Gaussian 16 GINC-CIBELES2-321 APULGAR Optimization isofetamid CONF12 octanol EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 96 96 708 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C20H25NO3S)] C1[X(C20H25NO3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 334.28389999999973 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0259,-3.1196,1.2852;-3.4007,2.0387,-.5955;2.9584,2.094,-.1821;-1.6121,-.9788,-1.5568;-2.1001,-1.0341,.6409;-3.1429,-.0234,.5604;-2.6082,1.2754,-.0892;-4.3533,-.541,-.2197;-3.5977,.3031,1.9873;-1.1504,1.5689,-.0687;-.5067,2.0623,-1.2198;-.3837,1.3044,1.062;-1.3458,-1.3697,-.4294;.8705,2.2175,-1.1942;1.6321,1.9193,-.0637;.9872,1.4835,1.0892;-1.2314,2.3701,-2.4973;-.1603,-2.2025,-.1685;3.8524,1.5267,.7841;.9474,-2.3079,-.9758;5.201,2.1671,.5331;3.902,.0146,.6496;1.941,-3.1372,-.3854;1.1533,-1.631,-2.2925;1.5825,-3.6385,.8267;-4.6945,-1.4729,.2323;-4.1227,-.7347,-1.2649;-5.1794,.1672,-.1794;-4.3691,1.0712,1.969;-4.0243,-.586,2.4545;-2.7914,.6613,2.6276;-1.7627,-1.2555,1.5645;-.851,.9575,1.9728;1.384,2.5605,-2.0851;1.522,1.2595,2.0011;-1.8893,1.5551,-2.7991;-1.8436,3.2677,-2.4111;-.52,2.5352,-3.3061;3.5241,1.7996,1.7927;5.9256,1.8017,1.2608;5.5772,1.9284,-.4633;5.1515,3.252,.6329;4.2603,-.2775,-.3395;2.9306,-.4553,.8067;4.586,-.4006,1.3909;2.8925,-3.3471,-.8538;.4919,-2.0296,-3.0614;.9642,-.5598,-2.2276;2.1791,-1.7719,-2.631;2.1491,-4.2987,1.4659; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3046883/Gau-28018.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3046883/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization isofetamid CONF12 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 25 18 25 7 15 19 13 6 13 32 7 8 9 10 26 27 28 29 30 31 11 12 14 17 16 33 18 15 34 16 35 36 37 38 20 21 22 39 23 24 40 41 42 43 44 45 25 46 47 48 49 50 1.7288 1.7036 1.2112 1.343 1.4334 1.2226 1.4545 1.3517 1.0079 1.5475 1.5302 1.5328 1.4872 1.0905 1.0878 1.0888 1.0888 1.0912 1.0901 1.4081 1.3915 1.3862 1.5007 1.3829 1.0808 1.4721 1.3952 1.084 1.391 1.0806 1.0899 1.0899 1.0897 1.3747 1.5139 1.5188 1.0952 1.4225 1.4947 1.09 1.0914 1.0906 1.0918 1.0905 1.0908 1.3598 1.0812 1.0897 1.0897 1.0894 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 18 15 6 6 13 5 5 5 7 7 8 2 2 6 6 6 6 26 26 27 6 6 6 29 29 30 7 7 11 10 10 14 10 10 16 4 4 5 11 11 15 3 3 14 12 12 15 11 11 11 36 36 37 1 1 13 3 3 3 21 21 22 18 18 23 19 19 19 40 40 41 19 19 19 43 43 44 20 20 25 20 20 20 47 47 48 1 1 23 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 19 13 32 32 7 8 9 8 9 9 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 11 12 12 14 17 17 16 33 33 5 18 18 15 34 34 14 16 16 15 35 35 36 37 38 37 38 38 13 20 20 21 22 39 22 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 25 46 46 47 48 49 48 49 49 23 50 50 91.9284 120.3378 121.9247 116.3215 118.9571 111.0204 111.1175 108.0107 110.0725 108.3323 108.1786 118.5729 121.5181 119.9057 108.9824 112.482 111.1797 108.2024 107.6442 108.1939 110.1687 109.9354 113.412 107.7567 107.5905 107.7833 120.3967 120.9153 118.6197 118.5728 123.1618 118.2045 122.5195 120.5004 116.9748 121.9523 121.3136 116.7138 122.2333 119.3942 118.3582 116.0947 124.8608 119.0415 118.9371 118.7108 122.3393 111.9525 111.8873 110.3401 107.3751 107.5742 107.4947 122.4013 111.4949 126.024 106.0453 110.7759 109.5768 112.1737 108.3189 109.8426 111.3258 126.4149 122.2372 109.8542 111.4603 111.4259 107.8753 107.612 108.4687 110.9361 112.7818 109.837 107.9046 107.9428 107.2518 113.6273 123.2388 123.1336 111.8572 111.6389 110.1737 107.2353 107.757 108.0015 111.6225 120.4265 127.9432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 25 25 18 18 19 19 15 15 15 13 13 13 32 32 32 6 6 32 32 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 2 2 6 6 7 7 12 12 7 7 11 11 10 10 17 17 10 10 10 14 14 14 10 10 33 33 4 4 5 5 11 11 34 34 3 3 14 14 1 1 13 13 3 3 3 22 22 22 39 39 39 3 3 3 21 21 21 39 39 39 18 18 24 24 18 18 18 23 23 23 20 20 46 46 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 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 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 23 23 23 23 18 18 25 25 15 15 19 19 19 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 13 20 23 50 14 16 21 22 39 7 8 9 7 8 9 4 18 4 18 2 10 2 10 2 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 14 17 14 17 16 33 16 33 15 34 15 34 36 37 38 36 37 38 15 35 15 35 1 20 1 20 3 16 3 16 12 35 12 35 23 24 23 24 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 46 25 46 47 48 49 47 48 49 1 50 1 50 -176.6201 0.3134 -0.2285 -179.2913 -165.0788 15.5604 -167.4974 70.5553 -50.7929 -50.2537 72.6044 -168.8901 110.5922 -126.5497 -8.0442 -9.9967 168.3808 -170.3565 8.021 157.7295 -22.9261 34.2703 -146.3852 -83.8282 95.5162 54.7068 -65.2844 173.1989 178.1092 58.118 -63.3986 -63.6975 176.3113 54.7946 179.0483 -62.3428 58.3926 58.7118 177.3207 -61.9439 -60.5865 58.0224 178.7578 -44.1154 138.933 136.56 -40.3917 -174.6977 2.4092 2.3231 179.43 175.7507 -5.1163 -1.2541 177.8789 -0.8998 177.6999 -178.1517 0.448 -48.3451 72.246 -168.1212 128.7719 -110.6371 8.9958 -1.3153 179.9553 179.523 0.7936 -163.0289 20.4995 18.5825 -157.8891 178.9309 -1.669 0.3173 179.7174 -177.917 0.7641 2.7396 -178.5793 -0.3132 -178.6236 176.4854 -1.8251 178.1239 -62.3644 58.9625 -60.8263 58.6854 -179.9877 60.5763 -179.9119 -58.5851 60.7388 -60.4392 179.992 -57.5456 -178.7236 61.7076 -178.0698 60.7523 -58.8166 0.1463 -179.6716 178.5389 -1.279 -69.004 51.167 171.1641 112.8567 -126.9722 -6.9751 0.0912 179.0665 179.9093 -1.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 733 A 708 A 1114 733 2529.1769614892 50 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= 708 RedAO= T EigKep= 1.34D-06 NBF= 708 NBsUse= 703 1.00D-06 EigRej= 9.24D-07 NBFU= 703 Berny optimization. local minimum Step number 34 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00320 0.00353 0.00461 0.00502 0.00562 0.00581 0.00775 0.00917 0.01324 0.01470 0.01583 0.01629 0.01788 0.02020 0.02106 0.02197 0.02207 0.02241 0.02254 0.02292 0.02372 0.02432 0.02763 0.03089 0.03214 0.04022 0.04149 0.04360 0.04695 0.05123 0.05445 0.05495 0.05552 0.05573 0.05723 0.05759 0.05823 0.05832 0.05836 0.06456 0.07082 0.07115 0.07213 0.07233 0.07405 0.07541 0.08172 0.11493 0.14658 0.15489 0.15848 0.15890 0.15933 0.15984 0.15988 0.15995 0.15997 0.16000 0.16001 0.16003 0.16004 0.16005 0.16009 0.16018 0.16037 0.16059 0.16065 0.16101 0.16121 0.16201 0.16276 0.16412 0.17058 0.17753 0.20500 0.21750 0.22425 0.22579 0.22971 0.23562 0.24332 0.24575 0.24778 0.24901 0.25195 0.25775 0.27075 0.27602 0.27640 0.29107 0.29629 0.30389 0.30753 0.30995 0.31769 0.32317 0.32822 0.33183 0.34132 0.34203 0.34351 0.34462 0.34612 0.34651 0.34689 0.34731 0.34747 0.34751 0.34771 0.34790 0.34822 0.34848 0.34881 0.34947 0.35020 0.35052 0.35103 0.35125 0.35377 0.35517 0.35803 0.35856 0.36051 0.36101 0.36471 0.38928 0.39577 0.41617 0.41837 0.44161 0.45323 0.46336 0.46801 0.47756 0.47859 0.48588 0.49583 0.52213 0.56193 0.60280 0.84815 0.94773 0.99035 -2.92868965e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 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2.09738 2.11161 2.07339 2.06707 2.14396 2.07066 2.13539 2.09583 2.05195 2.13501 2.11647 2.03101 2.13165 2.09356 2.05752 2.01685 2.18168 2.08464 2.07345 2.08468 2.12473 1.94357 1.94196 1.92568 1.86780 1.89250 1.89021 2.14245 1.94591 2.19366 1.83829 1.92213 1.89490 1.97036 1.90403 1.93073 1.94894 2.19427 2.13973 1.91737 1.92891 1.93256 1.89335 1.89345 1.89734 1.92094 1.95332 1.91455 1.89365 1.89352 1.88656 1.98689 2.14595 2.15034 1.93227 1.95062 1.92409 1.87141 1.88431 1.89907 1.94979 2.09188 2.24132 -3.09141 0.00110 0.00204 -3.12051 -2.94051 0.20572 -2.87901 1.27471 -0.84160 -0.90729 1.22394 -2.97854 1.88006 -2.27189 -0.19119 -0.13345 2.96876 -2.91613 0.18609 2.77721 -0.36525 0.63959 -2.50286 -1.43561 1.70512 0.98460 -1.10804 3.06684 -3.14136 1.04919 -1.05912 -1.08079 3.10977 1.00146 3.13072 -1.07687 1.03100 1.01463 3.09022 -1.08510 -1.06262 1.01297 3.12084 -0.72333 2.46198 2.41915 -0.67873 -3.06984 0.01192 0.02899 3.11075 3.08674 -0.06194 -0.01173 3.12278 -0.01286 3.09561 -3.09718 0.01129 -0.79163 1.29056 -2.89410 2.29002 -1.91098 0.18755 -0.02240 -3.13709 3.12611 0.01143 -2.61652 0.58130 0.56400 -2.52136 3.12458 -0.02137 0.01545 -3.13049 -3.10788 0.00617 0.03851 -3.13063 -0.00383 -3.12187 3.08695 -0.03110 3.12577 -1.06876 1.03469 -1.05946 1.02920 3.13265 1.09460 -3.09994 -0.99648 1.07164 -1.03552 -3.12940 -0.97756 -3.08472 1.10458 -3.11676 1.05926 -1.03462 0.00553 -3.13382 3.12443 -0.01492 -1.45741 0.62754 2.74193 1.71016 -2.48808 -0.37369 -0.00466 3.11586 3.13469 -0.02798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001393 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.404543e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 25 18 25 7 15 19 13 6 13 32 7 8 9 10 26 27 28 29 30 31 11 12 14 17 16 33 18 15 34 16 35 36 37 38 20 21 22 39 23 24 40 41 42 43 44 45 25 46 47 48 49 50 1.7551 1.7293 1.2221 1.3599 1.4572 1.2346 1.4705 1.3605 1.0099 1.5628 1.538 1.5405 1.4892 1.0926 1.0898 1.09 1.0908 1.0935 1.0925 1.4187 1.4003 1.3908 1.5083 1.3889 1.0812 1.4813 1.4005 1.0844 1.3978 1.0805 1.0925 1.0927 1.0918 1.3799 1.5185 1.5239 1.0943 1.43 1.5018 1.0931 1.0939 1.0928 1.0936 1.0916 1.0936 1.3648 1.0829 1.0946 1.0899 1.0917 1.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 18 15 6 6 13 5 5 5 7 7 8 2 2 6 6 6 6 26 26 27 6 6 6 29 29 30 7 7 11 10 10 14 10 10 16 4 4 5 11 11 15 3 3 14 12 12 15 11 11 11 36 36 37 1 1 13 3 3 3 21 21 22 18 18 23 19 19 19 40 40 41 19 19 19 43 43 44 20 20 25 20 20 20 47 47 48 1 1 23 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 19 13 32 32 7 8 9 8 9 9 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 11 12 12 14 17 17 16 33 33 5 18 18 15 34 34 14 16 16 15 35 35 36 37 38 37 38 38 13 20 20 21 22 39 22 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 25 46 46 47 48 49 48 49 49 23 50 50 91.2858 120.6445 123.3419 116.091 117.5123 112.0256 110.1312 107.8687 109.4873 107.9549 109.3029 117.64 121.3073 121.0526 108.7936 111.1488 110.3959 108.8982 108.7848 108.7743 109.4695 109.5767 112.3523 108.5387 108.2554 108.5657 120.1712 120.9859 118.7967 118.434 122.8404 118.6395 122.3488 120.081 117.5691 122.3285 121.2654 116.3668 122.1349 119.9519 117.8871 115.556 125.0029 119.4406 118.8003 119.4432 121.7379 111.3605 111.2645 110.3333 107.017 108.4324 108.3 122.7535 111.4924 125.6876 105.3271 110.1285 108.5695 112.8932 109.093 110.6231 111.666 125.7215 122.5983 109.8573 110.5183 110.7275 108.4806 108.4869 108.7096 110.0617 111.9165 109.6966 108.498 108.4905 108.092 113.8404 122.9544 123.2051 110.7114 111.7621 110.2423 107.2231 107.9629 108.8092 111.7146 119.8562 128.4185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 25 25 18 18 19 19 15 15 15 13 13 13 32 32 32 6 6 32 32 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 2 2 6 6 7 7 12 12 7 7 11 11 10 10 17 17 10 10 10 14 14 14 10 10 33 33 4 4 5 5 11 11 34 34 3 3 14 14 1 1 13 13 3 3 3 22 22 22 39 39 39 3 3 3 21 21 21 39 39 39 18 18 24 24 18 18 18 23 23 23 20 20 46 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 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 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 23 23 23 18 18 25 25 15 15 19 19 19 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 13 20 23 50 14 16 21 22 39 7 8 9 7 8 9 4 18 4 18 2 10 2 10 2 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 14 17 14 17 16 33 16 33 15 34 15 34 36 37 38 36 37 38 15 35 15 35 1 20 1 20 3 16 3 16 12 35 12 35 23 24 23 24 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 46 25 46 47 48 49 47 48 49 1 50 1 -177.1233 0.0647 0.1161 -178.7927 -168.5102 11.7494 -164.9308 73.0602 -48.1957 -51.9924 70.1192 -170.6656 107.7059 -130.1824 -10.9672 -7.6435 170.1015 -167.0743 10.6707 159.1304 -20.9136 36.6518 -143.3922 -82.2474 97.7086 56.4128 -63.4867 175.716 -179.9859 60.1146 -60.6827 -61.9243 178.1762 57.3789 179.3746 -61.7021 59.0691 58.1315 177.0549 -62.1739 -60.885 58.0383 178.8096 -41.4511 141.052 138.5946 -38.9024 -175.8929 0.6833 1.6584 178.2346 176.8601 -3.546 -0.6706 178.9234 -0.7352 177.3661 -177.4577 0.6436 -45.3382 73.9632 -165.8024 131.2313 -109.4673 10.7671 -1.2831 -179.7412 179.1133 0.6551 -149.9127 33.3092 32.3165 -144.4617 179.02 -1.2242 0.8813 -179.3629 -178.0634 0.3577 2.2055 -179.3733 -0.221 -178.871 176.8672 -1.7828 179.0993 -61.2302 59.2889 -60.6979 58.9727 179.4918 62.7213 -177.6082 -57.0891 61.4062 -59.3246 -179.2959 -56.0044 -176.7352 63.2935 -178.5723 60.6969 -59.2745 0.318 -179.5541 179.017 -0.8551 -83.4942 35.9634 157.1098 97.995 -142.5473 -21.401 -0.2668 178.5254 179.6049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0654625185 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0259,-3.1196,1.2852;-3.4007,2.0387,-.5955;2.9584,2.094,-.1821;-1.6121,-.9788,-1.5568;-2.1001,-1.0341,.6409;-3.143,-.0234,.5604;-2.6082,1.2754,-.0892;-4.3533,-.541,-.2197;-3.5977,.3031,1.9873;-1.1504,1.5689,-.0687;-.5067,2.0623,-1.2198;-.3837,1.3044,1.062;-1.3458,-1.3697,-.4294;.8705,2.2175,-1.1942;1.6321,1.9193,-.0637;.9872,1.4835,1.0892;-1.2314,2.3701,-2.4973;-.1603,-2.2025,-.1685;3.8524,1.5267,.7841;.9474,-2.3079,-.9758;5.201,2.1671,.5331;3.902,.0147,.6497;1.941,-3.1372,-.3854;1.1533,-1.631,-2.2925;1.5825,-3.6385,.8267;-4.6945,-1.4729,.2323;-4.1227,-.7347,-1.2649;-5.1794,.1672,-.1794;-4.3691,1.0712,1.969;-4.0243,-.586,2.4545;-2.7914,.6612,2.6276;-1.7627,-1.2555,1.5645;-.851,.9575,1.9728;1.384,2.5605,-2.0851;1.522,1.2595,2.0011;-1.8893,1.5551,-2.7991;-1.8436,3.2677,-2.4111;-.52,2.5352,-3.3061;3.5241,1.7996,1.7927;5.9256,1.8017,1.2608;5.5772,1.9284,-.4633;5.1515,3.252,.6329;4.2603,-.2775,-.3395;2.9306,-.4553,.8067;4.586,-.4006,1.3909;2.8925,-3.3471,-.8538;.4919,-2.0296,-3.0614;.9642,-.5598,-2.2276;2.1791,-1.7719,-2.631;2.1491,-4.2987,1.4659; 0.000000 6.472037 0.000000 6.159054 6.372823 0.000000 3.916948 3.637154 5.676425 0.000000 3.047036 3.558456 6.004262 2.251877 0.000000 4.489281 2.377998 6.500864 2.781881 1.454493 0.000000 5.305073 1.211229 5.627258 2.868392 2.474904 1.547524 0.000000 5.300154 2.775501 7.772121 3.081206 2.461840 1.530166 2.522232 0.000000 5.033734 3.118059 7.134131 4.259879 2.417376 1.532803 2.497291 2.480798 0.000000 5.019888 2.358410 4.143813 2.986422 2.860306 2.627051 1.487175 3.838353 3.437817 0.000000 5.780200 2.960702 3.617324 3.253295 3.948292 3.803824 2.512729 4.751175 4.789021 1.408149 0.000000 4.448550 3.519782 3.652563 3.685121 2.931210 3.102876 2.504873 4.561316 3.491150 1.391508 2.407552 0.000000 2.807757 3.983411 5.530280 1.222555 1.351735 2.453995 2.950586 3.126681 3.702683 2.967094 3.620369 3.209427 0.000000 5.945148 4.316705 2.323556 4.063413 4.771263 4.920147 3.769605 5.987238 5.809594 2.402392 1.386174 2.738093 4.285354 0.000000 5.457987 5.062222 1.343039 4.599219 4.811261 5.192706 4.288948 