5.1476 6.4757 6.2081 5.5574 3.9770 5.5139 1.1114 1.6187 3.9011 2.0863 1.8645 3.4001 2.6079 1.3441 1.7649 1.9307 1.3894 1.3666 1.4791 2.6311 2.1353 2.7431 3.4572 1.7952 3.4194 1.5677 2.9626 2.8474 2.9320 2.3811 2.6808 1.7822 1.0982 11.5324 1.2870 3.0382 2.1726 1.2339 1.2151 1.2337 1.2340 1.3750 1.0575 1.0567 3.7358 1.0382 1.0454 1.0737 1.0485 1.6342 1.4524 1.0803 1.0884 7.6451 7.4497 1.0671 1.0404 1.0790 1.0349 1.0389 1.0956 1.0279 1.1019 1.1020 1.1014 1.1024 1.1035 1.1001 1.1068 1.1084 1.0889 1.0952 1.0922 0.0020 0.0020 0.0053 0.0082 0.0100 0.0206 0.0266 0.0419 0.0668 0.0329 0.0506 0.0501 0.0504 0.0879 0.1077 0.1245 0.0813 0.1672 0.2308 0.1981 0.3235 0.3293 0.5553 0.4555 0.4731 0.9495 0.8712 0.8152 0.8361 0.9984 0.7781 1.2120 1.3324 1.9012 1.9968 1.8761 1.3707 2.1718 0.4549 0.6642 1.7945 1.0133 0.9140 1.7204 1.3750 0.7108 0.9677 1.0743 0.7898 0.7854 0.9270 1.7268 1.4947 2.0417 2.6145 1.3738 2.6197 1.2864 2.4477 2.3967 2.5857 2.1093 2.6052 1.7480 1.1024 12.1853 1.3786 3.2730 2.3693 1.3813 1.4131 1.4396 1.4792 1.6944 1.3111 1.3171 4.6985 1.3469 1.3641 1.4032 1.3952 2.1765 1.9466 1.4602 1.4930 12.1421 11.9462 5.5820 5.5912 5.8286 5.6105 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofume #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ethofumesate CONF50 gas 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 534 A 534 842 553 76 76 1682.5094928340 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398528946 0.000000 6.505935 0.000000 7.607583 2.333035 0.000000 1.664810 5.499820 6.470798 0.000000 1.448039 7.799837 8.752286 2.459777 0.000000 1.455848 6.269051 7.228307 2.547239 2.534408 0.000000 5.799909 2.406469 2.421530 5.061475 7.050787 5.131454 0.000000 6.919023 1.457410 1.386650 5.983478 8.188302 6.437695 1.558350 0.000000 4.581834 2.297496 3.101570 3.672879 5.833600 4.204702 1.516189 2.354783 0.000000 5.972567 3.195873 3.684295 5.637525 7.310566 5.048292 1.543634 2.525419 2.496876 0.000000 6.275378 3.708944 2.724194 5.526422 7.346373 5.523592 1.531271 2.583751 2.553307 2.528706 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0.8264136 0.1626450 0.1535819 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= 534 RedAO= T EigKep= 1.35D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.33D-07 NBFU= 532 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= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.77731368443 -1280.77731368 1 1.276736534945e+03 -6.372262813664e+03 2.132279325095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 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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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 S O O O O O 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 0.438116 -0.064792 -0.003636 -0.146898 -0.083780 -0.208226 0.741092 -0.518469 0.821312 -0.550269 -0.544335 -0.858211 0.024379 -0.324919 -0.805146 0.407161 -0.018940 -0.508001 -0.675534 0.151262 0.158441 0.144913 0.148774 0.182192 0.152783 0.143567 0.142972 0.130280 0.130180 0.159723 0.129628 0.148687 0.143295 0.141974 0.227520 0.221661 0.221244 0.00000 -3.6409 -1.6510 3.6008 5.3803 -120.5128 -117.3874 -124.2541 -10.2973 15.0526 -1.5779 0.2053 3.3307 -3.5360 -10.2973 15.0526 -1.5779 -105.0797 -16.7717 -0.3762 -1.9499 -41.6582 80.9081 3.0101 5.2564 1.8146 -14.9648 -7357.6639 -1214.6927 -736.3766 -57.6466 370.3582 -25.7151 -21.0681 11.3260 1.6615 -1429.4320 -1393.3171 -334.4852 3.3484 -7.9262 3.9182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-332 APULGAR 2022-11-14T00:00:00.000 0 Wavefunction ethofumesate CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.7773137 RMSD=5.789e-09 Dipole=-1.4463285,0.7218036,-1.3666813 Quadrupole=-0.1774236,2.9763738,-2.7989502,8.4012031,-10.5747955,-0.9983904 PG=C01 [X(C13H18O5S1)] 0 3.8234336155 -0.2147383447 0.2307015866 0 -2.4352085921 0.8250768488 -1.2099155909 0 -3.7829289408 -0.249271942 0.3624952238 0 2.5987107498 0.6140991254 0.9953423865 0 4.9323993948 -0.1458502544 1.1592846242 0 3.3116545745 -1.4893772618 -0.2518649726 0 -1.8137172391 -1.3812027431 -0.4769951817 0 -3.0179357949 -0.4391334528 -0.7783534361 0 -0.7355443977 -0.3502623 -0.2058206946 0 -1.4590970479 -2.1685971031 -1.7564723325 0 -2.064139247 -2.3367943861 0.693014676 0 -1.1716499024 0.8824619612 -0.6883074651 0 0.5233516302 -0.4759605252 0.353014627 0 -0.3812002097 2.0201673757 -0.6433664381 0 1.3303981888 0.6638268704 0.3949415558 0 0.8976232559 1.8929954405 -0.0925264566 0 -4.9575810365 0.552802072 0.1728388232 0 -5.6982140496 0.6114107941 1.4942880408 0 4.1411855695 0.8511644722 -1.1838810972 0 -3.6375839585 -0.7746661117 -1.6177781825 0 -0.5296651512 -2.7234960453 -1.6106285046 0 -2.2525210356 -2.8816670206 -2.0003860962 0 -1.3223796608 -1.4969829377 -2.6080636227 0 -2.2916839912 -1.7902422135 1.6071879328 0 -2.900930029 -3.0052024474 0.4753159815 0 -1.1756016026 -2.9515077194 0.8602336837 0 0.8995236898 -1.4168767476 0.7312328501 0 -0.7461338825 2.9693933403 -1.0140456796 0 1.5567738897 2.74900193 -0.0157568863 0 -4.6649946119 1.5523982908 -0.1641309507 0 -5.5807966908 0.0979080025 -0.6107372123 0 -5.0683245639 1.0627339684 2.2640444717 0 -6.6055572149 1.2126287098 1.391835602 0 -5.9801788268 -0.3913930208 