Gaussian 16 GINC-BELVIS3 APULGAR Optimization isofetamid CONF12 water 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=Water) 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:.0345,-3.1156,1.2706;-3.3987,2.0196,-.6184;2.9576,2.0764,-.1852;-1.6495,-1.0126,-1.5668;-2.1146,-1.0501,.6389;-3.1507,-.0309,.5615;-2.6099,1.2585,-.0986;-4.3724,-.5399,-.2056;-3.5913,.306,1.9904;-1.1531,1.5495,-.0772;-.5077,2.0398,-1.2288;-.3873,1.2866,1.0557;-1.3623,-1.381,-.435;.8692,2.1972,-1.2011;1.6283,1.9013,-.0692;.9831,1.466,1.0837;-1.2261,2.3364,-2.5125;-.158,-2.184,-.1731;3.8471,1.5001,.7835;.9618,-2.2484,-.9682;5.2042,2.1185,.5257;3.8754,-.0126,.657;1.9697,-3.0589,-.3768;1.1654,-1.5466,-2.2718;1.6095,-3.5863,.824;-4.7092,-1.4746,.2423;-4.16,-.7226,-1.2562;-5.1952,.1696,-.1432;-4.3555,1.0808,1.9742;-4.0219,-.5777,2.4628;-2.7765,.6576,2.6228;-1.7352,-1.2214,1.5572;-.8542,.9429,1.9677;1.3825,2.537,-2.093;1.5166,1.242,1.9961;-1.8791,1.5171,-2.8115;-1.8416,3.2321,-2.4373;-.5101,2.4978,-3.3169;3.523,1.7841,1.7898;5.9218,1.7466,1.2563;5.5753,1.8636,-.4682;5.1725,3.2045,.6167;4.2332,-.3138,-.3291;2.898,-.4692,.8145;4.5525,-.4305,1.4024;2.9323,-3.2352,-.8359;.5482,-1.973,-3.0623;.9182,-.4878,-2.2012;2.2055,-1.6298,-2.5834;2.185,-4.24,1.4615; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3046878/Gau-27809.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3046878/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization isofetamid CONF12 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 1.7289 1.7035 1.2131 1.3458 1.4359 1.2244 1.4554 1.3523 1.0082 1.5462 1.5297 1.5328 1.4858 1.0898 1.0873 1.0882 1.0884 1.0907 1.0898 1.4082 1.3925 1.3862 1.5006 1.3824 1.0806 1.471 1.3947 1.0837 1.391 1.0804 1.0895 1.0894 1.0889 1.3749 1.5134 1.5183 1.0947 1.4221 1.4945 1.0895 1.0911 1.0903 1.0914 1.0902 1.0903 1.3601 1.0809 1.0898 1.0895 1.0889 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91.8879 120.0983 121.6772 115.8099 118.1839 110.9594 111.2356 107.9973 110.0425 108.3769 108.1191 118.6021 121.3892 120.0065 109.0378 112.6064 110.9922 108.2595 107.5721 108.2135 110.1447 109.8265 113.3884 107.8223 107.6984 107.7754 120.3816 120.9263 118.626 118.581 123.2972 118.0464 122.4869 120.6034 116.9028 122.007 121.385 116.5937 122.1927 119.3149 118.4735 116.1034 124.7721 119.1221 118.9218 118.6648 122.3999 111.9039 111.9522 110.2674 107.3741 107.6352 107.4948 122.273 111.5278 126.1191 106.0554 110.8098 109.427 112.1006 108.4251 109.9105 111.3154 126.3978 122.2627 109.6867 111.3901 111.5168 107.8793 107.6488 108.5781 110.8748 112.8663 109.6671 107.9882 107.957 107.3055 113.6047 123.1969 123.1978 111.8262 111.6483 110.1084 107.3847 107.6646 108.0343 111.6632 120.3648 127.9643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -176.6323 0.2971 -0.2124 -179.2814 -164.6586 15.9121 -168.5419 69.5738 -51.7822 -49.3798 73.48 -168.0269 106.8137 -130.3265 -11.8334 -12.2846 166.3538 -167.9376 10.7008 156.8365 -23.6892 33.2901 -147.2357 -84.7458 94.7285 53.7829 -66.3972 172.1085 177.1681 56.988 -64.5063 -64.637 175.183 53.6887 178.9697 -62.4225 58.2086 58.6885 177.2964 -62.0725 -60.5654 58.0425 178.6736 -43.4846 139.5135 137.0561 -39.9458 -174.9071 1.8692 2.1629 178.9392 175.8649 -5.1231 -1.1886 177.8235 -0.7624 177.6366 -177.7096 0.6894 -48.1946 72.4068 -167.9667 128.5979 -110.8008 8.8258 -1.255 -179.9538 179.6985 0.9997 -160.8927 22.6439 20.4599 -156.0036 178.8531 -1.6836 0.4411 179.9044 -177.9309 0.7169 2.6559 -178.6964 -0.301 -178.5371 176.4849 -1.7512 177.9726 -62.6645 58.817 -60.972 58.3909 179.8724 60.5415 179.9044 -58.6141 61.0859 -60.215 -179.79 -57.1864 -178.4873 61.9377 -177.8433 60.8558 -58.7193 0.1461 -179.5845 178.4671 -1.2635 -70.9299 49.4177 169.4185 111.0135 -128.639 -8.6381 0.0791 179.0602 179.8097 -1.2092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2534.9363423635 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= 1.31D-06 NBF= 708 NBsUse= 703 1.00D-06 EigRej= 9.12D-07 NBFU= 703 Berny optimization. local minimum Step number 21 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00210 0.00326 0.00360 0.00510 0.00579 0.00595 0.00746 0.01220 0.01556 0.01616 0.01623 0.01737 0.01767 0.01975 0.02102 0.02173 0.02204 0.02230 0.02248 0.02255 0.02338 0.02379 0.02453 0.03074 0.03413 0.03625 0.04239 0.04385 0.05091 0.05243 0.05395 0.05483 0.05553 0.05575 0.05598 0.05717 0.05815 0.05860 0.05865 0.05889 0.06768 0.07163 0.07233 0.07248 0.07313 0.07549 0.08127 0.12071 0.14588 0.14843 0.15643 0.15849 0.15901 0.15981 0.15992 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16007 0.16010 0.16016 0.16025 0.16030 0.16087 0.16147 0.16249 0.16477 0.17067 0.17837 0.20603 0.21486 0.21923 0.22822 0.23116 0.23709 0.24226 0.24322 0.24770 0.24952 0.25090 0.25502 0.26573 0.26789 0.27413 0.28430 0.29233 0.29695 0.30219 0.31077 0.31681 0.32222 0.32560 0.33159 0.33683 0.34088 0.34526 0.34604 0.34693 0.34735 0.34774 0.34789 0.34793 0.34818 0.34831 0.34849 0.34879 0.34906 0.34931 0.35005 0.35017 0.35101 0.35129 0.35240 0.35340 0.35558 0.35816 0.35904 0.36077 0.36117 0.36350 0.37547 0.40059 0.41147 0.42714 0.44260 0.44685 0.46285 0.46657 0.47345 0.47666 0.48739 0.50009 0.51261 0.53730 0.56299 0.90712 0.97482 2.03884 -3.50191084e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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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3.08946 -3.09436 0.00834 -0.79221 1.29137 -2.89518 2.28599 -1.91361 0.18302 -0.02440 -3.13649 3.12599 0.01390 -2.64860 0.55926 0.52215 -2.55318 3.11437 -0.03113 0.01102 -3.13448 -3.09652 0.01485 0.04936 -3.12245 -0.00430 -3.11833 3.07729 -0.03675 3.12102 -1.07647 1.03133 -1.06390 1.02180 3.12959 1.09303 -3.10446 -0.99667 1.06485 -1.04399 -3.13588 -0.98472 -3.09356 1.09774 -3.12783 1.04651 -1.04538 0.00702 -3.12649 3.12220 -0.01131 -1.41687 0.67233 2.78169 1.75504 -2.43894 -0.32958 -0.00649 3.11882 3.12698 -0.03089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.001256 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.536431e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 1.7552 1.7286 1.2253 1.3642 1.4619 1.2394 1.4719 1.3592 1.011 1.5614 1.5377 1.5406 1.4876 1.0919 1.0893 1.0897 1.0905 1.0928 1.092 1.4186 1.4014 1.3911 1.5087 1.3881 1.0812 1.4783 1.3999 1.0841 1.3976 1.0803 1.0925 1.0925 1.0912 1.381 1.5179 1.523 1.0935 1.4294 1.5019 1.0926 1.0936 1.0925 1.0933 1.0908 1.0931 1.365 1.0825 1.0941 1.0901 1.0911 1.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 91.2969 120.2738 123.3446 115.4174 116.8056 111.9269 110.3844 107.8765 109.5714 107.9273 109.0696 117.6483 121.281 121.0694 108.7411 111.4271 110.1707 108.9707 108.6338 108.8459 109.35 109.4076 112.1741 108.6823 108.5077 108.6523 120.1165 120.9499 118.8608 118.4276 122.9627 118.5132 122.2414 120.2227 117.534 122.3459 121.1476 116.4845 122.0326 119.8442 118.0871 115.6444 124.8004 119.5547 118.8076 119.4237 121.7463 111.4187 111.2583 110.2737 107.0523 108.4553 108.2501 122.5467 111.4543 125.9066 105.3349 110.1347 108.3497 112.9046 109.2361 110.6622 111.6662 125.9446 122.3697 109.6383 110.5043 110.8208 108.4631 108.4885 108.8662 110.1266 111.9092 109.4915 108.5434 108.576 108.1134 113.8372 122.8606 123.3004 110.8158 111.6404 110.0516 107.4251 108.0433 108.7486 111.7439 119.8016 128.4481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -176.6597 0.0361 0.193 -178.9673 -166.4764 13.7615 -167.0656 70.9036 -50.2654 -52.1357 70.1951 -170.722 103.4205 -134.2487 -15.1657 -9.8755 168.4327 -165.1202 13.188 159.6626 -19.9199 36.869 -142.7135 -81.7813 98.6362 56.7697 -63.3576 175.7223 -179.5262 60.3466 -60.5735 -61.5858 178.2869 57.3669 179.1789 -61.8956 58.7524 58.0654 176.9909 -62.3612 -60.9048 58.0207 178.6686 -42.5076 140.6308 137.0597 -39.8019 -174.7437 1.6279 2.1831 178.5546 175.7675 -4.749 -1.1328 178.3507 -0.7595 177.0132 -177.2951 0.4776 -45.3965 73.9842 -165.8878 130.9722 -109.6472 10.4808 -1.3988 -179.7076 179.1045 0.7957 -151.7682 32.0292 29.9018 -146.3008 178.4415 -1.7831 0.6313 -179.5933 -177.4181 0.8497 2.8284 -178.9038 -0.2457 -178.6645 176.3154 -2.1034 178.8225 -61.6762 59.092 -60.9556 58.5458 179.3139 62.6274 -177.8713 -57.1031 61.0076 -59.8204 -179.6767 -56.4241 -177.2521 62.8916 -179.2157 59.9563 -59.9 0.4031 -179.1343 178.8875 -0.6499 -81.1738 38.5287 159.3864 100.5661 -139.7314 -18.8737 -0.3734 178.6962 179.1616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0662623420 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.0345,-3.1156,1.2706;-3.3987,2.0196,-.6184;2.9576,2.0764,-.1852;-1.6495,-1.0126,-1.5668;-2.1146,-1.0501,.6389;-3.1507,-.0309,.5615;-2.6099,1.2585,-.0986;-4.3724,-.5399,-.2056;-3.5913,.306,1.9904;-1.1531,1.5495,-.0772;-.5077,2.0398,-1.2288;-.3873,1.2866,1.0557;-1.3623,-1.381,-.435;.8692,2.1972,-1.2011;1.6283,1.9013,-.0692;.9831,1.466,1.0837;-1.2261,2.3364,-2.5125;-.158,-2.184,-.1731;3.8471,1.5001,.7835;.9618,-2.2484,-.9682;5.2042,2.1185,.5257;3.8754,-.0126,.657;1.9697,-3.0589,-.3768;1.1654,-1.5466,-2.2718;1.6095,-3.5863,.824;-4.7092,-1.4746,.2423;-4.16,-.7226,-1.2562;-5.1952,.1695,-.1432;-4.3555,1.0808,1.9742;-4.0219,-.5777,2.4628;-2.7765,.6576,2.6228;-1.7352,-1.2214,1.5572;-.8542,.9429,1.9677;1.3825,2.537,-2.093;1.5166,1.242,1.9961;-1.8791,1.5171,-2.8115;-1.8416,3.2321,-2.4373;-.5101,2.4978,-3.3169;3.523,1.7841,1.7898;5.9218,1.7466,1.2563;5.5753,1.8636,-.4682;5.1725,3.2045,.6167;4.2331,-.3138,-.3291;2.898,-.4692,.8145;4.5525,-.4305,1.4024;2.9323,-3.2352,-.8359;.5482,-1.973,-3.0623;.9182,-.4878,-2.2012;2.2055,-1.6298,-2.5834;2.185,-4.24,1.4615; 0.000000 6.459473 0.000000 6.133598 6.371254 0.000000 3.912642 3.626804 5.716303 0.000000 3.046914 3.557087 6.015129 2.254591 0.000000 4.490342 2.378730 6.504585 2.783405 1.455407 0.000000 5.291507 1.213093 5.627919 2.869870 2.473667 1.546237 0.000000 5.313505 2.769427 7.782948 3.080740 2.463937 1.529704 2.520336 0.000000 5.037029 3.127250 7.124345 4.261882 2.417883 1.532783 2.496931 2.479474 0.000000 4.998960 2.357255 4.145692 3.004956 2.862754 2.626058 1.485773 3.840067 3.430259 0.000000 5.754929 2.954752 3.619234 3.276486 3.952009 3.805074 2.511368 4.757924 4.783143 1.408215 0.000000 4.427515 3.522539 3.654073 3.709045 2.935515 3.100995 2.504631 4.561524 3.478634 1.392500 2.408539 0.000000 2.805107 3.967943 5.538791 1.224430 1.352305 2.452351 2.938824 3.133774 3.700940 2.959672 3.614252 3.207619 0.000000 5.918770 4.311134 2.325505 4.096410 4.778510 4.922507 3.768409 5.996452 5.801655 2.402555 1.386177 2.738888 4.286092 0.000000 5.431784 5.058249 1.345807 4.634397 4.818871 5.193246 4.286755 6.479675 5.833637 2.803515 2.434446 2.388707 4.455482 1.394664 0.000000 4.682528 4.733280 2.425134 4.483280 4.015578 4.427424 3.788269 5.862394 4.805578 2.432720 2.810662 1.382444 3.989167 2.401699 1.390982 0.000000 6.754589 2.899664 4.794501 3.505614 4.710559 4.331027 2.983888 4.847090 5.476621 2.560314 1.500634 3.812880 4.260717 2.475783 3.782440 4.309445 0.000000 1.728901 5.326386 5.278139 2.353482 2.402786 3.759192 4.227075 4.523815 4.761142 3.865006 4.367800 3.688832 1.470952 4.615973 4.459999 4.025518 5.200708 0.000000 6.006500 7.398403 1.435884 6.484598 6.485875 7.166758 6.521459 8.526423 7.629742 5.073941 4.827545 4.248537 6.076499 3.645881 2.410628 2.879864 6.107408 5.525306 0.000000 2.573707 6.111618 4.827026 2.950291 3.671937 4.916287 5.080509 5.652813 6.000767 4.437370 4.540513 4.290932 2.537382 4.452656 4.297940 4.243539 5.309599 1.374894 5.044236 0.000000 7.394344 8.679144 2.356753 7.820160 7.976060 8.626990 7.886007 9.965558 9.098984 6.411057 5.975805 5.677836 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7.571179 9.121553 8.384953 6.274039 6.276290 5.285972 6.285654 5.272636 4.059705 4.088415 7.581907 5.334362 2.150625 4.486821 2.801158 1.093066 4.047606 4.593830 4.678067 9.494372 9.055489 9.932722 9.231718 8.847127 7.721107 6.464242 5.653551 5.614061 3.524533 8.019724 8.368034 7.587402 2.494019 2.608936 3.160018 3.794759 1.775220 1.768082 0.000000 3.613855 8.362785 5.410285 5.184515 5.688378 7.039602 7.250568 7.838372 7.935045 6.412295 6.519629 5.846484 4.711980 6.031782 5.413883 5.342388 7.476643 3.345404 5.023127 2.212256 5.977129 3.559774 1.082493 2.843617 2.158147 7.956632 7.530511 8.856580 8.924401 8.107618 7.685335 5.562059 6.118577 6.398654 5.246649 7.412606 8.491510 7.514569 5.531223 6.105275 5.858667 6.976837 3.312343 3.049579 3.697645 0.000000 4.553602 6.368045 5.105972 2.996153 4.764050 5.690316 5.557147 6.088298 7.049702 4.928599 4.586439 5.161617 3.425146 4.456007 4.701425 5.083560 4.949406 3.040098 5.648880 2.149516 6.662512 4.790401 3.163871 1.094079 4.304297 6.494163 5.408026 6.983627 7.807107 7.439838 7.146676 5.250211 5.791860 4.592496 5.655870 4.668585 6.037118 4.830624 6.330625 7.298136 6.325963 7.388665 4.299053 4.219970 5.597926 3.390298 0.000000 4.454642 5.211785 3.578210 2.631318 4.011081 4.782433 4.343646 5.531002 6.029761 3.408103 3.031975 3.569716 2.901788 2.781798 2.977471 3.405628 3.754562 2.805862 4.307691 2.156678 5.465514 3.783640 3.387484 1.090055 4.439596 6.115874 5.046476 6.331855 6.736123 6.608612 5.959894 4.422296 4.347694 3.124514 4.099431 3.764735 4.804972 3.771154 4.887389 6.208445 5.313235 6.057325 3.557417 3.167449 4.753182 3.759320 1.760540 0.000000 4.692830 6.968484 3.870416 4.081099 5.314142 6.326385 6.045540 7.079933 7.486019 5.040684 4.664430 4.886846 4.145033 4.049415 3.852251 4.346917 5.405616 3.415234 4.135852 2.137703 5.048180 3.154875 2.672523 1.091102 4.002911 7.520981 6.586359 7.961724 8.292572 7.949953 7.320951 5.531656 5.564895 4.160075 4.707294 5.464001 6.457752 5.225272 4.919485 5.602768 4.706162 5.874896 2.549998 2.804393 3.942715 2.528282 1.768334 1.772930 0.000000 2.452014 8.826186 7.036639 5.884543 5.472086 6.934880 7.628649 7.725816 7.446474 7.108913 7.703191 6.318347 4.969738 7.517025 6.757611 6.134320 8.783635 3.544492 6.480442 3.387386 7.625265 5.130999 2.205765 4.738839 1.080608 7.520493 7.697746 8.774583 8.529662 7.293665 7.171478 5.011760 6.127238 8.166455 5.791456 8.592241 9.690577 9.108916 6.575144 7.579185 7.812018 8.558158 5.366388 4.368738 4.971578 2.632059 5.268252 5.465135 4.853788 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:-.5912,3.5141,-.5908;-3.1421,-2.587,-.0174;3.211,-1.8083,-.1131;-1.6858,.4857,1.6666;-2.2413,.8699,-.5081;-3.1475,-.2814,-.6492;-2.436,-1.6287,-.308;-4.38,-.1067,.2537;-3.6053,-.3457,-2.1188;-.9526,-1.7397,-.3265;-.2782,-2.4392,.707;-.1948,-1.1057,-1.3204;-1.5113,1.1132,.6122;1.1128,-2.4276,.7162;1.8563,-1.7635,-.2667;1.1932,-1.1194,-1.315;-1.0001,-3.1272,1.8391;-.4607,2.1474,.5028;4.0709,-.9193,-.8926;.7529,2.142,1.1619;5.4771,-1.4619,-.713;3.9222,.5154,-.4036;1.5715,3.2461,.7694;1.2162,1.1079,2.1476;.9875,4.0655,-.153;-4.8714,.8344,-.0017;-4.1022,-.0866,1.3068;-5.0838,-.9225,.0908;-4.2681,-1.2011,-2.2537;-4.1545,.5655,-2.3682;-2.7645,-.4465,-2.8083;-1.888,1.2527,-1.3746;-.6864,-.589,-2.133;1.6511,-2.9134,1.5221;1.732,-.6114,-2.1015;-1.7846,-2.4918,2.2566;-1.4801,-4.0485,1.5011;-.2992,-3.3796,2.6365;3.7853,-.9998,-1.945;6.1807,-.8559,-1.2887;5.7699,-1.426,.3401;5.5424,-2.4948,-1.0629;4.2229,.5885,.6449;2.8956,.8724,-.4958;4.5646,1.1713,-.9968;2.5662,3.4094,1.1642;.7939,1.2988,3.1387;.9113,.1044,1.8506;2.3036,1.1332,2.233;1.3822,4.9695,-.5942; 0.2568410 0.1895646 0.1316507 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= 727 726 726 726 727 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= 1.04D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.12D-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= 724 724 724 724 724 MxSgAt= 50 MxSgA2= 50. 