6.473161 5.845424 2.804464 2.435424 2.389320 4.451765 1.395241 0.000000 4.706531 4.732928 2.423732 4.452070 4.008884 4.428161 3.789327 5.859432 4.818827 2.432602 2.810410 1.382871 3.986178 2.401262 1.391049 0.000000 6.784154 2.903901 4.794936 3.499266 4.710802 4.328094 2.982097 4.838197 5.475746 2.558640 1.500651 3.810922 4.274935 2.477838 3.784846 4.309472 0.000000 1.728810 5.354566 5.309083 2.352148 2.404887 3.765182 4.253823 4.510580 4.768836 3.900576 4.406138 3.723275 1.472141 4.653052 4.495849 4.060245 5.242104 0.000000 6.039975 7.400949 1.433380 6.451238 6.481599 7.168551 6.524241 8.521563 7.645189 5.075208 4.827494 4.251100 6.073102 3.644520 2.408951 2.881751 6.109391 5.560220 0.000000 2.572988 6.159850 4.904139 2.941908 3.677473 4.930521 5.125278 5.638391 6.021250 4.500388 4.612174 4.355847 2.537216 4.531245 4.378288 4.317499 5.380077 1.374706 5.122532 0.000000 7.436166 8.676389 2.354965 7.789915 7.972811 8.626715 7.884529 9.959165 9.110738 6.407837 5.971711 5.675663 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2.691314 2.778241 4.009859 2.555005 1.768317 1.773947 0.000000 2.453545 8.861353 7.277625 5.880995 5.485528 6.950483 7.674542 7.701259 7.472784 7.192319 7.804524 6.430814 4.974855 7.666546 6.948416 6.304587 8.855000 3.545112 6.804375 3.387991 7.996770 5.483337 2.205599 4.741449 1.080949 7.469271 7.660370 8.757600 8.557457 7.298152 7.229984 5.032957 6.213143 8.324824 5.984596 8.625800 9.762141 9.194030 6.890734 7.997817 8.184024 8.910030 5.714968 4.663600 5.385195 2.630355 5.253437 5.478452 4.868505 0.000000 C20H25NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9511,3.5336,-.5849;-2.9229,-2.8025,.0224;3.359,-1.6279,-.0754;-1.7245,.3875,1.6346;-2.29,.698,-.5461;-3.0961,-.5248,-.6776;-2.2888,-1.8041,-.285;-4.3564,-.4247,.1981;-3.5118,-.6603,-2.1547;-.7996,-1.8035,-.2874;-.0846,-2.4437,.7573;-.0806,-1.1321,-1.2839;-1.6074,1.0256,.5842;1.3028,-2.3473,.7662;2.0078,-1.6551,-.2263;1.3064,-1.0593,-1.2784;-.7669,-3.1589,1.8967;-.6682,2.1661,.4783;4.1797,-.7414,-.8902;.544,2.2739,1.1288;5.602,-1.2476,-.7262;4.0074,.7016,-.4315;1.2394,3.4663,.7554;1.1145,1.2723,2.0916;.5658,4.2384,-.1462;-4.9119,.4724,-.0857;-4.0971,-.3598,1.2545;-4.9945,-1.2952,.0464;-4.1034,-1.5676,-2.2842;-4.1243,.1984,-2.4432;-2.651,-.7145,-2.8253;-1.9984,1.1328,-1.4096;-.6036,-.6518,-2.0992;1.8712,-2.7908,1.5763;1.8134,-.525,-2.069;-1.5918,-2.5674,2.3007;-1.1874,-4.1132,1.5705;-.0559,-3.3548,2.7017;3.8788,-.8517,-1.9365;6.2841,-.6387,-1.3253;5.9121,-1.1872,.321;5.6834,-2.286,-1.0567;4.3343,.8068,.6068;2.9691,1.0306,-.5027;4.6164,1.3619,-1.0554;2.2123,3.7294,1.1516;.7111,1.4285,3.097;.8723,.25,1.8019;2.2,1.3753,2.1446;.8595,5.1892,-.5681; 0.2492646 0.1883695 0.1289470 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= 726 726 726 726 726 MxSgAt= 50 MxSgA2= 50. 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.30D-07 NBFU= 704 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= 730 730 730 730 730 MxSgAt= 50 MxSgA2= 50. 1 2.22602967e+00 2.07195786e+00 -2.15197396e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008078398 -0.003788728 0.013618935 -0.010893961 0.009643690 -0.007282751 0.007015876 0.005317564 -0.007434489 -0.004147705 0.006161050 -0.017668713 -0.002027157 -0.002838228 0.004997334 -0.005577091 0.001487089 0.002404918 0.008923804 -0.003158372 0.004870244 -0.005079233 -0.003017421 -0.003340904 -0.001576627 0.001860490 0.006178198 -0.003376855 0.000675360 0.000259986 0.000092845 0.002176564 -0.003030339 -0.000950397 -0.001393625 0.006358757 0.006380531 -0.009166598 0.008362797 0.001842972 0.001764644 -0.003831474 -0.008261001 -0.000573000 -0.000555105 0.000978257 -0.001324714 0.005921425 -0.000731924 0.000441623 -0.004686493 -0.004708111 0.004006341 -0.003940656 0.007337846 -0.003104148 0.007703001 0.003997339 -0.000082480 -0.003714905 0.003747936 0.002047578 0.000227339 -0.000764824 -0.005286936 0.000175087 0.004706155 -0.000130852 -0.003924565 0.001745255 0.002050882 -0.002882560 0.008648998 -0.005801793 0.002719525 0.000319616 -0.001644376 0.001237921 0.002100361 0.000401799 -0.001035929 0.000237671 0.002218545 0.000205979 -0.000919911 0.001299480 -0.001249637 -0.000527403 -0.002122326 -0.000128602 0.001725903 0.000443157 -0.000396503 0.000805222 0.000398184 0.000934049 -0.000798791 -0.000714926 -0.000260863 0.001193302 -0.000137491 0.000209071 0.001131081 0.000104577 -0.000583901 -0.001872133 -0.001421637 0.000900152 -0.001705175 0.001066733 0.001292032 0.001466317 0.000079065 -0.000996531 -0.001156011 0.000903320 -0.000412366 0.001173733 -0.001275857 0.001642454 -0.000761810 -0.000736129 -0.002049441 -0.001466617 0.001741293 -0.000223889 0.000329490 0.000889790 -0.001908121 -0.001521677 0.000876659 -0.000098658 0.001503689 -0.000149179 0.001513978 0.000948701 0.000068846 -0.000647421 -0.002247737 -0.000649759 -0.000813943 -0.001450644 0.001603367 0.000535902 0.002147839 -0.000497954 -0.000058651 0.000100452 -0.000711161 0.000888330 0.017668713 0.003867860 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1456.21596712176 -1456.21598074801 -0.000013626255 -1456.21598073154 0.000000016472 -1456.21598093326 -0.000000201718 -1456.21598094172 -0.000000008465 -1456.21598094387 -0.000000002150 -1456.21598094430 -0.000000000431 -1456.21598094428 0.000000000027 -1456.21598094421 0.000000000070 -1456.21598094419 0.000000000012 -1456.21598094 10 1.451001422227e+03 -8.407191583114e+03 3.001903454195e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245632401 LenY= 4245094379 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) PT531623.900S 2022-01-11T20:41:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.010785 -0.292476 -0.074505 -0.360239 0.058508 0.100355 -0.400680 -0.436666 -0.536026 0.999591 -0.070653 -0.353391 0.186518 -0.229072 -0.126742 -0.316877 -0.488072 -0.098978 -0.146973 0.308557 -0.593600 -0.343831 0.046418 -0.729072 -0.477262 0.167155 0.186392 0.175661 0.184852 0.177769 0.169687 0.267619 0.154741 0.145236 0.160771 0.172285 0.189842 0.152038 0.173408 0.164541 0.164459 0.158814 0.164533 0.178512 0.157926 0.154764 0.187533 0.196156 0.152055 0.207633 -0.00000 -88.88622 -19.15504 -19.11993 -19.10125 -14.34481 -10.29050 -10.26954 -10.24257 -10.23426 -10.23082 -10.20868 -10.20827 -10.19714 -10.19463 -10.18503 -10.18175 -10.18059 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2.19305 2.20385 2.20436 2.23015 2.23787 2.24271 2.25294 2.28019 2.29087 2.30365 2.31620 2.32447 2.34196 2.36081 2.37341 2.38213 2.39040 2.39542 2.39874 2.41583 2.43682 2.45071 2.46958 2.47214 2.48884 2.49766 2.49913 2.50903 2.51675 2.51979 2.53049 2.53670 2.54711 2.55317 2.55776 2.55915 2.57504 2.57998 2.58496 2.58878 2.59300 2.59852 2.61101 2.61909 2.62994 2.63554 2.63972 2.65556 2.66041 2.66612 2.68069 2.68506 2.68749 2.70301 2.70578 2.71585 2.71988 2.72093 2.73920 2.74316 2.75096 2.76104 2.76647 2.78373 2.78785 2.80706 2.81011 2.82022 2.82376 2.83065 2.85099 2.85513 2.86050 2.87078 2.87801 2.88492 2.88940 2.89809 2.90529 2.92812 2.93798 2.94770 2.95341 2.96077 2.97671 2.99078 2.99568 3.00289 3.02005 3.02717 3.03463 3.05528 3.06812 3.07251 3.07975 3.09379 3.10922 3.12127 3.14716 3.15233 3.15439 3.17345 3.18373 3.20912 3.22033 3.23275 3.24430 3.25198 3.26937 3.29533 3.32660 3.34275 3.35602 3.37528 3.38258 3.39653 3.42099 3.43320 3.44212 3.48318 3.50993 3.52430 3.57390 3.59575 3.61219 3.63005 3.68868 3.71759 3.78668 3.79456 3.80177 3.80820 3.81110 3.82134 3.82547 3.84048 3.84920 3.85152 3.85876 3.86632 3.88670 3.90645 3.94299 4.01662 4.01963 4.04631 4.08878 4.10603 4.17387 4.18543 4.20055 4.21571 4.29766 4.33900 4.35057 4.36817 4.39379 4.40920 4.85536 4.86805 5.00223 5.10984 5.15382 5.19658 5.27779 5.32923 5.40388 5.75089 5.83386 5.84361 8.02248 17.30990 17.48762 17.53570 23.62212 23.67117 23.76631 23.81461 23.81983 23.88143 23.91603 23.93893 23.97450 23.97959 23.98353 23.98989 23.99611 24.00023 24.00782 24.05524 24.09800 24.11533 24.15393 24.18218 35.63186 49.98411 50.02042 50.05917 189.19933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.251027 -0.294964 -0.066730 -0.332384 0.041693 0.149187 -0.496277 -0.417344 -0.550374 0.832787 0.017317 -0.412937 -0.272012 -0.294866 -0.164625 -0.101296 -0.472225 0.529186 -0.075306 0.351003 -0.617448 -0.347138 0.072430 -0.821295 -0.389894 0.166298 0.182390 0.176663 0.184843 0.176939 0.171828 0.273972 0.157693 0.148782 0.161614 0.171522 0.190387 0.154237 0.175886 0.166249 0.166082 0.160337 0.166801 0.165225 0.159032 0.161180 0.190595 0.193435 0.154022 0.208527 -0.00000 2.03951752e+00 2.21935795e+00 -2.23868146e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1839 5.6410 -5.6902 9.5432 -147.9085 -163.8974 -152.5755 -1.2069 8.3851 -4.4451 6.8853 -9.1036 2.2183 -1.2069 8.3851 -4.4451 63.7751 88.7496 -18.4621 53.1127 48.1239 -50.6592 10.6129 -10.4164 -1.5976 6.3612 -6082.2759 -4313.2462 -1297.1640 -46.5000 -25.3960 14.6490 -128.1413 33.6974 -22.6236 -1943.5483 -1224.1681 -950.2004 29.6220 20.9214 7.2759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1456.2159809 3.933E-9 6.302E-6 4.6970332,-7.2289679,2.5319348,2.1794735,-5.868423,-2.8990474 C01 [X(C20H25N1O3S1)] 2.3496335 -1.4091203 2.5671928 -0.000013707 -0.000001666 0.000008635 -0.000002062 0.000001492 -0.000004202 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3224,-3.5855,1.1069;-3.4062,2.0905,-.5287;2.9794,2.134,-.2578;-1.5985,-1.0401,-1.5976;-2.1574,-1.0923,.6061;-3.1776,-.0355,.5371;-2.6083,1.2905,-.0631;-4.3735,-.5085,-.3064;-3.6517,.2583,1.973;-1.145,1.5667,-.0651;-.5311,2.1504,-1.2031;-.3427,1.2111,1.0261;-1.3953,-1.4664,-.4569;.8501,2.313,-1.2002;1.6425,1.9341,-.1093;1.0336,1.3971,1.0285;-1.3013,2.532,-2.4425;-.2659,-2.3802,-.1676;3.9261,1.5594,.6893;.9629,-2.3652,-.7952;5.2352,2.2874,.44;4.0344,.0545,.4748;1.8548,-3.3312,-.2328;1.3662,-1.4448,-1.9113;1.3097,-4.0581,.7856;-4.7624,-1.435,.1228;-4.0775,-.6947,-1.3386;-5.1645,.2413,-.2981;-4.4033,1.0487,1.9532;-4.104,-.6408,2.4007;-2.8344,.5794,2.6229;-1.8149,-1.3194,1.5286;-.7911,.7809,1.9109;1.3496,2.7169,-2.0739;1.608,1.1017,1.8947;-1.9921,1.7401,-2.7412;-1.8988,3.4318,-2.2765;-.6164,2.7233,-3.2709;3.5813,1.7802,1.7041;6.0008,1.9211,1.129;5.58,2.1165,-.584;5.1155,3.3625,.5948;4.4036,-.1551,-.5331;3.0725,-.4454,.6022;4.7367,-.3711,1.197;2.8701,-3.4698,-.5832;1.0262,-1.8342,-2.8761;.9325,-.452,-1.793;2.4533,-1.3518,-1.95;1.7612,-4.8567,1.3574; Gaussian 16 GINC-CIBELES2-321 APULGAR Optimization isofetamid CONF12 octanol EM64L-G16RevC.01 144 C1[X(C20H25NO3S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3224,-3.5855,1.1069;-3.4062,2.0905,-.5287;2.9794,2.134,-.2578;-1.5985,-1.0401,-1.5976;-2.1574,-1.0922,.6061;-3.1776,-.0355,.5371;-2.6083,1.2905,-.0631;-4.3735,-.5085,-.3064;-3.6517,.2583,1.973;-1.145,1.5667,-.0651;-.5311,2.1504,-1.2031;-.3427,1.2111,1.0261;-1.3953,-1.4664,-.4569;.8501,2.313,-1.2002;1.6425,1.9341,-.1093;1.0336,1.3971,1.0285;-1.3013,2.532,-2.4425;-.266,-2.3802,-.1676;3.9261,1.5594,.6893;.9629,-2.3652,-.7952;5.2352,2.2873,.44;4.0344,.0546,.4748;1.8548,-3.3312,-.2328;1.3662,-1.4448,-1.9113;1.3097,-4.0581,.7856;-4.7624,-1.435,.1228;-4.0775,-.6947,-1.3386;-5.1645,.2413,-.2981;-4.4033,1.0487,1.9532;-4.104,-.6408,2.4007;-2.8344,.5794,2.6229;-1.8149,-1.3194,1.5286;-.7911,.7809,1.9109;1.3496,2.7169,-2.0739;1.608,1.1017,1.8947;-1.9921,1.7401,-2.7412;-1.8988,3.4318,-2.2765;-.6164,2.7233,-3.2709;3.5813,1.7802,1.7041;6.0008,1.9211,1.129;5.58,2.1165,-.584;5.1155,3.3625,.5948;4.4036,-.1551,-.5331;3.0725,-.4454,.6022;4.7367,-.3711,1.197;2.8701,-3.4698,-.5831;1.0262,-1.8342,-2.8761;.9325,-.452,-1.793;2.4533,-1.3518,-1.95;1.7612,-4.8567,1.3574; Optimization isofetamid CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/CONF12/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 25 18 25 7 15 19 13 6 13 32 7 8 9 10 26 27 28 29 30 31 11 12 14 17 16 33 18 15 34 16 35 36 37 38 20 21 22 39 23 24 40 41 42 43 44 45 25 46 47 48 49 50 1.7551 1.7293 1.2221 1.3599 1.4572 1.2346 1.4705 1.3605 1.0099 1.5628 1.538 1.5405 1.4892 1.0926 1.0898 1.09 1.0908 1.0935 1.0925 1.4187 1.4003 1.3908 1.5083 1.3889 1.0812 1.4813 1.4005 1.0844 1.3978 1.0805 1.0925 1.0927 1.0918 1.3799 1.5185 1.5239 1.0943 1.43 1.5018 1.0931 1.0939 1.0928 1.0936 1.0916 1.0936 1.3648 1.0829 1.0946 1.0899 1.0917 1.0809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 18 15 6 6 13 5 5 5 7 7 8 2 2 6 6 6 6 26 26 27 6 6 6 29 29 30 7 7 11 10 10 14 10 10 16 4 4 5 11 11 15 3 3 14 12 12 15 11 11 11 36 36 37 1 1 13 3 3 3 21 21 22 18 18 23 19 19 19 40 40 41 19 19 19 43 43 44 20 20 25 20 20 20 47 47 48 1 1 23 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 19 13 32 32 7 8 9 8 9 9 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 11 12 12 14 17 17 16 33 33 5 18 18 15 34 34 14 16 16 15 35 35 36 37 38 37 38 38 13 20 20 21 22 39 22 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 25 46 46 47 48 49 48 49 49 23 50 50 91.2858 120.6445 123.3419 116.091 117.5123 112.0256 110.1312 107.8687 109.4873 107.9549 109.3029 117.64 121.3073 121.0526 108.7936 111.1488 110.3959 108.8982 108.7848 108.7743 109.4695 109.5767 112.3523 108.5387 108.2554 108.5657 120.1712 120.9859 118.7967 118.434 122.8404 118.6395 122.3488 120.081 117.5691 122.3285 121.2654 116.3668 122.1349 119.9519 117.8871 115.556 125.0029 119.4406 118.8003 119.4432 121.7379 111.3605 111.2645 110.3333 107.017 108.4324 108.3 122.7535 111.4924 125.6876 105.3271 110.1285 108.5695 112.8932 109.093 110.6231 111.666 125.7215 122.5983 109.8573 110.5183 110.7275 108.4806 108.4869 108.7096 110.0617 111.9165 109.6966 108.498 108.4905 108.092 113.8404 122.9544 123.2051 110.7114 111.7621 110.2423 107.2231 107.9629 108.8092 111.7146 119.8562 128.4185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 25 25 18 18 19 19 15 15 15 13 13 13 32 32 32 6 6 32 32 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 2 2 6 6 7 7 12 12 7 7 11 11 10 10 17 17 10 10 10 14 14 14 10 10 33 33 4 4 5 5 11 11 34 34 3 3 14 14 1 1 13 13 3 3 3 22 22 22 39 39 39 3 3 3 21 21 21 39 39 39 18 18 24 24 18 18 18 23 23 23 20 20 46 46 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 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 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 23 23 23 23 18 18 25 25 15 15 19 19 19 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 13 20 23 50 14 16 21 22 39 7 8 9 7 8 9 4 18 4 18 2 10 2 10 2 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 14 17 14 17 16 33 16 33 15 34 15 34 36 37 38 36 37 38 15 35 15 35 1 20 1 20 3 16 3 16 12 35 12 35 23 24 23 24 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 46 25 46 47 48 49 47 48 49 1 50 1 50 -177.1233 0.0647 0.1161 -178.7927 -168.5102 11.7494 -164.9308 73.0602 -48.1957 -51.9924 70.1192 -170.6656 107.7059 -130.1824 -10.9672 -7.6435 170.1015 -167.0743 10.6707 159.1304 -20.9136 36.6518 -143.3922 -82.2474 97.7086 56.4128 -63.4867 175.716 -179.9859 60.1146 -60.6827 -61.9243 178.1762 57.3789 179.3746 -61.7021 59.0691 58.1315 177.0549 -62.1739 -60.885 58.0383 178.8096 -41.4511 141.052 138.5946 -38.9024 -175.8929 0.6833 1.6584 178.2346 176.8601 -3.546 -0.6706 178.9234 -0.7352 177.3661 -177.4577 0.6436 -45.3382 73.9632 -165.8024 131.2313 -109.4673 10.7671 -1.2831 -179.7412 179.1133 0.6551 -149.9127 33.3092 32.3165 -144.4617 179.02 -1.2242 0.8813 -179.3629 -178.0634 0.3577 2.2055 -179.3733 -0.221 -178.871 176.8672 -1.7828 179.0993 -61.2302 59.2889 -60.6979 58.9727 179.4918 62.7213 -177.6082 -57.0891 61.4062 -59.3246 -179.2959 -56.0044 -176.7352 63.2935 -178.5723 60.6969 -59.2745 0.318 -179.5541 179.017 -0.8551 -83.4942 35.9634 157.1098 97.995 -142.5473 -21.401 -0.2668 178.5254 179.6049 -1.6029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00189 0.00208 0.00227 0.00318 0.00327 0.00372 0.00401 0.00569 0.00669 0.01127 0.01332 0.01399 0.01604 0.01617 0.01698 0.01909 0.01998 0.02084 0.02144 0.02295 0.02435 0.02637 0.02837 0.03103 0.03352 0.03589 0.03921 0.04081 0.04326 0.04397 0.04440 0.04479 0.04502 0.04573 0.04579 0.04604 0.04692 0.05039 0.05240 0.05526 0.05579 0.05702 0.05710 0.05761 0.05879 0.06573 0.07002 0.09527 0.09651 0.10654 0.11433 0.11861 0.12040 0.12154 0.12215 0.12222 0.12247 0.12463 0.12481 0.12653 0.12699 0.13893 0.14115 0.14190 0.14395 0.14566 0.14647 0.14730 0.14813 0.15300 0.15508 0.15910 0.16103 0.16941 0.17658 0.17749 0.18216 0.18487 0.18641 0.18944 0.19232 0.19495 0.19609 0.20924 0.21521 0.21962 0.22720 0.23052 0.24231 0.24975 0.25794 0.26226 0.27266 0.27606 0.28422 0.28869 0.30158 0.30635 0.31084 0.31833 0.31957 0.32499 0.33259 0.33291 0.33331 0.33401 0.33423 0.33503 0.33542 0.33643 0.33660 0.33807 0.33957 0.34056 0.34236 0.34354 0.34432 0.34454 0.34529 0.34721 0.34759 0.35273 0.35815 0.36055 0.36126 0.36642 0.36687 0.36804 0.38562 0.39643 0.41193 0.42964 0.45369 0.46027 0.46534 0.47424 0.48677 0.49772 0.50104 0.54341 0.63279 0.74388 0.77273 Angle between quadratic step and forces= 64.10 degrees. 