Gaussian 16 GINC-FUENTE APULGAR Optimization isofetamid CONF15 gas EM64L-G16RevC.01 22-Sep-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 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:-.9839,-4.0017,-.2687;-3.0799,2.1948,.2258;3.159,1.4456,-.8264;-1.5895,-.7432,1.7355;-2.3043,-1.2287,-.3501;-3.1823,-.0758,-.4576;-2.4338,1.2432,-.1357;-3.6981,-.0019,-1.899;-4.3849,-.2269,.4779;-.9544,1.3259,-.2983;-.1741,1.9805,.6642;-.3148,.7659,-1.404;-1.5382,-1.4494,.7471;1.2074,2.0297,.4963;1.8339,1.462,-.6099;1.0504,.8352,-1.5762;-.7566,2.5985,1.9021;-.6107,-2.5939,.6556;4.0606,2.0537,.0903;.6197,-2.686,1.2525;4.1113,3.5601,-.1139;5.4104,1.404,-.1476;1.255,-3.9175,.932;1.2503,-1.6354,2.1103;.511,-4.7208,.1252;-4.3552,.8581,-2.0144;-4.2753,-.8974,-2.1377;-2.9005,.0929,-2.6371;-5.0877,.592,.3421;-4.8983,-1.1621,.2512;-4.0832,-.2451,1.5222;-2.0769,-1.7253,-1.1956;-.8901,.2736,-2.1757;1.7848,2.5241,1.2659;1.5226,.398,-2.4456;-1.3267,3.4965,1.6717;-1.426,1.9087,2.4137;.0352,2.8718,2.5989;3.7481,1.8295,1.1178;3.1362,4.0301,.0127;4.7935,4.0146,.6055;4.4709,3.7987,-1.1156;5.3627,.3266,.0093;6.1504,1.8126,.5406;5.7593,1.587,-1.1645;2.2354,-4.1894,1.2972;1.1921,-.65,1.649;.7529,-1.5646,3.0765;2.3005,-1.8672,2.2835;.7607,-5.7044,-.2402; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4199864/Gau-35629.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4199864/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/gas/CONF15/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization isofetamid CONF15 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1.725 1.705 1.2057 1.3428 1.4223 1.2159 1.4532 1.3563 1.0066 1.5503 1.5327 1.5311 1.4907 1.0885 1.0918 1.0908 1.0877 1.0906 1.0872 1.4013 1.3947 1.3925 1.5012 1.3777 1.0812 1.4759 1.3924 1.0817 1.393 1.0817 1.0884 1.0888 1.0895 1.3706 1.5211 1.5168 1.0971 1.4223 1.4957 1.0898 1.0906 1.0908 1.0898 1.09 1.0906 1.3601 1.0809 1.0896 1.0891 1.0893 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91.7619 121.0943 122.021 117.7626 118.1397 111.5897 108.1262 110.5521 108.4679 109.6527 108.3608 118.3655 121.3789 120.2456 109.9347 110.1241 113.2342 107.7962 107.5169 108.053 110.9112 109.1099 111.7486 108.3936 108.1692 108.4183 120.2425 121.287 118.4698 119.0856 122.8606 118.0228 122.2295 120.3128 117.4452 122.6343 121.8218 115.5329 121.8577 117.3823 120.7589 125.2477 115.9637 118.7808 119.5567 120.8446 119.5938 111.6136 111.4201 110.4018 107.4662 108.0041 107.7699 122.0116 111.8829 126.1028 110.9844 106.254 109.6158 111.9298 109.7275 108.2289 111.1642 125.5229 123.3019 112.4359 110.1882 110.5398 107.6592 107.8923 107.9684 111.2146 110.1567 111.0409 108.0249 108.3099 107.9783 113.6247 123.1482 123.227 111.7128 111.2145 110.3774 106.9994 108.1383 108.2461 111.5637 120.6189 127.806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 178.9819 -0.455 0.2343 179.0942 -1.0572 179.9799 -79.7354 158.3621 41.63 50.888 170.0976 -71.4316 -112.412 6.7975 125.2683 4.1224 -174.6882 167.3623 -11.4483 -156.9677 24.1622 84.0257 -94.8445 -34.1329 146.997 -179.6041 61.7663 -59.3304 -58.438 -177.0676 61.8357 60.5379 -58.0917 -179.1884 -175.2756 -55.9433 63.9393 61.2772 -179.3904 -59.5079 -56.9479 62.3845 -177.733 43.1027 -136.5791 -138.0619 42.2564 179.2461 1.3111 -1.0633 -178.9983 179.7554 1.0737 0.0682 -178.6135 0.8522 -178.7759 178.8873 -0.7408 -71.2094 48.9381 168.6534 110.8349 -129.0177 -9.3023 1.1696 -179.6331 179.8872 -0.9154 149.5366 -31.1102 -31.6423 147.7109 -178.56 0.3762 1.0557 179.9918 177.6622 -1.5453 -1.3715 179.4211 0.5459 179.3702 -178.8631 -0.0388 58.9872 179.0867 -61.6539 177.5147 -62.3859 56.8736 -62.3125 57.7869 177.0464 -59.1479 -178.8879 61.5419 179.5536 59.8135 -59.7566 58.5095 -61.2305 179.1993 -0.3785 179.7425 -179.2336 0.8874 -47.787 71.694 -168.1428 130.9012 -109.6178 10.5453 0.0352 -178.7229 179.914 1.1559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2474.5938775049 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= 1.40D-06 NBF= 708 NBsUse= 703 