1 2.51607579e+00 2.22743811e+00 -2.49092249e+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 -0.007938871 -0.003951335 0.013371116 -0.012100417 0.010684274 -0.008253506 0.006933001 0.005412892 -0.007779041 -0.004948379 0.006278300 -0.019764913 -0.001557969 -0.003503896 0.003030862 -0.005742021 0.001490860 0.002479228 0.010224210 -0.004383914 0.006104144 -0.005012152 -0.002911568 -0.003207765 -0.001598106 0.002199704 0.006585049 -0.003484291 0.000698216 0.000304692 0.000381904 0.002106168 -0.003099136 -0.000888327 -0.001334595 0.006754693 0.006995588 -0.009189675 0.011941651 0.001809781 0.001808999 -0.004041930 -0.008440122 -0.000645867 -0.000441693 0.000878367 -0.001377568 0.006038577 -0.000755569 0.000565924 -0.004534870 -0.005274699 0.003865758 -0.003918324 0.007546067 -0.003254273 0.008345718 0.003948949 -0.000008043 -0.003601717 0.003792860 0.001971307 0.000174887 -0.000814488 -0.005261812 0.000014902 0.004919385 -0.000002083 -0.003909128 0.001973951 0.002371442 -0.002881593 0.008623039 -0.005597394 0.002481697 0.000299310 -0.001476047 0.001333090 0.002001611 0.000202795 -0.001256726 0.000030621 0.002200306 0.000265996 -0.000987208 0.001361484 -0.001414592 -0.000484299 -0.002133726 -0.000328224 0.001767457 0.000146283 -0.000592469 0.000888617 0.000618451 0.001592046 -0.000730434 -0.000679812 -0.000483868 0.001122928 -0.000158471 0.000149460 0.001210510 0.000229822 -0.000651150 -0.002070905 -0.001556870 0.000760427 -0.001722537 0.001221989 0.001229631 0.001572429 0.000110418 -0.001081680 -0.001218999 0.000756167 -0.000585043 0.001091718 -0.001273852 0.001611310 -0.000696427 -0.000769087 -0.002054098 -0.001455045 0.001762205 -0.000150278 0.000341325 0.000764188 -0.001993386 -0.001567493 0.000920676 -0.000060869 0.001468583 -0.000107623 0.001505658 0.000915840 0.000223914 -0.000567205 -0.002026134 -0.000856869 -0.000872485 -0.001411219 0.001511463 0.000559393 0.002066120 -0.000355279 0.000025661 0.000121940 -0.000694345 0.000865805 0.019764913 0.004120080 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1456.20967674612 -1456.20967737942 -0.000000633297 -1456.20967737848 0.000000000937 -1456.20967738990 -0.000000011419 -1456.20967739049 -0.000000000586 -1456.20967739059 -0.000000000105 -1456.20967739067 -0.000000000082 -1456.20967739054 0.000000000131 -1456.20967739039 0.000000000150 -1456.20967739 9 1.451003415039e+03 -8.430085058127e+03 3.013397618337e+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) PT308355.100S 2022-01-11T14:26:49.000 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 0.020152 -0.324766 -0.092900 -0.405139 0.086195 0.086464 -0.365799 -0.453515 -0.542097 0.955630 -0.085787 -0.378718 0.232835 -0.242489 -0.086393 -0.312206 -0.488071 -0.118077 -0.152850 0.314089 -0.602741 -0.337180 0.045516 -0.746468 -0.481987 0.174087 0.184783 0.177003 0.184001 0.181888 0.176459 0.273177 0.170994 0.151258 0.173517 0.169486 0.191042 0.158912 0.182327 0.169555 0.165695 0.159124 0.166397 0.179429 0.162660 0.162016 0.188196 0.199088 0.159426 0.215781 -0.00000 -88.88610 -19.15616 -19.12524 -19.10587 -14.34655 -10.29438 -10.27439 -10.24394 -10.23596 -10.22894 -10.20940 -10.20780 -10.19812 -10.19708 -10.18570 -10.18412 -10.17969 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1.26196 1.27069 1.27898 1.28498 1.29630 1.31122 1.31781 1.32599 1.33112 1.34048 1.35348 1.36807 1.37501 1.38032 1.40616 1.40865 1.41667 1.42971 1.43786 1.44746 1.45325 1.45962 1.46700 1.46972 1.48152 1.49643 1.50438 1.50768 1.51176 1.51438 1.52893 1.53513 1.53663 1.54380 1.54514 1.55635 1.56187 1.56575 1.57117 1.57439 1.58171 1.58347 1.58458 1.59196 1.60301 1.60572 1.61249 1.61890 1.62168 1.62396 1.63491 1.64406 1.64786 1.65741 1.66715 1.67216 1.67414 1.68350 1.68590 1.69332 1.70093 1.70371 1.71396 1.71935 1.72356 1.73111 1.73408 1.74767 1.74909 1.75188 1.75740 1.77365 1.77558 1.78257 1.78991 1.79552 1.80051 1.80778 1.81429 1.82151 1.82396 1.83163 1.83953 1.84666 1.85371 1.86428 1.86786 1.88368 1.89390 1.89719 1.90536 1.91011 1.92086 1.93153 1.94394 1.95125 1.96612 1.97238 1.97592 1.98676 1.99114 2.00064 2.00882 2.01243 2.01592 2.01815 2.03470 2.04372 2.04662 2.05724 2.06627 2.07113 2.07349 2.07995 2.08569 2.09057 2.11184 2.12003 2.12896 2.13642 2.14820 2.15570 2.16690 2.17279 2.18365 2.19076 2.20246 2.20500 2.23010 2.23887 2.24084 2.25360 2.28259 2.29364 2.30279 2.31643 2.32421 2.33630 2.35753 2.37373 2.38034 2.39035 2.39582 2.40179 2.41532 2.44335 2.45343 2.47112 2.47472 2.49268 2.49649 2.49853 2.51440 2.51930 2.52063 2.53193 2.53982 2.54864 2.55812 2.56078 2.56163 2.57715 2.58023 2.58312 2.59041 2.59632 2.60004 2.61355 2.62141 2.63379 2.63644 2.63903 2.65887 2.66352 2.66617 2.68037 2.68724 2.69225 2.70492 2.70778 2.71338 2.72141 2.72683 2.74395 2.74618 2.75876 2.76322 2.76828 2.78379 2.79623 2.80887 2.81227 2.82455 2.82573 2.83159 2.84940 2.85497 2.86142 2.86937 2.87800 2.88627 2.88760 2.90030 2.90272 2.92979 2.94252 2.94761 2.95594 2.96376 2.97721 2.99278 2.99420 3.00176 3.02299 3.02632 3.03804 3.05172 3.07204 3.07581 3.07853 3.09356 3.10872 3.12132 3.14561 3.15383 3.15758 3.17548 3.18831 3.20470 3.21002 3.23180 3.24144 3.25255 3.26796 3.29406 3.32938 3.34082 3.34847 3.36919 3.38087 3.39494 3.42136 3.43222 3.43983 3.48161 3.50617 3.52072 3.57396 3.59279 3.60620 3.62672 3.68547 3.71719 3.78700 3.79755 3.80325 3.81010 3.81512 3.82026 3.82464 3.84048 3.85064 3.85612 3.86198 3.86747 3.88565 3.90938 3.94025 4.01539 4.01789 4.05445 4.08950 4.10612 4.17171 4.18375 4.19861 4.21288 4.29425 4.33921 4.35043 4.36555 4.38913 4.40819 4.84973 4.86507 5.00141 5.11119 5.14645 5.18948 5.27020 5.32227 5.40035 5.74240 5.82366 5.83434 8.02722 17.31201 17.48864 17.53758 23.62841 23.66979 23.76387 23.81624 23.82178 23.87419 23.91184 23.93771 23.97663 23.97977 23.98480 23.99044 23.99586 24.00422 24.00895 24.05212 24.09681 24.11421 24.15574 24.18183 35.62994 49.98342 50.01254 50.05229 189.20477 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 -0.179866 -0.331189 -0.088824 -0.385445 0.087809 0.148877 -0.420342 -0.447335 -0.552972 0.796952 0.018513 -0.447928 -0.173388 -0.326948 -0.107742 -0.136888 -0.478972 0.375825 -0.112606 0.363514 -0.623828 -0.315421 0.042949 -0.781051 -0.422165 0.173174 0.179968 0.177487 0.184328 0.181391 0.179826 0.275848 0.176840 0.155011 0.173929 0.169487 0.191686 0.160908 0.186251 0.171502 0.167856 0.160687 0.168701 0.171611 0.162712 0.167463 0.190589 0.193462 0.160923 0.216828 -0.00000 2.40930042e+00 2.35948885e+00 -2.53040659e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1238 5.9972 -6.4317 10.7161 -148.2249 -164.4727 -152.2949 -2.0230 8.9079 -6.0295 6.7726 -9.4752 2.7026 -2.0230 8.9079 -6.0295 76.4607 78.7543 -23.0508 55.7392 62.7320 -52.2574 11.8450 -10.1314 -2.8826 8.9416 -6050.2431 -4179.7138 -1297.7315 -93.7799 -12.8231 44.1935 -140.7167 36.9230 -26.5985 -1900.8704 -1212.3747 -921.0584 26.5933 3.0599 2.5215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1456.2096774 2.518E-9 2.362E-6 4.7887678,-8.2481167,3.4593489,1.7043529,-6.4716494,-3.0782326 C01 [X(C20H25N1O3S1)] 2.6123205 -1.4861258 2.9567018 0.000000278 0.000002275 -0.000007943 -0.000000061 0.000001287 0.000001757 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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:-.1959,-3.4275,1.2631;-3.4333,2.0768,-.5479;2.9635,2.1011,-.3072;-1.5878,-1.0782,-1.5668;-2.1434,-1.0733,.6417;-3.1817,-.0346,.5447;-2.6261,1.2899,-.0679;-4.3643,-.5366,-.3004;-3.677,.2736,1.9706;-1.167,1.5792,-.0756;-.5563,2.1283,-1.2324;-.3625,1.2573,1.0258;-1.3646,-1.4514,-.4062;.8263,2.2817,-1.2418;1.6203,1.9267,-.1449;1.014,1.4358,1.0149;-1.3283,2.4786,-2.4803;-.2024,-2.3078,-.0885;3.9041,1.4998,.6367;1.0168,-2.292,-.7372;5.2404,2.1587,.3464;3.9363,-.0118,.4537;1.9505,-3.1862,-.1276;1.3773,-1.4334,-1.9155;1.4462,-3.8636,.9448;-4.7473,-1.4575,.1442;-4.0623,-.7382,-1.3273;-5.1627,.2049,-.3074;-4.4387,1.0528,1.928;-4.1207,-.6264,2.4033;-2.8698,.6133,2.6228;-1.7672,-1.2257,1.5676;-.8081,.8626,1.9284;1.3218,2.6534,-2.1316;1.5909,1.1677,1.8879;-2.023,1.6819,-2.7565;-1.9209,3.3853,-2.3381;-.6442,2.6448,-3.314;3.5873,1.7591,1.6507;5.9972,1.7721,1.033;5.5592,1.9436,-.6774;5.1757,3.2415,.4761;4.2673,-.2612,-.558;2.9571,-.4628,.6194;4.6379,-.4507,1.1677;2.9662,-3.3064,-.4824;1.003,-1.8721,-2.8452;.9498,-.4343,-1.8307;2.4619,-1.3451,-1.9961;1.9345,-4.6043,1.5618; Gaussian 16 GINC-BELVIS3 APULGAR Optimization isofetamid CONF12 water 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:-.1959,-3.4275,1.2631;-3.4333,2.0768,-.5479;2.9635,2.1011,-.3072;-1.5878,-1.0782,-1.5668;-2.1434,-1.0733,.6417;-3.1817,-.0346,.5447;-2.6261,1.2899,-.0679;-4.3643,-.5366,-.3004;-3.677,.2736,1.9706;-1.167,1.5792,-.0756;-.5563,2.1283,-1.2324;-.3625,1.2573,1.0258;-1.3646,-1.4514,-.4062;.8263,2.2817,-1.2418;1.6203,1.9267,-.1449;1.014,1.4358,1.0149;-1.3283,2.4786,-2.4803;-.2024,-2.3078,-.0885;3.9041,1.4998,.6367;1.0168,-2.292,-.7372;5.2404,2.1587,.3464;3.9363,-.0118,.4537;1.9505,-3.1862,-.1276;1.3773,-1.4334,-1.9155;1.4462,-3.8636,.9448;-4.7473,-1.4575,.1442;-4.0623,-.7382,-1.3273;-5.1627,.2049,-.3074;-4.4387,1.0528,1.928;-4.1207,-.6264,2.4033;-2.8698,.6133,2.6228;-1.7672,-1.2257,1.5676;-.8081,.8626,1.9284;1.3218,2.6534,-2.1316;1.5909,1.1677,1.8879;-2.023,1.6819,-2.7565;-1.9209,3.3853,-2.3381;-.6442,2.6448,-3.314;3.5873,1.7591,1.6507;5.9972,1.7721,1.033;5.5592,1.9436,-.6774;5.1757,3.2415,.4761;4.2673,-.2612,-.558;2.9571,-.4628,.6194;4.6379,-.4507,1.1677;2.9662,-3.3064,-.4824;1.003,-1.8721,-2.8452;.9498,-.4343,-1.8307;2.4619,-1.3451,-1.9961;1.9345,-4.6043,1.5618; Optimization isofetamid CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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/water/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 1.7552 1.7286 1.2253 1.3642 1.4619 1.2394 1.4719 1.3592 1.011 1.5614 1.5377 1.5406 1.4876 1.0919 1.0893 1.0897 1.0905 1.0928 1.092 1.4186 1.4014 1.3911 1.5087 1.3881 1.0812 1.4783 1.3999 1.0841 1.3976 1.0803 1.0925 1.0925 1.0912 1.381 1.5179 1.523 1.0935 1.4294 1.5019 1.0926 1.0936 1.0925 1.0933 1.0908 1.0931 1.365 1.0825 1.0941 1.0901 1.0911 1.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 91.2969 120.2738 123.3446 115.4174 116.8056 111.9269 110.3844 107.8765 109.5714 107.9273 109.0696 117.6483 121.281 121.0694 108.7411 111.4271 110.1707 108.9707 108.6338 108.8459 109.35 109.4076 112.1741 108.6823 108.5077 108.6523 120.1165 120.9499 118.8608 118.4276 122.9627 118.5132 122.2414 120.2227 117.534 122.3459 121.1476 116.4845 122.0326 119.8442 118.0871 115.6444 124.8004 119.5547 118.8076 119.4237 121.7463 111.4187 111.2583 110.2737 107.0523 108.4553 108.2501 122.5467 111.4543 125.9066 105.3349 110.1347 108.3497 112.9046 109.2361 110.6622 111.6662 125.9446 122.3697 109.6383 110.5043 110.8208 108.4631 108.4885 108.8662 110.1266 111.9092 109.4915 108.5434 108.576 108.1134 113.8372 122.8606 123.3004 110.8158 111.6404 110.0516 107.4251 108.0433 108.7486 111.7439 119.8016 128.4481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -176.6597 0.0361 0.193 -178.9673 -166.4764 13.7615 -167.0656 70.9036 -50.2654 -52.1357 70.1951 -170.722 103.4205 -134.2487 -15.1657 -9.8755 168.4327 -165.1202 13.188 159.6626 -19.9199 36.869 -142.7135 -81.7813 98.6362 56.7697 -63.3576 175.7223 -179.5262 60.3466 -60.5735 -61.5858 178.2869 57.3669 179.1789 -61.8956 58.7524 58.0654 176.9909 -62.3612 -60.9048 58.0207 178.6686 -42.5076 140.6308 137.0597 -39.8019 -174.7437 1.6279 2.1831 178.5546 175.7675 -4.749 -1.1328 178.3507 -0.7595 177.0132 -177.2951 0.4776 -45.3965 73.9842 -165.8878 130.9722 -109.6472 10.4808 -1.3988 -179.7076 179.1045 0.7957 -151.7682 32.0292 29.9018 -146.3008 178.4415 -1.7831 0.6313 -179.5933 -177.4181 0.8497 2.8284 -178.9038 -0.2457 -178.6645 176.3154 -2.1034 178.8225 -61.6762 59.092 -60.9556 58.5458 179.3139 62.6274 -177.8713 -57.1031 61.0076 -59.8204 -179.6767 -56.4241 -177.2521 62.8916 -179.2157 59.9563 -59.9 0.4031 -179.1343 178.8875 -0.6499 -81.1738 38.5287 159.3864 100.5661 -139.7314 -18.8737 -0.3734 178.6962 179.1616 -1.7688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00190 0.00217 0.00233 0.00247 0.00325 0.00348 0.00486 0.00596 0.00620 0.01202 0.01370 0.01441 0.01632 0.01651 0.01779 0.01900 0.01991 0.02116 0.02140 0.02344 0.02597 0.02758 0.02994 0.03510 0.03576 0.03820 0.03964 0.04311 0.04348 0.04363 0.04452 0.04462 0.04477 0.04552 0.04575 0.04647 0.04704 0.05039 0.05525 0.05551 0.05564 0.05653 0.05700 0.05772 0.06175 0.06812 0.07083 0.09594 0.10638 0.10953 0.11544 0.11925 0.12003 0.12123 0.12134 0.12148 0.12262 0.12388 0.12616 0.12761 0.12902 0.14089 0.14185 0.14296 0.14328 0.14474 0.14593 0.14826 0.14970 0.15270 0.15459 0.15976 0.16197 0.16997 0.17675 0.17838 0.18157 0.18470 0.18574 0.18931 0.19235 0.19457 0.19698 0.20826 0.21369 0.22010 0.22745 0.23264 0.24446 0.25205 0.25947 0.26076 0.27256 0.27458 0.28532 0.29023 0.30215 0.31033 0.31604 0.31848 0.32290 0.32725 0.33317 0.33333 0.33397 0.33471 0.33512 0.33587 0.33625 0.33762 0.33784 0.33883 0.34023 0.34215 0.34334 0.34393 0.34483 0.34578 0.34612 0.34710 0.34866 0.35525 0.35876 0.36191 0.36236 0.36659 0.36813 0.37915 0.39083 0.40150 0.41495 0.44088 0.45437 0.45965 0.46286 0.47956 0.49277 0.49884 0.51482 0.56039 0.71956 0.74952 0.91428 Angle between quadratic step and forces= 81.16 degrees. 