1 2 0.00129312 0.00000095 0.00000035 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.31658 3.26782 2.30938 2.56987 2.75366 2.33306 2.77886 2.57088 1.90837 2.95331 2.90635 2.91106 2.81416 2.06472 2.05933 2.05971 2.06141 2.06651 2.06450 2.68087 2.64614 2.62822 2.85026 2.62455 2.04317 2.79918 2.64651 2.04928 2.64139 2.04191 2.06452 2.06499 2.06316 2.60766 2.86962 2.87974 2.06787 2.70230 2.83806 2.06572 2.06715 2.06514 2.06664 2.06274 2.06663 2.57912 2.04646 2.06842 2.05956 2.06303 2.04270 1.59324 2.10564 2.15272 2.02617 2.05098 1.95522 1.92215 1.88266 1.91091 1.88417 1.90769 2.05321 2.11721 2.11277 1.89881 1.93991 1.92677 1.90063 1.89865 1.89847 1.91060 1.91247 1.96092 1.89436 1.88941 1.89483 2.09738 2.11160 2.07339 2.06706 2.14397 2.07065 2.13539 2.09581 2.05197 2.13504 2.11648 2.03098 2.13166 2.09356 2.05752 2.01683 2.18171 2.08463 2.07346 2.08468 2.12473 1.94361 1.94193 1.92568 1.86780 1.89250 1.89019 2.14245 1.94591 2.19366 1.83830 1.92210 1.89490 1.97036 1.90403 1.93074 1.94894 2.19425 2.13974 1.91737 1.92891 1.93256 1.89334 1.89345 1.89734 1.92094 1.95331 1.91457 1.89365 1.89352 1.88656 1.98689 2.14596 2.15034 1.93228 1.95062 1.92409 1.87140 1.88431 1.89908 1.94979 2.09189 2.24133 -3.09138 0.00113 0.00203 -3.12052 -2.94106 0.20507 -2.87859 1.27514 -0.84117 -0.90744 1.22381 -2.97868 1.87982 -2.27211 -0.19141 -0.13340 2.96883 -2.91600 0.18624 2.77735 -0.36501 0.63969 -2.50267 -1.43549 1.70534 0.98459 -1.10805 3.06682 -3.14135 1.04920 -1.05911 -1.08078 3.10976 1.00145 3.13068 -1.07690 1.03095 1.01459 3.09019 -1.08514 -1.06264 1.01296 3.12082 -0.72346 2.46182 2.41893 -0.67897 -3.06991 0.01193 0.02895 3.11078 3.08679 -0.06189 -0.01170 3.12280 -0.01283 3.09562 -3.09722 0.01123 -0.79130 1.29090 -2.89380 2.29042 -1.91056 0.18792 -0.02239 -3.13708 3.12612 0.01143 -2.61647 0.58135 0.56403 -2.52133 3.12449 -0.02137 0.01538 -3.13047 -3.10779 0.00624 0.03849 -3.13065 -0.00386 -3.12189 3.08692 -0.03112 3.12587 -1.06867 1.03479 -1.05938 1.02927 3.13272 1.09469 -3.09985 -0.99639 1.07174 -1.03541 -3.12930 -0.97746 -3.08461 1.10468 -3.11667 1.05936 -1.03453 0.00555 -3.13381 3.12444 -0.01492 -1.45725 0.62768 2.74208 1.71034 -2.48792 -0.37352 -0.00466 3.11586 3.13470 -0.02798 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00007 -0.00007 0.00013 -0.00000 0.00000 0.00000 0.00007 -0.00008 0.00000 0.00001 0.00002 -0.00003 -0.00006 0.00004 0.00001 -0.00002 -0.00001 0.00005 0.00005 -0.00001 -0.00004 -0.00005 0.00005 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00007 -0.00008 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00004 0.00003 -0.00002 0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00003 -0.00002 0.00160 0.00180 -0.00122 -0.00122 -0.00125 0.00008 0.00011 0.00015 0.00122 0.00125 0.00129 0.00017 -0.00007 -0.00096 -0.00120 -0.00037 -0.00044 -0.00036 -0.00043 -0.00037 -0.00044 0.00038 0.00038 0.00039 0.00031 0.00031 0.00032 0.00029 0.00030 0.00031 0.00029 0.00024 0.00032 0.00040 0.00034 0.00042 0.00034 0.00028 0.00036 0.00021 0.00053 0.00028 0.00060 0.00044 0.00035 0.00014 0.00004 -0.00044 -0.00042 -0.00013 -0.00012 -0.00003 -0.00002 0.00006 0.00007 -0.00094 -0.00098 -0.00088 -0.00103 -0.00107 -0.00098 0.00000 0.00001 -0.00001 0.00000 -0.00056 -0.00058 -0.00032 -0.00035 0.00009 -0.00010 0.00008 -0.00011 -0.00010 -0.00011 0.00011 0.00010 0.00000 -0.00007 0.00002 -0.00005 -0.00027 -0.00026 -0.00026 -0.00024 -0.00023 -0.00023 -0.00023 -0.00022 -0.00022 -0.00034 -0.00038 -0.00036 -0.00031 -0.00035 -0.00034 -0.00032 -0.00036 -0.00034 -0.00002 0.00003 0.00005 0.00010 -0.00029 -0.00026 -0.00023 -0.00037 -0.00034 -0.00031 0.00003 0.00002 -0.00002 -0.00003 0.00005 0.00006 0.00000 0.00003 0.00008 0.00004 0.00001 -0.00010 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00004 -0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00009 0.00000 0.00010 0.00024 -0.00010 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0.00024 0.00032 0.00040 0.00034 0.00042 0.00034 0.00028 0.00036 0.00021 0.00053 0.00028 0.00060 0.00044 0.00035 0.00014 0.00004 -0.00044 -0.00042 -0.00013 -0.00012 -0.00003 -0.00002 0.00006 0.00007 -0.00094 -0.00098 -0.00088 -0.00103 -0.00107 -0.00098 0.00000 0.00001 -0.00001 0.00000 -0.00056 -0.00058 -0.00032 -0.00035 0.00009 -0.00010 0.00008 -0.00011 -0.00010 -0.00011 0.00011 0.00010 0.00000 -0.00007 0.00002 -0.00005 -0.00027 -0.00026 -0.00026 -0.00024 -0.00023 -0.00023 -0.00023 -0.00022 -0.00022 -0.00034 -0.00038 -0.00036 -0.00031 -0.00035 -0.00034 -0.00032 -0.00036 -0.00034 -0.00002 0.00003 0.00005 0.00010 -0.00029 -0.00026 -0.00023 -0.00037 -0.00034 -0.00031 0.00003 0.00002 -0.00002 -0.00003 3.31663 3.26788 2.30938 2.56990 2.75373 2.33310 2.77887 2.57078 1.90835 2.95335 2.90634 2.91105 2.81417 2.06473 2.05933 2.05971 2.06141 2.06651 2.06448 2.68089 2.64615 2.62823 2.85025 2.62454 2.04317 2.79922 2.64650 2.04928 2.64138 2.04191 2.06454 2.06497 2.06316 2.60766 2.86962 2.87973 2.06788 2.70233 2.83807 2.06572 2.06715 2.06514 2.06663 2.06273 2.06663 2.57909 2.04646 2.06843 2.05954 2.06303 2.04270 1.59323 2.10556 2.15273 2.02626 2.05122 1.95512 1.92216 1.88273 1.91099 1.88412 1.90769 2.05319 2.11727 2.11273 1.89880 1.93989 1.92679 1.90064 1.89866 1.89847 1.91055 1.91249 1.96099 1.89433 1.88938 1.89485 2.09735 2.11165 2.07337 2.06707 2.14396 2.07065 2.13540 2.09582 2.05195 2.13497 2.11641 2.03111 2.13165 2.09356 2.05752 2.01690 2.18164 2.08464 2.07346 2.08470 2.12470 1.94354 1.94197 1.92569 1.86778 1.89249 1.89024 2.14250 1.94590 2.19362 1.83826 1.92216 1.89488 1.97036 1.90404 1.93074 1.94894 2.19432 2.13967 1.91737 1.92891 1.93256 1.89335 1.89345 1.89734 1.92093 1.95335 1.91453 1.89366 1.89353 1.88655 1.98691 2.14593 2.15035 1.93224 1.95064 1.92408 1.87143 1.88428 1.89910 1.94978 2.09186 2.24136 -3.09139 0.00115 0.00200 -3.12054 -2.93946 0.20686 -2.87981 1.27392 -0.84242 -0.90736 1.22392 -2.97853 1.88104 -2.27086 -0.19012 -0.13324 2.96876 -2.91696 0.18504 2.77698 -0.36545 0.63933 -2.50310 -1.43586 1.70489 0.98497 -1.10767 3.06721 -3.14104 1.04951 -1.05880 -1.08049 3.11006 1.00176 3.13097 -1.07667 1.03127 1.01498 3.09053 -1.08472 -1.06231 1.01324 3.12118 -0.72324 2.46235 2.41922 -0.67838 -3.06947 0.01227 0.02908 3.11082 3.08636 -0.06231 -0.01183 3.12269 -0.01286 3.09560 -3.09716 0.01131 -0.79224 1.28992 -2.89468 2.28939 -1.91164 0.18694 -0.02239 -3.13706 3.12611 0.01144 -2.61703 0.58077 0.56370 -2.52168 3.12458 -0.02147 0.01546 -3.13058 -3.10789 0.00613 0.03861 -3.13055 -0.00386 -3.12196 3.08694 -0.03116 3.12560 -1.06893 1.03453 -1.05962 1.02904 3.13250 1.09447 -3.10007 -0.99661 1.07140 -1.03579 -3.12967 -0.97777 -3.08497 1.10434 -3.11700 1.05900 -1.03488 0.00553 -3.13378 3.12449 -0.01482 -1.45754 0.62742 2.74186 1.70996 -2.48826 -0.37382 -0.00462 3.11588 3.13468 -0.02801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.005959 0.001293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.613594e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 733 A 708 A 708 1114 733 96 96 2498.1355402018 50 50 50 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 -0.0653870564 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.663553 0.000000 6.743731 6.391512 0.000000 3.927121 3.769813 5.729539 0.000000 3.136021 3.602399 6.127151 2.274091 0.000000 4.591308 2.389127 6.576294 2.838995 1.470509 0.000000 5.510905 1.222072 5.654412 2.967545 2.515656 1.562825 0.000000 5.279876 2.782108 7.813497 3.106518 2.466681 1.537974 2.532084 0.000000 5.158489 3.110575 7.243427 4.318710 2.434249 1.540465 2.509930 2.510921 0.000000 5.347493 2.366959 4.167689 3.057745 2.923244 2.657277 1.489191 3.845524 3.485623 0.000000 6.187143 2.953730 3.635614 3.387383 4.053714 3.848387 2.520682 4.757907 4.837957 1.418653 0.000000 4.797409 3.546204 3.679271 3.678222 2.962260 3.135244 2.515070 4.580385 3.571266 1.400275 2.426346 0.000000 2.843832 4.086681 5.669325 1.234601 1.360451 2.492462 3.037631 3.132075 3.737773 3.068562 3.792771 3.236801 0.000000 6.441275 4.314717 2.335359 4.170976 4.889100 4.975534 3.781452 6.003825 5.878569 2.413670 1.390792 2.755621 4.458523 0.000000 5.983830 5.068504 1.359919 4.643803 4.910153 5.246948 4.299520 6.495944 5.930715 2.811928 2.442891 2.398569 4.573030 1.400473 0.000000 5.164438 4.755788 2.446191 4.445720 4.069107 4.475277 3.803493 5.886428 4.913396 2.443537 2.827679 1.388854 4.038053 2.416487 1.397766 0.000000 7.140075 2.878906 4.822441 3.682653 4.812654 4.357750 2.985152 4.821371 5.494598 2.570658 1.508291 3.833394 4.465268 2.494014 3.803579 4.334463 0.000000 1.755058 5.475333 5.560524 2.369948 2.415558 3.804222 4.355658 4.516006 4.796608 4.044920 4.655036 3.785352 1.481263 4.933392 4.717948 4.169852 5.511547 0.000000 6.685345 7.451691 1.457172 6.519817 6.636747 7.282100 6.583055 8.611053 7.795127 5.126846 4.878201 4.296217 6.227863 3.687717 2.448029 2.916802 6.170860 5.816178 0.000000 2.599809 6.246081 4.959706 2.993382 3.649656 4.934183 5.162708 5.671229 5.986687 4.520613 4.773812 4.220463 2.546198 4.697065 4.406402 4.181607 5.641165 1.379914 5.136803 0.000000 8.113102 8.697778 2.366244 7.869154 8.130183 8.728157 7.922631 10.035008 9.243663 6.440603 5.997435 5.710996 7.671975 4.681862 3.651606 4.335027 7.148083 7.240071 1.518540 6.436243 0.000000 5.712357 7.779094 2.444160 6.101008 6.298429 7.212814 6.778070 8.462826 7.833427 5.422510 5.296374 4.560794 5.715136 4.247986 3.097562 3.333706 6.566415 4.983345 1.523894 4.111243 2.535478 0.000000 2.568939 7.560450 5.579795 4.363121 4.670541 6.064591 6.427116 6.838424 6.933374 5.745929 6.056548 5.200645 3.753723 5.813932 5.270988 4.962023 7.015727 2.325100 5.390549 1.429994 6.591505 4.088332 0.000000 4.067381 6.098064 4.259672 3.008587 4.344798 5.350429 5.166699 6.032944 6.570264 4.334026 4.126399 4.313158 3.121144 3.859182 3.839336 4.102379 4.817979 2.565077 4.726641 1.501839 5.867459 3.880804 2.571857 0.000000 1.729256 7.859619 6.497679 4.821430 4.566144 6.031575 6.684256 6.789059 6.682653 6.195805 6.774202 5.527562 3.946903 6.689243 6.067826 5.467616 7.788973 2.491338 6.197669 2.342071 7.469555 4.943132 1.364814 3.755803 0.000000 5.030648 3.833133 8.533387 3.622999 2.671562 2.154498 3.478907 1.092605 2.743029 4.704378 5.702340 5.229874 3.416800 6.877359 7.240675 6.514201 5.856313 4.603890 9.207432 5.872541 10.672821 8.928942 6.892686 6.457360 6.647650 0.000000 5.332783 2.977227 7.679179 2.516348 2.761629 2.182269 2.779595 1.089750 3.472156 3.916019 4.548585 4.813774 2.926973 5.774666 6.414032 6.008481 4.397393 4.328999 8.558622 5.337728 9.938946 8.345784 6.585281 5.524928 6.696828 1.775563 0.000000 6.329684 2.562094 8.361051 4.005890 3.411534 2.172962 2.773075 1.089951 2.728845 4.238795 5.092314 5.093467 4.141065 6.425040 7.016846 6.442980 4.976899 5.557427 9.238523 6.677233 10.624734 9.233154 7.876351 6.935084 7.846985 1.774470 1.772032 0.000000 6.232689 2.870384 7.782703 4.983824 3.382674 2.164063 2.710282 2.744416 1.090849 3.867584 5.115589 4.168172 4.602473 6.256210 6.448965 5.525941 5.580687 5.776913 8.440146 6.928498 9.834856 8.623679 7.945139 7.378283 7.751242 3.106176 3.739144 2.509928 0.000000 4.964482 4.065502 8.058671 4.735379 2.685845 2.167436 3.469457 2.723728 1.093550 4.439474 5.791678 4.412043 4.023045 6.799593 6.778827 5.694814 6.432575 4.934788 8.500098 6.233815 9.981952 8.392000 7.048429 7.011636 6.602661 2.500660 3.739751 3.030900 1.773233 0.000000 5.094638 3.541586 6.672023 4.686504 2.705612 2.201502 2.787695 3.483295 1.092488 3.324779 4.734054 3.026067 3.967615 5.585416 5.416907 4.262891 5.641013 4.810727 7.099521 5.896903 8.532346 7.215950 6.740626 6.503976 6.485084 3.745093 4.343013 3.751784 1.769213 1.774864 0.000000 2.746062 4.288600 6.172821 3.146111 1.009865 2.118593 3.158229 3.251275 2.461821 3.364265 4.598903 2.970469 2.034686 5.267177 5.022163 3.967861 5.555758 2.530127 6.476990 3.769592 7.993682 6.100245 4.540533 4.687031 4.220923 3.267581 3.705379 4.122124 3.533815 2.541819 2.417115 0.000000 4.464504 3.808654 4.555336 4.034618 2.660470 2.872214 2.731101 4.406026 2.908683 2.155792 3.411793 1.081198 3.320007 3.836646 3.366546 2.118458 4.720074 3.819508 4.934559 4.505269 6.383514 5.086743 5.339018 4.921101 5.394060 4.886643 4.851520 4.929284 3.622366 3.638206 2.173177 2.367682 0.000000 7.254903 5.039617 2.508805 4.799286 5.830156 5.906626 4.662956 6.803015 6.887336 3.403108 2.148565 3.839463 5.258256 1.084435 2.134953 3.386211 2.682816 5.676696 3.951328 5.254763 4.647812 4.559795 6.342241 4.164930 7.353878 7.708440 6.452361 7.191329 7.217728 7.812667 6.643380 6.267695 4.920309 0.000000 5.130053 5.656226 2.753157 5.202470 4.544476 5.102806 4.652537 6.573907 5.327521 3.411151 3.907944 2.138183 4.598437 3.408792 2.170314 1.080530 5.414914 4.459698 2.652540 4.435269 4.083946 3.000009 4.923194 4.585768 5.286144 7.082160 6.782789 7.170457 6.011792 5.993275 4.531892 4.208658 2.420485 4.292479 0.000000 6.779303 2.649121 5.571268 3.031900 4.387950 3.912196 