1.8232544915 0 3.2182540503 0.9452087501 -1.7538987692 0 4.4843735659 1.8134826017 -0.8093075258 0 4.9137002195 0.3604115763 -1.7745276622 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H18O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8234,-.2147,.2307;-2.4352,.8251,-1.2099;-3.7829,-.2493,.3625;2.5987,.6141,.9953;4.9324,-.1459,1.1593;3.3117,-1.4894,-.2519;-1.8137,-1.3812,-.477;-3.0179,-.4391,-.7784;-.7355,-.3503,-.2058;-1.4591,-2.1686,-1.7565;-2.0641,-2.3368,.693;-1.1717,.8825,-.6883;.5234,-.476,.353;-.3812,2.0202,-.6434;1.3304,.6638,.3949;.8976,1.893,-.0925;-4.9576,.5528,.1728;-5.6982,.6114,1.4943;4.1412,.8512,-1.1839;-3.6376,-.7747,-1.6178;-.5297,-2.7235,-1.6106;-2.2525,-2.8817,-2.0004;-1.3224,-1.497,-2.6081;-2.2917,-1.7902,1.6072;-2.9009,-3.0052,.4753;-1.1756,-2.9515,.8602;.8995,-1.4169,.7312;-.7461,2.9694,-1.014;1.5568,2.749,-.0158;-4.665,1.5524,-.1641;-5.5808,.0979,-.6107;-5.0683,1.0627,2.264;-6.6056,1.2126,1.3918;-5.9802,-.3914,1.8233;3.2183,.9452,-1.7539;4.4844,1.8135,-.8093;4.9137,.3604,-1.7745; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofume #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 ethofumesate CONF50 gas 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 534 A 534 842 553 76 76 1682.5094928340 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398528946 0.000000 6.505935 0.000000 7.607583 2.333035 0.000000 1.664810 5.499820 6.470798 0.000000 1.448039 7.799837 8.752286 2.459777 0.000000 1.455848 6.269051 7.228307 2.547239 2.534408 0.000000 5.799909 2.406469 2.421530 5.061475 7.050787 5.131454 0.000000 6.919023 1.457410 1.386650 5.983478 8.188302 6.437695 1.558350 0.000000 4.581834 2.297496 3.101570 3.672879 5.833600 4.204702 1.516189 2.354783 0.000000 5.972567 3.195873 3.684295 5.637525 7.310566 5.048292 1.543634 2.525419 2.496876 0.000000 6.275378 3.708944 2.724194 5.526422 7.346373 5.523592 1.531271 2.583751 2.553307 2.528706 0.000000 5.196084 1.368192 3.033774 4.137912 6.459910 5.090788 2.362431 2.272332 1.393768 3.245391 3.614996 0.000000 3.312663 3.590060 4.312253 2.430623 4.494302 3.027792 2.640127 3.717804 1.383082 3.353365 3.205216 2.408878 0.000000 4.841254 2.442984 4.211160 3.679982 6.014609 5.109536 3.694469 3.608151 2.436379 4.466163 4.858118 1.386075 2.835779 0.000000 2.648410 4.096506 5.194316 1.404126 3.770174 2.996669 3.850699 4.636933 2.378531 4.520231 4.540425 2.735228 1.397211 2.418122 0.000000 3.620412 3.673796 5.167584 2.390132 4.690772 4.158531 4.268437 4.608773 2.777099 4.981905 5.223048 2.378660 2.439373 1.398208 1.391321 0.000000 8.814686 2.889378 1.434956 7.601172 9.963579 8.528255 3.747871 2.377168 4.334109 4.834009 4.122179 3.896604 5.579555 4.874691 6.292880 6.012483 0.000000 9.640589 4.243298 2.385382 8.311914 10.662815 9.414887 4.790176 3.667756 5.333224 6.022126 4.747679 5.032591 6.418159 5.901254 7.114260 6.904021 1.515982 0.000000 1.799489 6.576497 8.148241 2.680381 2.666549 2.652341 6.398751 7.285763 5.116886 6.388269 7.224394 5.335990 4.148739 4.702201 3.229288 3.577312 9.204198 10.200189 0.000000 7.706957 2.042360 2.053935 6.902785 9.030620 7.118177 2.235120 1.095984 3.255085 2.589997 3.202458 3.113008 4.613744 4.400524 5.549878 5.478222 2.590535 3.981502 7.958696 0.000000 5.351059 4.047720 4.538582 5.264728 6.644609 4.257349 2.176158 3.478863 2.765522 1.092258 2.794802 3.777003 3.164831 4.843550 4.353861 5.064956 5.789760 6.890284 5.897216 3.668399 0.000000 7.000535 3.794492 3.854200 6.687991 8.312117 5.996319 2.182811 2.836405 3.453939 1.094296 2.754411 4.130194 4.362498 5.419532 5.580809 6.029987 4.882196 6.023881 7.448503 2.550341 1.773460 0.000000 6.015159 2.930046 4.054048 5.728538 7.425681 5.198654 2.190039 2.709575 2.725824 1.093145 3.486059 3.061036 3.635546 4.137173 4.552403 4.769517 5.014950 6.357872 6.114952 2.619652 1.768504 1.775327 0.000000 6.463094 3.846630 2.479448 5.483719 7.422400 5.911345 2.177059 2.836150 2.789644 3.485766 1.089132 3.696907 3.350330 4.820183 4.539986 5.160131 3.828083 4.169548 7.493257 3.639127 3.785501 3.769261 4.335193 0.000000 7.284476 4.210456 2.895825 6.604227 8.366885 6.436049 2.174006 2.858336 3.493072 2.785618 1.092877 4.411164 4.258841 5.731913 5.601105 6.224451 4.120765 4.684335 8.198530 3.146267 3.170713 2.562186 3.778065 1.768741 0.000000 5.733809 4.487173 3.787872 5.193962 6.728211 4.848717 2.158988 3.520112 2.845453 2.745991 1.093313 4.134890 3.045004 5.254469 4.423480 5.354925 5.201545 5.792274 6.848865 4.115889 2.564056 3.057414 3.763811 1.775421 1.768560 0.000000 3.200768 4.462606 4.839900 2.661175 4.250038 2.605785 2.970314 4.310606 2.165452 3.509537 3.103386 3.404675 1.081609 3.917020 2.151295 3.410841 6.204604 6.944519 4.395457 5.149333 3.038774 4.420717 4.011754 3.330241 4.126951 2.584159 0.000000 5.706929 2.736683 4.634306 4.557745 6.831826 6.076776 4.511745 4.103010 3.416644 5.240082 5.727724 2.154635 3.918024 1.082409 3.407766 2.170200 4.998489 6.031162 5.329318 4.768958 5.728155 6.121844 4.777182 5.649223 6.523583 6.225306 4.999355 0.000000 3.739284 4.589491 6.135564 2.581814 4.599537 4.593388 5.350845 5.627942 3.859571 6.025641 6.283207 3.373513 3.406514 2.163524 2.137259 1.083107 6.877186 7.712612 3.412548 6.477967 6.070015 7.081943 5.747866 6.168413 