1 2 0.00050116 0.00000009 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 3.31685 3.26653 2.31543 2.57792 2.76259 2.34204 2.78149 2.56847 1.91046 2.95071 2.90588 2.91134 2.81112 2.06343 2.05841 2.05929 2.06077 2.06501 2.06349 2.68076 2.64835 2.62881 2.85097 2.62310 2.04316 2.79358 2.64545 2.04871 2.64116 2.04141 2.06448 2.06452 2.06209 2.60978 2.86839 2.87802 2.06638 2.70116 2.83810 2.06470 2.06670 2.06451 2.06598 2.06138 2.06560 2.57952 2.04561 2.06751 2.05990 2.06188 2.04205 1.59343 2.09917 2.15277 2.01441 2.03864 1.95349 1.92657 1.88280 1.91238 1.88369 1.90362 2.05335 2.11675 2.11306 1.89789 1.94477 1.92284 1.90190 1.89602 1.89972 1.90852 1.90952 1.95781 1.89686 1.89382 1.89634 2.09643 2.11097 2.07451 2.06695 2.14610 2.06845 2.13351 2.09828 2.05136 2.13534 2.11442 2.03304 2.12987 2.09168 2.06101 2.01838 2.17818 2.08662 2.07358 2.08434 2.12487 1.94462 1.94182 1.92464 1.86841 1.89290 1.88932 2.13884 1.94525 2.19748 1.83844 1.92221 1.89106 1.97056 1.90653 1.93142 1.94894 2.19815 2.13575 1.91355 1.92866 1.93419 1.89304 1.89348 1.90007 1.92207 1.95318 1.91099 1.89444 1.89501 1.88693 1.98683 2.14432 2.15200 1.93410 1.94849 1.92076 1.87492 1.88571 1.89802 1.95030 2.09093 2.24184 -3.08329 0.00063 0.00337 -3.12357 -2.90556 0.24018 -2.91584 1.23750 -0.87730 -0.90994 1.22514 -2.97966 1.80503 -2.34308 -0.26469 -0.17236 2.93971 -2.88189 0.23017 2.78664 -0.34767 0.64349 -2.49082 -1.42735 1.72153 0.99082 -1.10580 3.06693 -3.13332 1.05325 -1.05721 -1.07488 3.11169 1.00124 3.12726 -1.08028 1.02542 1.01343 3.08907 -1.08841 -1.06299 1.01265 3.11836 -0.74190 2.45447 2.39214 -0.69467 -3.04985 0.02841 0.03810 3.11637 3.06772 -0.08289 -0.01977 3.11281 -0.01326 3.08946 -3.09438 0.00834 -0.79232 1.29127 -2.89529 2.28590 -1.91370 0.18292 -0.02441 -3.13649 3.12596 0.01389 -2.64885 0.55902 0.52188 -2.55343 3.11439 -0.03112 0.01102 -3.13449 -3.09653 0.01483 0.04937 -3.12246 -0.00429 -3.11828 3.07728 -0.03671 3.12104 -1.07645 1.03135 -1.06388 1.02182 3.12962 1.09305 -3.10444 -0.99664 1.06478 -1.04406 -3.13595 -0.98479 -3.09363 1.09767 -3.12790 1.04644 -1.04545 0.00703 -3.12648 3.12218 -0.01134 -1.41675 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0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00055 0.00056 0.00052 0.00056 0.00057 0.00053 -0.00000 -0.00003 0.00003 0.00000 0.00043 0.00036 0.00042 0.00035 0.00003 0.00003 0.00006 0.00005 -0.00004 -0.00002 -0.00004 -0.00001 -0.00000 -0.00006 0.00006 0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00004 -0.00006 -0.00006 -0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 0.00005 0.00008 0.00007 0.00008 -0.00001 -0.00004 0.00004 0.00001 0.00006 0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00002 -0.00006 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00007 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-0.00005 -0.00005 -0.00006 -0.00007 -0.00006 -0.00005 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 0.00018 0.00007 0.00023 0.00012 -0.00017 -0.00016 -0.00006 -0.00005 0.00016 0.00013 0.00006 0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00055 0.00056 0.00052 0.00056 0.00057 0.00053 -0.00000 -0.00003 0.00003 0.00000 0.00043 0.00036 0.00042 0.00035 0.00003 0.00003 0.00006 0.00005 -0.00004 -0.00002 -0.00004 -0.00001 -0.00000 -0.00006 0.00006 0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00004 -0.00006 -0.00006 -0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 0.00005 0.00008 0.00007 0.00008 -0.00001 -0.00004 0.00004 0.00001 0.00006 0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00002 3.31679 3.26653 2.31544 2.57793 2.76258 2.34205 2.78149 2.56845 1.91046 2.95070 2.90589 2.91135 2.81111 2.06343 2.05841 2.05929 2.06077 2.06501 2.06348 2.68075 2.64836 2.62882 2.85097 2.62309 2.04315 2.79357 2.64545 2.04871 2.64116 2.04141 2.06446 2.06453 2.06209 2.60978 2.86840 2.87803 2.06638 2.70115 2.83811 2.06469 2.06669 2.06451 2.06598 2.06138 2.06559 2.57953 2.04562 2.06751 2.05991 2.06188 2.04205 1.59343 2.09917 2.15277 2.01448 2.03872 1.95347 1.92656 1.88283 1.91239 1.88370 1.90362 2.05335 2.11674 2.11308 1.89788 1.94476 1.92285 1.90190 1.89602 1.89972 1.90851 1.90952 1.95782 1.89686 1.89382 1.89634 2.09645 2.11095 2.07452 2.06695 2.14612 2.06844 2.13351 2.09828 2.05136 2.13534 2.11442 2.03304 2.12987 2.09169 2.06100 2.01839 2.17816 2.08664 2.07358 2.08436 2.12485 1.94466 1.94180 1.92462 1.86842 1.89292 1.88931 2.13886 1.94526 2.19746 1.83844 1.92223 1.89107 1.97055 1.90652 1.93141 1.94893 2.19814 2.13577 1.91355 1.92866 1.93418 1.89305 1.89349 1.90007 1.92207 1.95319 1.91097 1.89445 1.89502 1.88694 1.98683 2.14434 2.15198 1.93411 1.94849 1.92077 1.87491 1.88572 1.89801 1.95029 2.09094 2.24185 -3.08334 0.00064 0.00335 -3.12356 -2.90538 0.24037 -2.91595 1.23739 -0.87741 -0.90993 1.22512 -2.97967 1.80545 -2.34268 -0.26429 -0.17212 2.93995 -2.88207 0.23000 2.78647 -0.34788 0.64335 -2.49100 -1.42749 1.72134 0.99079 -1.10583 3.06690 -3.13339 1.05318 -1.05727 -1.07493 3.11164 1.00119 3.12721 -1.08036 1.02536 1.01338 3.08901 -1.08847 -1.06305 1.01258 3.11829 -0.74172 2.45454 2.39237 -0.69456 -3.05002 0.02825 0.03804 3.11631 3.06788 -0.08276 -0.01972 3.11283 -0.01323 3.08946 -3.09437 0.00832 -0.79177 1.29183 -2.89477 2.28646 -1.91313 0.18346 -0.02442 -3.13652 3.12599 0.01389 -2.64843 0.55937 0.52231 -2.55308 3.11443 -0.03109 0.01108 -3.13444 -3.09657 0.01481 0.04933 -3.12247 -0.00429 -3.11834 3.07734 -0.03671 3.12099 -1.07650 1.03130 -1.06391 1.02179 3.12958 1.09299 -3.10450 -0.99670 1.06485 -1.04401 -3.13589 -0.98473 -3.09359 1.09772 -3.12782 1.04651 -1.04537 0.00702 -3.12653 3.12222 -0.01133 -1.41669 0.67250 2.78187 1.75521 -2.43878 -0.32942 -0.00650 3.11882 3.12701 -0.03085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.002755 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.506019e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 733 A 708 A 708 1114 733 96 96 2509.5267348524 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 -0.0665114843 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.637671 0.000000 6.558400 6.401365 0.000000 3.932585 3.794453 5.692826 0.000000 3.117924 3.605858 6.087448 2.277250 0.000000 4.576420 2.390613 6.561257 2.843924 1.471899 0.000000 5.470971 1.225274 5.653201 2.988715 2.514175 1.561448 0.000000 5.308266 2.785300 7.788029 3.099338 2.471403 1.537727 2.532066 0.000000 5.130024 3.107065 7.254218 4.324922 2.435600 1.540613 2.508493 2.507210 0.000000 5.272862 2.367912 4.169702 3.076134 2.916154 2.654896 1.487581 3.840605 3.491693 0.000000 6.101173 2.957754 3.639444 3.384839 4.034964 3.837793 2.518535 4.740348 4.841225 1.418598 0.000000 4.693749 3.546611 3.681150 3.698280 2.958173 3.138235 2.514218 4.581623 3.584159 1.401447 2.428109 0.000000 2.838652 4.092352 5.600182 1.239354 1.359175 2.492621 3.036450 3.137799 3.737847 3.054978 3.761603 3.223596 0.000000 6.317816 4.320609 2.339601 4.149968 4.860302 4.961939 3.778998 5.980901 5.884854 2.413812 1.391109 2.757686 4.408412 0.000000 5.826501 5.071854 1.364175 4.619807 4.876840 5.232690 4.294541 6.473540 5.938746 2.809649 2.441472 2.397890 4.515412 1.399913 0.000000 5.017734 4.757322 2.447584 4.444614 4.050229 4.470742 3.800559 5.877639 4.926451 2.442632 2.827634 1.388085 4.001656 2.417299 1.397640 0.000000 7.083657 2.885571 4.825399 3.681393 4.798658 4.347614 2.986154 4.802156 5.494431 2.572435 1.508667 3.836343 4.443856 2.492981 3.801722 4.334767 0.000000 1.755200 5.465811 5.432180 2.369957 2.413466 3.800684 4.338017 4.528103 4.793411 4.004993 4.594844 3.738611 1.478301 4.842719 4.610424 4.088024 5.467941 0.000000 6.440571 7.454788 1.461898 6.454635 6.572153 7.250637 6.571456 8.566872 7.794606 5.121456 4.876833 4.291143 6.128350 3.689580 2.451303 2.915404 6.168615 5.646867 0.000000 2.600227 6.238992 4.824220 2.990861 3.656892 4.936208 5.152465 5.676945 5.995447 4.493606 4.717849 4.196108 2.547012 4.605347 4.302525 4.118965 5.594300 1.381035 4.960012 0.000000 7.848491 8.720060 2.369555 7.794973 8.065540 8.705252 7.925145 9.996618 9.258016 6.447308 6.007909 5.715421 7.564723 4.692737 3.660651 4.339501 7.158243 7.054233 1.517885 6.230664 0.000000 5.421974 7.725105 2.447330 5.977925 6.174581 7.118689 6.710592 8.351317 7.768236 5.371706 5.254177 4.518592 5.559877 4.219847 3.078957 3.309136 6.521260 4.763894 1.522980 3.891172 2.534338 0.000000 2.568945 7.540683 5.386441 4.362879 4.670810 6.060108 6.401923 6.850340 6.931237 5.694842 5.979005 5.140531 3.752034 5.692410 5.123576 4.852391 6.955302 2.325520 5.134177 1.429391 6.294121 3.789271 0.000000 4.068798 6.110148 4.194611 3.006624 4.366250 5.366006 5.182397 6.031493 6.600118 4.351378 4.109858 4.349457 3.129971 3.815668 3.805787 4.117187 4.789912 2.568630 4.637006 1.501858 5.739535 3.765947 2.568536 0.000000 1.728572 7.831125 6.280651 4.824093 4.556643 6.019917 6.645874 6.810388 6.664537 6.123278 6.682262 5.431488 3.942730 6.552116 5.894462 5.317467 7.723537 2.491188 5.907815 2.341693 7.142925 4.612852 1.365024 3.753919 0.000000 5.084131 3.833599 8.504250 3.612967 2.678648 2.153102 3.477370 1.091923 2.734529 4.699835 5.684765 5.231947 3.427113 6.853233 7.216733 6.505506 5.836943 4.629630 9.156095 5.890439 10.624039 8.808566 6.922643 6.461705 6.692521 0.000000 5.375172 2.987825 7.646123 2.509183 2.769740 2.185153 2.785998 1.089262 3.471094 3.914093 4.529606 4.817441 2.938441 5.746738 6.386778 5.998430 4.376241 4.347135 8.504661 5.344094 9.885983 8.226647 6.601987 5.515312 6.728653 1.775413 0.000000 6.350690 2.559783 8.344481 4.001590 3.413361 2.169734 2.769265 1.089730 2.720508 4.231845 5.076798 5.091872 4.144712 6.407364 6.999976 6.435502 4.959216 5.564831 9.207347 6.678738 10.605139 9.133419 7.882322 6.931283 7.861268 1.772061 1.772248 0.000000 6.206239 2.861750 7.803041 4.988215 3.382839 2.162417 2.706534 2.738147 1.090514 3.872472 5.120327 4.179898 4.601004 6.267233 6.463107 5.541943 5.580378 5.771225 8.453996 6.932022 9.869615 8.570233 7.938371 7.401353 7.731135 3.094910 3.734507 2.497960 0.000000 4.954882 4.060731 8.060490 4.730881 2.685688 2.164815 3.465931 2.716113 1.092756 4.442357 5.788896 4.423794 4.021161 6.798285 6.780125 5.704924 6.425582 4.938617 8.487602 6.247429 9.980851 8.312350 7.058223 7.037874 6.602849 2.487301 3.732780 3.020700 1.773913 0.000000 5.032556 3.537409 6.695188 4.696510 2.701330 2.199025 2.785162 3.478628 1.091953 3.333822 4.744479 3.041676 3.962704 5.601799 5.435602 4.283256 5.647801 4.795762 7.114517 5.902128 8.564176 7.170738 6.725823 6.543933 6.440961 3.735806 4.341921 3.743030 1.771320 1.774748 0.000000 2.722116 4.261190 6.079587 3.142943 1.010971 2.113271 3.120975 3.272445 2.461213 3.305761 4.533768 2.903755 2.027005 5.188514 4.934041 3.889016 5.504527 2.522389 6.360718 3.768194 7.877272 5.936748 4.532008 4.697127 4.203878 3.310648 3.726347 4.134217 3.529657 2.568383 2.389760 0.000000 4.384317 3.807670 4.555919 4.073149 2.680721 2.890265 2.733653 4.423976 2.929035 2.158345 3.414064 1.081192 3.333792 3.838662 3.365651 2.117383 4.724280 3.806068 4.927408 4.515108 6.384863 5.044699 5.313186 4.982244 5.327841 4.907420 4.873590 4.939013 3.635617 3.662785 2.189749 2.326125 0.000000 7.127764 5.044941 2.515654 4.765456 5.795404 5.888058 4.658744 6.772072 6.890499 3.402151 2.147454 3.841234 5.200283 1.084131 2.136398 3.387798 2.678674 5.577718 3.957548 5.147232 4.662656 4.541190 6.205835 4.092883 7.207693 7.675407 6.413880 7.167401 7.226720 7.806598 6.658514 6.186517 4.922064 0.000000 4.969829 5.657122 2.752023 5.204173 4.529961 5.101773 4.650116 6.569478 5.343902 3.410412 3.907646 2.137067 4.567048 3.408967 2.170066 1.080265 5.414989 4.381963 2.650792 4.380648 4.083717 2.991542 4.811306 4.612737 5.120974 7.078471 6.777115 7.166461 6.030888 6.008935 4.554724 4.136191 2.418691 4.293733 0.000000 6.752986 2.650036 5.571328 3.036989 4.376479 3.897051 2.783195 4.054167 5.202367 2.816120 2.161793 4.152562 3.971788 3.282131 4.489312 4.848439 1.092476 5.133354 6.832083 5.395361 7.912772 6.977655 6.811691 4.687746 7.515882 5.068709 3.472494 4.247089 5.308119 6.029308 5.549456 5.217050 4.908732 3.538632 5.907273 0.000000 7.896793 2.684061 5.443412 4.541905 5.367278 4.647110 3.168900 5.050144 5.597417 2.991478 2.159821 4.274693 5.237849 3.157010 4.413337 4.863778 1.092498 6.358134 6.806953 6.589712 7.745623 7.324013 7.940988 5.854653 8.640697 6.132103 4.755037 4.974731 5.475327 6.588894 5.761516 6.044757 5.079875 3.330671 5.925346 1.756999 0.000000 7.617360 3.969024 4.727754 4.219458 5.631984 5.339260 4.037476 5.748265 6.538160 3.449041 2.146557 4.564950 5.074728 2.566718 3.960660 4.790650 1.091213 5.926834 6.132338 5.811213 6.947143 6.498744 7.133449 4.761702 8.053959 6.754493 5.203338 5.950638 6.664209 7.448131 6.657821 6.330224 5.539488 2.294181 5.851302 1.771727 1.769457 0.000000 6.431421 7.363704 2.083109 6.721877 6.471582 7.089446 6.463758 8.503211 7.421533 5.061181 5.061409 4.030270 6.249737 4.032730 2.668579 2.670303 6.461129 5.824588 1.093479 5.359105 2.143207 2.165739 5.504289 5.271909 6.057761 9.059829 8.580270 9.100131 8.061832 8.103739 6.629647 6.130783 4.494493 4.498630 2.095603 7.134756 6.992493 6.583158 0.000000 8.089691 9.567020 3.332892 8.509735 8.632453 9.367813 8.706705 10.699027 9.834401 7.252045 6.943192 6.380531 8.164496 5.672162 4.535337 4.994581 8.155154 7.505879 2.147664 6.667434 1.092590 2.786562 6.504418 6.349165 7.244295 11.254517 10.633278 11.348897 10.498953 10.488256 9.082665 8.340204 6.923988 5.714115 4.528998 8.870899 8.755776 7.985396 2.487862 0.000000 8.107711 8.994429 2.626709 7.810355 8.376830 9.044896 8.233949 10.235666 9.752316 6.762841 6.143408 6.199844 7.716127 4.778426 3.974796 4.876467 7.139656 7.184472 2.159395 6.211032 1.093648 2.781409 6.295997 5.515865 7.298704 10.884167 10.009349 10.868272 10.370141 10.478356 9.149254 8.292179 6.964259 4.535866 4.788519 7.866441 7.796678 6.776815 3.056479 1.773883 