2.784667 4.081111 5.212876 2.812397 2.160755 4.146507 3.981987 3.283543 4.491682 4.845997 1.092494 5.155652 6.842974 5.419677 7.915468 7.035822 6.841717 4.702249 7.547244 5.094906 3.499194 4.275397 5.322519 6.047169 5.552533 5.255795 4.899545 3.544964 5.904304 0.000000 7.948269 2.669485 5.436531 4.533064 5.370546 4.644700 3.160336 5.052845 5.585869 2.989488 2.159755 4.273147 5.249443 3.156992 4.413641 4.864322 1.092747 6.394761 6.799287 6.632361 7.718997 7.360520 8.000201 5.880015 8.704582 6.135311 4.759620 4.975728 5.462743 6.582170 5.745901 6.087635 5.078269 3.332271 5.926689 1.756814 0.000000 7.684576 3.962724 4.728197 4.234061 5.653648 5.354530 4.038652 5.774793 6.541240 3.448814 2.147400 4.563554 5.106727 2.570416 3.964971 4.792291 1.091777 5.983245 6.137725 5.875023 6.942797 6.540789 7.210628 4.811677 8.133444 6.782131 5.234059 5.973491 6.665999 7.459714 6.652258 6.388644 5.536687 2.301762 5.853301 1.771945 1.770673 0.000000 6.662330 7.342101 2.082393 6.759115 6.510688 7.095171 6.455539 8.518154 7.396311 5.051043 5.049795 4.022619 6.322752 4.022131 2.659127 2.663435 6.449722 5.967737 1.094272 5.503383 2.142541 2.166649 5.732254 5.327141 6.331678 9.080500 8.604640 9.103049 8.021866 8.087664 6.591462 6.225615 4.489877 4.486709 2.095371 7.129197 6.971615 6.577248 0.000000 8.384844 9.553419 3.331248 8.599540 8.712586 9.403260 8.714086 10.751222 9.830985 7.253491 6.939516 6.383947 8.288089 5.666368 4.530805 4.995739 8.151653 7.710681 2.151420 6.888804 1.093133 2.789038 6.828628 6.484761 7.607568 11.319095 10.700598 11.380740 10.473028 10.501751 9.060469 8.470322 6.931128 5.703084 4.533659 8.882472 8.733977 7.986850 2.490863 0.000000 8.379163 8.986396 2.620999 7.907101 8.460454 9.087535 8.246336 10.297547 9.757866 6.767319 6.142478 6.204103 7.842719 4.773864 3.970183 4.877211 7.139963 7.387109 2.160329 6.438047 1.093890 2.785969 6.608929 5.674581 7.631343 10.958001 10.086588 10.910622 10.355806 10.501932 9.135025 8.423410 6.971287 4.525079 4.790658 7.882420 7.779859 6.781070 3.056629 1.774714 0.000000 8.837863 8.689030 2.607458 8.322693 8.528746 8.962422 8.023919 10.287741 9.402115 6.546274 6.048612 5.882739 8.174050 4.745163 3.820706 4.551115 7.147750 7.906980 2.162150 7.209940 1.092824 3.482209 7.491498 6.591516 8.341836 10.991428 10.232769 10.780390 9.889659 10.212074 8.663686 8.415671 6.579080 4.660525 4.370734 8.017462 7.579503 6.943115 2.467342 1.773920 1.777014 0.000000 6.065603 8.126207 2.710020 6.159622 6.724705 7.657249 7.174749 8.787070 8.446243 5.828354 5.487749 5.179294 5.945747 4.377603 3.488228 4.025458 6.588783 5.185469 2.159077 4.097751 2.757575 1.093617 4.083347 3.576076 5.152106 9.278089 8.536289 9.579121 9.229882 9.012276 7.930166 6.654003 5.816638 4.466453 3.910097 7.026582 7.458186 6.401629 3.070243 3.102305 2.558705 3.762002 0.000000 4.651865 7.048637 2.720677 5.197205 5.269697 6.263849 5.977246 7.501459 6.898497 4.720251 4.794108 3.819373 4.703744 3.974466 2.865881 2.780924 6.104548 3.934618 2.180711 3.176296 3.488833 1.091556 3.241537 3.198131 4.023995 7.911664 7.412893 8.314420 7.742364 7.400959 6.326488 5.050633 4.259510 4.486674 2.491756 6.450256 6.930585 6.216891 2.535051 3.801699 3.776030 4.321388 1.773408 0.000000 5.994580 8.680115 3.388238 6.956438 6.956842 7.948871 7.635314 9.234428 8.447752 6.319961 6.314127 5.322919 6.444888 5.296790 4.073619 4.107044 7.624388 5.561054 2.154444 4.710321 2.808708 1.093613 4.371703 4.708977 5.050514 9.618679 9.177359 10.032138 9.280459 8.926349 7.762631 6.628247 5.691492 5.630856 3.527724 8.077378 8.399772 7.628412 2.494061 2.618515 3.173503 3.800771 1.774994 1.768870 0.000000 3.614036 8.385204 5.614349 5.186558 5.687016 7.044409 7.276220 7.830361 7.935145 6.461812 6.598412 5.901114 4.714078 6.156420 5.561780 5.445784 7.541812 3.345812 5.294046 2.214141 6.307591 3.859525 1.082938 2.850623 2.157383 7.930526 7.519347 8.854789 8.930361 8.095922 7.695172 5.570705 6.139431 6.542878 5.350840 7.445901 8.558074 7.598251 5.770619 6.464882 6.208925 7.287660 3.652562 3.254679 4.031772 0.000000 4.555285 6.368693 5.139776 3.025580 4.776149 5.705908 5.557572 6.125156 7.055203 4.917507 4.593611 5.135734 3.442591 4.476478 4.715372 5.068249 4.966769 3.050288 5.712915 2.148563 6.760132 4.883120 3.148780 1.094563 4.293589 6.531533 5.450745 7.019871 7.817469 7.455752 7.139266 5.266742 5.749533 4.632535 5.631964 4.680190 6.053524 4.860478 6.369489 7.408735 6.449702 7.468258 4.440216 4.267882 5.700733 3.366416 0.000000 4.450107 5.185306 3.637899 2.605756 3.963968 4.742976 4.308871 5.510599 5.975181 3.372941 3.043470 3.512832 2.869296 2.829031 3.005374 3.374945 3.783635 2.792235 4.378222 2.158017 5.568106 3.875708 3.402154 1.089870 4.449278 6.088394 5.036430 6.315747 6.690049 6.556624 5.895231 4.397038 4.267324 3.208535 4.058304 3.775974 4.830465 3.829554 4.922241 6.313253 5.445925 6.144055 3.704563 3.211978 4.839267 3.784846 1.758500 0.000000 4.694511 6.942815 3.910370 4.078954 5.278139 6.294805 6.013429 7.072247 7.433237 5.001730 4.661487 4.821130 4.129603 4.069713 3.852529 4.294500 5.424282 3.410121 4.196359 2.140539 5.166657 3.218231 2.687943 1.091710 4.014437 7.507928 6.592151 7.955904 8.246751 7.901351 7.252574 5.506260 5.475436 4.217495 4.638496 5.472411 6.475240 5.270049 4.943040 5.725075 4.865308 5.982265 2.691314 2.778241 4.009859 2.555005 1.768317 1.773947 0.000000 2.453545 8.861353 7.277625 5.880995 5.485528 6.950483 7.674542 7.701259 7.472784 7.192319 7.804524 6.430814 4.974855 7.666546 6.948416 6.304587 8.855000 3.545112 6.804375 3.387991 7.996770 5.483337 2.205599 4.741449 1.080949 7.469271 7.660370 8.757600 8.557457 7.298152 7.229984 5.032957 6.213143 8.324824 5.984596 8.625800 9.762141 9.194030 6.890734 7.997817 8.184024 8.910030 5.714968 4.663600 5.385195 2.630355 5.253437 5.478452 4.868505 0.000000 C20H25NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9511,3.5336,-.5849;-2.9229,-2.8025,.0224;3.359,-1.6279,-.0754;-1.7245,.3875,1.6346;-2.29,.698,-.5461;-3.0961,-.5248,-.6776;-2.2888,-1.8041,-.285;-4.3564,-.4247,.1981;-3.5118,-.6603,-2.1547;-.7996,-1.8035,-.2874;-.0846,-2.4437,.7573;-.0806,-1.1321,-1.2839;-1.6074,1.0256,.5842;1.3028,-2.3473,.7662;2.0078,-1.6551,-.2263;1.3064,-1.0593,-1.2784;-.7669,-3.1589,1.8967;-.6682,2.1661,.4783;4.1797,-.7414,-.8902;.544,2.2739,1.1288;5.602,-1.2476,-.7262;4.0074,.7016,-.4315;1.2394,3.4663,.7554;1.1145,1.2723,2.0916;.5658,4.2384,-.1462;-4.9119,.4724,-.0857;-4.0971,-.3598,1.2545;-4.9945,-1.2952,.0464;-4.1034,-1.5676,-2.2842;-4.1243,.1984,-2.4432;-2.651,-.7145,-2.8253;-1.9984,1.1328,-1.4096;-.6036,-.6518,-2.0992;1.8712,-2.7908,1.5763;1.8134,-.525,-2.069;-1.5918,-2.5674,2.3007;-1.1874,-4.1132,1.5705;-.0559,-3.3548,2.7017;3.8788,-.8517,-1.9365;6.2841,-.6387,-1.3253;5.9121,-1.1872,.321;5.6834,-2.286,-1.0567;4.3343,.8068,.6068;2.9691,1.0306,-.5027;4.6164,1.3619,-1.0554;2.2123,3.7294,1.1516;.7111,1.4285,3.097;.8723,.25,1.8019;2.2,1.3753,2.1446;.8595,5.1892,-.5681; 0.2492646 0.1883695 0.1289470 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.30D-07 NBFU= 704 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= 730 730 730 730 730 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.21598094434 -1456.21598094417 0.000000000173 -1456.21598094 2 1.451001422160e+03 -8.407191582594e+03 3.001903453742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245632401 LenY= 4245094379 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15461 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= 800000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 5.84D-14 1.00D-09 XBig12= 3.75D+02 7.83D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 5.84D-14 1.00D-09 XBig12= 8.25D+01 1.16D+00. 150 vectors produced by pass 2 Test12= 5.84D-14 1.00D-09 XBig12= 6.67D-01 7.32D-02. 150 vectors produced by pass 3 Test12= 5.84D-14 1.00D-09 XBig12= 2.22D-03 3.34D-03. 150 vectors produced by pass 4 Test12= 5.84D-14 1.00D-09 XBig12= 5.85D-06 1.19D-04. 124 vectors produced by pass 5 Test12= 5.84D-14 1.00D-09 XBig12= 9.85D-09 5.20D-06. 38 vectors produced by pass 6 Test12= 5.84D-14 1.00D-09 XBig12= 1.38D-11 2.73D-07. 3 vectors produced by pass 7 Test12= 5.84D-14 1.00D-09 XBig12= 1.94D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 915 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.446 39.314 352.825 20.585 -47.194 328.513 486.741 42.599 386.447 29.619 -66.098 389.847 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT200895.400S 2022-01-11T23:01:03.000 -88.88622 -19.15504 -19.11993 -19.10125 -14.34481 -10.29050 -10.26954 -10.24257 -10.23426 -10.23082 -10.20868 -10.20827 -10.19714 -10.19463 -10.18503 -10.18175 -10.18059 -10.17405 -10.16901 -10.16892 -10.16061 -10.15768 -10.15758 -10.15622 -10.15526 -7.97232 -5.93521 -5.93147 -5.92833 -1.06809 -1.05638 -1.05004 -0.93974 -0.89226 -0.86688 -0.80248 -0.79743 -0.77669 -0.77367 -0.75029 -0.74271 -0.69589 -0.69490 -0.69228 -0.68285 -0.65209 -0.63421 -0.61930 -0.61082 -0.58206 -0.56802 -0.55772 -0.54316 -0.53016 -0.51593 -0.50205 -0.49259 -0.47028 -0.46570 -0.46158 -0.45827 -0.44664 -0.44161 -0.43769 -0.42988 -0.42374 -0.42045 -0.41695 -0.41290 -0.40873 -0.40543 -0.39509 -0.39249 -0.38955 -0.38809 -0.38511 -0.38164 -0.37778 -0.37587 -0.36967 -0.36932 -0.36628 -0.36497 -0.35518 -0.35143 -0.34819 -0.34654 -0.32581 -0.31613 -0.29237 -0.27767 -0.25989 -0.25857 -0.24880 -0.24280 -0.22976 -0.05689 -0.04960 -0.01545 -0.00128 0.00298 0.01152 0.01313 0.01595 0.01857 0.01897 0.02775 0.03088 0.03171 0.03812 0.03978 0.04645 0.04871 0.04939 0.05250 0.05440 0.05725 0.06106 0.06598 0.06789 0.07166 0.07186 0.07501 0.07971 0.08440 0.08585 0.08977 0.09269 0.09493 0.09868 0.10231 0.10665 0.10968 0.11220 0.11447 0.11665 0.12131 0.12252 0.12423 0.12725 0.13057 0.13389 0.13519 0.14037 0.14164 0.14550 0.14782 0.15018 0.15295 0.15359 0.15783 0.15958 0.16398 0.16714 0.16808 0.16990 0.17360 0.17740 0.17811 0.18151 0.18263 0.18581 0.18842 0.19043 0.19271 0.19817 0.19923 0.20057 0.20322 0.20625 0.20988 0.21301 0.21445 0.21674 0.21809 0.21940 0.22276 0.22606 0.22772 0.22983 0.23261 0.23413 0.23703 0.23893 0.24115 0.24356 0.24650 0.24919 0.25248 0.25535 0.25916 0.26216 0.26261 0.26508 0.26871 0.27200 0.27385 0.27887 0.27943 0.28190 0.28541 0.28743 0.28817 0.29020 0.29474 0.30006 0.30222 0.30539 0.30927 0.31030 0.31264 0.31648 0.31954 0.32404 0.32542 0.32825 0.33030 0.33436 0.33619 0.33984 0.34214 0.34711 0.35109 0.35188 0.35897 0.36575 0.36638 0.36990 0.37246 0.37861 0.38035 0.38540 0.38675 0.38971 0.39469 0.39740 0.39958 0.40538 0.41802 0.42101 0.42520 0.42684 0.43864 0.44428 0.44927 0.45350 0.45859 0.46565 0.47238 0.47619 0.47910 0.48565 0.49600 0.50695 0.50855 0.51630 0.51723 0.52561 0.53233 0.53531 0.54085 0.54312 0.54812 0.55887 0.56192 0.56366 0.56886 0.57837 0.58225 0.58622 0.58943 0.59762 0.60149 0.60325 0.61031 0.61596 0.62057 0.62329 0.62742 0.63636 0.63965 0.64913 0.65106 0.65645 0.65753 0.66203 0.66547 0.67029 0.67463 0.67717 0.68427 0.68601 0.68931 0.69211 0.69372 0.69992 0.70554 0.71330 0.71489 0.71924 0.72102 0.72496 0.73125 0.73544 0.73904 0.74249 0.74705 0.75187 0.75465 0.75606 0.75940 0.76388 0.76715 0.77542 0.78124 0.78426 0.78888 0.79258 0.79952 0.80141 0.80603 0.81260 0.81735 0.81841 0.82054 0.83477 0.83589 0.84473 0.84779 0.84926 0.85755 0.87915 0.88235 0.89509 0.89699 0.90060 0.91120 0.91438 0.93241 0.93913 0.94474 0.94617 0.95329 0.96332 0.97313 0.97996 0.98655 0.99072 0.99836 1.00515 1.01122 1.01535 1.01719 1.03616 1.03695 1.04317 1.05747 1.05798 1.06629 1.07457 1.08551 1.09077 1.09423 1.10710 1.11207 1.11856 1.13342 1.14257 1.14819 1.16270 1.16538 1.17853 1.18835 1.19429 1.20021 1.21942 1.22492 1.23598 1.25207 1.25457 1.26322 1.26839 1.28514 1.28660 1.30093 1.31422 1.32080 1.32880 1.33227 1.33937 1.35700 1.36675 1.37695 1.38484 1.40639 1.40956 1.41716 1.42855 1.43904 1.44583 1.45237 1.46069 1.46540 1.47045 1.47930 1.49346 1.50107 1.50802 1.51104 1.51396 1.52949 1.53478 1.53777 1.54542 1.54800 1.55830 1.56185 1.56544 1.57050 1.57446 1.57741 1.58092 1.58551 1.59176 1.60298 1.60522 1.61035 1.61864 1.62129 1.62419 1.63298 1.64107 1.64613 1.65810 1.66613 1.66861 1.67096 1.68268 1.68493 1.69058 1.69888 1.70381 1.71075 1.71993 1.72134 1.72938 1.73258 1.74339 1.74524 1.75121 1.75623 1.77041 1.77385 1.78411 1.79016 1.79474 1.79663 1.80466 1.81743 1.82029 1.82290 1.82796 1.83731 1.84607 1.85337 1.86410 1.86806 1.88455 1.89653 1.89809 1.90597 1.91323 1.91791 1.93326 1.94275 1.95150 1.96257 1.97081 1.97430 1.98536 1.98918 1.99965 2.00653 2.01240 2.01279 2.01661 2.03683 2.04172 2.04770 2.05623 2.06418 2.06707 2.07424 2.08131 2.08662 2.09082 2.11046 2.11984 2.12829 2.13699 2.14614 2.15518 2.16715 2.16987 2.18098 2.19305 2.20385 2.20436 2.23015 2.23787 2.24271 2.25294 2.28019 2.29087 2.30365 2.31620 2.32447 2.34196 2.36081 2.37341 2.38213 2.39040 2.39542 2.39874 2.41583 2.43682 2.45071 2.46958 2.47214 2.48884 2.49766 2.49913 2.50903 2.51675 2.51979 2.53049 2.53670 2.54711 2.55317 2.55776 2.55915 2.57504 2.57998 2.58496 2.58878 2.59300 2.59852 2.61101 2.61909 2.62994 2.63554 2.63972 2.65556 2.66041 2.66612 2.68069 2.68506 2.68749 2.70301 2.70578 2.71585 2.71988 2.72093 2.73920 2.74316 2.75096 2.76104 2.76647 2.78373 2.78785 2.80706 2.81011 2.82022 2.82376 2.83065 2.85099 2.85513 2.86050 2.87078 2.87801 2.88492 2.88940 2.89809 2.90529 2.92812 2.93798 2.94770 2.95341 2.96077 2.97671 2.99078 2.99568 3.00289 3.02005 3.02717 3.03463 3.05528 3.06812 3.07251 3.07975 3.09379 3.10922 3.12127 3.14716 3.15233 3.15439 3.17345 3.18373 3.20912 3.22033 3.23275 3.24430 3.25198 3.26937 3.29533 3.32660 3.34275 3.35602 3.37528 3.38258 3.39653 3.42099 3.43320 3.44212 3.48318 3.50993 3.52430 3.57390 3.59575 3.61219 3.63005 3.68868 3.71759 3.78668 3.79456 3.80177 3.80820 3.81110 3.82134 3.82547 3.84048 3.84920 3.85152 3.85876 3.86632 3.88670 3.90645 3.94299 4.01662 4.01963 4.04631 4.08878 4.10603 4.17387 4.18543 4.20055 4.21571 4.29766 4.33900 4.35057 4.36817 4.39379 4.40920 4.85536 4.86805 5.00223 5.10984 5.15382 5.19658 5.27779 5.32923 5.40388 5.75089 5.83386 5.84361 8.02248 17.30990 17.48762 17.53570 23.62212 23.67117 23.76631 23.81461 23.81983 23.88143 23.91603 23.93893 23.97450 23.97959 23.98353 23.98989 23.99611 24.00023 24.00782 24.05524 24.09800 24.11533 24.15393 24.18218 35.63186 49.98411 50.02042 50.05917 189.19933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.251027 -0.294964 -0.066730 -0.332384 0.041693 0.149187 -0.496277 -0.417344 -0.550374 0.832787 0.017317 -0.412937 -0.272012 -0.294866 -0.164625 -0.101296 -0.472225 0.529186 -0.075306 0.351003 -0.617448 -0.347138 0.072430 -0.821295 -0.389893 0.166298 0.182390 0.176663 0.184843 0.176939 0.171828 0.273972 0.157693 0.148782 0.161614 0.171522 0.190387 0.154237 0.175886 0.166249 0.166082 0.160337 0.166801 0.165225 0.159032 0.161180 0.190595 0.193435 0.154022 0.208527 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O N C C C C C C C C C C