7.295419 6.381931 4.283050 2.519630 0.000000 8.679405 2.567997 2.073979 7.415268 9.835926 8.537390 4.102887 2.656364 4.366055 5.163249 4.756571 3.595418 5.594695 4.335824 6.086613 5.573495 1.094691 2.168722 8.892718 2.929828 6.121812 5.371480 5.142432 4.465806 4.928746 5.788813 6.370411 4.252964 6.337529 0.000000 9.446974 3.283674 2.073655 8.351664 10.663943 9.040130 4.049265 2.623884 4.882754 4.841298 4.471513 4.479076 6.206349 5.543640 7.006873 6.742463 1.099690 2.169932 9.767949 2.356182 5.871459 4.678291 4.966599 4.393469 4.241520 5.555937 6.788962 5.637557 7.637226 1.775864 0.000000 9.210308 4.365567 2.643765 7.784235 10.133886 9.114117 4.906994 3.964327 5.183607 6.295441 4.801047 4.892132 6.106264 5.598111 6.678048 6.468021 2.155327 1.092235 9.836058 4.526765 7.067394 6.455418 6.657454 4.034931 4.944214 5.765250 6.641776 5.750005 7.206450 2.509678 3.075368 0.000000 10.590064 4.930630 3.341246 9.232226 11.619982 10.409307 5.760401 4.506558 6.281097 6.915966 5.806137 5.827809 7.399448 6.598241 8.017130 7.678799 2.153404 1.093266 11.057009 4.670758 7.837368 6.871634 7.159131 5.260524 5.688090 6.863458 7.979783 6.573228 8.424097 2.510430 2.510584 1.773782 0.000000 9.933693 4.821487 2.642333 8.677200 10.935516 9.583833 4.861098 3.942782 5.623613 6.034325 4.516347 5.572486 6.668183 6.576352 7.523171 7.496186 2.158954 1.092400 10.631502 4.180353 6.851157 5.892124 6.523343 3.950754 4.258017 5.528613 7.040912 6.836694 8.369570 3.075343 2.514605 1.772078 1.774854 0.000000 2.377048 5.680844 7.410970 2.837568 3.551808 2.862174 5.688885 6.462055 4.439292 5.619022 6.683009 4.517818 3.704228 3.917255 2.874142 3.007289 8.408958 9.495554 1.088837 7.069584 5.246601 6.680952 5.226017 7.009922 7.617057 6.428379 4.139062 4.512325 3.005881 8.064840 8.913362 9.210052 10.318645 9.959603 0.000000 2.373213 7.001289 8.600952 2.872456 2.813373 3.548929 7.069823 7.833255 5.682740 7.216573 7.897138 5.733415 4.720406 4.872788 3.566439 3.658535 9.576243 10.508883 1.088182 8.562612 6.809323 8.297521 6.921928 8.046194 8.911380 7.584710 5.065534 5.360621 3.174234 9.175803 10.212261 10.062960 11.322218 11.013570 1.802557 0.000000 2.353810 7.385199 8.976076 3.618800 2.977231 2.882147 7.069297 8.033834 5.905918 6.856293 7.877432 6.203539 4.949860 5.663063 4.199847 4.615931 10.063371 11.106794 1.089257 8.627713 6.258400 7.868724 6.559984 8.244930 8.801000 7.415549 5.054820 6.278443 4.479687 9.785990 10.562092 10.790929 11.976870 11.497210 1.793586 1.796493 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9247,.2119,-.3016;-2.3124,-.8509,1.2139;-3.6806,.076,-.4329;2.7186,-.6967,-1.0027;5.036,.0982,-1.223;3.3856,1.5075,.0859;-1.7367,1.308,.3203;-2.9211,.3655,.6906;-.6367,.2829,.1254;-1.4002,2.1948,1.5381;-2.0058,2.1693,-.9169;-1.0473,-.9199,.6975;.62,.3936,-.4417;-.233,-2.0409,.7362;1.4509,-.7288,-.3998;1.0435,-1.9276,.177;-4.8383,-.7345,-.1842;-5.5759,-.9059,-1.4975;4.2631,-.74,1.1875;-3.5487,.7488,1.5033;-.4825,2.757,1.3515;-2.2088,2.907,1.7291;-1.2504,1.5908,2.4368;-2.2206,1.5523,-1.7882;-2.8567,2.8342,-.7487;-1.1302,2.7887,-1.1292;.9767,1.3119,-.8883;-.5783,-2.9677,1.1759;1.7207,-2.7729,.1633;-4.5251,-1.7002,.2253;-5.4719,-.2364,.5639;-4.9357,-1.3993,-2.2322;-6.4705,-1.517,-1.3507;-5.8786,.0638,-1.8994;3.3417,-.8113,1.7632;4.627,-1.7199,.8847;5.0244,-.1909,1.7401; 0.8264136 0.1626450 0.1535819 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= 534 RedAO= T EigKep= 1.35D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.33D-07 NBFU= 532 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= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.77731368443 -1280.77731368 1 1.276736534945e+03 -6.372262813664e+03 2.132279325095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 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 4.7981 258.40 0.0495 0.000 75 78 0.24705 76 77 0.65175 -1280.60098628 2 Singlet-A 5.2214 237.45 0.1406 0.000 75 77 -0.16737 76 78 0.66921 76 79 0.12028 3 Singlet-A 5.5438 223.64 0.0319 0.000 75 77 0.11791 76 79 0.67511 4 Singlet-A 5.8166 213.15 0.0024 0.000 75 77 -0.12335 76 80 0.68321 5 Singlet-A 5.9635 207.90 0.0116 0.000 75 77 0.15377 76 81 0.55728 76 82 -0.36179 76 83 -0.10402 6 Singlet-A 6.1244 202.44 0.0335 0.000 75 77 -0.10553 76 81 0.41148 76 82 0.49755 76 83 0.11982 76 84 -0.10087 76 85 0.16869 7 Singlet-A 6.1923 200.22 0.1565 0.000 75 78 0.59092 75 79 0.19418 76 77 -0.18810 76 82 -0.13264 76 83 0.15728 8 Singlet-A 6.2280 199.07 0.0114 0.000 75 77 -0.12055 75 78 -0.16030 76 82 -0.17481 76 83 0.55285 76 84 -0.29223 9 Singlet-A 6.3066 196.59 0.0265 0.000 75 77 -0.21530 76 83 0.26139 76 84 0.58791 10 Singlet-A 6.3576 195.02 0.3138 0.000 74 77 -0.35595 75 77 0.39445 76 78 0.10614 76 79 -0.10518 76 82 0.18425 76 83 0.20416 76 84 0.15857 76 85 -0.25815 PT27395.600S 2022-11-14T22:49:00.000 -89.08798 -19.18609 -19.16297 -19.14629 -19.13699 -19.13537 -10.28869 -10.24721 -10.24133 -10.22954 -10.22830 -10.20974 -10.19527 -10.19275 -10.19125 -10.19121 -10.17504 -10.17062 -10.16789 -8.14924 -6.11316 -6.11105 -6.10966 -1.15925 -1.10466 -1.06241 -1.04390 -1.03248 -0.87661 -0.83740 -0.79754 -0.77771 -0.76359 -0.75245 -0.70201 -0.69159 -0.67111 -0.64407 -0.62572 -0.59686 -0.58105 -0.55636 -0.53777 -0.52950 -0.51500 -0.51111 -0.50151 -0.47944 -0.47781 -0.46586 -0.45791 -0.45717 -0.45230 -0.44511 -0.43613 -0.42821 -0.41670 -0.41490 -0.40379 -0.39883 -0.39391 -0.38790 -0.37656 -0.37247 -0.36116 -0.35997 -0.35785 -0.34781 -0.34082 -0.33510 -0.32836 -0.32529 -0.31825 -0.29399 -0.27017 -0.23503 -0.03183 -0.02488 -0.00772 -0.00058 0.00961 0.01140 0.01703 0.02166 0.02653 0.03239 0.03457 0.03802 0.04326 0.04475 0.04872 0.05099 0.05587 0.05892 0.06239 0.06724 0.07286 0.07434 0.07726 0.08149 0.08247 0.08794 0.09315 0.09482 0.09906 0.10167 0.10558 0.10957 0.11357 0.11696 0.11763 0.12277 0.12507 0.13117 0.13274 0.13637 0.13885 0.14362 0.14736 0.15458 0.15602 0.15739 0.16324 0.16511 0.17060 0.17551 0.17923 0.18006 0.18524 0.19023 0.19161 0.19462 0.19830 0.20169 0.20425 0.20513 0.20859 0.20960 0.21287 0.21754 0.22298 0.22503 0.22719 0.23028 0.23580 0.23770 0.23786 0.24318 0.24693 0.24846 0.25189 0.25389 0.26062 0.26484 0.27057 0.27522 0.28119 0.28386 0.28626 0.29016 0.29291 0.30173 0.30602 0.31118 0.31822 0.31828 0.32206 0.32879 0.33243 0.33775 0.33966 0.34543 0.35203 0.35323 0.35574 0.36019 0.36428 0.37013 0.37753 0.39108 0.39358 0.39393 0.39830 0.40264 0.40885 0.41615 0.42335 0.42534 0.43318 0.44542 0.45536 0.46404 0.46828 0.47228 0.47595 0.47892 0.48910 0.50278 0.50456 0.50897 0.52371 0.53129 0.53580 0.54384 0.55091 0.55599 0.56841 0.57630 0.59168 0.59763 0.59931 0.60252 0.60747 0.61524 0.62517 0.63051 0.63488 0.63817 0.64486 0.65265 0.65512 0.66351 0.67203 0.67547 0.67982 0.68532 0.68663 0.69515 0.69638 0.70146 0.70597 0.71546 0.71695 0.72513 0.72686 0.73584 0.74704 0.75003 0.75789 0.76039 0.77582 0.78108 0.79830 0.80678 0.80891 0.82545 0.83756 0.84070 0.84564 0.86490 0.88197 0.89529 0.89891 0.90188 0.91337 0.92265 0.93233 0.95394 0.96600 0.97107 0.98718 0.99247 1.00686 1.01718 1.03116 1.03336 1.04500 1.07652 1.07693 1.08253 1.08629 1.09198 1.10455 1.11799 1.12428 1.13221 1.13863 1.15670 1.16520 1.17526 1.18351 1.18983 1.20513 1.21241 1.22647 1.24581 1.26027 1.27259 1.27555 1.28802 1.29201 1.29940 1.30548 1.32849 1.34466 1.34813 1.37130 1.39431 1.41737 1.42600 1.45141 1.45178 1.46403 1.47050 1.47382 1.48078 1.49862 1.51151 1.51867 1.52677 1.53131 1.53536 1.54315 1.55549 1.56491 1.56800 1.58006 1.58638 1.59450 1.59850 1.60209 1.60987 1.61239 1.61836 1.63342 1.64057 1.64718 1.65358 1.66068 1.67021 1.67264 1.68052 1.69633 1.70039 1.70297 1.71420 1.71876 1.73192 1.73686 1.75063 1.76066 1.77730 1.78896 1.79945 1.80223 1.82445 1.83388 1.84266 1.85176 1.85509 1.86437 1.87838 1.89677 1.90530 1.92444 1.93678 1.94578 1.95307 1.96527 1.97168 1.97984 1.99608 1.99667 2.00717 2.01317 2.02194 2.03330 2.07625 2.08407 2.09265 2.10973 2.12068 2.14690 2.14845 2.16842 2.17155 2.18502 2.18914 2.19943 2.20533 2.23190 2.25303 2.25546 2.29265 2.31424 2.34906 2.37750 2.38933 2.40471 2.44517 2.45011 2.46331 2.46583 2.47664 2.48170 2.50024 2.50120 2.51027 2.52446 2.52839 2.54490 2.55054 2.55179 2.56301 2.57127 2.58939 2.59737 2.60703 2.61414 2.62998 2.64102 2.64949 2.66125 2.66956 2.67846 2.68928 2.71223 2.72032 2.73275 2.73945 2.76249 2.77568 2.79529 2.79988 2.80963 2.81008 2.82101 2.83150 2.83351 2.84658 2.85698 2.86542 2.87979 2.89101 2.89602 2.90047 2.90880 2.92888 2.95156 2.95428 2.96442 2.97517 2.97964 2.99442 3.01216 3.02463 3.06210 3.07108 3.10523 3.11674 3.15006 3.16231 3.18848 3.19005 3.22316 3.22781 3.24827 3.25966 3.27177 3.28928 3.31364 3.34492 3.35190 3.39226 3.43510 3.46649 3.54005 3.54943 3.59765 3.61792 3.63994 3.68372 3.71692 3.73394 3.77952 3.79473 3.80140 3.80742 3.80854 3.81085 3.83581 3.85126 3.95069 4.03645 4.05622 4.11366 4.15124 4.19838 4.20719 4.23808 4.29829 4.32107 4.40023 4.84276 5.00881 5.02964 5.03096 5.05574 5.10164 5.11609 5.12747 5.13059 5.18232 5.30528 5.37074 5.45037 5.59027 5.71154 5.82510 8.15104 17.29025 17.36645 17.48678 23.57981 23.76889 23.84111 23.86139 23.89593 23.92603 23.96426 23.96844 23.98139 23.98576 24.05814 24.10543 24.18398 49.85673 49.88813 49.92212 49.96202 49.97551 189.26358 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 S O O O O O 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 0.438116 -0.064792 -0.003636 -0.146898 -0.083780 -0.208226 0.741092 -0.518469 0.821312 -0.550269 -0.544335 -0.858211 0.024379 -0.324919 -0.805146 0.407161 -0.018940 -0.508001 -0.675534 0.151262 0.158441 0.144913 0.148774 0.182192 0.152783 0.143567 0.142972 0.130280 0.130180 0.159723 0.129628 0.148687 0.143295 0.141974 0.227520 0.221661 0.221244 -0.00000 -3.6409 -1.6510 3.6008 5.3803 -120.5128 -117.3874 -124.2541 -10.2973 15.0526 -1.5779 0.2053 3.3307 -3.5360 -10.2973 15.0526 -1.5779 -105.0797 -16.7717 -0.3762 -1.9499 -41.6582 80.9081 3.0101 5.2564 1.8146 -14.9648 -7357.6639 -1214.6927 -736.3766 -57.6466 370.3582 -25.7151 -21.0681 11.3260 1.6615 -1429.4320 -1393.3171 -334.4852 3.3484 -7.9262 3.9182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-332 APULGAR 2022-11-14T00:00:00.000 0 Electronic spectrum ethofumesate CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.7773137 RMSD=5.256e-09 PG=C01 [X(C13H18O5S1)] 0 3.8234336155 -0.2147383447 0.2307015866 0 -2.4352085921 0.8250768488 -1.2099155909 0 -3.7829289408 -0.249271942 0.3624952238 0 2.5987107498 0.6140991254 0.9953423865 0 4.9323993948 -0.1458502544 1.1592846242 0 3.3116545745 -1.4893772618 -0.2518649726 0 -1.8137172391 -1.3812027431 -0.4769951817 0 -3.0179357949 -0.4391334528 -0.7783534361 0 -0.7355443977 -0.3502623 -0.2058206946 0 -1.4590970479 -2.1685971031 -1.7564723325 0 -2.064139247 -2.3367943861 0.693014676 0 -1.1716499024 0.8824619612 -0.6883074651 0 0.5233516302 -0.4759605252 0.353014627 0 -0.3812002097 2.0201673757 -0.6433664381 0 1.3303981888 0.6638268704 0.3949415558 0 0.8976232559 1.8929954405 -0.0925264566 0 -4.9575810365 0.552802072 0.1728388232 0 -5.6982140496 0.6114107941 1.4942880408 0 4.1411855695 0.8511644722 -1.1838810972 0 -3.6375839585 -0.7746661117 -1.6177781825 0 -0.5296651512 -2.7234960453 -1.6106285046 0 -2.2525210356 -2.8816670206 -2.0003860962 0 -1.3223796608 -1.4969829377 -2.6080636227 0 -2.2916839912 -1.7902422135 1.6071879328 0 -2.900930029 -3.0052024474 0.4753159815 0 -1.1756016026 -2.9515077194 0.8602336837 0 0.8995236898 -1.4168767476 0.7312328501 0 -0.7461338825 2.9693933403 -1.0140456796 0 1.5567738897 2.74900193 -0.0157568863 0 -4.6649946119 1.5523982908 -0.1641309507 0 -5.5807966908 0.0979080025 -0.6107372123 0 -5.0683245639 1.0627339684 2.2640444717 0 -6.6055572149 1.2126287098 1.391835602 0 -5.9801788268 -0.3913930208 1.8232544915 0 3.2182540503 0.9452087501 -1.7538987692 0 4.4843735659 1.8134826017 -0.8093075258 0 4.9137002195 0.3604115763 -1.7745276622 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H18O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8234,-.2147,.2307;-2.4352,.8251,-1.2099;-3.7829,-.2493,.3625;2.5987,.6141,.9953;4.9324,-.1459,1.1593;3.3117,-1.4894,-.2519;-1.8137,-1.3812,-.477;-3.0179,-.4391,-.7784;-.7355,-.3503,-.2058;-1.4591,-2.1686,-1.7565;-2.0641,-2.3368,.693;-1.1717,.8825,-.6883;.5234,-.476,.353;-.3812,2.0202,-.6434;1.3304,.6638,.3949;.8976,1.893,-.0925;-4.9576,.5528,.1728;-5.6982,.6114,1.4943;4.1412,.8512,-1.1839;-3.6376,-.7747,-1.6178;-.5297,-2.7235,-1.6106;-2.2525,-2.8817,-2.0004;-1.3224,-1.497,-2.6081;-2.2917,-1.7902,1.6072;-2.9009,-3.0052,.4753;-1.1756,-2.9515,.8602;.8995,-1.4169,.7312;-.7461,2.9694,-1.014;1.5568,2.749,-.0158;-4.665,1.5524,-.1641;-5.5808,.0979,-.6107;-5.0683,1.0627,2.264;-6.6056,1.2126,1.3918;-5.9802,-.3914,1.8233;3.2183,.9452,-1.7539;4.4844,1.8135,-.8093;4.9137,.3604,-1.7745; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofume #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ethofumesate CONF50 gas 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1025 A 911 A 911 1314 1025 76 76 1682.5094928340 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398528946 0.000000 6.505935 0.000000 7.607583 2.333035 0.000000 1.664810 5.499820 6.470798 0.000000 1.448039 7.799837 8.752286 2.459777 0.000000 1.455848 6.269051 7.228307 2.547239 2.534408 0.000000 5.799909 2.406469 2.421530 5.061475 7.050787 5.131454 0.000000 6.919023 1.457410 1.386650 5.983478 8.188302 6.437695 1.558350 0.000000 4.581834 2.297496 3.101570 3.672879 5.833600 4.204702 1.516189 2.354783 0.000000 5.972567 3.195873 3.684295 5.637525 7.310566 5.048292 1.543634 2.525419 2.496876 0.000000 6.275378 3.708944 2.724194 5.526422 7.346373 5.523592 1.531271 2.583751 2.553307 2.528706 0.000000 5.196084 1.368192 3.033774 4.137912 6.459910 5.090788 2.362431 2.272332 1.393768 3.245391 3.614996 0.000000 3.312663 3.590060 4.312253 2.430623 4.494302 3.027792 2.640127 3.717804 1.383082 3.353365 3.205216 2.408878 0.000000 4.841254 2.442984 4.211160 3.679982 6.014609 5.109536 3.694469 3.608151 2.436379 4.466163 4.858118 1.386075 2.835779 0.000000 2.648410 4.096506 5.194316 1.404126 3.770174 2.996669 3.850699 4.636933 2.378531 4.520231 4.540425 2.735228 1.397211 2.418122 0.000000 3.620412 3.673796 5.167584 2.390132 4.690772 4.158531 4.268437 4.608773 2.777099 4.981905 5.223048 2.378660 2.439373 1.398208 1.391321 0.000000 8.814686 2.889378 1.434956 7.601172 9.963579 8.528255 3.747871 2.377168 4.334109 4.834009 4.122179 3.896604 5.579555 4.874691 6.292880 6.012483 0.000000 9.640589 4.243298 2.385382 8.311914 10.662815 9.414887 4.790176 3.667756 5.333224 6.022126 4.747679 5.032591 6.418159 5.901254 7.114260 6.904021 1.515982 0.000000 1.799489 6.576497 8.148241 2.680381 2.666549 2.652341 6.398751 7.285763 5.116886 6.388269 7.224394 5.335990 4.148739 4.702201 3.229288 3.577312 9.204198 10.200189 0.000000 7.706957 2.042360 2.053935 6.902785 9.030620 7.118177 2.235120 1.095984 3.255085 2.589997 3.202458 3.113008 4.613744 4.400524 5.549878 5.478222 2.590535 3.981502 7.958696 0.000000 5.351059 4.047720 4.538582 5.264728 6.644609 4.257349 2.176158 3.478863 2.765522 1.092258 2.794802 3.777003 3.164831 4.843550 4.353861 5.064956 5.789760 6.890284 5.897216 3.668399 0.000000 7.000535 3.794492 3.854200 6.687991 8.312117 5.996319 2.182811 2.836405 3.453939 1.094296 2.754411 4.130194 4.362498 5.419532 5.580809 6.029987 4.882196 6.023881 7.448503 2.550341 1.773460 0.000000 6.015159 2.930046 4.054048 5.728538 7.425681 5.198654 2.190039 2.709575 2.725824 1.093145 3.486059 3.061036 3.635546 4.137173 4.552403 4.769517 5.014950 6.357872 6.114952 2.619652 1.768504 1.775327 0.000000 6.463094 3.846630 2.479448 5.483719 7.422400 5.911345 2.177059 2.836150 2.789644 3.485766 1.089132 3.696907 3.350330 4.820183 4.539986 