0.000000 8.599406 8.747649 2.609299 8.281247 8.497941 8.976910 8.060636 10.290264 9.455842 6.580091 6.083984 5.908584 8.098045 4.773942 3.841353 4.568439 7.185097 7.748429 2.162491 7.027702 1.092490 3.481456 7.216829 6.480945 8.038130 10.984387 10.219188 10.803643 9.966769 10.251777 8.731937 8.327776 6.601122 4.690308 4.375476 8.043897 7.635618 6.970855 2.469883 1.773226 1.778287 0.000000 5.767302 8.047733 2.709859 5.997267 6.572340 7.533607 7.082738 8.639816 8.354141 5.757715 5.425094 5.123395 5.758316 4.332977 3.458957 3.992201 6.520193 4.938297 2.158834 3.836906 2.760600 1.093269 3.756091 3.401259 4.815996 9.120658 8.378622 9.444874 9.148873 8.902895 7.862605 6.470209 5.762352 4.432519 3.897118 6.940983 7.399982 6.337426 3.069553 3.107771 2.558212 3.763524 0.000000 4.375475 6.974914 2.726200 5.080739 5.136914 6.154164 5.892041 7.379272 6.810196 4.654112 4.742013 3.760747 4.550410 3.941680 2.842679 2.745291 6.051848 3.726547 2.179262 2.991783 3.487169 1.090833 2.998023 3.140582 3.735462 7.782789 7.289513 8.199756 7.662072 7.300962 6.254911 4.878500 4.200772 4.466870 2.476718 6.387335 6.881092 6.172356 2.529308 3.795838 3.774056 4.320334 1.773044 0.000000 5.677686 8.630009 3.389808 6.828688 6.830142 7.855477 7.571179 9.121553 8.384953 6.274039 6.276290 5.285972 6.285654 5.272636 4.059705 4.088415 7.581907 5.334362 2.150625 4.486821 2.801158 1.093066 4.047606 4.593830 4.678067 9.494372 9.055489 9.932722 9.231718 8.847127 7.721107 6.464242 5.653551 5.614061 3.524533 8.019724 8.368034 7.587402 2.494019 2.608936 3.160018 3.794759 1.775220 1.768082 0.000000 3.613855 8.362785 5.410285 5.184515 5.688378 7.039602 7.250568 7.838372 7.935045 6.412295 6.519629 5.846484 4.711980 6.031782 5.413883 5.342388 7.476643 3.345404 5.023127 2.212256 5.977129 3.559774 1.082493 2.843617 2.158147 7.956632 7.530511 8.856580 8.924401 8.107618 7.685335 5.562059 6.118577 6.398654 5.246649 7.412606 8.491510 7.514569 5.531223 6.105275 5.858667 6.976837 3.312343 3.049579 3.697645 0.000000 4.553602 6.368045 5.105972 2.996153 4.764050 5.690316 5.557147 6.088298 7.049702 4.928599 4.586439 5.161617 3.425146 4.456007 4.701425 5.083560 4.949406 3.040098 5.648880 2.149516 6.662512 4.790401 3.163871 1.094079 4.304297 6.494163 5.408026 6.983627 7.807107 7.439838 7.146676 5.250211 5.791860 4.592496 5.655870 4.668585 6.037118 4.830624 6.330625 7.298136 6.325963 7.388665 4.299053 4.219970 5.597926 3.390298 0.000000 4.454642 5.211785 3.578210 2.631318 4.011081 4.782433 4.343646 5.531002 6.029761 3.408103 3.031975 3.569716 2.901788 2.781798 2.977471 3.405628 3.754562 2.805862 4.307691 2.156678 5.465514 3.783640 3.387484 1.090055 4.439596 6.115874 5.046476 6.331855 6.736123 6.608612 5.959894 4.422296 4.347694 3.124514 4.099431 3.764735 4.804972 3.771154 4.887389 6.208445 5.313235 6.057325 3.557417 3.167449 4.753182 3.759320 1.760540 0.000000 4.692830 6.968484 3.870416 4.081099 5.314142 6.326385 6.045540 7.079933 7.486019 5.040684 4.664430 4.886846 4.145033 4.049415 3.852251 4.346917 5.405616 3.415234 4.135852 2.137703 5.048180 3.154875 2.672523 1.091102 4.002911 7.520981 6.586359 7.961724 8.292572 7.949953 7.320951 5.531656 5.564895 4.160075 4.707294 5.464001 6.457752 5.225272 4.919485 5.602768 4.706162 5.874896 2.549998 2.804393 3.942715 2.528282 1.768334 1.772930 0.000000 2.452014 8.826186 7.036639 5.884543 5.472086 6.934880 7.628649 7.725816 7.446474 7.108913 7.703191 6.318347 4.969738 7.517025 6.757611 6.134320 8.783635 3.544492 6.480442 3.387386 7.625265 5.130999 2.205765 4.738839 1.080608 7.520493 7.697746 8.774583 8.529662 7.293665 7.171478 5.011760 6.127238 8.166455 5.791456 8.592241 9.690577 9.108916 6.575144 7.579185 7.812018 8.558158 5.366388 4.368738 4.971578 2.632059 5.268252 5.465135 4.853788 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:-.5912,3.5141,-.5908;-3.1421,-2.587,-.0174;3.211,-1.8083,-.1131;-1.6858,.4857,1.6666;-2.2413,.8699,-.5081;-3.1475,-.2814,-.6492;-2.436,-1.6287,-.308;-4.38,-.1067,.2537;-3.6053,-.3457,-2.1188;-.9526,-1.7397,-.3265;-.2782,-2.4392,.707;-.1948,-1.1057,-1.3204;-1.5113,1.1132,.6122;1.1128,-2.4276,.7162;1.8563,-1.7635,-.2667;1.1932,-1.1194,-1.315;-1.0001,-3.1272,1.8391;-.4607,2.1474,.5028;4.0709,-.9193,-.8926;.7529,2.142,1.1619;5.4771,-1.4619,-.713;3.9222,.5154,-.4036;1.5715,3.2461,.7694;1.2162,1.1079,2.1476;.9875,4.0655,-.153;-4.8714,.8344,-.0017;-4.1022,-.0866,1.3068;-5.0838,-.9225,.0908;-4.2681,-1.2011,-2.2537;-4.1545,.5655,-2.3682;-2.7645,-.4465,-2.8083;-1.888,1.2527,-1.3746;-.6864,-.589,-2.133;1.6511,-2.9134,1.5221;1.732,-.6114,-2.1015;-1.7846,-2.4918,2.2566;-1.4801,-4.0485,1.5011;-.2992,-3.3796,2.6365;3.7853,-.9998,-1.945;6.1807,-.8559,-1.2887;5.7699,-1.426,.3401;5.5424,-2.4948,-1.0629;4.2229,.5885,.6449;2.8956,.8724,-.4958;4.5646,1.1713,-.9968;2.5662,3.4094,1.1642;.7939,1.2988,3.1387;.9113,.1044,1.8506;2.3036,1.1332,2.233;1.3822,4.9695,-.5942; 0.2568410 0.1895646 0.1316507 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= 1.04D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.12D-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= 730 729 730 730 730 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.20967739050 -1456.20967739 1 1.451003414112e+03 -8.430085055779e+03 3.013397616916e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 3.87D+02 8.36D+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= 7.70D+01 1.32D+00. 150 vectors produced by pass 2 Test12= 5.84D-14 1.00D-09 XBig12= 6.29D-01 7.36D-02. 150 vectors produced by pass 3 Test12= 5.84D-14 1.00D-09 XBig12= 2.06D-03 3.10D-03. 150 vectors produced by pass 4 Test12= 5.84D-14 1.00D-09 XBig12= 5.27D-06 1.13D-04. 125 vectors produced by pass 5 Test12= 5.84D-14 1.00D-09 XBig12= 9.35D-09 6.92D-06. 44 vectors produced by pass 6 Test12= 5.84D-14 1.00D-09 XBig12= 1.40D-11 3.08D-07. 3 vectors produced by pass 7 Test12= 5.84D-14 1.00D-09 XBig12= 2.06D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 922 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 403.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.760 38.423 367.456 17.434 -55.734 361.172 495.342 36.715 379.506 24.614 -69.012 389.157 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT190184.800S 2022-01-11T16:39:55.000 -88.88610 -19.15616 -19.12524 -19.10587 -14.34655 -10.29438 -10.27439 -10.24394 -10.23596 -10.22894 -10.20940 -10.20780 -10.19812 -10.19708 -10.18570 -10.18412 -10.17969 -10.17444 -10.17077 -10.16702 -10.16119 -10.15923 -10.15705 -10.15602 -10.15432 -7.97221 -5.93510 -5.93135 -5.92823 -1.06708 -1.06013 -1.05329 -0.94192 -0.89254 -0.86865 -0.80348 -0.79732 -0.77843 -0.77419 -0.75178 -0.74310 -0.69762 -0.69541 -0.69062 -0.68361 -0.65363 -0.63516 -0.61946 -0.61186 -0.58235 -0.56854 -0.55853 -0.54431 -0.52946 -0.51773 -0.50257 -0.49420 -0.47313 -0.46829 -0.46192 -0.46008 -0.44836 -0.44196 -0.43824 -0.43145 -0.42486 -0.42175 -0.41794 -0.41450 -0.41063 -0.40657 -0.39499 -0.39220 -0.38909 -0.38778 -0.38558 -0.38256 -0.37883 -0.37676 -0.37117 -0.36994 -0.36661 -0.36611 -0.35506 -0.35150 -0.34857 -0.34670 -0.32702 -0.31616 -0.29751 -0.28261 -0.26213 -0.25964 -0.25177 -0.24406 -0.23205 -0.06074 -0.05264 -0.01682 0.00001 0.00401 0.00978 0.01419 0.01606 0.01741 0.01996 0.02923 0.03164 0.03228 0.03795 0.03949 0.04675 0.05026 0.05115 0.05279 0.05559 0.05728 0.06259 0.06647 0.06804 0.07240 0.07351 0.07674 0.07954 0.08440 0.08672 0.08916 0.09405 0.09621 0.09898 0.10323 0.10748 0.10998 0.11361 0.11669 0.11836 0.12069 0.12283 0.12440 0.12977 0.13259 0.13355 0.13708 0.14079 0.14298 0.14644 0.14749 0.15100 0.15308 0.15521 0.15791 0.16155 0.16506 0.16830 0.16956 0.17116 0.17317 0.17787 0.17896 0.18196 0.18439 0.18603 0.18848 0.19005 0.19592 0.19930 0.20118 0.20318 0.20373 0.20608 0.20970 0.21235 0.21435 0.21696 0.21868 0.22067 0.22326 0.22630 0.22791 0.23039 0.23267 0.23580 0.23780 0.23954 0.24154 0.24363 0.24651 0.24913 0.25321 0.25708 0.25923 0.26375 0.26408 0.26501 0.26722 0.27279 0.27574 0.27734 0.27914 0.28074 0.28483 0.28691 0.28977 0.28996 0.29533 0.29943 0.30327 0.30724 0.30962 0.31076 0.31416 0.31714 0.31857 0.32422 0.32502 0.32740 0.33235 0.33504 0.33825 0.33955 0.34159 0.34674 0.34934 0.35241 0.35788 0.36342 0.36495 0.37033 0.37380 0.37732 0.38073 0.38556 0.38876 0.38913 0.39357 0.39462 0.39751 0.40268 0.41578 0.42083 0.42229 0.42564 0.44110 0.44368 0.44679 0.45041 0.45851 0.46432 0.47118 0.47420 0.47712 0.48570 0.49436 0.50798 0.50943 0.51488 0.51882 0.52927 0.53120 0.53549 0.54373 0.54638 0.54750 0.55991 0.56068 0.56402 0.57125 0.57866 0.58150 0.58818 0.59016 0.59656 0.60160 0.60297 0.61036 0.61664 0.62084 0.62404 0.62895 0.63653 0.64267 0.64932 0.65046 0.65682 0.65999 0.66505 0.66644 0.67156 0.67606 0.67699 0.68642 0.68972 0.69204 0.69370 0.69650 0.70150 0.70410 0.71266 0.71486 0.72095 0.72165 0.72430 0.73044 0.73898 0.74166 0.74388 0.74970 0.75343 0.75531 0.75728 0.76069 0.76329 0.76917 0.77603 0.78234 0.78506 0.78841 0.79232 0.79859 0.80114 0.80629 0.81421 0.81512 0.81985 0.82379 0.83270 0.83887 0.84390 0.84597 0.84796 0.86006 0.87983 0.88295 0.89149 0.89821 0.90175 0.91339 0.91570 0.92558 0.93745 0.94298 0.94610 0.95012 0.96787 0.97864 0.98023 0.98951 0.99140 0.99772 1.00699 1.01055 1.01452 1.01579 1.03536 1.03666 1.04269 1.05944 1.06019 1.06765 1.07659 1.08562 1.09086 1.10440 1.10645 1.11426 1.12169 1.13736 1.14417 1.14961 1.16225 1.16817 1.17970 1.18807 1.19364 1.20435 1.21641 1.22231 1.23348 1.25173 1.25603 1.26196 1.27069 1.27898 1.28498 1.29630 1.31122 1.31781 1.32599 1.33112 1.34048 1.35348 1.36807 1.37501 1.38032 1.40616 1.40865 1.41667 1.42971 1.43786 1.44746 1.45325 1.45962 1.46700 1.46972 1.48152 1.49643 1.50438 1.50768 1.51176 1.51438 1.52893 1.53513 1.53663 1.54380 1.54514 1.55635 1.56187 1.56575 1.57117 1.57439 1.58171 1.58347 1.58458 1.59196 1.60301 1.60572 1.61249 1.61890 1.62168 1.62396 1.63491 1.64406 1.64786 1.65741 1.66715 1.67216 1.67414 1.68350 1.68590 1.69332 1.70093 1.70371 1.71396 1.71935 1.72356 1.73111 1.73408 1.74767 1.74909 1.75188 1.75740 1.77365 1.77558 1.78257 1.78991 1.79552 1.80051 1.80778 1.81429 1.82151 1.82396 1.83163 1.83953 1.84666 1.85371 1.86428 1.86786 1.88368 1.89390 1.89719 1.90536 1.91011 1.92086 1.93153 1.94394 1.95125 1.96612 1.97238 1.97592 1.98676 1.99114 2.00064 2.00882 2.01243 2.01592 2.01815 2.03470 2.04372 2.04662 2.05724 2.06627 2.07113 2.07349 2.07995 2.08569 2.09057 2.11184 2.12003 2.12896 2.13642 2.14820 2.15570 2.16690 2.17279 2.18365 2.19076 2.20246 2.20500 2.23010 2.23887 2.24084 2.25360 2.28259 2.29364 2.30279 2.31643 2.32421 2.33630 2.35753 2.37373 2.38034 2.39035 2.39582 2.40179 2.41532 2.44335 2.45343 2.47112 2.47472 2.49268 2.49649 2.49853 2.51440 2.51930 2.52063 2.53193 2.53982 2.54864 2.55812 2.56078 2.56163 2.57715 2.58023 2.58312 2.59041 2.59632 2.60004 2.61355 2.62141 2.63379 2.63644 2.63903 2.65887 2.66352 2.66617 2.68037 2.68724 2.69225 2.70492 2.70778 2.71338 2.72141 2.72683 2.74395 2.74618 2.75876 2.76322 2.76828 2.78379 2.79623 2.80887 2.81227 2.82455 2.82573 2.83159 2.84940 2.85497 2.86142 2.86937 2.87800 2.88627 2.88760 2.90030 2.90272 2.92979 2.94252 2.94761 2.95594 2.96376 2.97721 2.99278 2.99420 3.00176 3.02299 3.02632 3.03804 3.05172 3.07204 3.07581 3.07853 3.09356 3.10872 3.12132 3.14561 3.15383 3.15758 3.17548 3.18831 3.20470 3.21002 3.23180 3.24144 3.25255 3.26796 3.29406 3.32938 3.34082 3.34847 3.36919 3.38087 3.39494 3.42136 3.43222 3.43983 3.48161 3.50617 3.52072 3.57396 3.59279 3.60620 3.62672 3.68547 3.71719 3.78700 3.79755 3.80325 3.81010 3.81512 3.82026 3.82464 3.84048 3.85064 3.85612 3.86198 3.86747 3.88565 3.90938 3.94025 4.01539 4.01789 4.05445 4.08950 4.10612 4.17171 4.18375 4.19861 4.21288 4.29425 4.33921 4.35043 4.36555 4.38913 4.40819 4.84973 4.86507 5.00141 5.11119 5.14645 5.18948 5.27020 5.32227 5.40035 5.74240 5.82366 5.83434 8.02722 17.31201 17.48864 17.53758 23.62841 23.66979 23.76387 23.81624 23.82178 23.87419 23.91184 23.93771 23.97663 23.97977 23.98480 23.99044 23.99586 24.00422 24.00895 24.05212 24.09681 24.11421 24.15574 24.18183 35.62994 49.98342 50.01254 50.05229 189.20477 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 -0.179866 -0.331189 -0.088824 -0.385445 0.087809 0.148877 -0.420342 -0.447335 -0.552972 0.796952 0.018513 -0.447928 -0.173388 -0.326948 -0.107742 -0.136888 -0.478972 0.375825 -0.112606 0.363514 -0.623828 -0.315421 0.042949 -0.781051 -0.422165 0.173174 0.179968 0.177487 0.184328 0.181391 0.179826 0.275848 0.176840 0.155011 0.173929 0.169487 0.191686 0.160908 0.186251 0.171502 0.167856 0.160687 0.168701 0.171611 0.162712 0.167463 0.190589 0.193462 0.160923 0.216828 -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 -0.179866 -0.331189 -0.088824 -0.385445 0.363657 0.148877 -0.420342 0.083294 -0.007428 0.796952 0.018513 -0.271087 -0.173388 -0.171937 -0.107742 0.037040 0.043110 0.375825 0.073645 0.363514 -0.123782 0.187604 0.210412 -0.236077 -0.205337 -0.00000 2.40930034e+00 2.35948865e+00 -2.53040617e+00 4.82759538e+02 3.84227326e+01 3.67456107e+02 1.74341760e+01 -5.57337215e+01 3.61172124e+02 -16.5125 -0.0019 -0.0018 -0.0017 4.6206 10.2140 25.2013 32.8195 46.6211 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 23.2951 32.7388 46.6113 49.7043 58.6549 76.6427 95.3061 100.5379 111.2951 136.2777 146.4285 167.4995 174.5908 178.9422 195.0538 209.5846 216.6403 221.0189 228.8009 237.0575 247.3032 263.0298 270.6182 276.7739 279.8007 313.4681 336.0619 365.4312 372.4642 389.0460 404.0272 415.7664 429.6499 440.5887 467.3457 472.1623 487.6775 501.9933 534.5225 554.0511 556.6171 569.6850 612.8277 617.4530 636.3789 672.2526 694.0459 725.3096 732.9521 750.3135 773.2734 783.3588 811.8187 822.5589 842.6025 845.9790 881.0247 884.9201 905.3192 910.2703 944.9294 949.6302 958.4995 960.0210 967.1103 989.1268 998.4830 1003.2746 1038.3846 1041.3731 1043.6951 1054.3538 1055.6351 1096.5688 1118.5746 1138.0277 1138.9857 1158.3229 1173.9758 1195.1002 1206.2073 1218.4304 1228.4040 1247.7419 1250.1626 1268.5499 1298.8313 1323.4571 1328.9144 1364.3599 1385.4052 1391.9685 1395.8440 1405.3087 1406.0474 1408.7940 1411.6257 1415.4636 1440.2572 1444.8504 1468.9474 1469.6484 1469.9079 1471.0366 1471.2999 1476.2290 1479.3897 1481.7516 1483.7760 1487.1226 1490.1275 1497.3137 1519.8114 1528.9478 1571.1319 1584.3301 