C C C C C C C C C C -0.251027 -0.294964 -0.066730 -0.332384 0.315665 0.149187 -0.496277 0.108007 -0.016765 0.832787 0.017317 -0.255244 -0.272012 -0.146085 -0.164625 0.060318 0.043921 0.529186 0.100580 0.351003 -0.124780 0.143920 0.233610 -0.283242 -0.181367 -0.00000 2.03951773e+00 2.21935796e+00 -2.23868142e+00 4.47446219e+02 3.93144196e+01 3.52824694e+02 2.05849353e+01 -4.71940007e+01 3.28513391e+02 -0.0010 0.0018 0.0021 5.8138 8.6078 12.4244 13.6314 36.0489 46.4675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5675 35.9501 46.1869 48.5573 60.9164 68.6040 88.0077 101.3635 109.1680 125.9080 142.1456 166.0441 167.2659 178.5784 189.1448 208.6133 215.3426 216.5746 223.8750 232.4567 247.0232 262.2783 268.1988 274.7833 279.0906 313.3369 336.6828 365.1554 372.7257 388.0789 403.6020 415.7164 429.0309 441.4315 469.6541 473.8035 488.5192 503.3018 520.9250 544.6249 556.6795 569.9773 612.5666 616.7479 635.4905 672.0041 692.8642 722.7521 731.8513 753.5092 772.3889 781.7577 812.4484 824.5990 840.0291 844.5420 880.6198 883.4111 905.4940 911.7487 944.7226 947.2714 957.7289 960.2521 966.7704 989.6670 996.0001 998.9697 1037.6302 1042.9980 1045.8080 1055.6892 1057.2532 1094.6015 1124.4264 1138.6402 1139.8113 1158.6973 1174.0003 1196.0842 1206.2568 1218.2201 1228.4697 1246.7626 1261.9394 1267.5088 1294.6831 1322.4251 1330.4638 1360.8237 1388.0957 1391.8464 1399.2350 1407.3819 1410.1425 1413.9785 1416.0926 1418.6094 1441.5816 1447.8282 1471.8470 1472.7089 1473.3763 1474.4921 1475.4573 1479.0965 1483.2782 1483.9622 1487.5539 1492.6148 1495.0504 1503.1228 1519.9410 1526.2280 1574.1354 1587.8586 1637.8407 1653.4398 1695.4858 3027.9991 3032.3416 3034.4219 3037.0685 3037.6117 3041.9354 3048.0395 3092.2682 3095.4148 3095.5359 3102.4556 3105.3297 3105.8024 3108.7011 3109.9411 3118.9048 3125.2785 3128.7821 3137.6986 3176.2149 3196.4939 3203.4999 3219.9191 3234.4863 3609.7231 5.6034 3.6992 4.1008 4.0951 4.5761 4.0115 3.6954 4.3740 4.7774 1.2462 4.1073 3.6077 1.1790 3.6849 1.7772 1.9490 3.5949 2.5300 1.1318 4.1033 1.9781 2.2519 1.2626 2.2789 1.8426 3.0657 4.2976 4.3906 3.2690 3.4819 4.9529 4.4582 3.7555 3.3481 3.1161 2.8978 4.9476 3.4378 1.5171 3.3196 4.4634 4.3333 3.4015 3.3634 3.8086 5.1120 4.4727 1.4513 4.0512 5.5242 5.0940 5.0484 4.8384 3.1456 1.7159 3.5169 2.1277 2.1962 1.2902 2.8359 2.6591 1.3950 1.5781 1.2720 2.2310 1.6279 2.1796 2.2707 1.6242 1.5052 1.6841 1.5451 1.5567 1.5427 1.9399 2.2201 1.9871 2.0768 2.8930 1.9453 2.0947 1.6138 3.0632 1.7568 4.3424 3.1170 3.1249 1.9341 3.7854 1.3088 1.2066 2.7780 1.2150 1.3471 1.2321 1.2469 1.2613 1.2165 2.2491 3.1394 1.1455 1.0970 1.0520 1.0672 1.0598 1.0445 1.1055 1.1963 1.1995 1.0837 1.0557 1.0590 2.1815 2.0397 5.8154 5.3810 5.8723 7.6741 12.0029 1.0353 1.0364 1.0411 1.0357 1.0362 1.0845 1.0368 1.0965 1.1027 1.1006 1.1024 1.1024 1.1021 1.1035 1.1020 1.1013 1.1019 1.1013 1.1036 1.0911 1.0916 1.0877 1.0942 1.0988 1.0785 0.0006 0.0028 0.0052 0.0057 0.0100 0.0111 0.0169 0.0265 0.0335 0.0116 0.0489 0.0586 0.0194 0.0692 0.0375 0.0500 0.0982 0.0699 0.0334 0.1306 0.0711 0.0913 0.0535 0.1014 0.0846 0.1773 0.2870 0.3449 0.2676 0.3090 0.4754 0.4539 0.4073 0.3844 0.4050 0.3833 0.6957 0.5131 0.2426 0.5801 0.8149 0.8294 0.7520 0.7538 0.9062 1.3602 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isofetamid CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 733 A 708 A 708 1114 733 96 96 2498.1355402018 50 50 50 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 -0.0653870564 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.663553 0.000000 6.743731 6.391512 0.000000 3.927121 3.769813 5.729539 0.000000 3.136021 3.602399 6.127151 2.274091 0.000000 4.591308 2.389127 6.576294 2.838995 1.470509 0.000000 5.510905 1.222072 5.654412 2.967545 2.515656 1.562825 0.000000 5.279876 2.782108 7.813497 3.106518 2.466681 1.537974 2.532084 0.000000 5.158489 3.110575 7.243427 4.318710 2.434249 1.540465 2.509930 2.510921 0.000000 5.347493 2.366959 4.167689 3.057745 2.923244 2.657277 1.489191 3.845524 3.485623 0.000000 6.187143 2.953730 3.635614 3.387383 4.053714 3.848387 2.520682 4.757907 4.837957 1.418653 0.000000 4.797409 3.546204 3.679271 3.678222 2.962260 3.135244 2.515070 4.580385 3.571266 1.400275 2.426346 0.000000 2.843832 4.086681 5.669325 1.234601 1.360451 2.492462 3.037631 3.132075 3.737773 3.068562 3.792771 3.236801 0.000000 6.441275 4.314717 2.335359 4.170976 4.889100 4.975534 3.781452 6.003825 5.878569 2.413670 1.390792 2.755621 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5.712915 2.148563 6.760132 4.883120 3.148780 1.094563 4.293589 6.531533 5.450745 7.019871 7.817469 7.455752 7.139266 5.266742 5.749533 4.632535 5.631964 4.680190 6.053524 4.860478 6.369489 7.408735 6.449702 7.468258 4.440216 4.267882 5.700733 3.366416 0.000000 4.450107 5.185306 3.637899 2.605756 3.963968 4.742976 4.308871 5.510599 5.975181 3.372941 3.043470 3.512832 2.869296 2.829031 3.005374 3.374945 3.783635 2.792235 4.378222 2.158017 5.568106 3.875708 3.402154 1.089870 4.449278 6.088394 5.036430 6.315747 6.690049 6.556624 5.895231 4.397038 4.267324 3.208535 4.058304 3.775974 4.830465 3.829554 4.922241 6.313253 5.445925 6.144055 3.704563 3.211978 4.839267 3.784846 1.758500 0.000000 4.694511 6.942815 3.910370 4.078954 5.278139 6.294805 6.013429 7.072247 7.433237 5.001730 4.661487 4.821130 4.129603 4.069713 3.852529 4.294500 5.424282 3.410121 4.196359 2.140539 5.166657 3.218231 2.687943 1.091710 4.014437 7.507928 6.592151 7.955904 8.246751 7.901351 7.252574 5.506260 5.475436 4.217495 4.638496 5.472411 6.475240 5.270049 4.943040 5.725075 4.865308 5.982265 2.691314 2.778241 4.009859 2.555005 1.768317 1.773947 0.000000 2.453545 8.861353 7.277625 5.880995 5.485528 6.950483 7.674542 7.701259 7.472784 7.192319 7.804524 6.430814 4.974855 7.666546 6.948416 6.304587 8.855000 3.545112 6.804375 3.387991 7.996770 5.483337 2.205599 4.741449 1.080949 7.469271 7.660370 8.757600 8.557457 7.298152 7.229984 5.032957 6.213143 8.324824 5.984596 8.625800 9.762141 9.194030 6.890734 7.997817 8.184024 8.910030 5.714968 4.663600 5.385195 2.630355 5.253437 5.478452 4.868505 0.000000 C20H25NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9511,3.5336,-.5849;-2.9229,-2.8025,.0224;3.359,-1.6279,-.0754;-1.7245,.3875,1.6346;-2.29,.698,-.5461;-3.0961,-.5248,-.6776;-2.2888,-1.8041,-.285;-4.3564,-.4247,.1981;-3.5118,-.6603,-2.1547;-.7996,-1.8035,-.2874;-.0846,-2.4437,.7573;-.0806,-1.1321,-1.2839;-1.6074,1.0256,.5842;1.3028,-2.3473,.7662;2.0078,-1.6551,-.2263;1.3064,-1.0593,-1.2784;-.7669,-3.1589,1.8967;-.6682,2.1661,.4783;4.1797,-.7414,-.8902;.544,2.2739,1.1288;5.602,-1.2476,-.7262;4.0074,.7016,-.4315;1.2394,3.4663,.7554;1.1145,1.2723,2.0916;.5658,4.2384,-.1462;-4.9119,.4724,-.0857;-4.0971,-.3598,1.2545;-4.9945,-1.2952,.0464;-4.1034,-1.5676,-2.2842;-4.1243,.1984,-2.4432;-2.651,-.7145,-2.8253;-1.9984,1.1328,-1.4096;-.6036,-.6518,-2.0992;1.8712,-2.7908,1.5763;1.8134,-.525,-2.069;-1.5918,-2.5674,2.3007;-1.1874,-4.1132,1.5705;-.0559,-3.3548,2.7017;3.8788,-.8517,-1.9365;6.2841,-.6387,-1.3253;5.9121,-1.1872,.321;5.6834,-2.286,-1.0567;4.3343,.8068,.6068;2.9691,1.0306,-.5027;4.6164,1.3619,-1.0554;2.2123,3.7294,1.1516;.7111,1.4285,3.097;.8723,.25,1.8019;2.2,1.3753,2.1446;.8595,5.1892,-.5681; 0.2492646 0.1883695 0.1289470 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.30D-07 NBFU= 704 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= 727 725 726 727 727 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.21598094416 -1456.21598094421 -0.000000000045 -1456.21598094 2 1.451001422150e+03 -8.407191582823e+03 3.001903453980e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245632401 LenY= 4245094379 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. PT2414.500S 2022-01-11T23:02:48.000 -88.88622 -19.15504 -19.11993 -19.10125 -14.34481 -10.29050 -10.26954 -10.24257 -10.23426 -10.23082 -10.20868 -10.20827 -10.19714 -10.19463 -10.18503 -10.18175 -10.18059 -10.17405 -10.16901 -10.16892 -10.16061 -10.15768 -10.15758 -10.15622 -10.15526 -7.97232 -5.93521 -5.93147 -5.92833 -1.06809 -1.05638 -1.05004 -0.93974 -0.89226 -0.86688 -0.80248 -0.79743 -0.77669 -0.77367 -0.75029 -0.74271 -0.69589 -0.69490 -0.69228 -0.68285 -0.65209 -0.63421 -0.61930 -0.61082 -0.58206 -0.56802 -0.55772 -0.54316 -0.53016 -0.51593 -0.50205 -0.49259 -0.47028 -0.46570 -0.46158 -0.45827 -0.44664 -0.44161 -0.43769 -0.42988 -0.42374 -0.42045 -0.41695 -0.41290 -0.40873 -0.40543 -0.39509 -0.39249 -0.38955 -0.38809 -0.38511 -0.38164 -0.37778 -0.37587 -0.36967 -0.36932 -0.36628 -0.36497 -0.35518 -0.35143 -0.34819 -0.34654 -0.32581 -0.31613 -0.29237 -0.27767 -0.25989 -0.25857 -0.24880 -0.24280 -0.22976 -0.05689 -0.04960 -0.01545 -0.00128 0.00298 0.01152 0.01313 0.01595 0.01857 0.01897 0.02775 0.03088 0.03171 0.03812 0.03978 0.04645 0.04871 0.04939 0.05250 0.05440 0.05725 0.06106 0.06598 0.06789 0.07166 0.07186 0.07501 0.07971 0.08440 0.08585 0.08977 0.09269 0.09493 0.09868 0.10231 0.10665 0.10968 0.11220 0.11447 0.11665 0.12131 0.12252 0.12423 0.12725 0.13057 0.13389 0.13519 0.14037 0.14164 0.14550 0.14782 0.15018 0.15295 0.15359 0.15783 0.15958 0.16398 0.16714 0.16808 0.16990 0.17360 0.17740 0.17811 0.18151 0.18263 0.18581 0.18842 0.19043 0.19271 0.19817 0.19923 0.20057 0.20322 0.20625 0.20988 0.21301 0.21445 0.21674 0.21809 0.21940 0.22276 0.22606 0.22772 0.22983 0.23261 0.23413 0.23703 0.23893 0.24115 0.24356 0.24650 0.24919 0.25248 0.25535 0.25916 0.26216 0.26261 0.26508 0.26871 0.27200 0.27385 0.27887 0.27943 0.28190 0.28541 0.28743 0.28817 0.29020 0.29474 0.30006 0.30222 0.30539 0.30927 0.31030 0.31264 0.31648 0.31954 0.32404 0.32542 0.32825 0.33030 0.33436 0.33619 0.33984 0.34214 0.34711 0.35109 0.35188 0.35897 0.36575 0.36638 0.36990 0.37246 0.37861 0.38035 0.38540 0.38675 0.38971 0.39469 0.39740 0.39958 0.40538 0.41802 0.42101 0.42520 0.42684 0.43864 0.44428 0.44927 0.45350 0.45859 0.46565 0.47238 0.47619 0.47910 0.48565 0.49600 0.50695 0.50855 0.51630 0.51723 0.52561 0.53233 0.53531 0.54085 0.54312 0.54812 0.55887 0.56192 0.56366 0.56886 0.57837 0.58225 0.58622 0.58943 0.59762 0.60149 0.60325 0.61031 0.61596 0.62057 0.62329 0.62742 0.63636 0.63965 0.64913 0.65106 0.65645 0.65753 0.66203 0.66547 0.67029 0.67463 0.67717 0.68427 0.68601 0.68931 0.69211 0.69372 0.69992 0.70554 0.71330 0.71489 0.71924 0.72102 0.72496 0.73125 0.73544 0.73904 0.74249 0.74705 0.75187 0.75465 0.75606 0.75940 0.76388 0.76715 0.77542 0.78124 0.78426 0.78888 0.79258 0.79952 0.80141 0.80603 0.81260 0.81735 0.81841 0.82054 0.83477 0.83589 0.84473 0.84779 0.84926 0.85755 0.87915 0.88235 0.89509 0.89699 0.90060 0.91120 0.91438 0.93241 0.93913 0.94474 0.94617 0.95329 0.96332 0.97313 0.97996 0.98655 0.99072 0.99836 1.00515 1.01122 1.01535 1.01719 1.03616 1.03695 1.04317 1.05747 1.05798 1.06629 1.07457 1.08551 1.09077 1.09423 1.10710 1.11207 1.11856 1.13342 1.14257 1.14819 1.16270 1.16538 1.17853 1.18835 1.19429 1.20021 1.21942 1.22492 1.23598 1.25207 1.25457 1.26322 1.26839 1.28514 1.28660 1.30093 1.31422 1.32080 1.32880 1.33227 1.33937 1.35700 1.36675 1.37695 1.38484 1.40639 1.40956 1.41716 1.42855 1.43904 1.44583 1.45237 1.46069 1.46540 1.47045 1.47930 1.49346 1.50107 1.50802 1.51104 1.51396 1.52949 1.53478 1.53777 1.54542 1.54800 1.55830 1.56185 1.56544 1.57050 1.57446 1.57741 1.58092 1.58551 1.59176 1.60298 1.60522 1.61035 1.61864 1.62129 1.62419 1.63298 1.64107 1.64613 1.65810 1.66613 1.66861 1.67096 1.68268 1.68493 1.69058 1.69888 1.70381 1.71075 1.71993 1.72134 1.72938 1.73258 1.74339 1.74524 1.75121 1.75623 1.77041 1.77385 1.78411 1.79016 1.79474 1.79663 1.80466 1.81743 1.82029 1.82290 1.82796 1.83731 1.84607 1.85337 1.86410 1.86806 1.88455 1.89653 1.89809 1.90597 1.91323 1.91791 1.93326 1.94275 1.95150 1.96257 1.97081 1.97430 1.98536 1.98918 1.99965 2.00653 2.01240 2.01279 2.01661 2.03683 2.04172 2.04770 2.05623 2.06418 2.06707 2.07424 2.08131 2.08662 2.09082 2.11046 2.11984 2.12829 2.13699 2.14614 2.15518 2.16715 2.16987 2.18098 2.19305 2.20385 2.20436 2.23015 2.23787 2.24271 2.25294 2.28019 2.29087 2.30365 2.31620 2.32447 2.34196 2.36081 2.37341 2.38213 2.39040 2.39542 2.39874 2.41583 2.43682 2.45071 2.46958 2.47214 2.48884 2.49766 2.49913 2.50903 2.51675 2.51979 2.53049 2.53670 2.54711 2.55317 2.55776 2.55915 2.57504 2.57998 2.58496 2.58878 2.59300 2.59852 2.61101 2.61909 2.62994 2.63554 2.63972 2.65556 2.66041 2.66612 2.68069 2.68506 2.68749 2.70301 2.70578 2.71585 2.71988 2.72093 2.73920 2.74316 2.75096 2.76104 2.76647 2.78373 2.78785 2.80706 2.81011 2.82022 2.82376 2.83065 2.85099 2.85513 2.86050 2.87078 2.87801 2.88492 2.88940 2.89809 2.90529 2.92812 2.93798 2.94770 2.95341 2.96077 2.97671 2.99078 2.99568 3.00289 3.02005 3.02717 3.03463 3.05528 3.06812 3.07251 3.07975 3.09379 3.10922 3.12127 3.14716 3.15233 3.15439 3.17345 3.18373 3.20912 3.22033 3.23275 3.24430 3.25198 3.26937 3.29533 3.32660 3.34275 3.35602 3.37528 3.38258 3.39653 3.42099 3.43320 3.44212 3.48318 3.50993 3.52430 3.57390 3.59575 3.61219 3.63005 3.68868 3.71759 3.78668 3.79456 3.80177 3.80820 3.81110 3.82134 3.82547 3.84048 3.84920 3.85152 3.85876 3.86632 3.88670 3.90645 3.94299 4.01662 4.01963 4.04631 4.08878 4.10603 4.17387 4.18543 4.20055 4.21571 4.29766 4.33900 4.35057 4.36817 4.39379 4.40920 4.85536 4.86805 5.00223 5.10984 5.15382 5.19658 5.27779 5.32923 5.40388 5.75089 5.83386 5.84361 8.02248 17.30990 17.48762 17.53570 23.62212 23.67117 23.76631 23.81461 23.81983 23.88143 23.91603 23.93893 23.97450 23.97959 23.98353 23.98989 23.99611 24.00023 24.00782 24.05524 24.09800 24.11533 24.15393 24.18218 35.63186 49.98411 50.02042 50.05917 189.19933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.251027 -0.294964 -0.066730 -0.332384 0.041693 0.149187 -0.496277 -0.417344 -0.550374 0.832787 0.017317 -0.412937 -0.272012 -0.294866 -0.164625 -0.101296 -0.472225 0.529186 -0.075306 0.351003 -0.617448 -0.347138 0.072430 -0.821295 -0.389893 0.166298 0.182390 0.176663 0.184843 0.176939 0.171828 0.273972 0.157693 0.148782 0.161614 0.171522 0.190387 0.154237 0.175886 0.166249 0.166082 0.160337 0.166801 0.165225 0.159032 0.161180 0.190595 0.193435 0.154022 0.208527 -0.00000 5.1839 5.6410 -5.6902 9.5432 -147.9085 -163.8974 -152.5755 -1.2069 8.3851 -4.4451 6.8853 -9.1036 2.2183 -1.2069 8.3851 -4.4451 63.7751 88.7496 -18.4621 53.1127 48.1239 -50.6592 10.6129 -10.4164 -1.5976 6.3612 -6082.2760 -4313.2462 -1297.1640 -46.5000 -25.3960 14.6490 -128.1413 33.6974 -22.6236 -1943.5484 -1224.1681 -950.2004 29.6220 20.9214 7.2759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-321 APULGAR 2022-01-11T00:00:00.000 0 Wavefunction isofetamid CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1456.2159809 RMSD=3.457e-10 Dipole=2.3496337,-1.4091203,2.5671927 Quadrupole=4.6970328,-7.2289674,2.5319346,2.1794723,-5.8684229,-2.8990474 PG=C01 [X(C20H25N1O3S1)] 0 -0.3223511739 -3.5855433553 1.1069134573 0 -3.4061914217 2.0905239266 -0.5286682776 