5.160131 3.828083 4.169548 7.493257 3.639127 3.785501 3.769261 4.335193 0.000000 7.284476 4.210456 2.895825 6.604227 8.366885 6.436049 2.174006 2.858336 3.493072 2.785618 1.092877 4.411164 4.258841 5.731913 5.601105 6.224451 4.120765 4.684335 8.198530 3.146267 3.170713 2.562186 3.778065 1.768741 0.000000 5.733809 4.487173 3.787872 5.193962 6.728211 4.848717 2.158988 3.520112 2.845453 2.745991 1.093313 4.134890 3.045004 5.254469 4.423480 5.354925 5.201545 5.792274 6.848865 4.115889 2.564056 3.057414 3.763811 1.775421 1.768560 0.000000 3.200768 4.462606 4.839900 2.661175 4.250038 2.605785 2.970314 4.310606 2.165452 3.509537 3.103386 3.404675 1.081609 3.917020 2.151295 3.410841 6.204604 6.944519 4.395457 5.149333 3.038774 4.420717 4.011754 3.330241 4.126951 2.584159 0.000000 5.706929 2.736683 4.634306 4.557745 6.831826 6.076776 4.511745 4.103010 3.416644 5.240082 5.727724 2.154635 3.918024 1.082409 3.407766 2.170200 4.998489 6.031162 5.329318 4.768958 5.728155 6.121844 4.777182 5.649223 6.523583 6.225306 4.999355 0.000000 3.739284 4.589491 6.135564 2.581814 4.599537 4.593388 5.350845 5.627942 3.859571 6.025641 6.283207 3.373513 3.406514 2.163524 2.137259 1.083107 6.877186 7.712612 3.412548 6.477967 6.070015 7.081943 5.747866 6.168413 7.295419 6.381931 4.283050 2.519630 0.000000 8.679405 2.567997 2.073979 7.415268 9.835926 8.537390 4.102887 2.656364 4.366055 5.163249 4.756571 3.595418 5.594695 4.335824 6.086613 5.573495 1.094691 2.168722 8.892718 2.929828 6.121812 5.371480 5.142432 4.465806 4.928746 5.788813 6.370411 4.252964 6.337529 0.000000 9.446974 3.283674 2.073655 8.351664 10.663943 9.040130 4.049265 2.623884 4.882754 4.841298 4.471513 4.479076 6.206349 5.543640 7.006873 6.742463 1.099690 2.169932 9.767949 2.356182 5.871459 4.678291 4.966599 4.393469 4.241520 5.555937 6.788962 5.637557 7.637226 1.775864 0.000000 9.210308 4.365567 2.643765 7.784235 10.133886 9.114117 4.906994 3.964327 5.183607 6.295441 4.801047 4.892132 6.106264 5.598111 6.678048 6.468021 2.155327 1.092235 9.836058 4.526765 7.067394 6.455418 6.657454 4.034931 4.944214 5.765250 6.641776 5.750005 7.206450 2.509678 3.075368 0.000000 10.590064 4.930630 3.341246 9.232226 11.619982 10.409307 5.760401 4.506558 6.281097 6.915966 5.806137 5.827809 7.399448 6.598241 8.017130 7.678799 2.153404 1.093266 11.057009 4.670758 7.837368 6.871634 7.159131 5.260524 5.688090 6.863458 7.979783 6.573228 8.424097 2.510430 2.510584 1.773782 0.000000 9.933693 4.821487 2.642333 8.677200 10.935516 9.583833 4.861098 3.942782 5.623613 6.034325 4.516347 5.572486 6.668183 6.576352 7.523171 7.496186 2.158954 1.092400 10.631502 4.180353 6.851157 5.892124 6.523343 3.950754 4.258017 5.528613 7.040912 6.836694 8.369570 3.075343 2.514605 1.772078 1.774854 0.000000 2.377048 5.680844 7.410970 2.837568 3.551808 2.862174 5.688885 6.462055 4.439292 5.619022 6.683009 4.517818 3.704228 3.917255 2.874142 3.007289 8.408958 9.495554 1.088837 7.069584 5.246601 6.680952 5.226017 7.009922 7.617057 6.428379 4.139062 4.512325 3.005881 8.064840 8.913362 9.210052 10.318645 9.959603 0.000000 2.373213 7.001289 8.600952 2.872456 2.813373 3.548929 7.069823 7.833255 5.682740 7.216573 7.897138 5.733415 4.720406 4.872788 3.566439 3.658535 9.576243 10.508883 1.088182 8.562612 6.809323 8.297521 6.921928 8.046194 8.911380 7.584710 5.065534 5.360621 3.174234 9.175803 10.212261 10.062960 11.322218 11.013570 1.802557 0.000000 2.353810 7.385199 8.976076 3.618800 2.977231 2.882147 7.069297 8.033834 5.905918 6.856293 7.877432 6.203539 4.949860 5.663063 4.199847 4.615931 10.063371 11.106794 1.089257 8.627713 6.258400 7.868724 6.559984 8.244930 8.801000 7.415549 5.054820 6.278443 4.479687 9.785990 10.562092 10.790929 11.976870 11.497210 1.793586 1.796493 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9247,.2119,-.3016;-2.3124,-.8509,1.2139;-3.6806,.076,-.4329;2.7186,-.6967,-1.0027;5.036,.0982,-1.223;3.3856,1.5075,.0859;-1.7367,1.308,.3203;-2.9211,.3655,.6906;-.6367,.2829,.1254;-1.4002,2.1948,1.5381;-2.0058,2.1693,-.9169;-1.0473,-.9199,.6975;.62,.3936,-.4417;-.233,-2.0409,.7362;1.4509,-.7288,-.3998;1.0435,-1.9276,.177;-4.8383,-.7345,-.1842;-5.5759,-.9059,-1.4975;4.2631,-.74,1.1875;-3.5487,.7488,1.5033;-.4825,2.757,1.3515;-2.2088,2.907,1.7291;-1.2504,1.5908,2.4368;-2.2206,1.5523,-1.7882;-2.8567,2.8342,-.7487;-1.1302,2.7887,-1.1292;.9767,1.3119,-.8883;-.5783,-2.9677,1.1759;1.7207,-2.7729,.1633;-4.5251,-1.7002,.2253;-5.4719,-.2364,.5639;-4.9357,-1.3993,-2.2322;-6.4705,-1.517,-1.3507;-5.8786,.0638,-1.8994;3.3417,-.8113,1.7632;4.627,-1.7199,.8847;5.0244,-.1909,1.7401; 0.8264136 0.1626450 0.1535819 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= 911 RedAO= T EigKep= 1.69D-06 NBF= 911 NBsUse= 907 1.00D-06 EigRej= 8.65D-07 NBFU= 907 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= 1000 1000 1000 1000 1000 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.78204111139 -1280.89143975218 -0.109398640787 -1280.88690038408 0.004539368091 -1280.89461904113 -0.007718657041 -1280.89478502318 -0.000165982053 -1280.89480290756 -0.000017884382 -1280.89480670770 -0.000003800144 -1280.89480696280 -0.000000255097 -1280.89480700040 -0.000000037602 -1280.89480700288 -0.000000002473 -1280.89480700295 -0.000000000074 -1280.89480700309 -0.000000000140 -1280.89480700 12 1.276296406806e+03 -6.372672363075e+03 2.133011509327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244597457 LenY= 4243545807 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. PT26242.400S 2022-11-14T23:13:30.000 -89.06771 -19.18585 -19.16200 -19.14593 -19.13442 -19.13368 -10.28598 -10.24455 -10.23847 -10.22752 -10.22227 -10.20759 -10.19267 -10.19019 -10.18894 -10.18884 -10.17333 -10.16919 -10.16649 -8.12245 -6.08739 -6.08397 -6.08393 -1.14505 -1.10077 -1.05477 -1.04064 -1.02089 -0.87345 -0.83512 -0.79022 -0.77565 -0.76060 -0.74940 -0.70101 -0.68940 -0.66583 -0.64135 -0.62338 -0.59377 -0.57831 -0.54989 -0.53543 -0.52729 -0.51274 -0.50499 -0.49620 -0.47652 -0.47558 -0.46389 -0.45566 -0.45516 -0.44921 -0.44275 -0.43456 -0.42706 -0.41551 -0.41353 -0.40314 -0.39790 -0.39277 -0.38655 -0.37567 -0.37129 -0.36052 -0.35923 -0.35683 -0.34660 -0.34061 -0.33430 -0.32760 -0.32479 -0.31774 -0.29375 -0.26916 -0.23369 -0.03130 -0.02216 -0.00761 -0.00107 0.00893 0.01177 0.01638 0.02094 0.02819 0.03170 0.03494 0.03774 0.04376 0.04421 0.04801 0.05097 0.05567 0.05826 0.06157 0.06616 0.07187 0.07350 0.07676 0.07976 0.08177 0.08692 0.09105 0.09334 0.09747 0.10045 0.10333 0.10747 0.11129 0.11555 0.11628 0.12105 0.12381 0.12860 0.13005 0.13378 0.13683 0.13998 0.14447 0.15094 0.15296 0.15652 0.16043 0.16143 0.16686 0.17193 0.17578 0.17648 0.18068 0.18558 0.18661 0.19016 0.19224 0.19664 0.19899 0.19932 0.20078 0.20454 0.20796 0.21208 0.21778 0.21970 0.22095 0.22428 0.22973 0.23080 0.23234 0.23761 0.23971 0.24128 0.24530 0.25051 0.25341 0.25777 0.26254 0.26747 0.26978 0.27500 0.27711 0.28165 0.28331 0.29334 0.29689 0.29924 0.30257 0.30431 0.30745 0.31123 0.31415 0.31842 0.32063 0.32549 0.33136 0.33282 0.33565 0.33769 0.34250 0.34315 0.34852 0.35367 0.35544 0.36188 0.36385 0.37009 0.37478 0.37759 0.38153 0.38621 0.39130 0.39261 0.39480 0.40037 0.40900 0.41171 0.41425 0.41787 0.42188 0.42501 0.42901 0.43393 0.43712 0.44193 0.44841 0.45286 0.45930 0.46141 0.46834 0.47276 0.47555 0.48347 0.48937 0.49411 0.49701 0.50501 0.50955 0.51456 0.52097 0.52213 0.52318 0.53031 0.53906 0.54074 0.54261 0.55194 0.55560 0.55722 0.56117 0.56470 0.57025 0.57206 0.57804 0.58456 0.59068 0.59393 0.59654 0.60128 0.60915 0.61074 0.61260 0.61817 0.62269 0.63176 0.63802 0.64111 0.64742 0.64912 0.65531 0.66008 0.66809 0.67203 0.67728 0.68071 0.68967 0.69228 0.69844 0.70179 0.70547 0.70985 0.71300 0.71920 0.72015 0.72554 0.73397 0.74041 0.74448 0.75479 0.75941 0.76167 0.76787 0.77353 0.78039 0.79265 0.79958 0.80202 0.80780 0.81251 0.81651 0.83000 0.83193 0.83715 0.84295 0.84581 0.85636 0.86286 0.86864 0.87191 0.88257 0.88402 0.89159 0.89194 0.89927 0.90781 0.91342 0.92127 0.92195 0.93088 0.93649 0.94212 0.94372 0.95146 0.95587 0.96297 0.97863 0.98316 0.98795 0.99077 0.99821 1.00087 1.00593 1.01405 1.02239 1.02419 1.02966 1.03606 1.04335 1.04941 1.05022 1.05354 1.06245 1.06933 1.06992 1.07876 1.08568 1.09098 1.09178 1.09843 1.10924 1.11763 1.12339 1.12675 1.13262 1.13398 1.14144 1.14384 1.14906 1.15466 1.15948 1.16114 1.16736 1.16838 1.17171 1.17526 1.18011 1.18691 1.19498 1.20391 1.20829 1.21520 1.21623 1.22304 1.22678 1.23104 1.23934 1.24097 1.24590 1.25398 1.25778 1.26217 1.26938 1.27344 1.28052 1.28407 1.29418 1.29601 1.30028 1.30951 1.31332 1.31881 1.32861 1.33076 1.33784 1.34345 1.34655 1.34946 1.35697 1.36260 1.36956 1.37401 1.37529 1.39188 1.39568 1.40256 1.40982 1.41359 1.41598 1.42053 1.42881 1.43813 1.44123 1.44609 1.45024 1.45622 1.46216 1.47055 1.47487 1.47655 1.48731 1.49236 1.49732 1.50145 1.51132 1.52271 1.52712 1.52953 1.53852 1.54545 1.55166 1.55846 1.56762 1.57074 1.57469 1.59157 1.59981 1.60310 1.60988 1.62173 1.62892 1.63348 1.64651 1.64828 1.66014 1.67542 1.69011 1.70500 1.70897 1.71825 1.72695 1.74224 1.75442 1.75797 1.76898 1.77224 1.78291 1.79372 1.81616 1.82671 1.82683 1.83299 1.84533 1.85771 1.86984 1.87421 1.89998 1.90697 1.91174 1.91563 1.92442 1.93105 1.94284 1.96359 1.98190 1.99081 1.99465 1.99788 2.01621 2.02001 2.03486 2.04085 2.05913 2.07078 2.07355 2.09161 2.09582 2.09955 2.11082 2.11760 2.13414 2.13990 2.14280 2.15522 2.15948 2.16567 2.17116 2.17740 2.19065 2.19563 2.20571 2.21014 2.21459 2.22738 2.23359 2.24968 2.25488 2.26507 2.27523 2.27841 2.29633 2.30863 2.31357 2.33266 2.33749 2.36608 2.37087 2.38085 2.38879 2.41783 2.43201 2.45057 2.45572 2.46860 2.48686 2.50097 2.51370 2.52005 2.55226 2.57145 2.60998 2.61244 2.62349 2.65593 2.66666 2.67786 2.70013 2.71423 2.73128 2.76301 2.78367 2.79830 2.80121 2.81499 2.82191 2.83056 2.83959 2.85747 2.86380 2.87004 2.87592 2.88403 2.88902 2.91138 2.91902 2.92728 2.94163 2.94267 2.95204 2.95337 2.96112 2.96970 2.97633 2.98327 3.00159 3.00443 3.01903 3.02862 3.03878 3.03964 3.05368 3.06130 3.08184 3.09035 3.09993 3.10596 3.11680 3.11923 3.13584 3.14537 3.14794 3.15241 3.16958 3.17621 3.18472 3.19286 3.20319 3.21054 3.21822 3.23263 3.23898 3.25278 3.25487 3.26532 3.26782 3.27807 3.28733 3.30508 3.30896 3.31115 3.32846 3.33668 3.33988 3.34539 3.35604 3.35981 3.36893 3.37719 3.38996 3.39781 3.40770 3.42223 3.42780 3.43843 3.45886 3.46013 3.46575 3.46821 3.47730 3.49474 3.50763 3.51315 3.51699 3.53115 3.53722 3.55051 3.55678 