1.00D-06 EigRej= 9.15D-07 NBFU= 703 Berny optimization. local minimum Step number 25 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00177 0.00290 0.00341 0.00355 0.00486 0.00523 0.00709 0.01052 0.01530 0.01548 0.01651 0.01700 0.01753 0.01995 0.02065 0.02127 0.02184 0.02225 0.02232 0.02261 0.02272 0.02285 0.02375 0.02401 0.02694 0.02882 0.03469 0.03615 0.04019 0.04228 0.05212 0.05411 0.05470 0.05602 0.05678 0.05737 0.05748 0.05778 0.05786 0.05799 0.06334 0.07144 0.07220 0.07234 0.07303 0.07383 0.07975 0.08125 0.14304 0.15016 0.15621 0.15783 0.15909 0.15990 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16009 0.16013 0.16045 0.16063 0.16095 0.16118 0.16170 0.16193 0.16358 0.17092 0.17693 0.20495 0.20623 0.22317 0.22568 0.23107 0.23515 0.24133 0.24436 0.24765 0.24941 0.25386 0.25556 0.25724 0.26350 0.28161 0.28727 0.28854 0.29940 0.30443 0.30900 0.31550 0.32251 0.32511 0.33050 0.33390 0.34035 0.34409 0.34566 0.34647 0.34734 0.34743 0.34752 0.34784 0.34806 0.34821 0.34837 0.34848 0.34884 0.34914 0.34984 0.35025 0.35061 0.35288 0.35322 0.35409 0.35582 0.35771 0.35858 0.36007 0.36179 0.36214 0.37093 0.40813 0.41077 0.43072 0.43960 0.45253 0.46595 0.47604 0.48106 0.48340 0.50127 0.51726 0.53058 0.55936 0.58148 0.60744 0.95886 1.01107 -3.88503231e-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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2.09305 2.11465 2.07540 2.07569 2.12865 2.07743 2.12711 2.09330 2.06269 2.13313 2.12129 2.02825 2.12156 2.05991 2.10164 2.18459 2.01651 2.08185 2.08449 2.12211 2.07647 1.94026 1.91942 1.93234 1.87308 1.90244 1.89477 2.14541 1.94817 2.18910 1.92790 1.84097 1.89855 1.96696 1.92581 1.90081 1.94782 2.18347 2.15173 1.94797 1.92343 1.91638 1.89095 1.88948 1.89446 1.92934 1.92381 1.92299 1.89849 1.89306 1.89542 1.98683 2.14684 2.14951 1.94087 1.93269 1.92542 1.86259 1.90290 1.89776 1.94869 2.09453 2.23972 3.10389 -0.00523 0.00322 3.12298 -0.07197 3.09259 -1.35216 2.80081 0.76400 0.89960 2.97889 -1.21929 -1.88970 0.18959 2.27460 0.09521 -3.01206 2.88439 -0.22287 -2.75926 0.39135 1.44423 -1.68835 -0.63012 2.52049 -3.12603 1.08095 -1.03222 -1.00769 -3.08389 1.08612 1.06380 -1.01240 -3.12557 3.13981 -1.04711 1.04548 0.99265 3.08890 -1.10169 -1.06968 1.02658 3.11917 0.79788 -2.35784 -2.35305 0.77442 3.12041 0.03675 -0.00737 -3.09103 -3.13861 0.01768 -0.01100 -3.13791 0.01204 -3.11652 3.09743 -0.03113 -1.16214 0.90980 3.00371 2.03744 -2.17380 -0.07989 0.02468 -3.13314 -3.13135 -0.00599 2.65962 -0.51903 -0.51605 2.58849 -3.11635 0.00149 0.01190 3.12974 3.10043 -0.02536 -0.01964 3.13775 0.00582 3.12836 -3.10232 0.02022 1.02557 3.12746 -1.06975 3.07982 -1.10146 0.98451 -1.07433 1.02756 3.11353 -1.02962 -3.12908 1.06254 -3.13445 1.04928 -1.04229 1.00565 -1.09380 3.09781 -0.00349 3.13719 -3.12643 0.01425 -0.75293 1.31487 -2.86655 2.36747 -1.84792 0.25385 -0.00051 -3.11800 -3.14119 0.02450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000780 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.675452e-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 1.7519 1.7281 1.2139 1.3606 1.4439 1.2265 1.4686 1.3696 1.0085 1.5662 1.5397 1.5386 1.496 1.0905 1.0937 1.0927 1.0894 1.0926 1.0889 1.4091 1.4018 1.3979 1.5082 1.3841 1.0821 1.4809 1.3988 1.0814 1.3985 1.0827 1.0908 1.0927 1.0918 1.3784 1.5265 1.5215 1.0964 1.4287 1.5032 1.0912 1.0934 1.0931 1.0917 1.0929 1.0929 1.3655 1.0826 1.0908 1.0926 1.0923 1.0797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 91.2866 121.0193 122.2061 117.3664 117.4025 111.8092 108.2661 110.0899 108.2271 109.07 109.3288 118.1147 121.5622 120.321 109.2589 109.9004 112.5476 108.5122 107.9998 108.5257 110.0002 109.0724 110.415 109.495 108.7225 109.1177 119.9225 121.1609 118.9119 118.928 121.9629 119.0275 121.874 119.9379 118.1829 122.2196 121.5407 116.2096 121.557 118.0232 120.4156 125.1691 115.5374 119.2807 119.4331 121.5874 118.9731 111.1681 109.9763 110.7146 107.3201 109.0009 108.5623 122.9233 111.6219 125.4259 110.4604 105.4789 108.7792 