1624.3294 1635.3823 1671.7613 3030.9732 3036.0832 3037.2261 3038.4629 3041.3540 3051.2565 3053.0388 3095.6824 3097.0202 3099.2293 3105.1154 3109.3432 3111.3343 3112.1960 3119.3616 3123.7059 3129.2487 3129.7586 3141.2254 3179.4955 3201.5850 3205.8528 3222.3219 3239.8929 3581.0436 5.9761 4.6068 3.8180 4.0065 3.9452 3.8886 3.6440 4.6293 4.6229 1.7031 2.5185 3.6822 1.8147 1.5908 1.9433 1.9491 2.8136 3.5510 1.0515 4.0923 1.9957 2.4119 1.3014 3.3346 1.3255 3.0285 4.2663 4.5744 3.3549 3.3631 5.0661 4.4556 3.7797 3.2977 3.0978 2.8183 5.1850 3.3581 3.3175 1.7647 3.6117 4.4326 3.3559 3.3027 3.6697 5.0853 4.4122 1.4871 3.8033 5.4893 5.1024 5.3366 4.6918 3.4672 2.5989 1.9925 3.3855 1.5716 1.2963 2.8126 2.8389 1.3595 1.6511 1.2718 2.1998 2.4049 2.5595 1.4095 1.5789 1.6750 1.5289 1.5727 1.5622 1.5362 1.9224 1.9896 2.2134 2.0690 2.8941 1.9241 2.0947 1.7583 3.0104 1.7684 3.6876 3.4932 3.1850 2.0891 3.1194 1.2708 1.2068 2.6176 1.2145 1.2797 1.3122 1.2605 1.2554 1.2107 2.1607 3.0247 1.1227 1.0706 1.1001 1.0781 1.0660 1.0444 1.0592 1.2451 1.2046 1.0785 1.0568 1.0570 2.3234 2.0387 5.5125 5.3352 6.3234 5.7914 11.3149 1.0354 1.0374 1.0406 1.0359 1.0351 1.0848 1.0361 1.1007 1.0955 1.1025 1.1024 1.1022 1.1034 1.1035 1.1010 1.1022 1.1026 1.1022 1.1035 1.0912 1.0919 1.0882 1.0945 1.0986 1.0790 0.0019 0.0029 0.0049 0.0058 0.0080 0.0135 0.0195 0.0276 0.0337 0.0186 0.0318 0.0609 0.0326 0.0300 0.0436 0.0504 0.0778 0.1022 0.0324 0.1355 0.0719 0.0983 0.0562 0.1505 0.0611 0.1753 0.2839 0.3599 0.2742 0.2999 0.4872 0.4538 0.4111 0.3772 0.3986 0.3702 0.7266 0.4986 0.5585 0.3192 0.6593 0.8476 0.7426 0.7419 0.8756 1.3540 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isofetamid CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 2509.5267348524 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 -0.0665114843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.637671 0.000000 6.558400 6.401365 0.000000 3.932585 3.794453 5.692826 0.000000 3.117924 3.605858 6.087448 2.277250 0.000000 4.576420 2.390613 6.561257 2.843924 1.471899 0.000000 5.470971 1.225274 5.653201 2.988715 2.514175 1.561448 0.000000 5.308266 2.785300 7.788029 3.099338 2.471403 1.537727 2.532066 0.000000 5.130024 3.107065 7.254218 4.324922 2.435600 1.540613 2.508493 2.507210 0.000000 5.272862 2.367912 4.169702 3.076134 2.916154 2.654896 1.487581 3.840605 3.491693 0.000000 6.101173 2.957754 3.639444 3.384839 4.034964 3.837793 2.518535 4.740348 4.841225 1.418598 0.000000 4.693749 3.546611 3.681150 3.698280 2.958173 3.138235 2.514218 4.581623 3.584159 1.401447 2.428109 0.000000 2.838652 4.092352 5.600182 1.239354 1.359175 2.492621 3.036450 3.137799 3.737847 3.054978 3.761603 3.223596 0.000000 6.317816 4.320609 2.339601 4.149968 4.860302 4.961939 3.778998 5.980901 5.884854 2.413812 1.391109 2.757686 4.408412 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8.705252 7.925145 9.996618 9.258016 6.447308 6.007909 5.715421 7.564723 4.692737 3.660651 4.339501 7.158243 7.054233 1.517885 6.230664 0.000000 5.421974 7.725105 2.447330 5.977925 6.174581 7.118689 6.710592 8.351317 7.768236 5.371706 5.254177 4.518592 5.559877 4.219847 3.078957 3.309136 6.521260 4.763894 1.522980 3.891172 2.534338 0.000000 2.568945 7.540683 5.386441 4.362879 4.670810 6.060108 6.401923 6.850340 6.931237 5.694842 5.979005 5.140531 3.752034 5.692410 5.123576 4.852391 6.955302 2.325520 5.134177 1.429391 6.294121 3.789271 0.000000 4.068798 6.110148 4.194611 3.006624 4.366250 5.366006 5.182397 6.031493 6.600118 4.351378 4.109858 4.349457 3.129971 3.815668 3.805787 4.117187 4.789912 2.568630 4.637006 1.501858 5.739535 3.765947 2.568536 0.000000 1.728572 7.831125 6.280651 4.824093 4.556643 6.019917 6.645874 6.810388 6.664537 6.123278 6.682262 5.431488 3.942730 6.552116 5.894462 5.317467 7.723537 2.491188 5.907815 2.341693 7.142925 4.612852 1.365024 3.753919 0.000000 5.084131 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8.060490 4.730881 2.685688 2.164815 3.465931 2.716113 1.092756 4.442357 5.788896 4.423794 4.021161 6.798285 6.780125 5.704924 6.425582 4.938617 8.487602 6.247429 9.980851 8.312350 7.058223 7.037874 6.602849 2.487301 3.732780 3.020700 1.773913 0.000000 5.032556 3.537409 6.695188 4.696510 2.701330 2.199025 2.785162 3.478628 1.091953 3.333822 4.744479 3.041676 3.962704 5.601799 5.435602 4.283256 5.647801 4.795762 7.114517 5.902128 8.564176 7.170738 6.725823 6.543933 6.440961 3.735806 4.341921 3.743030 1.771320 1.774748 0.000000 2.722116 4.261190 6.079587 3.142943 1.010971 2.113271 3.120975 3.272445 2.461213 3.305761 4.533768 2.903755 2.027005 5.188514 4.934041 3.889016 5.504527 2.522389 6.360718 3.768194 7.877272 5.936748 4.532008 4.697127 4.203878 3.310648 3.726347 4.134217 3.529657 2.568383 2.389760 0.000000 4.384317 3.807670 4.555919 4.073149 2.680721 2.890265 2.733653 4.423976 2.929035 2.158345 3.414064 1.081192 3.333792 3.838662 3.365651 2.117383 4.724280 3.806068 4.927408 4.515108 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6.029308 5.549456 5.217050 4.908732 3.538632 5.907273 0.000000 7.896793 2.684061 5.443412 4.541905 5.367278 4.647110 3.168900 5.050144 5.597417 2.991478 2.159821 4.274693 5.237849 3.157010 4.413337 4.863778 1.092498 6.358134 6.806953 6.589712 7.745623 7.324013 7.940988 5.854653 8.640697 6.132103 4.755037 4.974731 5.475327 6.588894 5.761516 6.044757 5.079875 3.330671 5.925346 1.756999 0.000000 7.617360 3.969024 4.727754 4.219458 5.631984 5.339260 4.037476 5.748265 6.538160 3.449041 2.146557 4.564950 5.074728 2.566718 3.960660 4.790650 1.091213 5.926834 6.132338 5.811213 6.947143 6.498744 7.133449 4.761702 8.053959 6.754493 5.203338 5.950638 6.664209 7.448131 6.657821 6.330224 5.539488 2.294181 5.851302 1.771727 1.769457 0.000000 6.431421 7.363704 2.083109 6.721877 6.471582 7.089446 6.463758 8.503211 7.421533 5.061181 5.061409 4.030270 6.249737 4.032730 2.668579 2.670303 6.461129 5.824588 1.093479 5.359105 2.143207 2.165739 5.504289 5.271909 6.057761 9.059829 8.580270 9.100131 8.061832 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0.000000 5.677686 8.630009 3.389808 6.828688 6.830142 7.855477 7.571179 9.121553 8.384953 6.274039 6.276290 5.285972 6.285654 5.272636 4.059705 4.088415 7.581907 5.334362 2.150625 4.486821 2.801158 1.093066 4.047606 4.593830 4.678067 9.494372 9.055489 9.932722 9.231718 8.847127 7.721107 6.464242 5.653551 5.614061 3.524533 8.019724 8.368034 7.587402 2.494019 2.608936 3.160018 3.794759 1.775220 1.768082 0.000000 3.613855 8.362785 5.410285 5.184515 5.688378 7.039602 7.250568 7.838372 7.935045 6.412295 6.519629 5.846484 4.711980 6.031782 5.413883 5.342388 7.476643 3.345404 5.023127 2.212256 5.977129 3.559774 1.082493 2.843617 2.158147 7.956632 7.530511 8.856580 8.924401 8.107618 7.685335 5.562059 6.118577 6.398654 5.246649 7.412606 8.491510 7.514569 5.531223 6.105275 5.858667 6.976837 3.312343 3.049579 3.697645 0.000000 4.553602 6.368045 5.105972 2.996153 4.764050 5.690316 5.557147 6.088298 7.049702 4.928599 4.586439 5.161617 3.425146 4.456007 4.701425 5.083560 4.949406 3.040098 5.648880 2.149516 6.662512 4.790401 3.163871 1.094079 4.304297 6.494163 5.408026 6.983627 7.807107 7.439838 7.146676 5.250211 5.791860 4.592496 5.655870 4.668585 6.037118 4.830624 6.330625 7.298136 6.325963 7.388665 4.299053 4.219970 5.597926 3.390298 0.000000 4.454642 5.211785 3.578210 2.631318 4.011081 4.782433 4.343646 5.531002 6.029761 3.408103 3.031975 3.569716 2.901788 2.781798 2.977471 3.405628 3.754562 2.805862 4.307691 2.156678 5.465514 3.783640 3.387484 1.090055 4.439596 6.115874 5.046476 6.331855 6.736123 6.608612 5.959894 4.422296 4.347694 3.124514 4.099431 3.764735 4.804972 3.771154 4.887389 6.208445 5.313235 6.057325 3.557417 3.167449 4.753182 3.759320 1.760540 0.000000 4.692830 6.968484 3.870416 4.081099 5.314142 6.326385 6.045540 7.079933 7.486019 5.040684 4.664430 4.886846 4.145033 4.049415 3.852251 4.346917 5.405616 3.415234 4.135852 2.137703 5.048180 3.154875 2.672523 1.091102 4.002911 7.520981 6.586359 7.961724 8.292572 7.949953 7.320951 5.531656 5.564895 4.160075 4.707294 5.464001 6.457752 5.225272 4.919485 5.602768 4.706162 5.874896 2.549998 2.804393 3.942715 2.528282 1.768334 1.772930 0.000000 2.452014 8.826186 7.036639 5.884543 5.472086 6.934880 7.628649 7.725816 7.446474 7.108913 7.703191 6.318347 4.969738 7.517025 6.757611 6.134320 8.783635 3.544492 6.480442 3.387386 7.625265 5.130999 2.205765 4.738839 1.080608 7.520493 7.697746 8.774583 8.529662 7.293665 7.171478 5.011760 6.127238 8.166455 5.791456 8.592241 9.690577 9.108916 6.575144 7.579185 7.812018 8.558158 5.366388 4.368738 4.971578 2.632059 5.268252 5.465135 4.853788 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:-.5912,3.5141,-.5908;-3.1421,-2.587,-.0174;3.211,-1.8083,-.1131;-1.6858,.4857,1.6666;-2.2413,.8699,-.5081;-3.1475,-.2814,-.6492;-2.436,-1.6287,-.308;-4.38,-.1067,.2537;-3.6053,-.3457,-2.1188;-.9526,-1.7397,-.3265;-.2782,-2.4392,.707;-.1948,-1.1057,-1.3204;-1.5113,1.1132,.6122;1.1128,-2.4276,.7162;1.8563,-1.7635,-.2667;1.1932,-1.1194,-1.315;-1.0001,-3.1272,1.8391;-.4607,2.1474,.5028;4.0709,-.9193,-.8926;.7529,2.142,1.1619;5.4771,-1.4619,-.713;3.9222,.5154,-.4036;1.5715,3.2461,.7694;1.2162,1.1079,2.1476;.9875,4.0655,-.153;-4.8714,.8344,-.0017;-4.1022,-.0866,1.3068;-5.0838,-.9225,.0908;-4.2681,-1.2011,-2.2537;-4.1545,.5655,-2.3682;-2.7645,-.4465,-2.8083;-1.888,1.2527,-1.3746;-.6864,-.589,-2.133;1.6511,-2.9134,1.5221;1.732,-.6114,-2.1015;-1.7846,-2.4918,2.2566;-1.4801,-4.0485,1.5011;-.2992,-3.3796,2.6365;3.7853,-.9998,-1.945;6.1807,-.8559,-1.2887;5.7699,-1.426,.3401;5.5424,-2.4948,-1.0629;4.2229,.5885,.6449;2.8956,.8724,-.4958;4.5646,1.1713,-.9968;2.5662,3.4094,1.1642;.7939,1.2988,3.1387;.9113,.1044,1.8506;2.3036,1.1332,2.233;1.3822,4.9695,-.5942; 0.2568410 0.1895646 0.1316507 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= 1.04D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.12D-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= 724 724 724 724 724 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.20967739060 -1456.20967739042 0.000000000182 -1456.20967739 2 1.451003414740e+03 -8.430085055812e+03 3.013397616321e+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. PT2335.400S 2022-01-11T16:41:37.000 -88.88610 -19.15616 -19.12524 -19.10587 -14.34655 -10.29438 -10.27439 -10.24394 -10.23596 -10.22894 -10.20940 -10.20780 -10.19812 -10.19708 -10.18570 -10.18412 -10.17969 -10.17444 -10.17077 -10.16702 -10.16119 -10.15923 -10.15705 -10.15602 -10.15432 -7.97221 -5.93510 -5.93135 -5.92823 -1.06708 -1.06013 -1.05329 -0.94192 -0.89254 -0.86865 -0.80348 -0.79732 -0.77843 -0.77419 -0.75178 -0.74310 -0.69762 -0.69541 -0.69062 -0.68361 -0.65363 -0.63516 -0.61946 -0.61186 -0.58235 -0.56854 -0.55853 -0.54431 -0.52946 -0.51773 -0.50257 -0.49420 -0.47313 -0.46829 -0.46192 -0.46008 -0.44836 -0.44196 -0.43824 -0.43145 -0.42486 -0.42175 -0.41794 -0.41450 -0.41063 -0.40657 -0.39499 -0.39220 -0.38909 -0.38778 -0.38558 -0.38256 -0.37883 -0.37676 -0.37117 -0.36994 -0.36661 -0.36611 -0.35506 -0.35150 -0.34857 -0.34670 -0.32702 -0.31616 -0.29751 -0.28261 -0.26213 -0.25964 -0.25177 -0.24406 -0.23205 -0.06074 -0.05264 -0.01682 0.00001 0.00401 0.00978 0.01419 0.01606 0.01741 0.01996 0.02923 0.03164 0.03228 0.03795 0.03949 0.04675 0.05026 0.05115 0.05279 0.05559 0.05728 0.06259 0.06647 0.06804 0.07240 0.07351 0.07674 0.07954 0.08440 0.08672 0.08916 0.09405 0.09621 0.09898 0.10323 0.10748 0.10998 0.11361 0.11669 0.11836 0.12069 0.12283 0.12440 0.12977 0.13259 0.13355 0.13708 0.14079 0.14298 0.14644 0.14749 0.15100 0.15308 0.15521 0.15791 0.16155 0.16506 0.16830 0.16956 0.17116 0.17317 0.17787 0.17896 0.18196 0.18439 0.18603 0.18848 0.19005 0.19592 0.19930 0.20118 0.20318 0.20373 0.20608 0.20970 0.21235 0.21435 0.21696 0.21868 0.22067 0.22326 0.22630 0.22791 0.23039 0.23267 0.23580 0.23780 0.23954 0.24154 0.24363 0.24651 0.24913 0.25321 0.25708 0.25923 0.26375 0.26408 0.26501 0.26722 0.27279 0.27574 0.27734 0.27914 0.28074 0.28483 0.28691 0.28977 0.28996 0.29533 0.29943 0.30327 0.30723 0.30962 0.31076 0.31416 0.31714 0.31857 0.32422 0.32502 0.32740 0.33235 0.33504 0.33825 0.33955 0.34159 0.34674 0.34934 0.35241 0.35788 0.36342 0.36495 0.37033 0.37380 0.37732 0.38073 0.38556 0.38876 0.38913 0.39357 0.39462 0.39751 0.40268 0.41578 0.42083 0.42229 0.42564 0.44110 0.44368 0.44679 0.45041 0.45851 0.46432 0.47118 0.47420 0.47712 0.48570 0.49436 0.50798 0.50943 0.51488 0.51882 0.52927 0.53120 0.53549 0.54373 0.54638 0.54750 0.55991 0.56068 0.56402 0.57125 0.57866 0.58150 0.58818 0.59016 0.59656 0.60160 0.60297 0.61036 0.61664 0.62084 0.62404 0.62895 0.63653 0.64267 0.64932 0.65046 0.65682 0.65999 0.66505 0.66644 0.67156 0.67606 0.67699 0.68642 0.68972 0.69204 0.69370 0.69650 0.70150 0.70410 0.71266 0.71486 0.72095 0.72165 0.72430 0.73044 0.73898 0.74166 0.74388 0.74970 0.75343 0.75531 0.75728 0.76069 0.76329 0.76917 0.77603 0.78234 0.78506 0.78841 0.79232 0.79859 0.80114 0.80629 0.81421 0.81512 0.81985 0.82379 0.83270 0.83887 0.84390 0.84597 0.84796 0.86006 0.87983 0.88295 0.89149 0.89821 0.90175 0.91339 0.91570 0.92558 0.93745 0.94298 0.94610 0.95012 0.96787 0.97864 0.98023 0.98951 0.99140 0.99772 1.00699 1.01055 1.01452 1.01579 1.03536 1.03666 1.04269 1.05944 1.06019 1.06765 1.07659 1.08562 1.09086 1.10440 1.10645 1.11426 1.12169 1.13736 1.14417 1.14961 1.16225 1.16817 1.17970 1.18807 1.19364 1.20435 1.21641 1.22231 1.23348 1.25173 1.25603 1.26196 1.27069 1.27898 1.28498 1.29630 1.31122 1.31781 1.32599 1.33112 1.34048 1.35348 1.36807 1.37501 1.38032 1.40616 1.40865 1.41667 1.42971 1.43786 1.44746 1.45325 1.45962 1.46700 1.46972 1.48152 1.49643 1.50438 1.50768 1.51176 1.51438 1.52893 1.53513 1.53663 1.54380 1.54514 1.55635 1.56187 1.56575 1.57117 1.57439 1.58171 1.58347 1.58458 1.59196 1.60301 1.60572 1.61249 1.61890 1.62168 1.62396 1.63491 1.64406 1.64786 1.65741 1.66715 1.67216 1.67414 1.68350 1.68590 1.69332 1.70093 1.70371 1.71396 1.71935 1.72356 1.73111 1.73408 1.74767 1.74909 1.75188 1.75740 1.77365 1.77558 1.78257 1.78991 1.79552 1.80051 1.80778 1.81429 1.82151 1.82396 1.83163 1.83953 1.84666 1.85371 1.86428 1.86786 1.88368 1.89390 1.89719 1.90536 1.91011 1.92086 1.93153 1.94394 1.95125 1.96612 1.97238 1.97592 1.98676 1.99114 2.00064 