3.56639 3.57002 3.58293 3.59213 3.59419 3.60711 3.61701 3.63007 3.63547 3.65025 3.65839 3.67400 3.67756 3.68282 3.69723 3.69949 3.70253 3.71185 3.72394 3.74158 3.75489 3.77230 3.78967 3.79975 3.80522 3.80654 3.82068 3.84346 3.84997 3.86293 3.87561 3.88019 3.90275 3.90681 3.91613 3.93026 3.94298 3.94914 3.96181 3.97469 3.98128 3.99715 4.00025 4.02046 4.06034 4.06339 4.09323 4.10088 4.11563 4.13393 4.14864 4.18964 4.20700 4.22134 4.23880 4.25701 4.26847 4.28675 4.29051 4.30522 4.30926 4.31103 4.32499 4.33525 4.33884 4.34955 4.35570 4.36325 4.37094 4.37455 4.38306 4.39084 4.39914 4.40627 4.41559 4.41964 4.42734 4.44183 4.44580 4.46235 4.47588 4.48004 4.49246 4.50369 4.51529 4.52399 4.53992 4.54440 4.55448 4.56363 4.56605 4.58962 4.60194 4.60491 4.61561 4.62292 4.63022 4.64437 4.64958 4.65675 4.66219 4.67384 4.69970 4.73022 4.73436 4.76912 4.78675 4.81455 4.83101 4.84364 4.86177 4.93196 4.94370 4.96794 4.98336 5.00421 5.03193 5.03830 5.04153 5.04834 5.06256 5.07738 5.10957 5.12020 5.12905 5.17274 5.20895 5.21239 5.24100 5.24870 5.25958 5.29241 5.30982 5.32467 5.34135 5.36506 5.38194 5.39771 5.41400 5.43640 5.44993 5.45476 5.47972 5.48639 5.50085 5.51375 5.52102 5.55046 5.55295 5.58544 5.60407 5.63291 5.64658 5.65664 5.67446 5.68876 5.70199 5.71339 5.72089 5.72937 5.74944 5.75923 5.77851 5.80568 5.82395 5.83012 5.85641 5.86013 5.88020 5.88930 5.90429 5.92777 5.93899 5.97156 5.97972 5.98816 5.99224 6.05573 6.06541 6.12557 6.20075 6.26520 6.40802 6.46057 6.49021 6.54183 6.62165 6.68373 6.71779 6.74599 6.88565 7.11167 7.16690 7.18102 7.20046 7.20621 7.21327 7.22225 7.24547 7.26975 7.27575 7.29922 7.31796 7.32136 7.36251 7.37033 7.40451 7.42101 7.43809 7.44780 7.45352 7.47757 7.50046 7.51982 7.53143 7.56666 7.57559 7.63661 7.67302 7.67948 7.69869 7.72769 7.74101 7.75921 7.79899 7.80684 7.82115 7.82590 7.83555 7.86313 7.87906 7.92221 7.95822 7.96801 8.01850 8.02550 8.07174 8.10100 8.15638 8.18423 8.19331 8.23355 8.24345 8.29095 8.30283 8.32067 8.38884 8.41463 8.46859 8.50920 8.60225 8.61558 8.74708 8.81905 9.06184 9.21720 9.39841 14.32399 14.33361 14.35468 14.40133 14.41035 14.41728 14.42823 14.45071 14.45935 14.48124 14.50277 14.51840 14.51939 14.55220 14.55724 14.57858 14.61337 14.62760 14.65947 14.77975 14.93320 14.98770 14.99685 15.14271 15.22661 17.75827 17.88999 18.10747 24.10495 24.16110 24.25895 24.35139 24.41327 24.41453 24.49630 24.55813 24.97504 25.01818 25.40889 25.43791 25.82156 50.03827 50.16524 50.21131 50.29025 50.32152 190.21529 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 S O O O O O 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 0.743490 -0.812081 -0.531236 -0.657863 -0.408916 -0.456232 -0.419252 0.720296 1.104513 -0.473724 -0.271692 -0.151564 -0.224593 -0.124793 0.152320 -0.165635 0.018512 -0.457776 -0.406094 0.135032 0.155549 0.148236 0.147322 0.167347 0.143441 0.153155 0.153644 0.146850 0.141765 0.165370 0.134099 0.146299 0.143295 0.140512 0.226182 0.194482 0.179742 -0.00000 -3.5773 -1.6188 3.3445 5.1579 -120.2070 -116.8781 -123.2100 -10.1635 14.1168 -1.3344 -0.1086 3.2203 -3.1116 -10.1635 14.1168 -1.3344 -97.1719 -15.5370 -1.4450 0.0363 -40.8925 75.3515 5.4209 4.6725 1.6137 -13.9217 -7322.6792 -1214.4267 -732.6122 -60.4072 344.0694 -21.9403 -19.9020 4.7000 1.8226 -1423.5259 -1379.2683 -333.6724 4.1480 -8.7998 3.5173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-332 APULGAR 2022-11-14T00:00:00.000 0 Single Point ethofumesate CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.894807 RMSD=5.075e-09 Dipole=-1.4210297,0.7022831,-1.267033 Quadrupole=-0.4060732,2.8634636,-2.4573904,8.2479785,-9.8922339,-0.8343226 PG=C01 [X(C13H18O5S1)] 0 3.8234336155 -0.2147383447 0.2307015866 0 -2.4352085921 0.8250768488 -1.2099155909 0 -3.7829289408 -0.249271942 0.3624952238 0 2.5987107498 0.6140991254 0.9953423865 0 4.9323993948 -0.1458502544 1.1592846242 0 3.3116545745 -1.4893772618 -0.2518649726 0 -1.8137172391 -1.3812027431 -0.4769951817 0 -3.0179357949 -0.4391334528 -0.7783534361 0 -0.7355443977 -0.3502623 -0.2058206946 0 -1.4590970479 -2.1685971031 -1.7564723325 0 -2.064139247 -2.3367943861 0.693014676 0 -1.1716499024 0.8824619612 -0.6883074651 0 0.5233516302 -0.4759605252 0.353014627 0 -0.3812002097 2.0201673757 -0.6433664381 0 1.3303981888 0.6638268704 0.3949415558 0 0.8976232559 1.8929954405 -0.0925264566 0 -4.9575810365 0.552802072 0.1728388232 0 -5.6982140496 0.6114107941 1.4942880408 0 4.1411855695 0.8511644722 -1.1838810972 0 -3.6375839585 -0.7746661117 -1.6177781825 0 -0.5296651512 -2.7234960453 -1.6106285046 0 -2.2525210356 -2.8816670206 -2.0003860962 0 -1.3223796608 -1.4969829377 -2.6080636227 0 -2.2916839912 -1.7902422135 1.6071879328 0 -2.900930029 -3.0052024474 0.4753159815 0 -1.1756016026 -2.9515077194 0.8602336837 0 0.8995236898 -1.4168767476 0.7312328501 0 -0.7461338825 2.9693933403 -1.0140456796 0 1.5567738897 2.74900193 -0.0157568863 0 -4.6649946119 1.5523982908 -0.1641309507 0 -5.5807966908 0.0979080025 -0.6107372123 0 -5.0683245639 1.0627339684 2.2640444717 0 -6.6055572149 1.2126287098 1.391835602 0 -5.9801788268 -0.3913930208 1.8232544915 0 3.2182540503 0.9452087501 -1.7538987692 0 4.4843735659 1.8134826017 -0.8093075258 0 4.9137002195 0.3604115763 -1.7745276622