112.6987 110.3412 108.9085 111.6015 125.1047 123.2843 111.6106 110.2041 109.8008 108.3432 108.259 108.5443 110.5435 110.226 110.1789 108.7753 108.4644 108.5996 113.8368 123.004 123.1591 111.2033 110.7349 110.3184 106.7181 109.0289 108.7334 111.6522 120.0075 128.3263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 25 25 18 18 19 19 15 15 15 13 13 13 32 32 32 6 6 32 32 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 2 2 6 6 7 7 12 12 7 7 11 11 10 10 17 17 10 10 10 14 14 14 10 10 33 33 4 4 5 5 11 11 34 34 3 3 14 14 1 1 13 13 3 3 3 22 22 22 39 39 39 3 3 3 21 21 21 39 39 39 18 18 24 24 18 18 18 23 23 23 20 20 46 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 23 23 23 18 18 25 25 15 15 19 19 19 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 13 20 23 50 14 16 21 22 39 7 8 9 7 8 9 4 18 4 18 2 10 2 10 2 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 14 17 14 17 16 33 16 33 15 34 15 34 36 37 38 36 37 38 15 35 15 35 1 20 1 20 3 16 3 16 12 35 12 35 23 24 23 24 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 46 25 46 47 48 49 47 48 49 1 50 1 177.839 -0.3016 0.1866 178.9353 -4.1358 177.1809 -77.4641 160.4838 43.7835 51.5425 170.6763 -69.8613 -108.2593 10.8745 130.3369 5.4579 -172.5752 165.2528 -12.7802 -158.0954 22.4207 82.7478 -96.7361 -36.1041 144.412 -179.1076 61.9344 -59.1416 -57.7358 -176.6938 62.2302 60.952 -58.006 -179.082 179.8985 -59.9948 59.902 56.8743 176.981 -63.1222 -61.288 58.8187 178.7155 45.7173 -135.0899 -134.8169 44.3759 178.7893 2.1068 -0.4217 -177.1041 -179.832 1.01 -0.6312 -179.7892 0.6905 -178.5631 177.4717 -1.782 -66.5976 52.1172 172.0898 116.7232 -124.5621 -4.5895 1.4142 -179.5151 -179.4136 -0.3428 152.3925 -29.7289 -29.56 148.3186 -178.554 0.0839 0.682 179.3199 177.6418 -1.4534 -1.1243 179.7805 0.3347 179.2412 -177.7499 1.1566 58.763 179.1927 -61.2902 176.4621 -63.1082 56.4089 -61.5529 58.8768 178.3938 -58.996 -179.286 60.8761 -179.5933 60.1166 -59.7212 57.6164 -62.6737 177.4885 -0.1996 179.7468 -179.1294 0.817 -43.1338 75.3416 -164.2362 135.6499 -105.8747 14.5475 -0.0311 -178.6497 -179.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0621579115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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0.000000 6.560061 0.000000 6.866371 6.371241 0.000000 3.873168 3.623821 5.822579 0.000000 3.072379 3.557207 6.101339 2.257490 0.000000 4.503489 2.373411 6.531658 2.791388 1.453160 0.000000 5.443199 1.205700 5.639004 2.856509 2.484520 1.550262 0.000000 5.101224 3.118120 7.089825 4.266693 2.417972 1.532674 2.501548 0.000000 5.135504 2.762500 7.836423 3.108430 2.453202 1.531123 2.518779 2.484321 0.000000 5.327725 2.355307 4.148914 2.969937 2.889774 2.636938 1.490662 3.442843 3.844753 0.000000 6.108360 2.946508 3.690204 3.251039 3.983128 3.812575 2.507992 4.787318 4.757984 1.401334 0.000000 4.946333 3.513359 3.586512 3.709209 3.007834 3.134704 2.515283 3.504446 4.592697 1.394700 2.402556 0.000000 2.802363 3.991101 5.737649 1.215852 1.356255 2.457868 2.971761 3.709699 3.109789 3.022555 3.692106 3.321335 0.000000 6.462524 4.298963 2.428923 4.128796 4.864694 4.961031 3.778432 5.824800 6.030452 2.408302 1.392488 2.743201 4.439051 0.000000 6.156911 5.037971 1.342773 4.699306 4.942855 5.248802 4.299610 5.865792 6.535258 2.808974 2.434004 2.394148 4.657110 1.392359 0.000000 5.407705 4.706892 2.319742 4.519686 4.125142 4.471736 3.792266 4.832466 5.906758 2.427533 2.798264 1.377741 4.161478 2.397219 1.392978 0.000000 6.951712 2.893217 4.909786 3.447931 4.702681 4.313213 2.966947 5.464698 4.814160 2.549581 1.501227 3.805741 4.281401 2.481327 3.783236 4.298008 0.000000 1.725003 5.404921 5.720544 2.355655 2.396548 3.767374 4.321212 4.772430 4.458554 4.048785 4.595137 3.951931 1.475936 4.970743 4.901814 4.415796 5.341864 0.000000 7.889403 7.143163 1.422264 6.515581 7.174920 7.569256 6.548718 8.269186 8.756594 5.082387 4.274011 4.799488 6.636971 2.882061 2.408002 3.650086 5.175403 6.613665 0.000000 2.572298 6.209924 5.276357 