2.00882 2.01243 2.01592 2.01815 2.03470 2.04372 2.04662 2.05724 2.06627 2.07113 2.07349 2.07995 2.08569 2.09057 2.11184 2.12003 2.12896 2.13642 2.14820 2.15570 2.16690 2.17279 2.18365 2.19076 2.20246 2.20500 2.23010 2.23887 2.24084 2.25360 2.28259 2.29364 2.30279 2.31643 2.32421 2.33630 2.35753 2.37373 2.38034 2.39035 2.39582 2.40179 2.41532 2.44335 2.45343 2.47112 2.47472 2.49268 2.49649 2.49853 2.51440 2.51930 2.52063 2.53193 2.53982 2.54864 2.55812 2.56078 2.56163 2.57715 2.58023 2.58312 2.59041 2.59632 2.60004 2.61355 2.62141 2.63379 2.63644 2.63903 2.65887 2.66352 2.66617 2.68037 2.68724 2.69225 2.70492 2.70778 2.71338 2.72141 2.72683 2.74395 2.74618 2.75876 2.76322 2.76828 2.78379 2.79623 2.80887 2.81227 2.82455 2.82573 2.83159 2.84940 2.85497 2.86142 2.86937 2.87800 2.88627 2.88760 2.90030 2.90272 2.92979 2.94252 2.94761 2.95594 2.96376 2.97721 2.99278 2.99420 3.00176 3.02299 3.02632 3.03804 3.05172 3.07204 3.07581 3.07853 3.09356 3.10872 3.12132 3.14561 3.15383 3.15758 3.17548 3.18831 3.20470 3.21002 3.23180 3.24144 3.25255 3.26796 3.29406 3.32938 3.34082 3.34847 3.36919 3.38087 3.39494 3.42136 3.43222 3.43983 3.48161 3.50617 3.52072 3.57396 3.59279 3.60620 3.62672 3.68547 3.71719 3.78700 3.79755 3.80325 3.81010 3.81512 3.82026 3.82464 3.84048 3.85064 3.85612 3.86198 3.86747 3.88565 3.90938 3.94025 4.01539 4.01789 4.05445 4.08950 4.10612 4.17171 4.18375 4.19861 4.21288 4.29425 4.33921 4.35043 4.36555 4.38913 4.40819 4.84973 4.86507 5.00141 5.11119 5.14645 5.18948 5.27020 5.32227 5.40035 5.74240 5.82366 5.83434 8.02722 17.31201 17.48864 17.53758 23.62841 23.66979 23.76387 23.81624 23.82178 23.87419 23.91184 23.93771 23.97663 23.97977 23.98480 23.99044 23.99586 24.00422 24.00895 24.05212 24.09681 24.11421 24.15574 24.18183 35.62994 49.98342 50.01254 50.05229 189.20477 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 -0.179866 -0.331189 -0.088824 -0.385445 0.087809 0.148877 -0.420342 -0.447335 -0.552972 0.796952 0.018513 -0.447928 -0.173388 -0.326948 -0.107742 -0.136888 -0.478972 0.375825 -0.112606 0.363514 -0.623828 -0.315421 0.042949 -0.781051 -0.422165 0.173174 0.179968 0.177487 0.184328 0.181391 0.179826 0.275848 0.176840 0.155011 0.173929 0.169487 0.191686 0.160908 0.186251 0.171502 0.167856 0.160687 0.168701 0.171611 0.162712 0.167463 0.190589 0.193462 0.160923 0.216828 -0.00000 6.1238 5.9972 -6.4317 10.7161 -148.2249 -164.4727 -152.2949 -2.0230 8.9079 -6.0295 6.7726 -9.4752 2.7026 -2.0230 8.9079 -6.0295 76.4607 78.7543 -23.0508 55.7392 62.7320 -52.2574 11.8450 -10.1314 -2.8826 8.9416 -6050.2431 -4179.7138 -1297.7315 -93.7799 -12.8231 44.1935 -140.7167 36.9230 -26.5985 -1900.8704 -1212.3747 -921.0584 26.5933 3.0599 2.5215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS3 APULGAR 2022-01-11T00:00:00.000 0 Wavefunction isofetamid CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1456.2096774 RMSD=2.626e-09 Dipole=2.6123205,-1.4861258,2.9567016 Quadrupole=4.788768,-8.2481164,3.4593484,1.7043525,-6.4716489,-3.0782325 PG=C01 [X(C20H25N1O3S1)] 0 -0.1958536692 -3.4275252834 1.2631464778 0 -3.4333255825 2.076781256 -0.5479473944 0 2.9634644662 2.1010672408 -0.3071977991 0 -1.587799778 -1.0782024034 -1.5667644562 0 -2.1433918463 -1.0733148993 0.6416652551 0 -3.1817253574 -0.0345931182 0.5446764627 0 -2.6261106318 1.2898581709 -0.0678922741 0 -4.3642833985 -0.5366313595 -0.3003783773 0 -3.6769983222 0.273596877 1.9705841651 0 -1.1669690792 1.5792401688 -0.0756242804 0 -0.5563130066 2.128254073 -1.2323878469 0 -0.3624807097 1.2572578004 1.0258206245 0 -1.3646405585 -1.4513612602 -0.4061821277 0 0.8262757678 2.2816916905 -1.2418263034 0 1.6202569895 1.9266631496 -0.1448733428 0 1.0140270877 1.4358266895 1.0148522631 0 -1.3283292299 2.4785866183 -2.4803195624 0 -0.2023510258 -2.3078295857 -0.0885064455 0 3.9040898606 1.499841892 0.6366761185 0 1.016773318 -2.2919540743 -0.7371520689 0 5.2403614373 2.158705124 0.3464134982 0 3.9363447157 -0.011757679 0.4536577753 0 1.9505376849 -3.1862268008 -0.1276293115 0 1.3773358715 -1.4333924914 -1.9154741579 0 1.4462451953 -3.8635827883 0.944829199 0 -4.7472602849 -1.4574733707 0.1442266264 0 -4.06228341 -0.7381872879 -1.3273461191 0 -5.1627333368 0.2049489733 -0.3073626061 0 -4.4387352267 1.0528038888 1.9279841648 0 -4.1207185615 -0.6263939961 2.4033017598 0 -2.8697963887 0.613257262 2.6228245525 0 -1.7672075937 -1.2256893461 1.5675861705 0 -0.8080986314 0.8625622723 1.9283813686 0 1.3217849742 2.6534042401 -2.1315684348 0 1.5909244308 1.167717527 1.8879389596 0 -2.0230035024 1.6819404403 -2.7565175417 0 -1.9209030946 3.3853221799 -2.3380548937 0 -0.6441732321 2.6447647558 -3.3140232403 0 3.5873111257 1.7590607501 1.6506552904 0 5.9972443722 1.7720577338 1.0329882373 0 5.5591859009 1.9435900416 -0.6773750799 0 5.1757363668 3.2415392708 0.4761400589 0 4.2672985323 -0.2612291207 -0.5580096079 0 2.9570669937 -0.4628179519 0.6194197275 0 4.6379410131 -0.4507082329 1.1677155158 0 2.9661621586 -3.3063800168 -0.4823979353 0 1.0029979669 -1.8720896504 -2.8452185327 0 0.9498241138 -0.4342631687 -1.8306609043 0 2.4618668253 -1.3451068014 -1.9961038909 0 1.9344780528 -4.6043316683 1.5617847224 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.1959,-3.4275,1.2631;-3.4333,2.0768,-.5479;2.9635,2.1011,-.3072;-1.5878,-1.0782,-1.5668;-2.1434,-1.0733,.6417;-3.1817,-.0346,.5447;-2.6261,1.2899,-.0679;-4.3643,-.5366,-.3004;-3.677,.2736,1.9706;-1.167,1.5792,-.0756;-.5563,2.1283,-1.2324;-.3625,1.2573,1.0258;-1.3646,-1.4514,-.4062;.8263,2.2817,-1.2418;1.6203,1.9267,-.1449;1.014,1.4358,1.0149;-1.3283,2.4786,-2.4803;-.2024,-2.3078,-.0885;3.9041,1.4998,.6367;1.0168,-2.292,-.7372;5.2404,2.1587,.3464;3.9363,-.0118,.4537;1.9505,-3.1862,-.1276;1.3773,-1.4334,-1.9155;1.4462,-3.8636,.9448;-4.7473,-1.4575,.1442;-4.0623,-.7382,-1.3273;-5.1627,.2049,-.3074;-4.4387,1.0528,1.928;-4.1207,-.6264,2.4033;-2.8698,.6133,2.6228;-1.7672,-1.2257,1.5676;-.8081,.8626,1.9284;1.3218,2.6534,-2.1316;1.5909,1.1677,1.8879;-2.023,1.6819,-2.7565;-1.9209,3.3853,-2.3381;-.6442,2.6448,-3.314;3.5873,1.7591,1.6507;5.9972,1.7721,1.033;5.5592,1.9436,-.6774;5.1757,3.2415,.4761;4.2673,-.2612,-.558;2.9571,-.4628,.6194;4.6379,-.4507,1.1677;2.9662,-3.3064,-.4824;1.003,-1.8721,-2.8452;.9498,-.4343,-1.8307;2.4619,-1.3451,-1.9961;1.9345,-4.6043,1.5618; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum isofetamid CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 2509.5267348524 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 -0.0665114843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.637671 0.000000 6.558400 6.401365 0.000000 3.932585 3.794453 5.692826 0.000000 3.117924 3.605858 6.087448 2.277250 0.000000 4.576420 2.390613 6.561257 2.843924 1.471899 0.000000 5.470971 1.225274 5.653201 2.988715 2.514175 1.561448 0.000000 5.308266 2.785300 7.788029 3.099338 2.471403 1.537727 2.532066 0.000000 5.130024 3.107065 7.254218 4.324922 2.435600 1.540613 2.508493 2.507210 0.000000 5.272862 2.367912 4.169702 3.076134 2.916154 2.654896 1.487581 3.840605 3.491693 0.000000 6.101173 2.957754 3.639444 3.384839 4.034964 3.837793 2.518535 4.740348 4.841225 1.418598 0.000000 4.693749 3.546611 3.681150 3.698280 2.958173 3.138235 2.514218 4.581623 3.584159 1.401447 2.428109 0.000000 2.838652 4.092352 5.600182 1.239354 1.359175 2.492621 3.036450 3.137799 3.737847 3.054978 3.761603 3.223596 0.000000 6.317816 4.320609 2.339601 4.149968 4.860302 4.961939 3.778998 5.980901 5.884854 2.413812 1.391109 2.757686 4.408412 0.000000 5.826501 5.071854 1.364175 4.619807 4.876840 5.232690 4.294541 6.473540 5.938746 2.809649 2.441472 2.397890 4.515412 1.399913 0.000000 5.017734 4.757322 2.447584 4.444614 4.050229 4.470742 3.800559 5.877639 4.926451 2.442632 2.827634 1.388085 4.001656 2.417299 1.397640 0.000000 7.083657 2.885571 4.825399 3.681393 4.798658 4.347614 2.986154 4.802156 5.494431 2.572435 1.508667 3.836343 4.443856 2.492981 3.801722 4.334767 0.000000 1.755200 5.465811 5.432180 2.369957 2.413466 3.800684 4.338017 4.528103 4.793411 4.004993 4.594844 3.738611 1.478301 4.842719 4.610424 4.088024 5.467941 0.000000 6.440571 7.454788 1.461898 6.454635 6.572153 7.250637 6.571456 8.566872 7.794606 5.121456 4.876833 4.291143 6.128350 3.689580 2.451303 2.915404 6.168615 5.646867 0.000000 2.600227 6.238992 4.824220 2.990861 3.656892 4.936208 5.152465 5.676945 5.995447 4.493606 4.717849 4.196108 2.547012 4.605347 4.302525 4.118965 5.594300 1.381035 4.960012 0.000000 7.848491 8.720060 2.369555 7.794973 8.065540 8.705252 7.925145 9.996618 9.258016 6.447308 6.007909 5.715421 7.564723 4.692737 3.660651 4.339501 7.158243 7.054233 1.517885 6.230664 0.000000 5.421974 7.725105 2.447330 5.977925 6.174581 7.118689 6.710592 8.351317 7.768236 5.371706 5.254177 4.518592 5.559877 4.219847 3.078957 3.309136 6.521260 4.763894 1.522980 3.891172 2.534338 0.000000 2.568945 7.540683 5.386441 4.362879 4.670810 6.060108 6.401923 6.850340 6.931237 5.694842 5.979005 5.140531 3.752034 5.692410 5.123576 4.852391 6.955302 2.325520 5.134177 1.429391 6.294121 3.789271 0.000000 4.068798 6.110148 4.194611 3.006624 4.366250 5.366006 5.182397 6.031493 6.600118 4.351378 4.109858 4.349457 3.129971 3.815668 3.805787 4.117187 4.789912 2.568630 4.637006 1.501858 5.739535 3.765947 2.568536 0.000000 1.728572 7.831125 6.280651 4.824093 4.556643 6.019917 6.645874 6.810388 6.664537 6.123278 6.682262 5.431488 3.942730 6.552116 5.894462 5.317467 7.723537 2.491188 5.907815 2.341693 7.142925 4.612852 1.365024 3.753919 0.000000 5.084131 3.833599 8.504250 3.612967 2.678648 2.153102 3.477370 1.091923 2.734529 4.699835 5.684765 5.231947 3.427113 6.853233 7.216733 6.505506 5.836943 4.629630 9.156095 5.890439 10.624039 8.808566 6.922643 6.461705 6.692521 0.000000 5.375172 2.987825 7.646123 2.509183 2.769740 2.185153 2.785998 1.089262 3.471094 3.914093 4.529606 4.817441 2.938441 5.746738 6.386778 5.998430 4.376241 4.347135 8.504661 5.344094 9.885983 8.226647 6.601987 5.515312 6.728653 1.775413 0.000000 6.350690 2.559783 8.344481 4.001590 3.413361 2.169734 2.769265 1.089730 2.720508 4.231845 5.076798 5.091872 4.144712 6.407364 6.999976 6.435502 4.959216 5.564831 9.207347 6.678738 10.605139 9.133419 7.882322 6.931283 7.861268 1.772061 1.772248 0.000000 6.206239 2.861750 7.803041 4.988215 3.382839 2.162417 2.706534 2.738147 1.090514 3.872472 5.120327 4.179898 4.601004 6.267233 6.463107 5.541943 5.580378 5.771225 8.453996 6.932022 9.869615 8.570233 7.938371 7.401353 7.731135 3.094910 3.734507 2.497960 0.000000 4.954882 4.060731 8.060490 4.730881 2.685688 2.164815 3.465931 2.716113 1.092756 4.442357 5.788896 4.423794 4.021161 6.798285 6.780125 5.704924 6.425582 4.938617 8.487602 6.247429 9.980851 8.312350 7.058223 7.037874 6.602849 2.487301 3.732780 3.020700 1.773913 0.000000 5.032556 3.537409 6.695188 4.696510 2.701330 2.199025 2.785162 3.478628 1.091953 3.333822 4.744479 3.041676 3.962704 5.601799 5.435602 4.283256 5.647801 4.795762 7.114517 5.902128 8.564176 7.170738 6.725823 6.543933 6.440961 3.735806 4.341921 3.743030 1.771320 1.774748 0.000000 2.722116 4.261190 6.079587 3.142943 1.010971 2.113271 3.120975 3.272445 2.461213 3.305761 4.533768 2.903755 2.027005 5.188514 4.934041 3.889016 5.504527 2.522389 6.360718 3.768194 7.877272 5.936748 4.532008 4.697127 4.203878 3.310648 3.726347 4.134217 3.529657 2.568383 2.389760 0.000000 4.384317 3.807670 4.555919 4.073149 2.680721 2.890265 2.733653 4.423976 2.929035 2.158345 3.414064 1.081192 3.333792 3.838662 3.365651 2.117383 4.724280 3.806068 4.927408 4.515108 6.384863 5.044699 5.313186 4.982244 5.327841 4.907420 4.873590 4.939013 3.635617 3.662785 2.189749 2.326125 0.000000 7.127764 5.044941 2.515654 4.765456 5.795404 5.888058 4.658744 6.772072 6.890499 3.402151 2.147454 3.841234 5.200283 1.084131 2.136398 3.387798 2.678674 5.577718 3.957548 5.147232 4.662656 4.541190 6.205835 4.092883 7.207693 7.675407 6.413880 7.167401 7.226720 7.806598 6.658514 6.186517 4.922064 0.000000 4.969829 5.657122 2.752023 5.204173 4.529961 5.101773 4.650116 6.569478 5.343902 3.410412 3.907646 2.137067 4.567048 3.408967 2.170066 1.080265 5.414989 4.381963 2.650792 4.380648 4.083717 2.991542 4.811306 4.612737 5.120974 7.078471 6.777115 7.166461 6.030888 6.008935 4.554724 4.136191 2.418691 4.293733 0.000000 6.752986 2.650036 5.571328 3.036989 4.376479 3.897051 2.783195 4.054167 5.202367 2.816120 2.161793 4.152562 3.971788 3.282131 4.489312 4.848439 1.092476 5.133354 6.832083 5.395361 7.912772 6.977655 6.811691 4.687746 7.515882 5.068709 3.472494 4.247089 5.308119 6.029308 5.549456 5.217050 4.908732 3.538632 5.907273 0.000000 7.896793 2.684061 5.443412 4.541905 5.367278 4.647110 3.168900 5.050144 5.597417 2.991478 2.159821 4.274693 5.237849 3.157010 4.413337 4.863778 1.092498 6.358134 6.806953 6.589712 7.745623 7.324013 7.940988 5.854653 8.640697 6.132103 4.755037 4.974731 5.475327 6.588894 5.761516 6.044757 5.079875 3.330671 5.925346 1.756999 0.000000 7.617360 3.969024 4.727754 4.219458 5.631984 5.339260 4.037476 5.748265 6.538160 3.449041 2.146557 4.564950 5.074728 2.566718 3.960660 4.790650 1.091213 5.926834 6.132338 5.811213 6.947143 6.498744 7.133449 4.761702 8.053959 6.754493 5.203338 5.950638 6.664209 7.448131 6.657821 6.330224 5.539488 2.294181 5.851302 1.771727 1.769457 0.000000 6.431421 7.363704 2.083109 6.721877 6.471582 7.089446 6.463758 8.503211 7.421533 5.061181 5.061409 4.030270 6.249737 4.032730 2.668579 2.670303 6.461129 5.824588 1.093479 5.359105 2.143207 2.165739 5.504289 5.271909 6.057761 9.059829 8.580270 9.100131 8.061832 8.103739 6.629647 6.130783 4.494493 4.498630 2.095603 7.134756 6.992493 6.583158 0.000000 8.089691 9.567020 3.332892 8.509735 8.632453 9.367813 8.706705 10.699027 9.834401 7.252045 6.943192 6.380531 8.164496 5.672162 4.535337 4.994581 8.155154 7.505879 2.147664 6.667434 1.092590 2.786562 6.504418 6.349165 7.244295 11.254517 10.633278 11.348897 10.498953 10.488256 9.082665 8.340204 6.923988 5.714115 4.528998 8.870899 8.755776 7.985396 2.487862 0.000000 8.107711 8.994429 2.626709 7.810355 8.376830 9.044896 8.233949 10.235666 9.752316 6.762841 6.143408 6.199844 7.716127 4.778426 3.974796 4.876467 7.139656 7.184472 2.159395 6.211032 1.093648 2.781409 6.295997 5.515865 7.298704 10.884167 10.009349 10.868272 