0 2.9794307101 2.134043236 -0.2578105928 0 -1.5984684915 -1.0401189298 -1.5976411643 0 -2.1573675172 -1.092250376 0.6060840481 0 -3.177597318 -0.0354806704 0.5370594974 0 -2.608310464 1.2904768282 -0.0630831222 0 -4.3734711016 -0.5085339423 -0.3064271519 0 -3.6517316864 0.2582995227 1.972999265 0 -1.1449587683 1.5666813381 -0.0650858262 0 -0.5311087165 2.1504028472 -1.2030813287 0 -0.3427284666 1.2111419456 1.026146056 0 -1.3952766248 -1.4664465918 -0.4569402969 0 0.8501441876 2.3129903834 -1.2001579682 0 1.6425132144 1.934083163 -0.1093303446 0 1.0336201369 1.3970877557 1.0284895649 0 -1.3013131346 2.5319763406 -2.4424883795 0 -0.2659498202 -2.3802434409 -0.1675664549 0 3.9260801723 1.5593808556 0.6892730331 0 0.9628797259 -2.365226544 -0.7951940826 0 5.2352360426 2.2873504451 0.4400070597 0 4.03438632 0.0545498262 0.4747842383 0 1.8547936298 -3.3311815702 -0.2327844136 0 1.3662266337 -1.444830593 -1.9113043782 0 1.3097479031 -4.0581475066 0.7856275266 0 -4.7623943797 -1.434992296 0.122756466 0 -4.0774905758 -0.6946709029 -1.3385630469 0 -5.1644668003 0.2412987654 -0.2981099766 0 -4.4032537866 1.0487262193 1.9531910505 0 -4.1039779827 -0.6408060278 2.4007066604 0 -2.8343878435 0.579403995 2.6229005863 0 -1.8149469758 -1.3194385847 1.5285600261 0 -0.791050716 0.7808793455 1.9109462743 0 1.3496182045 2.7168922269 -2.0738783377 0 1.6080207258 1.1017218719 1.8947269972 0 -1.9921296287 1.7401026048 -2.7412402695 0 -1.8987581312 3.4317548659 -2.2764943829 0 -0.6163924697 2.7232565881 -3.2709038586 0 3.5813047239 1.7802308809 1.7040571977 0 6.0007846025 1.921095717 1.1290150416 0 5.5799965046 2.1165215071 -0.583981508 0 5.1154932404 3.3625076856 0.5948036751 0 4.4035634173 -0.1551257772 -0.5330567318 0 3.0724821501 -0.445437646 0.6022487108 0 4.7367209382 -0.3710963406 1.1969626258 0 2.8700681364 -3.469804014 -0.5831504431 0 1.0262374277 -1.8341730311 -2.876129644 0 0.9325194911 -0.4519945256 -1.7930221251 0 2.4532740434 -1.3517506692 -1.949966098 0 1.7612110826 -4.8567322157 1.3573738581 Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H25NO3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3224,-3.5855,1.1069;-3.4062,2.0905,-.5287;2.9794,2.134,-.2578;-1.5985,-1.0401,-1.5976;-2.1574,-1.0922,.6061;-3.1776,-.0355,.5371;-2.6083,1.2905,-.0631;-4.3735,-.5085,-.3064;-3.6517,.2583,1.973;-1.145,1.5667,-.0651;-.5311,2.1504,-1.2031;-.3427,1.2111,1.0261;-1.3953,-1.4664,-.4569;.8501,2.313,-1.2002;1.6425,1.9341,-.1093;1.0336,1.3971,1.0285;-1.3013,2.532,-2.4425;-.266,-2.3802,-.1676;3.9261,1.5594,.6893;.9629,-2.3652,-.7952;5.2352,2.2873,.44;4.0344,.0546,.4748;1.8548,-3.3312,-.2328;1.3662,-1.4448,-1.9113;1.3097,-4.0581,.7856;-4.7624,-1.435,.1228;-4.0775,-.6947,-1.3386;-5.1645,.2413,-.2981;-4.4033,1.0487,1.9532;-4.104,-.6408,2.4007;-2.8344,.5794,2.6229;-1.8149,-1.3194,1.5286;-.7911,.7809,1.9109;1.3496,2.7169,-2.0739;1.608,1.1017,1.8947;-1.9921,1.7401,-2.7412;-1.8988,3.4318,-2.2765;-.6164,2.7233,-3.2709;3.5813,1.7802,1.7041;6.0008,1.9211,1.129;5.58,2.1165,-.584;5.1155,3.3625,.5948;4.4036,-.1551,-.5331;3.0725,-.4454,.6022;4.7367,-.3711,1.197;2.8701,-3.4698,-.5831;1.0262,-1.8342,-2.8761;.9325,-.452,-1.793;2.4533,-1.3518,-1.95;1.7612,-4.8567,1.3574; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum isofetamid CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 733 A 708 A 708 1114 733 96 96 2498.1355402018 50 50 50 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 -0.0653870564 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.663553 0.000000 6.743731 6.391512 0.000000 3.927121 3.769813 5.729539 0.000000 3.136021 3.602399 6.127151 2.274091 0.000000 4.591308 2.389127 6.576294 2.838995 1.470509 0.000000 5.510905 1.222072 5.654412 2.967545 2.515656 1.562825 0.000000 5.279876 2.782108 7.813497 3.106518 2.466681 1.537974 2.532084 0.000000 5.158489 3.110575 7.243427 4.318710 2.434249 1.540465 2.509930 2.510921 0.000000 5.347493 2.366959 4.167689 3.057745 2.923244 2.657277 1.489191 3.845524 3.485623 0.000000 6.187143 2.953730 3.635614 3.387383 4.053714 3.848387 2.520682 4.757907 4.837957 1.418653 0.000000 4.797409 3.546204 3.679271 3.678222 2.962260 3.135244 2.515070 4.580385 3.571266 1.400275 2.426346 0.000000 2.843832 4.086681 5.669325 1.234601 1.360451 2.492462 3.037631 3.132075 3.737773 3.068562 3.792771 3.236801 0.000000 6.441275 4.314717 2.335359 4.170976 4.889100 4.975534 3.781452 6.003825 5.878569 2.413670 1.390792 2.755621 4.458523 0.000000 5.983830 5.068504 1.359919 4.643803 4.910153 5.246948 4.299520 6.495944 5.930715 2.811928 2.442891 2.398569 4.573030 1.400473 0.000000 5.164438 4.755788 2.446191 4.445720 4.069107 4.475277 3.803493 5.886428 4.913396 2.443537 2.827679 1.388854 4.038053 2.416487 1.397766 0.000000 7.140075 2.878906 4.822441 3.682653 4.812654 4.357750 2.985152 4.821371 5.494598 2.570658 1.508291 3.833394 4.465268 2.494014 3.803579 4.334463 0.000000 1.755058 5.475333 5.560524 2.369948 2.415558 3.804222 4.355658 4.516006 4.796608 4.044920 4.655036 3.785352 1.481263 4.933392 4.717948 4.169852 5.511547 0.000000 6.685345 7.451691 1.457172 6.519817 6.636747 7.282100 6.583055 8.611053 7.795127 5.126846 4.878201 4.296217 6.227863 3.687717 2.448029 2.916802 6.170860 5.816178 0.000000 2.599809 6.246081 4.959706 2.993382 3.649656 4.934183 5.162708 5.671229 5.986687 4.520613 4.773812 4.220463 2.546198 4.697065 4.406402 4.181607 5.641165 1.379914 5.136803 0.000000 8.113102 8.697778 2.366244 7.869154 8.130183 8.728157 7.922631 10.035008 9.243663 6.440603 5.997435 5.710996 7.671975 4.681862 3.651606 4.335027 7.148083 7.240071 1.518540 6.436243 0.000000 5.712357 7.779094 2.444160 6.101008 6.298429 7.212814 6.778070 8.462826 7.833427 5.422510 5.296374 4.560794 5.715136 4.247986 3.097562 3.333706 6.566415 4.983345 1.523894 4.111243 2.535478 0.000000 2.568939 7.560450 5.579795 4.363121 4.670541 6.064591 6.427116 6.838424 6.933374 5.745929 6.056548 5.200645 3.753723 5.813932 5.270988 4.962023 7.015727 2.325100 5.390549 1.429994 6.591505 4.088332 0.000000 4.067381 6.098064 4.259672 3.008587 4.344798 5.350429 5.166699 6.032944 6.570264 4.334026 4.126399 4.313158 3.121144 3.859182 3.839336 4.102379 4.817979 2.565077 4.726641 1.501839 5.867459 3.880804 2.571857 0.000000 1.729256 7.859619 6.497679 4.821430 4.566144 6.031575 6.684256 6.789059 6.682653 6.195805 6.774202 5.527562 3.946903 6.689243 6.067826 5.467616 7.788973 2.491338 6.197669 2.342071 7.469555 4.943132 1.364814 3.755803 0.000000 5.030648 3.833133 8.533387 3.622999 2.671562 2.154498 3.478907 1.092605 2.743029 4.704378 5.702340 5.229874 3.416800 6.877359 7.240675 6.514201 5.856313 4.603890 9.207432 5.872541 10.672821 8.928942 6.892686 6.457360 6.647650 0.000000 5.332783 2.977227 7.679179 2.516348 2.761629 2.182269 2.779595 1.089750 3.472156 3.916019 4.548585 4.813774 2.926973 5.774666 6.414032 6.008481 4.397393 4.328999 8.558622 5.337728 9.938946 8.345784 6.585281 5.524928 6.696828 1.775563 0.000000 6.329684 2.562094 8.361051 4.005890 3.411534 2.172962 2.773075 1.089951 2.728845 4.238795 5.092314 5.093467 4.141065 6.425040 7.016846 6.442980 4.976899 5.557427 9.238523 6.677233 10.624734 9.233154 7.876351 6.935084 7.846985 1.774470 1.772032 0.000000 6.232689 2.870384 7.782703 4.983824 3.382674 2.164063 2.710282 2.744416 1.090849 3.867584 5.115589 4.168172 4.602473 6.256210 6.448965 5.525941 5.580687 5.776913 8.440146 6.928498 9.834856 8.623679 7.945139 7.378283 7.751242 3.106176 3.739144 2.509928 0.000000 4.964482 4.065502 8.058671 4.735379 2.685845 2.167436 3.469457 2.723728 1.093550 4.439474 5.791678 4.412043 4.023045 6.799593 6.778827 5.694814 6.432575 4.934788 8.500098 6.233815 9.981952 8.392000 7.048429 7.011636 6.602661 2.500660 3.739751 3.030900 1.773233 0.000000 5.094638 3.541586 6.672023 4.686504 2.705612 2.201502 2.787695 3.483295 1.092488 3.324779 4.734054 3.026067 3.967615 5.585416 5.416907 4.262891 5.641013 4.810727 7.099521 5.896903 8.532346 7.215950 6.740626 6.503976 6.485084 3.745093 4.343013 3.751784 1.769213 1.774864 0.000000 2.746062 4.288600 6.172821 3.146111 1.009865 2.118593 3.158229 3.251275 2.461821 3.364265 4.598903 2.970469 2.034686 5.267177 5.022163 3.967861 5.555758 2.530127 6.476990 3.769592 7.993682 6.100245 4.540533 4.687031 4.220923 3.267581 3.705379 4.122124 3.533815 2.541819 2.417115 0.000000 4.464504 3.808654 4.555336 4.034618 2.660470 2.872214 2.731101 4.406026 2.908683 2.155792 3.411793 1.081198 3.320007 3.836646 3.366546 2.118458 4.720074 3.819508 4.934559 4.505269 6.383514 5.086743 5.339018 4.921101 5.394060 4.886643 4.851520 4.929284 3.622366 3.638206 2.173177 2.367682 0.000000 7.254903 5.039617 2.508805 4.799286 5.830156 5.906626 4.662956 6.803015 6.887336 3.403108 2.148565 3.839463 5.258256 1.084435 2.134953 3.386211 2.682816 5.676696 3.951328 5.254763 4.647812 4.559795 6.342241 4.164930 7.353878 7.708440 6.452361 7.191329 7.217728 7.812667 6.643380 6.267695 4.920309 0.000000 5.130053 5.656226 2.753157 5.202470 4.544476 5.102806 4.652537 6.573907 5.327521 3.411151 3.907944 2.138183 4.598437 3.408792 2.170314 1.080530 5.414914 4.459698 2.652540 4.435269 4.083946 3.000009 4.923194 4.585768 5.286144 7.082160 6.782789 7.170457 6.011792 5.993275 4.531892 4.208658 2.420485 4.292479 0.000000 6.779303 2.649121 5.571268 3.031900 4.387950 3.912196 2.784667 4.081111 5.212876 2.812397 2.160755 4.146507 3.981987 3.283543 4.491682 4.845997 1.092494 5.155652 6.842974 5.419677 7.915468 7.035822 6.841717 4.702249 7.547244 5.094906 3.499194 4.275397 5.322519 6.047169 5.552533 5.255795 4.899545 3.544964 5.904304 0.000000 7.948269 2.669485 5.436531 4.533064 5.370546 4.644700 3.160336 5.052845 5.585869 2.989488 2.159755 4.273147 5.249443 3.156992 4.413641 4.864322 1.092747 6.394761 6.799287 6.632361 7.718997 7.360520 8.000201 5.880015 8.704582 6.135311 4.759620 4.975728 5.462743 6.582170 5.745901 6.087635 5.078269 3.332271 5.926689 1.756814 0.000000 7.684576 3.962724 4.728197 4.234061 5.653648 5.354530 4.038652 5.774793 6.541240 3.448814 2.147400 4.563554 5.106727 2.570416 3.964971 4.792291 1.091777 5.983245 6.137725 5.875023 6.942797 6.540789 7.210628 4.811677 8.133444 6.782131 5.234059 5.973491 6.665999 7.459714 6.652258 6.388644 5.536687 2.301762 5.853301 1.771945 1.770673 0.000000 6.662330 7.342101 2.082393 6.759115 6.510688 7.095171 6.455539 8.518154 7.396311 5.051043 5.049795 4.022619 6.322752 4.022131 2.659127 2.663435 6.449722 5.967737 1.094272 5.503383 2.142541 2.166649 5.732254 5.327141 6.331678 9.080500 8.604640 9.103049 8.021866 8.087664 6.591462 6.225615 4.489877 4.486709 2.095371 7.129197 6.971615 6.577248 0.000000 8.384844 9.553419 3.331248 8.599540 8.712586 9.403260 8.714086 10.751222 9.830985 7.253491 6.939516 6.383947 8.288089 5.666368 4.530805 4.995739 8.151653 7.710681 2.151420 6.888804 1.093133 2.789038 6.828628 6.484761 7.607568 11.319095 10.700598 11.380740 10.473028 10.501751 9.060469 8.470322 6.931128 5.703084 4.533659 8.882472 8.733977 7.986850 2.490863 0.000000 8.379163 8.986396 2.620999 7.907101 8.460454 9.087535 8.246336 10.297547 9.757866 6.767319 6.142478 6.204103 7.842719 4.773864 3.970183 4.877211 7.139963 7.387109 2.160329 6.438047 1.093890 2.785969 6.608929 5.674581 7.631343 10.958001 10.086588 10.910622 10.355806 10.501932 9.135025 8.423410 6.971287 4.525079 4.790658 7.882420 7.779859 6.781070 3.056629 1.774714 0.000000 8.837863 8.689030 2.607458 8.322693 8.528746 8.962422 8.023919 10.287741 9.402115 6.546274 6.048612 5.882739 8.174050 4.745163 3.820706 4.551115 7.147750 7.906980 2.162150 7.209940 1.092824 3.482209 7.491498 6.591516 8.341836 10.991428 10.232769 10.780390 9.889659 10.212074 8.663686 8.415671 6.579080 4.660525 4.370734 8.017462 7.579503 6.943115 2.467342 1.773920 1.777014 0.000000 6.065603 8.126207 2.710020 6.159622 6.724705 7.657249 7.174749 8.787070 8.446243 5.828354 5.487749 5.179294 5.945747 4.377603 3.488228 4.025458 6.588783 5.185469 2.159077 4.097751 2.757575 1.093617 4.083347 3.576076 5.152106 9.278089 8.536289 9.579121 9.229882 9.012276 7.930166 6.654003 5.816638 4.466453 3.910097 7.026582 7.458186 6.401629 3.070243 3.102305 2.558705 3.762002 0.000000 4.651865 7.048637 2.720677 5.197205 5.269697 6.263849 5.977246 7.501459 6.898497 4.720251 4.794108 3.819373 4.703744 3.974466 2.865881 2.780924 6.104548 3.934618 2.180711 3.176296 3.488833 1.091556 3.241537 3.198131 4.023995 7.911664 7.412893 8.314420 7.742364 7.400959 6.326488 5.050633 4.259510 4.486674 2.491756 6.450256 6.930585 6.216891 2.535051 3.801699 3.776030 4.321388 1.773408 0.000000 5.994580 8.680115 3.388238 6.956438 6.956842 7.948871 7.635314 9.234428 8.447752 6.319961 6.314127 5.322919 6.444888 5.296790 4.073619 4.107044 7.624388 5.561054 2.154444 4.710321 2.808708 1.093613 4.371703 4.708977 5.050514 9.618679 9.177359 10.032138 9.280459 8.926349 7.762631 6.628247 5.691492 5.630856 3.527724 8.077378 8.399772 7.628412 2.494061 2.618515 3.173503 3.800771 1.774994 1.768870 0.000000 3.614036 8.385204 5.614349 5.186558 5.687016 7.044409 7.276220 7.830361 7.935145 6.461812 6.598412 5.901114 4.714078 6.156420 5.561780 5.445784 7.541812 3.345812 5.294046 2.214141 6.307591 3.859525 1.082938 2.850623 2.157383 7.930526 7.519347 8.854789 8.930361 8.095922 7.695172 5.570705 6.139431 6.542878 5.350840 7.445901 8.558074 7.598251 5.770619 6.464882 6.208925 7.287660 3.652562 3.254679 4.031772 0.000000 4.555285 6.368693 5.139776 3.025580 4.776149 5.705908 5.557572 6.125156 7.055203 4.917507 4.593611 5.135734 3.442591 4.476478 4.715372 5.068249 4.966769 3.050288 5.712915 2.148563 6.760132 4.883120 3.148780 1.094563 4.293589 6.531533 5.450745 7.019871 7.817469 7.455752 7.139266 5.266742 5.749533 4.632535 5.631964 4.680190 6.053524 4.860478 6.369489 7.408735 6.449702 7.468258 4.440216 4.267882 5.700733 3.366416 0.000000 4.450107 5.185306 3.637899 2.605756 3.963968 4.742976 4.308871 5.510599 5.975181 3.372941 3.043470 3.512832 2.869296 2.829031 3.005374 3.374945 3.783635 2.792235 4.378222 2.158017 5.568106 3.875708 3.402154 1.089870 4.449278 6.088394 5.036430 6.315747 6.690049 6.556624 5.895231 4.397038 4.267324 3.208535 4.058304 3.775974 4.830465 3.829554 4.922241 6.313253 5.445925 6.144055 3.704563 3.211978 4.839267 3.784846 1.758500 0.000000 4.694511 6.942815 3.910370 4.078954 5.278139 6.294805 6.013429 7.072247 7.433237 5.001730 4.661487 4.821130 4.129603 4.069713 3.852529 4.294500 5.424282 3.410121 4.196359 2.140539 5.166657 3.218231 2.687943 1.091710 4.014437 7.507928 6.592151 7.955904 8.246751 7.901351 7.252574 5.506260 5.475436 4.217495 4.638496 5.472411 6.475240 5.270049 4.943040 5.725075 4.865308 5.982265 2.691314 2.778241 4.009859 2.555005 1.768317 1.773947 0.000000 2.453545 8.861353 7.277625 5.880995 5.485528 6.950483 7.674542 7.701259 7.472784 7.192319 7.804524 6.430814 4.974855 7.666546 6.948416 6.304587 8.855000 3.545112 6.804375 3.387991 7.996770 5.483337 2.205599 4.741449 1.080949 7.469271 7.660370 8.757600 