2.981313 3.638918 4.918600 5.166172 5.981569 5.629664 4.580154 4.769886 4.454861 2.537920 4.811950 4.706227 4.537208 5.499230 1.370634 5.971188 0.000000 9.119533 7.327571 2.426088 7.378226 8.009294 8.156871 6.943220 8.767087 9.320850 5.539625 4.633093 5.390983 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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:2.7099,2.8354,-.6983;1.3819,-3.5873,.3338;-3.5496,.2968,-.9521;1.6577,-.1441,1.636;2.5244,-.274,-.4624;2.6732,-1.735,-.4535;1.328,-2.4547,-.0998;3.1042,-2.1847,-1.8617;3.7487,-2.1505,.5652;.0209,-1.757,-.307;-.968,-1.8048,.6956;-.2383,-1.0359,-1.4808;1.9714,.4098,.5876;-2.1718,-1.1243,.4909;-2.4193,-.4127,-.6877;-1.4408,-.3821,-1.6864;-.7382,-2.5058,2.0111;1.7293,1.8548,.3722;-4.6604,.2978,-.0296;.7059,2.5861,.9358;-5.4566,-.9989,-.1517;-5.4828,1.5274,-.3855;.7196,3.9425,.4871;-.3242,2.0419,1.8858;1.7297,4.2242,-.3875;3.2042,-3.2704,-1.8776;4.0725,-1.743,-2.1134;2.3825,-1.9007,-2.6314;3.8566,-3.2346,.5719;4.7003,-1.6911,.2873;3.4721,-1.8207,1.5655;2.5451,.1887,-1.3582;.5081,-.991,-2.263;-2.9111,-1.1511,1.2798;-1.639,.1671,-2.5982;-.6369,-3.5828,1.871;.1881,-2.1486,2.4676;-1.5624,-2.313,2.7006;-4.2727,.4124,.9895;-4.8342,-1.8729,.047;-6.2879,-.9999,.5584;-5.8626,-1.0903,-1.1624;-4.8787,2.4321,-.2933;-6.3452,1.611,.2806;-5.843,1.4551,-1.4148;-.0056,4.6781,.811;-.6893,1.0682,1.5563;.1049,1.8967,2.88;-1.1684,2.7305,1.9651;1.969,5.1689,-.8522; 0.2516912 0.1693422 0.1198071 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 730 730 730 730 MxSgAt= 50 MxSgA2= 50. 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= 1.02D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 8.72D-07 NBFU= 704 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 730 730 730 730 MxSgAt= 50 MxSgA2= 50. 1 -6.82711945e-01 1.33473476e+00 -8.11629187e-01 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 -0.011613420 -0.006137711 -0.009058469 -0.008145172 0.011385008 0.004944268 0.006806611 -0.004645839 -0.007735930 -0.000636753 0.010303412 0.013269337 -0.002737340 -0.002631070 -0.005631762 -0.004978490 0.001304196 -0.002531883 0.006623935 -0.004269994 -0.002688732 -0.001662623 0.000768044 -0.005692701 -0.004769154 -0.001208337 0.004025734 -0.002507654 0.000848962 -0.000462846 0.000025448 0.002079122 0.002802296 -0.001933556 -0.002975282 -0.005482738 0.004609639 -0.010122753 -0.003372975 0.002413103 0.002749525 0.004636345 -0.007788966 -0.000246990 0.000940409 0.001088845 -0.002238606 -0.004614475 -0.000478923 0.001398017 0.004017779 -0.002868834 0.006142277 0.002484548 0.006806606 0.003549569 0.007088426 0.004174276 0.000274189 0.002150546 -0.000498830 0.004855137 0.000074010 0.003634123 -0.002004092 0.000159507 0.005673378 0.000465582 0.003368721 0.002291835 0.002589219 0.001635421 0.006167088 -0.008720393 -0.001589477 -0.000467262 0.001509016 0.000782117 -0.000643314 -0.001654444 0.000316575 0.001471544 0.000021141 -0.000090328 0.000498630 0.002216321 -0.000475425 -0.000149184 -0.001724606 -0.000891572 0.002406746 0.000116392 0.000936562 0.000559223 -0.000543055 -0.000997702 -0.000850263 -0.000566182 0.000397863 0.000656500 -0.000387437 -0.000674865 0.001509701 0.000058147 -0.000265897 -0.002099328 0.000829018 -0.001495933 -0.002049371 -0.001915760 -0.000594023 0.001692505 0.000308857 0.001074818 -0.001131214 -0.000711787 -0.000388581 -0.001671526 -0.000724122 0.000022063 0.001410278 0.000395922 0.001501586 0.000403852 -0.000795477 -0.001908464 -0.001279013 -0.001507608 -0.000090540 0.001151008 0.001162982 0.001498945 -0.000715303 0.000501994 -0.001969759 0.001106522 -0.000203495 0.000377337 -0.001502123 0.001431341 -0.000791469 -0.001796281 0.000411104 0.001377159 0.002073340 -0.000886609 0.000125932 -0.000280842 -0.000852843 -0.000511761 0.013269337 0.003600495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1456.18874934648 -1456.18874977914 -0.000000432661 -1456.18874977134 0.000000007798 -1456.18874978677 -0.000000015425 -1456.18874978735 -0.000000000582 -1456.18874978733 0.000000000023 -1456.18874978743 -0.000000000100 -1456.18874978750 -0.000000000066 -1456.18874978744 0.000000000059 -1456.18874979 9 1.451059739903e+03 -8.344025215839e+03 2.970097822811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323532129 LenY= 11322994107 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) PT126124.400S 2022-09-22T08:36:43.000 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 -0.330452 -0.172456 0.014185 -0.228467 0.007807 0.054464 -0.603216 -0.470924 -0.362357 0.835272 -0.003528 -0.284686 0.009362 0.068595 -0.269089 -0.348643 -0.418657 0.144346 -0.041267 0.439622 -0.408399 -0.512608 0.068652 -0.825844 -0.204557 0.175873 0.157136 0.143759 0.171116 0.143599 0.184383 0.229950 0.094485 0.111080 0.118235 0.188812 0.181335 0.119904 0.146047 0.154270 0.143118 0.153796 0.147862 0.142608 0.151730 0.122273 0.189394 0.187368 0.124424 0.160287 -0.00000 -88.88910 -19.15700 -19.11195 -19.09592 -14.34585 -10.28632 -10.26191 -10.24305 -10.24278 -10.23527 -10.21369 -10.20934 -10.19879 -10.19365 -10.18664 -10.18626 -10.18221 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3.63204 3.69296 3.72620 3.77799 3.78323 3.79338 3.79867 3.80775 3.81599 3.82435 3.83327 3.83697 3.84361 3.85196 3.86283 3.88944 3.90459 3.94698 4.01266 4.01673 4.04542 4.08372 4.08757 4.17480 4.18309 4.19604 4.22574 4.29206 4.33090 4.34816 4.36209 4.38453 4.41002 4.86058 4.87561 4.99842 5.11891 5.16782 5.21153 5.28528 5.34958 5.41247 5.77195 5.84292 5.86801 8.02247 17.30411 17.48463 17.53009 23.60656 23.66762 23.76357 23.80490 23.81613 23.89497 23.92104 23.94173 23.96394 23.96802 23.97057 23.98002 23.98784 24.00094 24.01409 24.06627 24.09414 24.11290 24.14657 24.18500 35.62632 49.98285 50.03319 50.06919 189.19966 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 -0.313258 -0.167596 0.001962 -0.235079 0.016581 0.082906 -0.767230 -0.444717 -0.361541 1.100423 -0.069815 -0.261458 0.204633 0.094143 -0.191895 -0.601753 -0.436285 0.148969 -0.024226 0.220660 -0.394360 -0.509953 0.028490 -0.776658 -0.217281 0.177388 0.158656 0.143850 0.172247 0.140835 0.182365 0.225814 0.099514 0.110811 0.121743 0.193447 0.187464 0.121505 0.145333 0.155883 0.143256 0.154192 0.149229 0.144029 0.152931 0.125176 0.194642 0.187057 0.123544 0.163421 -0.00000 -7.85836445e-01 1.32736731e+00 -7.62090619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9974 3.3738 -1.9370 4.3732 -142.3773 -161.3333 -157.2038 0.2769 -14.3141 1.8188 11.2609 -7.6952 -3.5657 0.2769 -14.3141 1.8188 -66.9061 104.0890 -9.0369 -2.6903 -10.1978 -2.3448 -0.9993 -6.5936 -10.0058 0.6649 -6844.3292 -4420.7187 -1274.5802 -92.2139 -92.8304 81.6685 -39.3536 -9.7583 -14.4842 -1961.8506 -1422.0100 -960.9975 -5.8849 -73.8368 -16.4037 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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:-.8965,-3.9985,-.3244;-3.0903,2.2497,.1508;3.1831,1.3688,-.813;-1.6168,-.7369,1.7435;-2.3401,-1.2284,-.3557;-3.2165,-.0558,-.4714;-2.4459,1.2772,-.1845;-3.7583,.0016,-1.9115;-4.3942,-.1771,.5113;-.9587,1.3372,-.3352;-.1763,1.9614,.6567;-.3183,.7663,-1.4438;-1.5589,-1.4499,.7472;1.2134,1.9831,.5074;1.839,1.414,-.6069;1.0567,.8102,-1.5964;-.787,2.5408,1.9081;-.602,-2.5765,.6554;4.0982,2.008,.1029;.6273,-2.6332,1.2764;4.122,3.5161,-.132;5.4483,1.3532,-.149;1.3289,-3.8329,.9453;1.1928,-1.5676,2.1733;.6429,-4.6583,.101;-4.3996,.8768,-2.0199;-4.3523,-.8923,-2.1217;-2.9619,.0723,-2.6563;-5.0423,.6943,.4256;-4.9636,-1.0796,.2765;-4.0293,-.2419,1.5353;-2.0837,-1.7015,-1.2086;-.9032,.2858,-2.217;1.8012,2.4451,1.2888;1.5458,.3745,-2.4584;-1.4199,3.3986,1.6768;-1.4175,1.7936,2.3962;-.0098,2.8513,2.6091;3.7822,1.7871,1.1292;3.1321,3.958,-.0069;4.8052,3.9974,.5729;4.4653,3.7272,-1.1481;5.3898,.2765,.0219;6.2034,1.7749,.5192;5.7629,1.5231,-1.1818;2.3145,-4.0646,1.3288;1.0207,-.5726,1.7607;.7092,-1.5896,3.1527;2.2664,-1.7162,2.3087;.9408,-5.6234,-.2805; Gaussian 16 GINC-FUENTE APULGAR Optimization isofetamid CONF15 gas 