10.370141 10.478356 9.149254 8.292179 6.964259 4.535866 4.788519 7.866441 7.796678 6.776815 3.056479 1.773883 0.000000 8.599406 8.747649 2.609299 8.281247 8.497941 8.976910 8.060636 10.290264 9.455842 6.580091 6.083984 5.908584 8.098045 4.773942 3.841353 4.568439 7.185097 7.748429 2.162491 7.027702 1.092490 3.481456 7.216829 6.480945 8.038130 10.984387 10.219188 10.803643 9.966769 10.251777 8.731937 8.327776 6.601122 4.690308 4.375476 8.043897 7.635618 6.970855 2.469883 1.773226 1.778287 0.000000 5.767302 8.047733 2.709859 5.997267 6.572340 7.533607 7.082738 8.639816 8.354141 5.757715 5.425094 5.123395 5.758316 4.332977 3.458957 3.992201 6.520193 4.938297 2.158834 3.836906 2.760600 1.093269 3.756091 3.401259 4.815996 9.120658 8.378622 9.444874 9.148873 8.902895 7.862605 6.470209 5.762352 4.432519 3.897118 6.940983 7.399982 6.337426 3.069553 3.107771 2.558212 3.763524 0.000000 4.375475 6.974914 2.726200 5.080739 5.136914 6.154164 5.892041 7.379272 6.810196 4.654112 4.742013 3.760747 4.550410 3.941680 2.842679 2.745291 6.051848 3.726547 2.179262 2.991783 3.487169 1.090833 2.998023 3.140582 3.735462 7.782789 7.289513 8.199756 7.662072 7.300962 6.254911 4.878500 4.200772 4.466870 2.476718 6.387335 6.881092 6.172356 2.529308 3.795838 3.774056 4.320334 1.773044 0.000000 5.677686 8.630009 3.389808 6.828688 6.830142 7.855477 7.571179 9.121553 8.384953 6.274039 6.276290 5.285972 6.285654 5.272636 4.059705 4.088415 7.581907 5.334362 2.150625 4.486821 2.801158 1.093066 4.047606 4.593830 4.678067 9.494372 9.055489 9.932722 9.231718 8.847127 7.721107 6.464242 5.653551 5.614061 3.524533 8.019724 8.368034 7.587402 2.494019 2.608936 3.160018 3.794759 1.775220 1.768082 0.000000 3.613855 8.362785 5.410285 5.184515 5.688378 7.039602 7.250568 7.838372 7.935045 6.412295 6.519629 5.846484 4.711980 6.031782 5.413883 5.342388 7.476643 3.345404 5.023127 2.212256 5.977129 3.559774 1.082493 2.843617 2.158147 7.956632 7.530511 8.856580 8.924401 8.107618 7.685335 5.562059 6.118577 6.398654 5.246649 7.412606 8.491510 7.514569 5.531223 6.105275 5.858667 6.976837 3.312343 3.049579 3.697645 0.000000 4.553602 6.368045 5.105972 2.996153 4.764050 5.690316 5.557147 6.088298 7.049702 4.928599 4.586439 5.161617 3.425146 4.456007 4.701425 5.083560 4.949406 3.040098 5.648880 2.149516 6.662512 4.790401 3.163871 1.094079 4.304297 6.494163 5.408026 6.983627 7.807107 7.439838 7.146676 5.250211 5.791860 4.592496 5.655870 4.668585 6.037118 4.830624 6.330625 7.298136 6.325963 7.388665 4.299053 4.219970 5.597926 3.390298 0.000000 4.454642 5.211785 3.578210 2.631318 4.011081 4.782433 4.343646 5.531002 6.029761 3.408103 3.031975 3.569716 2.901788 2.781798 2.977471 3.405628 3.754562 2.805862 4.307691 2.156678 5.465514 3.783640 3.387484 1.090055 4.439596 6.115874 5.046476 6.331855 6.736123 6.608612 5.959894 4.422296 4.347694 3.124514 4.099431 3.764735 4.804972 3.771154 4.887389 6.208445 5.313235 6.057325 3.557417 3.167449 4.753182 3.759320 1.760540 0.000000 4.692830 6.968484 3.870416 4.081099 5.314142 6.326385 6.045540 7.079933 7.486019 5.040684 4.664430 4.886846 4.145033 4.049415 3.852251 4.346917 5.405616 3.415234 4.135852 2.137703 5.048180 3.154875 2.672523 1.091102 4.002911 7.520981 6.586359 7.961724 8.292572 7.949953 7.320951 5.531656 5.564895 4.160075 4.707294 5.464001 6.457752 5.225272 4.919485 5.602768 4.706162 5.874896 2.549998 2.804393 3.942715 2.528282 1.768334 1.772930 0.000000 2.452014 8.826186 7.036639 5.884543 5.472086 6.934880 7.628649 7.725816 7.446474 7.108913 7.703191 6.318347 4.969738 7.517025 6.757611 6.134320 8.783635 3.544492 6.480442 3.387386 7.625265 5.130999 2.205765 4.738839 1.080608 7.520493 7.697746 8.774583 8.529662 7.293665 7.171478 5.011760 6.127238 8.166455 5.791456 8.592241 9.690577 9.108916 6.575144 7.579185 7.812018 8.558158 5.366388 4.368738 4.971578 2.632059 5.268252 5.465135 4.853788 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:-.5912,3.5141,-.5908;-3.1421,-2.587,-.0174;3.211,-1.8083,-.1131;-1.6858,.4857,1.6666;-2.2413,.8699,-.5081;-3.1475,-.2814,-.6492;-2.436,-1.6287,-.308;-4.38,-.1067,.2537;-3.6053,-.3457,-2.1188;-.9526,-1.7397,-.3265;-.2782,-2.4392,.707;-.1948,-1.1057,-1.3204;-1.5113,1.1132,.6122;1.1128,-2.4276,.7162;1.8563,-1.7635,-.2667;1.1932,-1.1194,-1.315;-1.0001,-3.1272,1.8391;-.4607,2.1474,.5028;4.0709,-.9193,-.8926;.7529,2.142,1.1619;5.4771,-1.4619,-.713;3.9222,.5154,-.4036;1.5715,3.2461,.7694;1.2162,1.1079,2.1476;.9875,4.0655,-.153;-4.8714,.8344,-.0017;-4.1022,-.0866,1.3068;-5.0838,-.9225,.0908;-4.2681,-1.2011,-2.2537;-4.1545,.5655,-2.3682;-2.7645,-.4465,-2.8083;-1.888,1.2527,-1.3746;-.6864,-.589,-2.133;1.6511,-2.9134,1.5221;1.732,-.6114,-2.1015;-1.7846,-2.4918,2.2566;-1.4801,-4.0485,1.5011;-.2992,-3.3796,2.6365;3.7853,-.9998,-1.945;6.1807,-.8559,-1.2887;5.7699,-1.426,.3401;5.5424,-2.4948,-1.0629;4.2229,.5885,.6449;2.8956,.8724,-.4958;4.5646,1.1713,-.9968;2.5662,3.4094,1.1642;.7939,1.2988,3.1387;.9113,.1044,1.8506;2.3036,1.1332,2.233;1.3822,4.9695,-.5942; 0.2568410 0.1895646 0.1316507 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= 1.04D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.12D-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= 724 724 724 724 724 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.20967739059 -1456.20967739054 0.000000000051 -1456.20967739 2 1.451003414740e+03 -8.430085055812e+03 3.013397616321e+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 3.8671 320.61 0.0164 0.000 92 97 0.29732 92 98 -0.12336 94 97 0.38355 94 98 -0.14283 95 97 -0.26194 96 97 -0.32997 -1456.06756256 2 Singlet-A 4.1159 301.23 0.0997 0.000 92 97 0.10110 94 97 0.25174 94 98 -0.10560 96 97 0.59047 96 98 0.20204 3 Singlet-A 4.3065 287.90 0.0989 0.000 94 97 -0.15258 96 97 -0.11930 96 98 0.65264 4 Singlet-A 4.4124 280.99 0.0997 0.000 92 97 -0.12947 94 97 0.36851 95 97 0.52257 95 98 -0.13043 96 97 -0.10399 96 98 0.10494 96 99 0.15586 5 Singlet-A 4.5858 270.37 0.0893 0.000 92 97 0.46808 92 98 -0.14130 94 97 -0.21481 95 97 0.35814 95 98 0.13748 96 99 -0.19430 6 Singlet-A 4.6664 265.69 0.1485 0.000 92 97 -0.23518 95 98 0.63368 7 Singlet-A 4.7575 260.61 0.0129 0.000 91 97 0.18695 91 98 0.13737 94 97 0.21562 94 98 0.60859 8 Singlet-A 4.8539 255.43 0.0330 0.000 91 97 -0.13446 91 98 -0.14475 92 98 -0.13868 93 97 0.60892 93 98 0.18192 9 Singlet-A 4.9254 251.72 0.0016 0.000 91 97 0.29107 91 98 0.32136 92 97 0.15972 92 98 0.36338 93 97 0.28187 93 98 -0.10109 94 98 -0.20363 10 Singlet-A 5.0383 246.08 0.0607 0.000 92 98 0.17924 93 97 -0.13684 93 98 0.63739 PT64663.500S 2022-01-11T17:26:42.000 -88.88610 -19.15616 -19.12524 -19.10587 -14.34655 -10.29438 -10.27439 -10.24394 -10.23596 -10.22894 -10.20940 -10.20780 -10.19812 -10.19708 -10.18570 -10.18412 -10.17969 -10.17444 -10.17077 -10.16702 -10.16119 -10.15923 -10.15705 -10.15602 -10.15432 -7.97221 -5.93510 -5.93135 -5.92823 -1.06708 -1.06013 -1.05329 -0.94192 -0.89254 -0.86865 -0.80348 -0.79732 -0.77843 -0.77419 -0.75178 -0.74310 -0.69762 -0.69541 -0.69062 -0.68361 -0.65363 -0.63516 -0.61946 -0.61186 -0.58235 -0.56854 -0.55853 -0.54431 -0.52946 -0.51773 -0.50257 -0.49420 -0.47313 -0.46829 -0.46192 -0.46008 -0.44836 -0.44196 -0.43824 -0.43145 -0.42486 -0.42175 -0.41794 -0.41450 -0.41063 -0.40657 -0.39499 -0.39220 -0.38909 -0.38778 -0.38558 -0.38256 -0.37883 -0.37676 -0.37117 -0.36994 -0.36661 -0.36611 -0.35506 -0.35150 -0.34857 -0.34670 -0.32702 -0.31616 -0.29751 -0.28261 -0.26213 -0.25964 -0.25177 -0.24406 -0.23205 -0.06074 -0.05264 -0.01682 0.00001 0.00401 0.00978 0.01419 0.01606 0.01741 0.01996 0.02923 0.03164 0.03228 0.03795 0.03949 0.04675 0.05026 0.05115 0.05279 0.05559 0.05728 0.06259 0.06647 0.06804 0.07240 0.07351 0.07674 0.07954 0.08440 0.08672 0.08916 0.09405 0.09621 0.09898 0.10323 0.10748 0.10998 0.11361 0.11669 0.11836 0.12069 0.12283 0.12440 0.12977 0.13259 0.13355 0.13708 0.14079 0.14298 0.14644 0.14749 0.15100 0.15308 0.15521 0.15791 0.16155 0.16506 0.16830 0.16956 0.17116 0.17317 0.17787 0.17896 0.18196 0.18439 0.18603 0.18848 0.19005 0.19592 0.19930 0.20118 0.20318 0.20373 0.20608 0.20970 0.21235 0.21435 0.21696 0.21868 0.22067 0.22326 0.22630 0.22791 0.23039 0.23267 0.23580 0.23780 0.23954 0.24154 0.24363 0.24651 0.24913 0.25321 0.25708 0.25923 0.26375 0.26408 0.26501 0.26722 0.27279 0.27574 0.27734 0.27914 0.28074 0.28483 0.28691 0.28977 0.28996 0.29533 0.29943 0.30327 0.30724 0.30962 0.31076 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1.82396 1.83163 1.83953 1.84666 1.85371 1.86428 1.86786 1.88368 1.89390 1.89719 1.90536 1.91011 1.92086 1.93153 1.94394 1.95125 1.96612 1.97238 1.97592 1.98676 1.99114 2.00064 2.00882 2.01243 2.01592 2.01815 2.03470 2.04372 2.04662 2.05724 2.06627 2.07113 2.07349 2.07995 2.08569 2.09057 2.11184 2.12003 2.12896 2.13642 2.14820 2.15570 2.16690 2.17279 2.18365 2.19076 2.20246 2.20500 2.23010 2.23887 2.24084 2.25360 2.28259 2.29364 2.30279 2.31643 2.32421 2.33630 2.35753 2.37373 2.38034 2.39035 2.39582 2.40179 2.41532 2.44335 2.45343 2.47112 2.47472 2.49268 2.49649 2.49853 2.51440 2.51930 2.52063 2.53193 2.53982 2.54864 2.55812 2.56078 2.56163 2.57715 2.58023 2.58312 2.59041 2.59632 2.60004 2.61355 2.62141 2.63379 2.63644 2.63903 2.65887 2.66352 2.66617 2.68037 2.68724 2.69225 2.70492 2.70778 2.71338 2.72141 2.72683 2.74395 2.74618 2.75876 2.76322 2.76828 2.78379 2.79623 2.80887 2.81227 2.82455 2.82573 2.83159 2.84940 2.85497 2.86142 2.86937 2.87800 2.88627 2.88760 2.90030 2.90272 2.92979 2.94252 2.94761 2.95594 2.96376 2.97721 2.99278 2.99420 3.00176 3.02299 3.02632 3.03804 3.05172 3.07204 3.07581 3.07853 3.09356 3.10872 3.12132 3.14561 3.15383 3.15758 3.17548 3.18831 3.20470 3.21002 3.23180 3.24144 3.25255 3.26796 3.29406 3.32938 3.34082 3.34847 3.36919 3.38087 3.39494 3.42136 3.43222 3.43983 3.48161 3.50617 3.52072 3.57396 3.59279 3.60620 3.62672 3.68547 3.71719 3.78700 3.79755 3.80325 3.81010 3.81512 3.82026 3.82464 3.84048 3.85064 3.85612 3.86198 3.86747 3.88565 3.90938 3.94025 4.01539 4.01789 4.05445 4.08950 4.10612 4.17171 4.18375 4.19861 4.21288 4.29425 4.33921 4.35043 4.36555 4.38913 4.40819 4.84973 4.86507 5.00141 5.11119 5.14645 5.18948 5.27020 5.32227 5.40035 5.74240 5.82366 5.83434 8.02722 17.31201 17.48864 17.53758 23.62841 23.66979 23.76387 23.81624 23.82178 23.87419 23.91184 23.93771 23.97663 23.97977 23.98480 23.99044 23.99586 24.00422 24.00895 24.05212 24.09681 24.11421 24.15574 24.18183 35.62994 49.98342 50.01254 50.05229 189.20477 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 -0.179866 -0.331189 -0.088824 -0.385445 0.087809 0.148877 -0.420342 -0.447335 -0.552972 0.796952 0.018513 -0.447928 -0.173388 -0.326948 -0.107742 -0.136888 -0.478972 0.375825 -0.112606 0.363514 -0.623828 -0.315421 0.042949 -0.781051 -0.422165 0.173174 0.179968 0.177487 0.184328 0.181391 0.179826 0.275848 0.176840 0.155011 0.173929 0.169487 0.191686 0.160908 0.186251 0.171502 0.167856 0.160687 0.168701 0.171611 0.162712 0.167463 0.190589 0.193462 0.160923 0.216828 -0.00000 6.1238 5.9972 -6.4317 10.7161 -148.2249 -164.4727 -152.2949 -2.0230 8.9079 -6.0295 6.7726 -9.4752 2.7026 -2.0230 8.9079 -6.0295 76.4607 78.7543 -23.0508 55.7392 62.7320 -52.2574 11.8450 -10.1314 -2.8826 8.9416 -6050.2431 -4179.7138 -1297.7315 -93.7799 -12.8231 44.1935 -140.7167 36.9230 -26.5985 -1900.8704 -1212.3747 -921.0584 26.5933 3.0599 2.5215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS3 APULGAR 2022-01-11T00:00:00.000 0 Electronic spectrum isofetamid CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1456.2096774 RMSD=2.525e-09 PG=C01 [X(C20H25N1O3S1)] 0 -0.1958536692 -3.4275252834 1.2631464778 0 -3.4333255825 2.076781256 -0.5479473944 0 2.9634644662 2.1010672408 -0.3071977991 0 -1.587799778 -1.0782024034 -1.5667644562 0 -2.1433918463 -1.0733148993 0.6416652551 0 -3.1817253574 -0.0345931182 0.5446764627 0 -2.6261106318 1.2898581709 -0.0678922741 0 -4.3642833985 -0.5366313595 -0.3003783773 0 -3.6769983222 0.273596877 1.9705841651 0 -1.1669690792 1.5792401688 -0.0756242804 0 -0.5563130066 2.128254073 -1.2323878469 0 -0.3624807097 1.2572578004 1.0258206245 0 -1.3646405585 -1.4513612602 -0.4061821277 0 0.8262757678 2.2816916905 -1.2418263034 0 1.6202569895 1.9266631496 -0.1448733428 0 1.0140270877 1.4358266895 1.0148522631 0 -1.3283292299 2.4785866183 -2.4803195624 0 -0.2023510258 -2.3078295857 -0.0885064455 0 3.9040898606 1.499841892 0.6366761185 0 1.016773318 -2.2919540743 -0.7371520689 0 5.2403614373 2.158705124 0.3464134982 0 3.9363447157 -0.011757679 0.4536577753 0 1.9505376849 -3.1862268008 -0.1276293115 0 1.3773358715 -1.4333924914 -1.9154741579 0 1.4462451953 -3.8635827883 0.944829199 0 -4.7472602849 -1.4574733707 0.1442266264 0 -4.06228341 -0.7381872879 -1.3273461191 0 -5.1627333368 0.2049489733 -0.3073626061 0 -4.4387352267 1.0528038888 1.9279841648 0 -4.1207185615 -0.6263939961 2.4033017598 0 -2.8697963887 0.613257262 2.6228245525 0 -1.7672075937 -1.2256893461 1.5675861705 0 -0.8080986314 0.8625622723 1.9283813686 0 1.3217849742 2.6534042401 -2.1315684348 0 1.5909244308 1.167717527 1.8879389596 0 -2.0230035024 1.6819404403 -2.7565175417 0 -1.9209030946 3.3853221799 -2.3380548937 0 -0.6441732321 2.6447647558 -3.3140232403 0 3.5873111257 1.7590607501 1.6506552904 0 5.9972443722 1.7720577338 1.0329882373 0 5.5591859009 1.9435900416 -0.6773750799 0 5.1757363668 3.2415392708 0.4761400589 0 4.2672985323 -0.2612291207 -0.5580096079 0 2.9570669937 -0.4628179519 0.6194197275 0 4.6379410131 -0.4507082329 1.1677155158 0 2.9661621586 -3.3063800168 -0.4823979353 0 1.0029979669 -1.8720896504 -2.8452185327 0 0.9498241138 -0.4342631687 -1.8306609043 0 2.4618668253 -1.3451068014 -1.9961038909 0 1.9344780528 -4.6043316683 1.5617847224 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.1959,-3.4275,1.2631;-3.4333,2.0768,-.5479;2.9635,2.1011,-.3072;-1.5878,-1.0782,-1.5668;-2.1434,-1.0733,.6417;-3.1817,-.0346,.5447;-2.6261,1.2899,-.0679;-4.3643,-.5366,-.3004;-3.677,.2736,1.9706;-1.167,1.5792,-.0756;-.5563,2.1283,-1.2324;-.3625,1.2573,1.0258;-1.3646,-1.4514,-.4062;.8263,2.2817,-1.2418;1.6203,1.9267,-.1449;1.014,1.4358,1.0149;-1.3283,2.4786,-2.4803;-.2024,-2.3078,-.0885;3.9041,1.4998,.6367;1.0168,-2.292,-.7372;5.2404,2.1587,.3464;3.9363,-.0118,.4537;1.9505,-3.1862,-.1276;1.3773,-1.4334,-1.9155;1.4462,-3.8636,.9448;-4.7473,-1.4575,.1442;-4.0623,-.7382,-1.3273;-5.1627,.2049,-.3074;-4.4387,1.0528,1.928;-4.1207,-.6264,2.4033;-2.8698,.6133,2.6228;-1.7672,-1.2257,1.5676;-.8081,.8626,1.9284;1.3218,2.6534,-2.1316;1.5909,1.1677,1.8879;-2.023,1.6819,-2.7565;-1.9209,3.3853,-2.3381;-.6442,2.6448,-3.314;3.5873,1.7591,1.6507;5.9972,1.7721,1.033;5.5592,1.9436,-.6774;5.1757,3.2415,.4761;4.2673,-.2612,-.558;2.9571,-.4628,.6194;4.6379,-.4507,1.1677;2.9662,-3.3064,-.4824;1.003,-1.8721,-2.8452;.9498,-.4343,-1.8307;2.4619,-1.3451,-1.9961;1.9345,-4.6043,1.5618; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isofetamid CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 2509.5267348524 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 -0.0665114843 PCM SMD-Coulomb. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;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:-.5912,3.5141,-.5908;-3.1421,-2.587,-.0174;3.211,-1.8083,-.1131;-1.6858,.4857,1.6666;-2.2413,.8699,-.5081;-3.1475,-.2814,-.6492;-2.436,-1.6287,-.308;-4.38,-.1067,.2537;-3.6053,-.3457,-2.1188;-.9526,-1.7397,-.3265;-.2782,-2.4392,.707;-.1948,-1.1057,-1.3204;-1.5113,1.1132,.6122;1.1128,-2.4276,.7162;1.8563,-1.7635,-.2667;1.1932,-1.1194,-1.315;-1.0001,-3.1272,1.8391;-.4607,2.1474,.5028;4.0709,-.9193,-.8926;.7529,2.142,1.1619;5.4771,-1.4619,-.713;3.9222,.5154,-.4036;1.5715,3.2461,.7694;1.2162,1.1079,2.1476;.9875,4.0655,-.153;-4.8714,.8344,-.0017;-4.1022,-.0866,1.3068;-5.0838,-.9225,.0908;-4.2681,-1.2011,-2.2537;-4.1545,.5655,-2.3682;-2.7645,-.4465,-2.8083;-1.888,1.2527,-1.3746;-.6864,-.589,-2.133;1.6511,-2.9134,1.5221;1.732,-.6114,-2.1015;-1.7846,-2.4918,2.2566;-1.4801,-4.0485,1.5011;-.2992,-3.3796,2.6365;3.7853,-.9998,-1.945;6.1807,-.8559,-1.2887;5.7699,-1.426,.3401;5.5424,-2.4948,-1.0629;4.2229,.5885,.6449;2.8956,.8724,-.4958;4.5646,1.1713,-.9968;2.5662,3.4094,1.1642;.7939,1.2988,3.1387;.9113,.1044,1.8506;2.3036,1.1332,2.233;1.3822,4.9695,-.5942; 0.2568410 0.1895646 0.1316507 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= 1.30D-06 NBF= 1208 NBsUse= 1201 1.00D-06 EigRej= 7.96D-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 1336 1339 1343 1343 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.21663063738 -1456.28795402673 -0.071323389352 -1456.28796718298 -0.000013156246 -1456.28832384631 -0.000356663326 -1456.28836147516 -0.000037628854 -1456.28836659733 -0.000005122168 -1456.28836712289 -0.000000525558 -1456.28836716618 -0.000000043291 -1456.28836716864 -0.000000002459 -1456.28836716902 -0.000000000383 -1456.28836716888 0.000000000142 -1456.28836716910 -0.000000000220 -1456.28836717 12 1.450682640334e+03 -8.430211157219e+03 3.013765802355e+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. PT65490.200S 2022-01-11T18:12:17.000 -88.88406 -19.15548 -19.12374 -19.10439 -14.34483 -10.29088 -10.27152 -10.24156 -10.23407 -10.22715 -10.20721 -10.20539 -10.19663 -10.19546 -10.18377 -10.18209 -10.17821 -10.17239 -10.16887 -10.16555 -10.15974 -10.15781 -10.15559 -10.15461 -10.15282 -7.96859 -5.93124 -5.92778 -5.92535 -1.06385 -1.05614 -1.04933 -0.93923 -0.88840 -0.86632 -0.80155 -0.79556 -0.77665 -0.77164 -0.74994 -0.74058 -0.69629 -0.69444 -0.68978 -0.68171 -0.65188 -0.63300 -0.61769 -0.61002 -0.58014 -0.56689 -0.55655 -0.54253 -0.52775 -0.51577 -0.50071 -0.49235 -0.47161 -0.46649 -0.46102 -0.45881 -0.44744 -0.44071 -0.43713 -0.42981 -0.42389 -0.42016 -0.41692 -0.41336 -0.40981 -0.40539 -0.39396 -0.39151 -0.38839 -0.38656 -0.38467 -0.38150 -0.37818 -0.37595 -0.37034 -0.36905 -0.36548 -0.36512 -0.35442 -0.35026 -0.34715 -0.34550 -0.32616 -0.31546 -0.29680 -0.28144 -0.26139 -0.25859 -0.25098 -0.24359 -0.23139 -0.05981 -0.05208 -0.01676 -0.00180 0.00218 0.00957 0.01323 0.01455 0.01611 0.01870 0.02783 0.03009 0.03093 0.03607 0.03790 0.04562 0.04862 0.04879 0.05113 0.05362 0.05550 0.06079 0.06444 0.06699 0.07030 0.07231 0.07570 0.07772 0.08272 0.08511 0.08617 0.09251 0.09469 0.09777 0.10158 0.10553 0.10791 0.11099 0.11459 0.11558 0.11835 0.12014 0.12319 0.12739 0.13029 0.13143 0.13514 0.13836 0.14151 0.14321 0.14525 0.14875 0.14978 0.15260 0.15685 0.15931 0.16186 0.16433 0.16671 0.16722 0.16929 0.17426 0.17714 0.17838 0.17926 0.18150 0.18574 0.18680 0.19123 0.19356 0.19674 0.19823 0.19883 0.20149 0.20433 0.20738 0.21080 0.21294 0.21427 0.21526 0.21583 0.21993 0.22123 0.22438 0.22709 0.22910 0.23006 0.23236 0.23586 0.23868 0.23985 0.24188 0.24289 0.24640 0.24956 0.25368 0.25477 0.25771 0.25984 0.26167 0.26748 0.26881 0.27109 0.27187 0.27447 0.27598 0.27880 0.28201 0.28494 0.28788 0.29119 0.29378 0.29566 0.29911 0.30241 0.30353 0.30426 0.30732 0.31071 0.31520 0.31769 0.32041 0.32267 0.32425 0.32621 0.33084 0.33204 0.33669 0.34043 0.34214 0.34368 0.34856 0.34993 0.35025 0.35486 0.35729 0.36113 0.36291 0.36818 0.37040 0.37312 0.37919 0.38048 0.38483 0.39040 0.39572 0.39708 0.39867 0.40072 0.40290 0.40447 0.40816 0.41044 0.41610 0.42139 0.42328 0.42857 0.42969 0.43135 0.43614 0.44120 0.44320 0.44613 0.44815 0.45157 0.45603 0.45990 0.46055 0.46697 0.47258 0.47799 0.48047 0.48211 0.48447 0.48967 0.49242 0.49631 0.49758 0.50482 0.50606 0.50824 0.51333 0.51923 0.52359 0.52713 0.52882 0.53392 0.53853 0.54062 0.54377 0.54818 0.55351 0.55703 0.55944 0.56162 0.56248 0.56420 0.56786 0.57245 0.57652 0.57864 0.58247 0.58471 0.58745 0.58976 0.59392 0.59762 0.59997 0.60415 0.60702 0.61063 0.61518 0.61764 0.62321 0.62473 0.62565 0.62820 0.63149 0.63448 0.63619 0.64149 0.64545 0.64800 0.65026 0.65323 0.65858 0.66149 0.66357 0.66708 0.67159 0.67299 0.67555 0.68006 0.68188 0.68564 0.68892 0.69188 0.69735 0.70301 0.70566 0.70928 0.71355 0.71560 0.71815 0.72359 0.72413 0.72501 0.73088 0.73673 0.73815 0.74129 0.74452 0.74683 0.75125 0.75778 0.75959 0.76341 0.76903 0.77310 0.77664 0.77823 0.78826 0.79062 0.79112 0.79802 0.80257 0.80676 0.81222 0.81380 0.81965 0.82067 0.82653 0.83062 0.83385 0.83964 0.84735 0.85070 0.85320 0.85830 0.86637 0.86874 0.87208 0.87631 0.87873 0.88473 0.88831 0.89131 0.89477 0.90494 0.91353 0.91520 0.92094 0.92583 0.92887 0.93074 0.93586 0.94041 0.94424 0.94884 0.95449 0.95780 0.96519 0.97442 0.98006 0.98267 0.98849 0.99078 0.99312 0.99910 1.00078 1.00725 1.01465 1.01916 1.02072 1.02699 1.03123 1.03922 1.04169 1.04627 1.04766 1.05256 1.05949 1.06181 1.06348 1.07206 1.07473 1.08168 1.08588 1.09168 1.09507 1.10016 1.10280 1.10625 1.11309 1.11543 1.11661 1.12171 1.12525 1.12908 1.13448 1.13592 1.14309 1.14878 1.15111 1.15458 1.15740 1.16506 1.16731 1.16840 1.17281 1.17756 1.17914 1.18740 1.19077 1.19274 1.19632 1.20665 1.21171 1.21415 1.21717 1.22132 1.22502 1.22731 1.23025 1.23708 1.23715 1.24345 1.24888 1.25349 1.25677 1.26021 1.26607 1.26916 1.26978 1.27496 1.27590 1.28186 1.28590 1.29054 1.29866 1.30235 1.30608 1.31058 1.31222 1.31950 1.32150 1.32566 1.33001 1.33347 1.33921 1.34229 1.34400 1.35186 1.35870 1.36092 1.36496 1.36990 1.37145 1.37605 1.37977 1.38794 1.39228 1.39357 1.39846 1.40253 1.40558 1.41286 1.41483 1.41875 1.42112 1.42553 1.43105 1.43686 1.43896 1.44255 1.44323 1.45058 1.45367 1.45639 1.46356 1.46736 1.46981 1.47990 1.48239 1.48710 1.48918 1.49199 1.50271 1.50722 1.50962 1.51652 1.51993 1.52554 1.53209 1.53571 1.53892 1.54641 1.54955 1.55466 1.55712 1.55798 1.56041 1.56749 1.57079 1.57719 1.58097 1.58606 1.59306 1.60025 1.60218 1.60810 1.61225 1.61549 1.61848 1.62811 1.63429 1.63605 1.63937 1.64606 1.65304 1.65912 1.66803 1.67133 1.67994 1.68825 1.69599 1.69789 1.70806 1.71991 1.72486 1.73131 1.73374 1.73885 1.74536 1.75599 1.76629 1.77563 1.77725 1.78353 1.78888 1.79578 1.80298 1.80828 1.81923 1.82612 1.83286 1.83820 1.84864 1.85563 1.85788 1.86253 1.87147 1.87914 1.88072 1.88751 1.89734 1.90161 1.91374 1.91744 1.92177 1.92559 1.93762 1.94643 1.94944 1.95760 1.96407 1.96626 1.97640 1.98418 1.99029 1.99808 2.00391 2.00881 2.01405 2.02636 2.03216 2.04485 2.04822 2.05298 2.06247 2.06487 2.07502 2.07872 2.08478 2.08717 2.09331 2.09817 2.10797 2.11441 2.11929 2.12233 2.13140 2.13814 2.14656 2.14913 2.15473 2.15625 2.16776 2.16934 2.17150 2.17960 2.19053 2.19541 2.21628 2.22410 2.22755 2.23934 2.25651 2.26518 2.26761 2.27228 2.28297 2.28421 2.29718 2.30090 2.31878 2.32690 2.33241 2.34228 2.35375 2.36126 2.36871 2.38981 2.40350 2.40829 2.41658 2.42223 2.43649 2.44399 2.45242 2.45793 2.46950 2.48147 2.49535 2.49676 2.51372 2.52442 2.52845 2.53409 2.53770 2.55136 2.56911 2.58417 2.59539 2.60537 2.62764 2.64897 2.66789 2.67441 2.68944 2.69160 2.71575 2.72818 2.74807 2.76064 2.77218 2.77463 2.78402 2.79781 2.80192 2.80877 2.81898 2.82669 2.83533 2.83944 2.84759 2.85262 2.85891 2.86325 2.87664 2.87889 2.88976 2.89498 2.90308 2.91085 2.91636 2.92272 2.92695 2.93472 2.94274 2.94972 2.95827 2.96330 2.96462 2.97015 2.97162 2.98093 2.98393 2.99200 2.99852 3.00057 3.00310 3.00927 3.01705 3.01801 3.02322 3.02950 3.03193 3.03862 3.04620 3.05310 3.05532 3.06969 3.07228 3.08048 3.08299 3.09283 3.09997 3.10546 3.11292 3.12054 3.13074 3.13579 3.13936 3.15030 3.15344 3.16727 3.17293 3.17673 3.18497 3.18862 3.19961 3.20545 3.20791 3.21675 3.21890 3.22417 3.23425 3.23934 3.24326 3.24494 3.25516 3.26049 3.26415 3.26814 3.26957 3.27302 3.27695 3.28542 3.29113 3.29583 3.29908 3.30639 3.31315 3.31703 3.31999 3.33304 3.33553 3.34373 3.34790 3.35991 3.36567 3.37187 3.37372 3.38508 3.38956 3.39591 3.40641 3.41278 3.41431 3.41662 3.42508 3.43199 3.43806 3.44329 3.45370 3.46538 3.46900 3.47794 3.48739 3.48895 3.49187 3.51422 3.51594 3.52057 3.52284 3.53461 3.54546 3.55634 3.56189 3.56539 3.58298 3.59091 3.59961 3.60333 3.60548 3.61392 3.61458 3.62761 3.63269 3.64553 3.66000 3.67180 3.67702 3.67783 3.68590 3.69385 3.70721 3.70766 3.72115 3.72835 3.74074 3.75075 3.76354 3.77021 3.77198 3.78133 3.78496 3.79857 3.81172 3.81568 3.82289 3.83569 3.84468 3.84921 3.85783 3.87035 3.87541 3.88659 3.89194 3.90375 3.91316 3.93324 3.94039 3.94272 3.95236 3.96097 3.96790 3.97000 3.97453 3.98608 3.99804 4.01731 4.02176 4.02571 4.03356 4.04765 4.05665 4.06770 4.07966 4.09170 4.09642 4.11892 4.13226 4.14011 4.15890 4.16260 4.17141 4.18824 4.20204 4.21025 4.21394 4.23143 4.24664 4.25087 4.26482 4.26829 4.27925 4.28613 4.29321 4.29893 4.31269 4.31828 4.32804 4.33199 4.33868 4.35221 4.35639 4.35884 4.36561 4.36863 4.36975 4.37960 4.38441 4.39123 4.39405 4.39774 4.40252 4.41202 4.41593 4.42000 4.42689 4.43092 4.44665 4.44855 4.45493 4.45848 4.47513 4.47849 4.49106 4.49898 4.50890 4.51591 4.51963 4.53319 4.54036 4.54390 4.55357 4.55631 4.56331 4.57486 4.58158 4.58895 4.59183 4.60027 4.60377 4.61016 4.61421 4.62061 4.63339 4.63671 4.64390 4.65406 4.66340 4.67332 4.68322 4.69134 4.70297 4.71501 4.71803 4.73099 4.73753 4.74624 4.76033 4.76447 4.77520 4.78099 4.78749 4.80121 4.81013 4.82272 4.82954 4.83436 4.84046 4.87852 4.89331 4.90207 4.90853 4.93076 4.96178 4.97308 4.98048 4.99462 5.02489 5.06102 5.07913 5.09750 5.13151 5.13936 5.14582 5.17049 5.18144 5.20688 5.24370 5.26347 5.29690 5.32357 5.34708 5.38112 5.40281 5.44994 5.45981 5.47693 5.49958 5.52070 5.52653 5.53641 5.54080 5.54444 5.55676 5.57235 5.60829 5.63300 5.64256 5.64990 5.65299 5.69797 5.71502 5.74576 5.76373 5.77892 5.79117 5.80729 5.80807 5.82560 5.83130 5.83302 5.83655 5.83757 5.84683 5.85521 5.86677 5.88973 5.91129 5.91560 5.92788 5.93041 5.95384 5.96515 5.99207 6.01617 6.04636 6.11423 6.15130 6.22818 6.29929 6.30252 6.35019 6.35374 6.49481 6.56452 6.67215 6.77916 6.83145 6.89956 6.98079 7.11706 7.15868 7.17698 7.18112 7.18881 7.19483 7.22147 7.23253 7.23701 7.24273 7.25503 7.26148 7.27832 7.28209 7.29397 7.31334 7.31424 7.31952 7.32141 7.32588 7.34851 7.35701 7.36248 7.37564 7.38873 7.39312 7.40533 7.41958 7.44929 7.45680 7.47675 7.48259 7.49620 7.50571 7.51419 7.53131 7.54262 7.54623 7.56209 7.57517 7.59462 7.60905 7.61903 7.63640 7.66285 7.66554 7.67607 7.68697 7.69211 7.71128 7.72437 7.75804 7.77132 7.78614 7.79731 7.80443 7.80965 7.82038 7.86705 7.89125 7.92203 7.93995 7.96931 7.97739 7.99817 8.00022 8.00317 8.01044 8.01339 8.06269 8.07773 8.10903 8.11218 8.11953 8.13523 8.15304 8.16409 8.18544 8.20117 8.21083 8.25680 8.26986 8.28346 8.31595 8.33626 8.36593 8.38710 8.42334 8.44114 8.48780 8.53720 8.54250 8.56735 8.59126 8.65505 8.68475 8.72265 8.73515 8.75310 8.90182 9.39228 10.48658 10.67570 10.89296 11.23570 11.38984 14.45136 14.45974 14.48188 14.49789 14.52024 14.52174 14.59905 14.67716 14.70225 14.80245 14.84800 15.04224 15.08896 15.13457 15.14823 17.48661 17.96228 17.99831 24.04956 24.15503 24.25416 24.32993 24.42871 24.43891 24.46151 24.46527 24.48750 24.54719 24.76312 24.93104 24.95070 25.05534 25.18327 25.32751 25.43147 25.43676 25.55842 25.77063 36.17907 50.30618 50.45661 50.48134 189.66146 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 -0.356904 -0.864655 -0.774539 -0.815040 -0.473263 -0.345893 0.541554 -0.207842 -0.388414 0.331850 0.347436 -0.418315 0.743230 -0.355998 0.949941 -0.808088 -0.530156 0.393993 0.188659 0.649057 -0.419226 -0.575530 -0.105560 -0.738362 -0.558652 0.161014 0.184723 0.171559 0.181947 0.173063 0.183771 0.246903 0.167665 0.149637 0.175182 0.186808 0.184295 0.148394 0.180109 0.165000 0.168422 0.147748 0.184538 0.250117 0.173377 0.161401 0.177217 0.322294 0.157675 0.187858 -0.00000 6.1601 5.8901 -6.3256 10.6139 -148.0010 -163.9035 -152.0836 -2.4196 8.9411 -5.7239 6.6617 -9.2408 2.5791 -2.4196 8.9411 -5.7239 76.5640 77.4255 -22.8774 55.9862 61.6292 -51.4488 11.5050 -9.6814 -2.5254 8.7888 -6052.8452 -4171.3384 -1297.6433 -98.5007 -9.9966 41.0408 -134.2422 36.2470 -24.9160 -1893.8132 -1212.2785 -919.6539 25.9412 3.2056 1.9085 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS3 APULGAR 2022-01-11T00:00:00.000 0 Single Point isofetamid CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1456.2883672 RMSD=2.252e-09 Dipole=2.6224829,-1.4520048,2.9071777 Quadrupole=4.64328,-7.930924,3.287644,1.9398648,-6.5744622,-2.9357324 PG=C01 [X(C20H25N1O3S1)] 0 -0.1958536692 -3.4275252834 1.2631464778 0 -3.4333255825 2.076781256 -0.5479473944 0 2.9634644662 2.1010672408 -0.3071977991 0 -1.587799778 -1.0782024034 -1.5667644562 0 -2.1433918463 -1.0733148993 0.6416652551 0 -3.1817253574 -0.0345931182 0.5446764627 0 -2.6261106318 1.2898581709 -0.0678922741 0 -4.3642833985 -0.5366313595 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