8.557457 7.298152 7.229984 5.032957 6.213143 8.324824 5.984596 8.625800 9.762141 9.194030 6.890734 7.997817 8.184024 8.910030 5.714968 4.663600 5.385195 2.630355 5.253437 5.478452 4.868505 0.000000 C20H25NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9511,3.5336,-.5849;-2.9229,-2.8025,.0224;3.359,-1.6279,-.0754;-1.7245,.3875,1.6346;-2.29,.698,-.5461;-3.0961,-.5248,-.6776;-2.2888,-1.8041,-.285;-4.3564,-.4247,.1981;-3.5118,-.6603,-2.1547;-.7996,-1.8035,-.2874;-.0846,-2.4437,.7573;-.0806,-1.1321,-1.2839;-1.6074,1.0256,.5842;1.3028,-2.3473,.7662;2.0078,-1.6551,-.2263;1.3064,-1.0593,-1.2784;-.7669,-3.1589,1.8967;-.6682,2.1661,.4783;4.1797,-.7414,-.8902;.544,2.2739,1.1288;5.602,-1.2476,-.7262;4.0074,.7016,-.4315;1.2394,3.4663,.7554;1.1145,1.2723,2.0916;.5658,4.2384,-.1462;-4.9119,.4724,-.0857;-4.0971,-.3598,1.2545;-4.9945,-1.2952,.0464;-4.1034,-1.5676,-2.2842;-4.1243,.1984,-2.4432;-2.651,-.7145,-2.8253;-1.9984,1.1328,-1.4096;-.6036,-.6518,-2.0992;1.8712,-2.7908,1.5763;1.8134,-.525,-2.069;-1.5918,-2.5674,2.3007;-1.1874,-4.1132,1.5705;-.0559,-3.3548,2.7017;3.8788,-.8517,-1.9365;6.2841,-.6387,-1.3253;5.9121,-1.1872,.321;5.6834,-2.286,-1.0567;4.3343,.8068,.6068;2.9691,1.0306,-.5027;4.6164,1.3619,-1.0554;2.2123,3.7294,1.1516;.7111,1.4285,3.097;.8723,.25,1.8019;2.2,1.3753,2.1446;.8595,5.1892,-.5681; 0.2492646 0.1883695 0.1289470 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.30D-07 NBFU= 704 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= 727 725 726 727 727 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.21598094416 -1456.21598094 1 1.451001422129e+03 -8.407191582666e+03 3.001903453845e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245632401 LenY= 4245094379 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 3.8669 320.63 0.0120 0.000 93 97 -0.24695 93 98 0.13647 94 97 0.39341 94 98 -0.19929 95 97 -0.29546 95 98 0.13653 96 97 -0.27756 -1456.07387335 2 Singlet-A 4.1430 299.26 0.0979 0.000 94 97 0.21102 94 98 -0.10598 96 97 0.62048 96 98 0.18356 3 Singlet-A 4.3394 285.71 0.1346 0.000 94 97 -0.14672 96 97 -0.10940 96 98 0.65854 4 Singlet-A 4.4825 276.59 0.0990 0.000 93 97 0.16282 94 97 0.40992 95 97 0.45433 95 98 -0.13215 96 97 -0.10162 96 99 0.18765 5 Singlet-A 4.6167 268.56 0.1486 0.000 91 98 0.10207 93 97 -0.39518 93 98 0.12480 94 97 -0.10466 95 97 0.40832 95 98 0.23646 96 99 -0.19247 6 Singlet-A 4.6919 264.25 0.0821 0.000 92 97 -0.11879 93 97 0.28491 94 97 -0.11945 94 98 -0.23854 95 98 0.55256 7 Singlet-A 4.7520 260.91 0.0014 0.000 91 97 0.26224 91 98 0.19511 94 97 0.20276 94 98 0.50358 95 97 -0.13043 95 98 0.21525 8 Singlet-A 4.8955 253.26 0.0118 0.000 91 97 -0.25967 91 98 -0.26042 92 97 0.22395 93 97 0.24060 93 98 0.36612 94 97 0.13024 94 98 0.22413 95 98 0.10609 96 99 -0.13952 9 Singlet-A 4.9724 249.34 0.0456 0.000 91 97 0.15275 91 98 0.15726 92 97 0.59102 92 98 0.19970 93 98 -0.13742 94 98 -0.12966 10 Singlet-A 5.1241 241.96 0.0595 0.000 91 97 -0.10244 91 98 -0.16802 92 98 0.55775 93 97 -0.22778 94 98 0.13376 96 99 0.19346 PT68587.200S 2022-01-11T23:50:35.000 -88.88622 -19.15504 -19.11993 -19.10125 -14.34481 -10.29050 -10.26954 -10.24257 -10.23426 -10.23082 -10.20868 -10.20827 -10.19714 -10.19463 -10.18503 -10.18175 -10.18059 -10.17405 -10.16901 -10.16892 -10.16061 -10.15768 -10.15758 -10.15622 -10.15526 -7.97232 -5.93521 -5.93147 -5.92833 -1.06809 -1.05638 -1.05004 -0.93974 -0.89226 -0.86688 -0.80248 -0.79743 -0.77669 -0.77367 -0.75029 -0.74271 -0.69589 -0.69490 -0.69228 -0.68285 -0.65209 -0.63421 -0.61930 -0.61082 -0.58206 -0.56802 -0.55772 -0.54316 -0.53016 -0.51593 -0.50205 -0.49259 -0.47028 -0.46570 -0.46158 -0.45827 -0.44664 -0.44161 -0.43769 -0.42988 -0.42374 -0.42045 -0.41695 -0.41290 -0.40873 -0.40543 -0.39509 -0.39249 -0.38955 -0.38809 -0.38511 -0.38164 -0.37778 -0.37587 -0.36967 -0.36932 -0.36628 -0.36497 -0.35518 -0.35143 -0.34819 -0.34654 -0.32581 -0.31613 -0.29237 -0.27767 -0.25989 -0.25857 -0.24880 -0.24280 -0.22976 -0.05689 -0.04960 -0.01545 -0.00128 0.00298 0.01152 0.01313 0.01595 0.01857 0.01897 0.02775 0.03088 0.03171 0.03812 0.03978 0.04645 0.04871 0.04939 0.05250 0.05440 0.05725 0.06106 0.06598 0.06789 0.07166 0.07186 0.07501 0.07971 0.08440 0.08585 0.08977 0.09269 0.09493 0.09868 0.10231 0.10665 0.10968 0.11220 0.11447 0.11665 0.12131 0.12252 0.12423 0.12725 0.13057 0.13389 0.13519 0.14037 0.14164 0.14550 0.14782 0.15018 0.15295 0.15359 0.15783 0.15958 0.16398 0.16714 0.16808 0.16990 0.17360 0.17740 0.17811 0.18151 0.18263 0.18581 0.18842 0.19043 0.19271 0.19817 0.19923 0.20057 0.20322 0.20625 0.20988 0.21301 0.21445 0.21674 0.21809 0.21940 0.22276 0.22606 0.22772 0.22983 0.23261 0.23413 0.23703 0.23893 0.24115 0.24356 0.24650 0.24919 0.25248 0.25535 0.25916 0.26216 0.26261 0.26508 0.26871 0.27200 0.27385 0.27887 0.27943 0.28190 0.28541 0.28743 0.28817 0.29020 0.29474 0.30006 0.30222 0.30539 0.30927 0.31030 0.31264 0.31648 0.31954 0.32404 0.32542 0.32825 0.33030 0.33436 0.33619 0.33984 0.34214 0.34711 0.35109 0.35188 0.35897 0.36575 0.36638 0.36990 0.37246 0.37861 0.38035 0.38540 0.38675 0.38971 0.39469 0.39740 0.39958 0.40538 0.41802 0.42101 0.42520 0.42684 0.43864 0.44428 0.44927 0.45350 0.45859 0.46565 0.47238 0.47619 0.47910 0.48565 0.49600 0.50695 0.50855 0.51630 0.51723 0.52561 0.53233 0.53531 0.54085 0.54312 0.54812 0.55887 0.56192 0.56366 0.56886 0.57837 0.58225 0.58622 0.58943 0.59762 0.60149 0.60325 0.61031 0.61596 0.62057 0.62329 0.62742 0.63636 0.63965 0.64913 0.65106 0.65645 0.65753 0.66203 0.66547 0.67029 0.67463 0.67717 0.68427 0.68601 0.68931 0.69211 0.69372 0.69992 0.70554 0.71330 0.71489 0.71924 0.72102 0.72496 0.73125 0.73544 0.73904 0.74249 0.74705 0.75187 0.75465 0.75606 0.75940 0.76388 0.76715 0.77542 0.78124 0.78426 0.78888 0.79258 0.79952 0.80141 0.80603 0.81260 0.81735 0.81841 0.82054 0.83477 0.83589 0.84473 0.84779 0.84926 0.85755 0.87915 0.88235 0.89509 0.89699 0.90060 0.91120 0.91438 0.93241 0.93913 0.94474 0.94617 0.95329 0.96332 0.97313 0.97996 0.98655 0.99072 0.99836 1.00515 1.01122 1.01535 1.01719 1.03616 1.03695 1.04317 1.05747 1.05798 1.06629 1.07457 1.08551 1.09077 1.09423 1.10710 1.11207 1.11856 1.13342 1.14257 1.14819 1.16270 1.16538 1.17853 1.18835 1.19429 1.20021 1.21942 1.22492 1.23598 1.25207 1.25457 1.26322 1.26839 1.28514 1.28660 1.30093 1.31422 1.32080 1.32880 1.33227 1.33937 1.35700 1.36675 1.37695 1.38484 1.40639 1.40956 1.41716 1.42855 1.43904 1.44583 1.45237 1.46069 1.46540 1.47045 1.47930 1.49346 1.50107 1.50802 1.51104 1.51396 1.52949 1.53478 1.53777 1.54542 1.54800 1.55830 1.56185 1.56544 1.57050 1.57446 1.57741 1.58092 1.58551 1.59176 1.60298 1.60522 1.61035 1.61864 1.62129 1.62419 1.63298 1.64107 1.64613 1.65810 1.66613 1.66861 1.67096 1.68268 1.68493 1.69058 1.69888 1.70381 1.71075 1.71993 1.72134 1.72938 1.73258 1.74339 1.74524 1.75121 1.75623 1.77041 1.77385 1.78411 1.79016 1.79474 1.79663 1.80466 1.81743 1.82029 1.82290 1.82796 1.83731 1.84607 1.85337 1.86410 1.86806 1.88455 1.89653 1.89809 1.90597 1.91323 1.91791 1.93326 1.94275 1.95150 1.96257 1.97081 1.97430 1.98536 1.98918 1.99965 2.00653 2.01240 2.01279 2.01661 2.03683 2.04172 2.04770 2.05623 2.06418 2.06707 2.07424 2.08131 2.08662 2.09082 2.11046 2.11984 2.12829 2.13699 2.14614 2.15518 2.16715 2.16987 2.18098 2.19305 2.20385 2.20436 2.23015 2.23787 2.24271 2.25294 2.28019 2.29087 2.30365 2.31620 2.32447 2.34196 2.36081 2.37341 2.38213 2.39040 2.39542 2.39874 2.41583 2.43682 2.45071 2.46958 2.47214 2.48884 2.49766 2.49913 2.50903 2.51675 2.51979 2.53049 2.53670 2.54711 2.55317 2.55776 2.55915 2.57504 2.57998 2.58496 2.58878 2.59300 2.59852 2.61101 2.61909 2.62994 2.63554 2.63972 2.65556 2.66041 2.66612 2.68069 2.68506 2.68749 2.70301 2.70578 2.71585 2.71988 2.72093 2.73920 2.74316 2.75096 2.76104 2.76647 2.78373 2.78785 2.80706 2.81011 2.82022 2.82376 2.83065 2.85099 2.85513 2.86050 2.87078 2.87801 2.88492 2.88940 2.89809 2.90529 2.92812 2.93798 2.94770 2.95341 2.96077 2.97671 2.99078 2.99568 3.00289 3.02005 3.02717 3.03463 3.05528 3.06812 3.07251 3.07975 3.09379 3.10922 3.12127 3.14716 3.15233 3.15439 3.17345 3.18373 3.20912 3.22033 3.23275 3.24430 3.25198 3.26937 3.29533 3.32660 3.34275 3.35602 3.37528 3.38258 3.39653 3.42099 3.43320 3.44212 3.48318 3.50993 3.52430 3.57390 3.59575 3.61219 3.63005 3.68868 3.71759 3.78668 3.79456 3.80177 3.80820 3.81110 3.82134 3.82547 3.84048 3.84920 3.85152 3.85876 3.86632 3.88670 3.90645 3.94299 4.01662 4.01963 4.04631 4.08878 4.10603 4.17387 4.18543 4.20055 4.21571 4.29766 4.33900 4.35057 4.36817 4.39379 4.40920 4.85536 4.86805 5.00223 5.10984 5.15382 5.19658 5.27779 5.32923 5.40388 5.75089 5.83386 5.84361 8.02248 17.30990 17.48762 17.53570 23.62212 23.67117 23.76631 23.81461 23.81983 23.88143 23.91603 23.93893 23.97450 23.97959 23.98353 23.98989 23.99611 24.00023 24.00782 24.05524 24.09800 24.11533 24.15393 24.18218 35.63186 49.98411 50.02042 50.05917 189.19933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.251027 -0.294964 -0.066730 -0.332384 0.041693 0.149187 -0.496277 -0.417344 -0.550374 0.832787 0.017317 -0.412937 -0.272012 -0.294866 -0.164625 -0.101296 -0.472225 0.529186 -0.075306 0.351003 -0.617448 -0.347138 0.072430 -0.821295 -0.389893 0.166298 0.182390 0.176663 0.184843 0.176939 0.171828 0.273972 0.157693 0.148782 0.161614 0.171522 0.190387 0.154237 0.175886 0.166249 0.166082 0.160337 0.166801 0.165225 0.159032 0.161180 0.190595 0.193435 0.154022 0.208527 -0.00000 5.1839 5.6410 -5.6902 9.5432 -147.9085 -163.8974 -152.5755 -1.2069 8.3851 -4.4451 6.8853 -9.1036 2.2183 -1.2069 8.3851 -4.4451 63.7751 88.7496 -18.4621 53.1127 48.1239 -50.6592 10.6129 -10.4164 -1.5976 6.3612 -6082.2760 -4313.2461 -1297.1640 -46.5000 -25.3960 14.6490 -128.1413 33.6974 -22.6236 -1943.5484 -1224.1681 -950.2004 29.6220 20.9214 7.2759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-321 APULGAR 2022-01-11T00:00:00.000 0 Electronic spectrum isofetamid CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1456.2159809 RMSD=4.915e-09 PG=C01 [X(C20H25N1O3S1)] 0 -0.3223511739 -3.5855433553 1.1069134573 0 -3.4061914217 2.0905239266 -0.5286682776 0 2.9794307101 2.134043236 -0.2578105928 0 -1.5984684915 -1.0401189298 -1.5976411643 0 -2.1573675172 -1.092250376 0.6060840481 0 -3.177597318 -0.0354806704 0.5370594974 0 -2.608310464 1.2904768282 -0.0630831222 0 -4.3734711016 -0.5085339423 -0.3064271519 0 -3.6517316864 0.2582995227 1.972999265 0 -1.1449587683 1.5666813381 -0.0650858262 0 -0.5311087165 2.1504028472 -1.2030813287 0 -0.3427284666 1.2111419456 1.026146056 0 -1.3952766248 -1.4664465918 -0.4569402969 0 0.8501441876 2.3129903834 -1.2001579682 0 1.6425132144 1.934083163 -0.1093303446 0 1.0336201369 1.3970877557 1.0284895649 0 -1.3013131346 2.5319763406 -2.4424883795 0 -0.2659498202 -2.3802434409 -0.1675664549 0 3.9260801723 1.5593808556 0.6892730331 0 0.9628797259 -2.365226544 -0.7951940826 0 5.2352360426 2.2873504451 0.4400070597 0 4.03438632 0.0545498262 0.4747842383 0 1.8547936298 -3.3311815702 -0.2327844136 0 1.3662266337 -1.444830593 -1.9113043782 0 1.3097479031 -4.0581475066 0.7856275266 0 -4.7623943797 -1.434992296 0.122756466 0 -4.0774905758 -0.6946709029 -1.3385630469 0 -5.1644668003 0.2412987654 -0.2981099766 0 -4.4032537866 1.0487262193 1.9531910505 0 -4.1039779827 -0.6408060278 2.4007066604 0 -2.8343878435 0.579403995 2.6229005863 0 -1.8149469758 -1.3194385847 1.5285600261 0 -0.791050716 0.7808793455 1.9109462743 0 1.3496182045 2.7168922269 -2.0738783377 0 1.6080207258 1.1017218719 1.8947269972 0 -1.9921296287 1.7401026048 -2.7412402695 0 -1.8987581312 3.4317548659 -2.2764943829 0 -0.6163924697 2.7232565881 -3.2709038586 0 3.5813047239 1.7802308809 1.7040571977 0 6.0007846025 1.921095717 1.1290150416 0 5.5799965046 2.1165215071 -0.583981508 0 5.1154932404 3.3625076856 0.5948036751 0 4.4035634173 -0.1551257772 -0.5330567318 0 3.0724821501 -0.445437646 0.6022487108 0 4.7367209382 -0.3710963406 1.1969626258 0 2.8700681364 -3.469804014 -0.5831504431 0 1.0262374277 -1.8341730311 -2.876129644 0 0.9325194911 -0.4519945256 -1.7930221251 0 2.4532740434 -1.3517506692 -1.949966098 0 1.7612110826 -4.8567322157 1.3573738581 Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H25NO3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3224,-3.5855,1.1069;-3.4062,2.0905,-.5287;2.9794,2.134,-.2578;-1.5985,-1.0401,-1.5976;-2.1574,-1.0922,.6061;-3.1776,-.0355,.5371;-2.6083,1.2905,-.0631;-4.3735,-.5085,-.3064;-3.6517,.2583,1.973;-1.145,1.5667,-.0651;-.5311,2.1504,-1.2031;-.3427,1.2111,1.0261;-1.3953,-1.4664,-.4569;.8501,2.313,-1.2002;1.6425,1.9341,-.1093;1.0336,1.3971,1.0285;-1.3013,2.532,-2.4425;-.266,-2.3802,-.1676;3.9261,1.5594,.6893;.9629,-2.3652,-.7952;5.2352,2.2873,.44;4.0344,.0546,.4748;1.8548,-3.3312,-.2328;1.3662,-1.4448,-1.9113;1.3097,-4.0581,.7856;-4.7624,-1.435,.1228;-4.0775,-.6947,-1.3386;-5.1645,.2413,-.2981;-4.4033,1.0487,1.9532;-4.104,-.6408,2.4007;-2.8344,.5794,2.6229;-1.8149,-1.3194,1.5286;-.7911,.7809,1.9109;1.3496,2.7169,-2.0739;1.608,1.1017,1.8947;-1.9921,1.7401,-2.7412;-1.8988,3.4318,-2.2765;-.6164,2.7233,-3.2709;3.5813,1.7802,1.7041;6.0008,1.9211,1.129;5.58,2.1165,-.584;5.1155,3.3625,.5948;4.4036,-.1551,-.5331;3.0725,-.4454,.6022;4.7367,-.3711,1.197;2.8701,-3.4698,-.5831;1.0262,-1.8342,-2.8761;.9325,-.452,-1.793;2.4533,-1.3518,-1.95;1.7612,-4.8567,1.3574; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isofetamid CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1358 A 1208 A 1208 1739 1358 96 96 2498.1355402018 50 50 50 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 -0.0653870564 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.663553 0.000000 6.743731 6.391512 0.000000 3.927121 3.769813 5.729539 0.000000 3.136021 3.602399 6.127151 2.274091 0.000000 4.591308 2.389127 6.576294 2.838995 1.470509 0.000000 5.510905 1.222072 5.654412 2.967545 2.515656 1.562825 0.000000 5.279876 2.782108 7.813497 3.106518 2.466681 1.537974 2.532084 0.000000 5.158489 3.110575 7.243427 4.318710 2.434249 1.540465 2.509930 2.510921 0.000000 5.347493 2.366959 4.167689 3.057745 2.923244 2.657277 1.489191 3.845524 3.485623 0.000000 6.187143 2.953730 3.635614 3.387383 4.053714 3.848387 2.520682 4.757907 4.837957 1.418653 0.000000 4.797409 3.546204 3.679271 3.678222 2.962260 3.135244 2.515070 4.580385 3.571266 1.400275 2.426346 0.000000 2.843832 4.086681 5.669325 1.234601 1.360451 2.492462 3.037631 3.132075 3.737773 3.068562 3.792771 3.236801 0.000000 6.441275 4.314717 2.335359 4.170976 4.889100 4.975534 3.781452 6.003825 5.878569 2.413670 1.390792 2.755621 