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:-.8965,-3.9985,-.3244;-3.0903,2.2497,.1508;3.1831,1.3688,-.813;-1.6168,-.7369,1.7435;-2.3401,-1.2284,-.3557;-3.2165,-.0558,-.4714;-2.4459,1.2772,-.1845;-3.7583,.0016,-1.9115;-4.3942,-.1771,.5113;-.9587,1.3372,-.3352;-.1763,1.9614,.6567;-.3183,.7663,-1.4438;-1.5589,-1.4499,.7472;1.2134,1.9831,.5074;1.839,1.414,-.6069;1.0567,.8102,-1.5964;-.787,2.5408,1.9081;-.602,-2.5765,.6554;4.0982,2.008,.1029;.6273,-2.6332,1.2764;4.122,3.5161,-.132;5.4483,1.3532,-.149;1.3289,-3.8329,.9453;1.1928,-1.5676,2.1733;.6429,-4.6583,.101;-4.3996,.8768,-2.0199;-4.3523,-.8923,-2.1217;-2.9619,.0723,-2.6563;-5.0423,.6943,.4256;-4.9636,-1.0796,.2765;-4.0293,-.2419,1.5353;-2.0837,-1.7015,-1.2086;-.9032,.2858,-2.217;1.8012,2.4451,1.2888;1.5458,.3745,-2.4584;-1.4199,3.3986,1.6768;-1.4175,1.7936,2.3962;-.0098,2.8513,2.6091;3.7822,1.7871,1.1292;3.1321,3.958,-.0069;4.8052,3.9974,.5729;4.4653,3.7272,-1.1481;5.3898,.2765,.0219;6.2034,1.7749,.5192;5.7629,1.5231,-1.1818;2.3145,-4.0646,1.3288;1.0207,-.5726,1.7607;.7092,-1.5896,3.1527;2.2664,-1.7162,2.3087;.9408,-5.6234,-.2805; Optimization isofetamid CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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/gas/CONF15/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 1.7519 1.7281 1.2139 1.3606 1.4439 1.2265 1.4686 1.3696 1.0085 1.5662 1.5397 1.5386 1.496 1.0905 1.0937 1.0927 1.0894 1.0926 1.0889 1.4091 1.4018 1.3979 1.5082 1.3841 1.0821 1.4809 1.3988 1.0814 1.3985 1.0827 1.0908 1.0927 1.0918 1.3784 1.5265 1.5215 1.0964 1.4287 1.5032 1.0912 1.0934 1.0931 1.0917 1.0929 1.0929 1.3655 1.0826 1.0908 1.0926 1.0923 1.0797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 91.2866 121.0193 122.2061 117.3664 117.4025 111.8092 108.2661 110.0899 108.2271 109.07 109.3288 118.1147 121.5622 120.321 109.2589 109.9004 112.5476 108.5122 107.9998 108.5257 110.0002 109.0724 110.415 109.495 108.7225 109.1177 119.9225 121.1609 118.9119 118.928 121.9629 119.0275 121.874 119.9379 118.1829 122.2196 121.5407 116.2096 121.557 118.0232 120.4156 125.1691 115.5374 119.2807 119.4331 121.5874 118.9731 111.1681 109.9763 110.7146 107.3201 109.0009 108.5623 122.9233 111.6219 125.4259 110.4604 105.4789 108.7792 112.6987 110.3412 108.9085 111.6015 125.1047 123.2843 111.6106 110.2041 109.8008 108.3432 108.259 108.5443 110.5435 110.226 110.1789 108.7753 108.4644 108.5996 113.8368 123.004 123.1591 111.2033 110.7349 110.3184 106.7181 109.0289 108.7334 111.6522 120.0075 128.3263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 25 25 18 18 19 19 15 15 15 13 13 13 32 32 32 6 6 32 32 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 2 2 6 6 7 7 12 12 7 7 11 11 10 10 17 17 10 10 10 14 14 14 10 10 33 33 4 4 5 5 11 11 34 34 3 3 14 14 1 1 13 13 3 3 3 22 22 22 39 39 39 3 3 3 21 21 21 39 39 39 18 18 24 24 18 18 18 23 23 23 20 20 46 46 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 23 23 23 23 18 18 25 25 15 15 19 19 19 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 13 20 23 50 14 16 21 22 39 7 8 9 7 8 9 4 18 4 18 2 10 2 10 2 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 14 17 14 17 16 33 16 33 15 34 15 34 36 37 38 36 37 38 15 35 15 35 1 20 1 20 3 16 3 16 12 35 12 35 23 24 23 24 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 46 25 46 47 48 49 47 48 49 1 50 1 50 177.839 -0.3016 0.1866 178.9353 -4.1358 177.1809 -77.4641 160.4838 43.7835 51.5425 170.6763 -69.8613 -108.2593 10.8745 130.3369 5.4579 -172.5752 165.2528 -12.7802 -158.0954 22.4207 82.7478 -96.7361 -36.1041 144.412 -179.1076 61.9344 -59.1416 -57.7358 -176.6938 62.2302 60.952 -58.006 -179.082 179.8985 -59.9948 59.902 56.8743 176.981 -63.1222 -61.288 58.8187 178.7155 45.7173 -135.0899 -134.8169 44.3759 178.7893 2.1068 -0.4217 -177.1041 -179.832 1.01 -0.6312 -179.7892 0.6905 -178.5631 177.4717 -1.782 -66.5976 52.1172 172.0898 116.7232 -124.5621 -4.5895 1.4142 -179.5151 -179.4136 -0.3428 152.3925 -29.7289 -29.56 148.3186 -178.554 0.0839 0.682 179.3199 177.6418 -1.4534 -1.1243 179.7805 0.3347 179.2412 -177.7499 1.1566 58.763 179.1927 -61.2902 176.4621 -63.1082 56.4089 -61.5529 58.8768 178.3938 -58.996 -179.286 60.8761 -179.5933 60.1166 -59.7212 57.6164 -62.6737 177.4885 -0.1996 179.7468 -179.1294 0.817 -43.1338 75.3416 -164.2362 135.6499 -105.8747 14.5475 -0.0311 -178.6497 -179.9774 1.404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00173 0.00210 0.00236 0.00286 0.00291 0.00307 0.00355 0.00553 0.00709 0.01134 0.01240 0.01376 0.01536 0.01577 0.01677 0.01850 0.01920 0.02112 0.02156 0.02319 0.02420 0.02595 0.02703 0.02911 0.03001 0.03365 0.03501 0.03961 0.04210 0.04376 0.04486 0.04493 0.04508 0.04549 0.04607 0.04657 0.04680 0.04778 0.05074 0.05595 0.05620 0.05677 0.05705 0.05848 0.05917 0.06486 0.07003 0.07501 0.09558 0.10755 0.11022 0.11891 0.11975 0.12178 0.12198 0.12292 0.12369 0.12462 0.12480 0.12572 0.12733 0.13266 0.14191 0.14401 0.14730 0.14797 0.14847 0.14859 0.15066 0.15386 0.15569 0.15883 0.16393 0.16864 0.17718 0.17847 0.18183 0.18679 0.18856 0.18893 0.19276 0.19517 0.19742 0.20657 0.21296 0.21742 0.22510 0.23322 0.24065 0.24918 0.25225 0.25920 0.27270 0.28119 0.28394 0.28528 0.29657 0.30509 0.30885 0.31505 0.32608 0.32876 0.33247 0.33331 0.33396 0.33444 0.33532 0.33557 0.33590 0.33629 0.33639 0.33678 0.33805 0.34151 0.34238 0.34374 0.34392 0.34530 0.34560 0.34700 0.34837 0.35178 0.35477 0.36120 0.36163 0.36354 0.36461 0.36791 0.37966 0.40128 0.40892 0.43835 0.44576 0.45268 0.46680 0.47230 0.48970 0.49915 0.51424 0.54884 0.55414 0.78030 0.81821 Angle between quadratic step and forces= 77.30 degrees. 1 2 0.00036472 0.00000006 0.00000003 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 3.31058 3.26555 2.29397 2.57112 2.72854 2.31779 2.77518 2.58809 1.90571 2.95964 2.90968 2.90759 2.82707 2.06065 2.06674 2.06486 2.05873 2.06478 2.05781 2.66275 2.64898 2.64156 2.85013 2.61560 2.04488 2.79858 2.64342 2.04363 2.64276 2.04604 2.06122 2.06489 2.06321 2.60475 2.88465 2.87527 2.07183 2.69986 2.84073 2.06207 2.06615 2.06557 2.06303 2.06530 2.06532 2.58046 2.04579 2.06131 2.06465 2.06414 2.04026 1.59325 2.11219 2.13290 2.04843 2.04906 1.95144 1.88960 1.92143 1.88892 1.90363 1.90815 2.06149 2.12166 2.10000 1.90693 1.91812 1.96433 1.89390 1.88495 1.89413 1.91987 1.90367 1.92710 1.91105 1.89757 1.90446 2.09304 2.11466 2.07540 2.07568 2.12865 2.07742 2.12710 2.09331 2.06268 2.13313 2.12129 2.02824 2.12157 2.05989 2.10165 2.18461 2.01651 2.08184 2.08450 2.12210 2.07647 1.94025 1.91945 1.93233 1.87309 1.90242 1.89477 2.14542 1.94817 2.18909 1.92790 1.84095 1.89856 1.96696 1.92582 1.90081 1.94781 2.18349 2.15172 1.94797 1.92342 1.91639 1.89095 1.88948 1.89445 1.92935 1.92381 1.92298 1.89849 1.89306 1.89542 1.98683 2.14683 2.14953 1.94086 1.93269 1.92542 1.86258 1.90291 1.89776 1.94870 2.09453 2.23972 3.10388 -0.00526 0.00326 3.12301 -0.07218 3.09239 -1.35200 2.80097 0.76417 0.89959 2.97886 -1.21931 -1.88948 0.18980 2.27481 0.09526 -3.01200 2.88421 -0.22306 -2.75928 0.39132 1.44422 -1.68836 -0.63014 2.52046 -3.12602 1.08096 -1.03221 -1.00768 -3.08389 1.08612 1.06381 -1.01240 -3.12557 3.13982 -1.04711 1.04549 0.99264 3.08890 -1.10169 -1.06968 1.02658 3.11917 0.79792 -2.35776 -2.35300 0.77451 3.12046 0.03677 -0.00736 -3.09105 -3.13866 0.01763 -0.01102 -3.13791 0.01205 -3.11651 3.09747 -0.03110 -1.16235 0.90962 3.00353 2.03720 -2.17402 -0.08010 0.02468 -3.13313 -3.13136 -0.00598 2.65975 -0.51887 -0.51592 2.58865 -3.11636 0.00146 0.01190 3.12972 3.10043 -0.02537 -0.01962 3.13776 0.00584 3.12835 -3.10232 0.02019 1.02561 3.12750 -1.06972 3.07985 -1.10145 0.98452 -1.07430 1.02759 3.11356 -1.02967 -3.12913 1.06249 -3.13449 1.04923 -1.04233 1.00560 -1.09386 3.09776 -0.00348 3.13717 -3.12640 0.01426 -0.75283 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-0.00010 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00006 -0.00012 -0.00007 -0.00013 -0.00007 -0.00003 -0.00000 0.00004 0.00008 0.00008 0.00002 0.00002 -0.00003 -0.00001 -0.00007 -0.00005 0.00030 0.00029 0.00026 