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9511,3.5336,-.5849;-2.9229,-2.8025,.0224;3.359,-1.6279,-.0754;-1.7245,.3875,1.6346;-2.29,.698,-.5461;-3.0961,-.5248,-.6776;-2.2888,-1.8041,-.285;-4.3564,-.4247,.1981;-3.5118,-.6603,-2.1547;-.7996,-1.8035,-.2874;-.0846,-2.4437,.7573;-.0806,-1.1321,-1.2839;-1.6074,1.0256,.5842;1.3028,-2.3473,.7662;2.0078,-1.6551,-.2263;1.3064,-1.0593,-1.2784;-.7669,-3.1589,1.8967;-.6682,2.1661,.4783;4.1797,-.7414,-.8902;.544,2.2739,1.1288;5.602,-1.2476,-.7262;4.0074,.7016,-.4315;1.2394,3.4663,.7554;1.1145,1.2723,2.0916;.5658,4.2384,-.1462;-4.9119,.4724,-.0857;-4.0971,-.3598,1.2545;-4.9945,-1.2952,.0464;-4.1034,-1.5676,-2.2842;-4.1243,.1984,-2.4432;-2.651,-.7145,-2.8253;-1.9984,1.1328,-1.4096;-.6036,-.6518,-2.0992;1.8712,-2.7908,1.5763;1.8134,-.525,-2.069;-1.5918,-2.5674,2.3007;-1.1874,-4.1132,1.5705;-.0559,-3.3548,2.7017;3.8788,-.8517,-1.9365;6.2841,-.6387,-1.3253;5.9121,-1.1872,.321;5.6834,-2.286,-1.0567;4.3343,.8068,.6068;2.9691,1.0306,-.5027;4.6164,1.3619,-1.0554;2.2123,3.7294,1.1516;.7111,1.4285,3.097;.8723,.25,1.8019;2.2,1.3753,2.1446;.8595,5.1892,-.5681; 0.2492646 0.1883695 0.1289470 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= 1208 RedAO= T EigKep= 1.27D-06 NBF= 1208 NBsUse= 1201 1.00D-06 EigRej= 8.01D-07 NBFU= 1201 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= 1343 1343 1343 1343 1343 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.22291482947 -1456.29468827433 -0.071773444859 -1456.29468224991 0.000006024420 -1456.29505609109 -0.000373841180 -1456.29510000282 -0.000043911732 -1456.29510585641 -0.000005853592 -1456.29510644521 -0.000000588795 -1456.29510649222 -0.000000047015 -1456.29510649468 -0.000000002461 -1456.29510649519 -0.000000000506 -1456.29510649526 -0.000000000068 -1456.29510649509 0.000000000161 -1456.29510650 12 1.450678252941e+03 -8.407310654085e+03 3.002266568901e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242999301 LenY= 4241153779 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. PT66605S 2022-01-12T00:36:55.000 -88.88422 -19.15457 -19.11848 -19.09984 -14.34314 -10.28708 -10.26674 -10.24028 -10.23239 -10.22905 -10.20659 -10.20590 -10.19576 -10.19308 -10.18314 -10.17979 -10.17915 -10.17205 -10.16749 -10.16712 -10.15920 -10.15632 -10.15606 -10.15485 -10.15380 -7.96873 -5.93139 -5.92793 -5.92549 -1.06500 -1.05241 -1.04606 -0.93710 -0.88818 -0.86462 -0.80061 -0.79570 -0.77496 -0.77116 -0.74850 -0.74023 -0.69486 -0.69376 -0.69139 -0.68099 -0.65038 -0.63210 -0.61758 -0.60903 -0.57990 -0.56644 -0.55574 -0.54143 -0.52850 -0.51401 -0.50024 -0.49081 -0.46886 -0.46426 -0.46053 -0.45697 -0.44575 -0.44039 -0.43661 -0.42836 -0.42291 -0.41879 -0.41585 -0.41189 -0.40800 -0.40434 -0.39406 -0.39186 -0.38904 -0.38686 -0.38399 -0.38072 -0.37712 -0.37510 -0.36892 -0.36838 -0.36520 -0.36402 -0.35459 -0.35003 -0.34690 -0.34538 -0.32504 -0.31554 -0.29174 -0.27660 -0.25889 -0.25795 -0.24809 -0.24237 -0.22920 -0.05614 -0.04911 -0.01548 -0.00291 0.00083 0.01091 0.01216 0.01466 0.01738 0.01791 0.02632 0.02959 0.03020 0.03606 0.03821 0.04540 0.04642 0.04795 0.05089 0.05238 0.05551 0.05916 0.06414 0.06684 0.06963 0.07049 0.07411 0.07790 0.08270 0.08370 0.08723 0.09130 0.09336 0.09756 0.10049 0.10460 0.10768 0.10975 0.11166 0.11437 0.11878 0.11993 0.12317 0.12473 0.12813 0.13185 0.13399 0.13832 0.13999 0.14172 0.14505 0.14796 0.14957 0.15142 0.15608 0.15761 0.16086 0.16388 0.16526 0.16643 0.16961 0.17348 0.17664 0.17711 0.17929 0.18002 0.18560 0.18627 0.18902 0.19243 0.19317 0.19679 0.19833 0.20250 0.20493 0.20758 0.21021 0.21242 0.21352 0.21477 0.21595 0.22037 0.22221 0.22345 0.22648 0.22722 0.22974 0.23250 0.23463 0.23815 0.23962 0.24125 0.24282 0.24645 0.24828 0.25222 0.25328 0.25783 0.25909 0.26183 0.26605 0.26903 0.27114 0.27268 0.27494 0.27629 0.27794 0.28224 0.28361 0.28903 0.29127 0.29269 0.29615 0.29706 0.30130 0.30326 0.30399 0.30741 0.30860 0.31353 0.31819 0.32090 0.32243 0.32404 0.32679 0.33019 0.33355 0.33712 0.34199 0.34315 0.34487 0.34760 0.34883 0.35160 0.35686 0.35771 0.35835 0.36422 0.37018 0.37145 0.37561 0.37819 0.37940 0.38580 0.39147 0.39323 0.39619 0.39750 0.40137 0.40317 0.40492 0.40878 0.41147 0.41590 0.42206 0.42378 0.42722 0.42888 0.43248 0.43763 0.43911 0.44370 0.44678 0.44999 0.45135 0.45624 0.45968 0.46189 0.46942 0.47419 0.47683 0.47874 0.48196 0.48239 0.48860 0.49153 0.49389 0.49604 0.50276 0.50504 0.50758 0.51166 0.51731 0.52108 0.52661 0.52946 0.53536 0.53865 0.53984 0.54173 0.54661 0.55283 0.55386 0.55785 0.56011 0.56330 0.56662 0.56731 0.57109 0.57555 0.57926 0.58189 0.58405 0.58629 0.58966 0.59366 0.59573 0.60080 0.60462 0.60543 0.60865 0.61430 0.61625 0.62027 0.62346 0.62683 0.62827 0.63137 0.63488 0.63633 0.64016 0.64204 0.64622 0.65030 0.65423 0.65579 0.66092 0.66155 0.66457 0.66991 0.67146 0.67417 0.67640 0.68205 0.68397 0.68663 0.69159 0.69827 0.70032 0.70427 0.70869 0.71315 0.71493 0.71978 0.72203 0.72350 0.72508 0.73159 0.73598 0.73814 0.74058 0.74203 0.74530 0.75188 0.75711 0.75864 0.76463 0.77038 0.77297 0.77582 0.77907 0.78494 0.78872 0.79138 0.79322 0.80430 0.80620 0.81094 0.81179 0.81667 0.81874 0.82435 0.82903 0.83352 0.83890 0.84112 0.84731 0.85217 0.85792 0.86552 0.86622 0.87074 0.87447 0.87710 0.88252 0.88771 0.88995 0.89342 0.90236 0.91207 0.91366 0.91911 0.92392 0.92932 0.93010 0.93441 0.93757 0.94248 0.94764 0.95077 0.95554 0.96163 0.97323 0.97668 0.98416 0.98610 0.98992 0.99411 0.99579 0.99883 1.00574 1.01239 1.01776 1.02162 1.02653 1.03120 1.03446 1.03688 1.03827 1.04724 1.05305 1.05509 1.05913 1.06255 1.07127 1.07180 1.08018 1.08451 1.09163 1.09413 1.09984 1.10066 1.10481 1.10903 1.11229 1.11814 1.12140 1.12374 1.12934 1.13380 1.13529 1.14084 1.14866 1.15048 1.15187 1.15392 1.16335 1.16623 1.16725 1.16994 1.17881 1.18051 1.18392 1.18768 1.19304 1.19804 1.20603 1.21031 1.21105 1.21559 1.21948 1.22256 1.22590 1.22710 1.23349 1.23649 1.24147 1.24545 1.24898 1.25385 1.25793 1.26291 1.26351 1.26636 1.27167 1.27566 1.27851 1.28345 1.29099 1.29602 1.30062 1.30349 1.30615 1.31492 1.31777 1.31855 1.32257 1.32687 1.33222 1.33753 1.34086 1.34624 1.35148 1.35662 1.35784 1.36123 1.36505 1.36907 1.37347 1.37513 1.38560 1.38992 1.39374 1.39428 1.39925 1.40442 1.41007 1.41205 1.41368 1.41763 1.42448 1.42711 1.43454 1.43619 1.44042 1.44249 1.44832 1.45031 1.45674 1.46253 1.46675 1.47028 1.47696 1.48083 1.48188 1.48348 1.49001 1.49713 1.50516 1.50652 1.51476 1.51902 1.52186 1.52522 1.53003 1.53683 1.54454 1.54811 1.55177 1.55538 1.55848 1.55964 1.56639 1.57129 1.57398 1.57899 1.58426 1.59017 1.59787 1.60194 1.60405 1.61114 1.61401 1.61878 1.62222 1.63576 1.63657 1.63790 1.64504 1.64940 1.66140 1.66322 1.66910 1.67886 1.68265 1.69208 1.69476 1.70226 1.71068 1.71520 1.72882 1.73507 1.73574 1.74286 1.75197 1.76518 1.77102 1.77578 1.77871 1.79161 1.79438 1.80000 1.80370 1.81919 1.82106 1.83238 1.84079 1.85024 1.85189 1.85849 1.86268 1.87010 1.87804 1.88221 1.88823 1.89652 1.90484 1.91596 1.91771 1.92148 1.92676 1.93662 1.94351 1.94803 1.95662 1.96286 1.96637 1.97626 1.98047 1.99038 1.99703 2.00557 2.00755 2.01336 2.02171 2.03027 2.04244 2.05000 2.05162 2.06042 2.06662 2.06919 2.07594 2.08105 2.08526 2.09406 2.09946 2.10681 2.11479 2.11782 2.12230 2.12806 2.13520 2.14111 2.14824 2.15249 2.15668 2.16322 2.16823 2.17133 2.17962 2.18260 2.19265 2.21658 2.22120 2.22724 2.23606 2.25322 2.25993 2.26305 2.27124 2.27714 2.28068 2.29685 2.30095 2.31833 2.32595 2.33130 2.34229 2.35426 2.36029 2.36284 2.39159 2.40108 2.40927 2.41408 2.42126 2.43421 2.44401 2.45484 2.45907 2.46834 2.48172 2.49254 2.49676 2.51118 2.52072 2.52489 2.53281 2.53905 2.54911 2.57017 2.58343 2.59765 2.60477 2.62741 2.64852 2.66719 2.67443 2.68465 2.69034 2.71349 2.72689 2.74708 2.75322 2.76506 2.77266 2.78442 2.79675 2.79775 2.80718 2.81522 2.82472 2.83139 2.83673 2.84318 2.84840 2.85608 2.85831 2.87157 2.87983 2.88403 2.89171 2.89930 2.90915 2.91432 2.92174 2.92485 2.93565 2.94103 2.94773 2.95694 2.96175 2.96444 2.96669 2.96807 2.97971 2.98280 2.99097 2.99605 2.99897 3.00182 3.00496 3.00922 3.01712 3.02245 3.02648 3.02915 3.03535 3.04330 3.04680 3.05209 3.06323 3.06781 3.07721 3.08249 3.08971 3.09270 3.10310 3.11297 3.11478 3.11912 3.13345 3.13563 3.14593 3.14781 3.16212 3.17042 3.17281 3.17657 3.18864 3.19440 3.20259 3.20376 3.21674 3.21968 3.22201 3.23032 3.23800 3.24275 3.24776 3.25095 3.25319 3.25883 3.26207 3.26749 3.27288 3.27571 3.28231 3.28433 3.29348 3.29687 3.29986 3.30521 3.31702 3.31889 3.32809 3.33156 3.33640 3.34544 3.35848 3.36202 3.37207 3.37321 3.38194 3.38785 3.39219 3.39964 3.41071 3.41395 3.41424 3.41921 3.42922 3.43026 3.44299 3.45113 3.46134 3.46670 3.47405 3.48371 3.48855 3.49068 3.50699 3.51869 3.52090 3.52402 3.53551 3.54372 3.55140 3.55946 3.56546 3.57834 3.58921 3.59936 3.60244 3.60467 3.60676 3.61509 3.62588 3.63271 3.64824 3.65872 3.66759 3.67587 3.67821 3.68497 3.69300 3.70344 3.70754 3.72042 3.72893 3.74187 3.74759 3.76452 3.76529 3.77348 3.78298 3.78650 3.79774 3.81519 3.81864 3.82219 3.82800 3.84584 3.85570 3.85587 3.86987 3.87742 3.88250 3.89238 3.89717 3.90750 3.92703 3.93707 3.93948 3.95821 3.96212 3.96539 3.96977 3.97393 3.98359 4.00127 4.01622 4.02199 4.02530 4.03523 4.04757 4.05022 4.06460 4.08215 4.09419 4.09632 4.11915 4.13071 4.14044 4.15790 4.16060 4.16901 4.18749 4.20181 4.20984 4.21387 4.23045 4.24487 4.25036 4.25991 4.26678 4.27718 4.28656 4.29155 4.29584 4.31342 4.31703 4.32496 4.32966 4.34014 4.35002 4.35208 4.35838 4.36339 4.36649 4.36915 4.37475 4.38521 4.38987 4.39519 4.39673 4.40160 4.40495 4.41430 4.41766 4.42737 4.43070 4.44146 4.44570 4.45212 4.46260 4.47239 4.47460 4.49009 4.49696 4.50327 4.50665 4.51581 4.53237 4.53743 4.54292 4.54782 4.55679 4.56343 4.57130 4.57553 4.58276 4.58824 4.59643 4.60195 4.60927 4.61334 4.62410 4.62744 4.63854 4.64328 4.64825 4.66145 4.67517 4.67824 4.68846 4.69918 4.71334 4.72184 4.72765 4.73465 4.74449 4.75666 4.76267 4.77178 4.77829 4.78402 4.79956 4.80924 4.81967 4.83066 4.83205 4.84092 4.87795 4.89421 4.89499 4.90783 4.93273 4.95570 4.97257 4.97771 4.98993 5.02404 5.06192 5.07989 5.09336 5.12780 5.14274 5.15082 5.17624 5.18454 5.21285 5.24558 5.25713 5.30043 5.32205 5.34785 5.38132 5.40371 5.45317 5.46294 5.47711 5.50435 5.52026 5.52602 5.53600 5.54632 5.54812 5.56019 5.57503 5.61628 5.64121 5.64534 5.65305 5.66097 5.70097 5.71278 5.75163 5.77055 5.77771 5.78883 5.80199 5.80988 5.82311 5.82659 5.83179 5.83372 5.83619 5.84794 5.85760 5.86858 5.88875 5.91019 5.91540 5.93064 5.93804 5.95439 5.97380 5.99489 6.01888 6.05039 6.11466 6.15074 6.22463 6.31208 6.31852 6.35564 6.35851 6.51018 6.57593 6.67910 6.78773 6.83433 6.91273 6.98060 7.11177 7.15892 7.16894 7.18150 7.18766 7.19088 7.22040 7.22894 7.23636 7.24243 7.25298 7.26112 7.27570 7.27808 7.29383 7.30717 7.31330 7.31809 7.32167 7.32659 7.34960 7.35480 7.36474 7.37253 7.38513 7.39266 7.40607 7.41697 7.44687 7.45512 7.47266 7.48069 7.49714 7.50329 7.51159 7.53013 7.54288 7.54769 7.55971 7.57697 7.59600 7.60969 7.61997 7.63227 7.66257 7.66549 7.67591 7.68812 7.68999 7.70967 7.72057 7.75574 7.76744 7.78596 7.79874 7.80090 7.80884 7.81917 7.86739 7.89188 7.91801 7.93851 7.97111 7.97935 7.99706 7.99968 8.00583 8.01294 8.01783 8.06333 8.07789 8.11192 8.11329 8.12167 8.13417 8.15076 8.16284 8.18383 8.19997 8.21156 8.25525 8.27139 8.28217 8.31767 8.33717 8.36278 8.38974 8.42510 8.44032 8.48906 8.53475 8.54357 8.56410 8.58944 8.66062 8.68514 8.71906 8.73337 8.75615 8.90338 9.39402 10.47973 10.67442 10.90014 11.23808 11.38981 14.45820 14.46186 14.49082 14.50439 14.52415 14.52527 14.60528 14.68714 14.71305 14.81328 14.86142 15.05447 15.09629 15.13837 15.15538 17.48413 17.96136 17.99627 24.04420 24.15768 24.25200 24.32830 24.42742 24.43087 24.46223 24.46533 24.48962 24.54111 24.75940 24.93499 24.96031 25.05940 25.19680 25.33064 25.43538 25.43789 25.55835 25.77178 36.17987 50.30837 50.46940 50.49346 189.65289 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.390401 -0.848067 -0.749214 -0.776501 -0.512485 -0.350929 0.496105 -0.176686 -0.389414 0.348771 0.348930 -0.396326 0.710737 -0.319677 0.913855 -0.807145 -0.520393 0.425014 0.199590 0.617002 -0.407699 -0.578242 -0.110067 -0.711728 -0.532858 0.156772 0.184287 0.169383 0.180996 0.170875 0.180492 0.245385 0.159222 0.145815 0.168214 0.184626 0.182944 0.144283 0.175138 0.162582 0.166027 0.146374 0.180800 0.242916 0.170776 0.160055 0.175693 0.327406 0.154195 0.182573 -0.00000 5.2171 5.5330 -5.5786 9.4315 -147.6532 -163.3950 -152.3734 -1.5955 8.3868 -4.1407 6.8207 -8.9211 2.1004 -1.5955 8.3868 -4.1407 64.0441 87.2921 -18.3094 53.2467 47.0071 -49.7678 10.2230 -9.9641 -1.2007 6.1357 -6083.1292 -4306.0479 -1297.1565 -52.5479 -22.3715 12.2163 -121.3929 32.8980 -20.9018 -1936.7918 -1224.0571 -948.9214 28.8640 20.2525 6.5635 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-321 APULGAR 2022-01-12T00:00:00.000 0 Single Point isofetamid CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1456.2951065 RMSD=2.451e-09 Dipole=2.3558599,-1.3726353,2.5168578 Quadrupole=4.5532975,-6.9304827,2.3771852,2.3992784,-5.9495442,-2.7342758 PG=C01 [X(C20H25N1O3S1)] 0 -0.3223511739 -3.5855433553 1.1069134573 0 -3.4061914217 2.0905239266 -0.5286682776 0 2.9794307101 2.134043236 -0.2578105928 0 -1.5984684915 -1.0401189298 -1.5976411643 0 -2.1573675172 -1.092250376 0.6060840481 0 -3.177597318 -0.0354806704 0.5370594974 0 -2.608310464 1.2904768282 -0.0630831222 0 -4.3734711016 -0.5085339423 -0.3064271519 0 -3.6517316864 0.2582995227 1.972999265 0 -1.1449587683 1.5666813381 -0.0650858262 0 -0.5311087165 2.1504028472 -1.2030813287 0 -0.3427284666 1.2111419456 1.026146056 0 -1.3952766248 -1.4664465918 -0.4569402969 0 0.8501441876 2.3129903834 -1.2001579682 0 1.6425132144 1.934083163 -0.1093303446 0 1.0336201369 1.3970877557 1.0284895649 0 -1.3013131346 2.5319763406 -2.4424883795 0 -0.2659498202 -2.3802434409 -0.1675664549 0 3.9260801723 1.5593808556 0.6892730331 0 0.9628797259 -2.365226544 -0.7951940826 0 5.2352360426 2.2873504451 0.4400070597 0 4.03438632 0.0545498262 0.4747842383 0 1.8547936298 -3.3311815702 -0.2327844136 0 1.3662266337 -1.444830593 -1.9113043782 0 1.3097479031 -4.0581475066 0.7856275266 0 -4.7623943797 -1.434992296 0.122756466 0 -4.0774905758 -0.6946709029 -1.3385630469 0 -5.1644668003 0.2412987654 -0.2981099766 0 -4.4032537866 1.0487262193 1.9531910505 0 -4.1039779827 -0.6408060278 2.4007066604 0 -2.8343878435 0.579403995 2.6229005863 0 -1.8149469758 -1.3194385847 1.5285600261 0 -0.791050716 0.7808793455 1.9109462743 0 1.3496182045 2.7168922269 -2.0738783377 0 1.6080207258 1.1017218719 1.8947269972 0 -1.9921296287 1.7401026048 -2.7412402695 0 -1.8987581312 3.4317548659 -2.2764943829 0 -0.6163924697 2.7232565881 -3.2709038586 0 3.5813047239 1.7802308809 1.7040571977 0 6.0007846025 1.921095717 1.1290150416 0 5.5799965046 2.1165215071 -0.583981508 0 5.1154932404 3.3625076856 0.5948036751 0 4.4035634173 -0.1551257772 -0.5330567318 0 3.0724821501 -0.445437646 0.6022487108 0 4.7367209382 -0.3710963406 1.1969626258 0 2.8700681364 -3.469804014 -0.5831504431 0 1.0262374277 -1.8341730311 -2.876129644 0 0.9325194911 -0.4519945256 -1.7930221251 0 2.4532740434 -1.3517506692 -1.949966098 0 1.7612110826 -4.8567322157 1.3573738581