0.00035 0.00033 0.00031 -0.00001 -0.00002 -0.00000 -0.00002 -0.00011 -0.00019 -0.00011 -0.00018 0.00001 0.00004 -0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00005 0.00011 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 0.00008 0.00009 0.00009 0.00007 0.00008 0.00007 0.00009 0.00009 0.00009 -0.00000 0.00003 -0.00006 -0.00003 -0.00008 -0.00005 -0.00005 -0.00001 0.00002 0.00001 0.00002 0.00007 -0.00001 0.00004 3.31058 3.26557 2.29398 2.57116 2.72852 2.31777 2.77519 2.58809 1.90571 2.95966 2.90966 2.90761 2.82701 2.06066 2.06674 2.06486 2.05872 2.06478 2.05781 2.66276 2.64900 2.64157 2.85014 2.61560 2.04489 2.79859 2.64340 2.04363 2.64276 2.04603 2.06121 2.06490 2.06321 2.60474 2.88466 2.87528 2.07183 2.69986 2.84075 2.06207 2.06615 2.06557 2.06303 2.06530 2.06532 2.58045 2.04580 2.06131 2.06464 2.06414 2.04025 1.59325 2.11215 2.13292 2.04845 2.04906 1.95145 1.88962 1.92141 1.88892 1.90364 1.90813 2.06149 2.12169 2.09997 1.90695 1.91814 1.96436 1.89386 1.88493 1.89411 1.91988 1.90368 1.92710 1.91104 1.89755 1.90447 2.09305 2.11466 2.07539 2.07569 2.12864 2.07742 2.12711 2.09329 2.06270 2.13313 2.12128 2.02826 2.12156 2.05990 2.10165 2.18459 2.01651 2.08186 2.08449 2.12212 2.07647 1.94027 1.91940 1.93235 1.87309 1.90244 1.89477 2.14539 1.94817 2.18912 1.92789 1.84098 1.89855 1.96696 1.92581 1.90081 1.94782 2.18348 2.15172 1.94797 1.92344 1.91638 1.89094 1.88947 1.89445 1.92934 1.92381 1.92300 1.89848 1.89305 1.89541 1.98683 2.14684 2.14951 1.94087 1.93269 1.92543 1.86260 1.90289 1.89775 1.94869 2.09451 2.23974 3.10384 -0.00523 0.00323 3.12294 -0.07169 3.09286 -1.35235 2.80061 0.76380 0.89955 2.97884 -1.21935 -1.88966 0.18964 2.27463 0.09528 -3.01199 2.88437 -0.22290 -2.75923 0.39138 1.44425 -1.68832 -0.63009 2.52052 -3.12615 1.08084 -1.03234 -1.00779 -3.08399 1.08602 1.06370 -1.01249 -3.12567 3.13974 -1.04718 1.04542 0.99256 3.08882 -1.10176 -1.06976 1.02650 3.11911 0.79786 -2.35789 -2.35307 0.77437 3.12039 0.03675 -0.00736 -3.09101 -3.13858 0.01771 -0.01100 -3.13790 0.01202 -3.11652 3.09740 -0.03115 -1.16204 0.90990 3.00380 2.03755 -2.17369 -0.07980 0.02468 -3.13315 -3.13136 -0.00600 2.65964 -0.51906 -0.51603 2.58846 -3.11634 0.00151 0.01190 3.12975 3.10043 -0.02535 -0.01965 3.13775 0.00582 3.12839 -3.10228 0.02029 1.02559 3.12749 -1.06972 3.07986 -1.10142 0.98455 -1.07430 1.02760 3.11357 -1.02959 -3.12904 1.06258 -3.13442 1.04931 -1.04226 1.00568 -1.09377 3.09785 -0.00348 3.13720 -3.12646 0.01423 -0.75290 1.31491 -2.86652 2.36753 -1.84784 0.25392 -0.00052 -3.11796 -3.14120 0.02454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001757 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.682465e-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 1.7519 1.7281 1.2139 1.3606 1.4439 1.2265 1.4686 1.3696 1.0085 1.5662 1.5397 1.5386 1.496 1.0905 1.0937 1.0927 1.0894 1.0926 1.0889 1.4091 1.4018 1.3979 1.5082 1.3841 1.0821 1.4809 1.3988 1.0814 1.3985 1.0827 1.0908 1.0927 1.0918 1.3784 1.5265 1.5215 1.0964 1.4287 1.5032 1.0912 1.0934 1.0931 1.0917 1.0929 1.0929 1.3655 1.0826 1.0908 1.0926 1.0923 1.0797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 91.2866 121.0193 122.2061 117.3664 117.4025 111.8092 108.2661 110.0899 108.2271 109.07 109.3288 118.1147 121.5622 120.321 109.2589 109.9004 112.5476 108.5122 107.9998 108.5257 110.0002 109.0724 110.415 109.495 108.7225 109.1177 119.9225 121.1609 118.9119 118.928 121.9629 119.0275 121.874 119.9379 118.1829 122.2196 121.5407 116.2096 121.557 118.0232 120.4156 125.1691 115.5374 119.2807 119.4331 121.5874 118.9731 111.1681 109.9763 110.7146 107.3201 109.0009 108.5623 122.9233 111.6219 125.4259 110.4604 105.4789 108.7792 112.6987 110.3412 108.9085 111.6015 125.1047 123.2843 111.6106 110.2041 109.8008 108.3432 108.259 108.5443 110.5435 110.226 110.1789 108.7753 108.4644 108.5996 113.8368 123.004 123.1591 111.2033 110.7349 110.3184 106.7181 109.0289 108.7334 111.6522 120.0075 128.3263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 25 25 18 18 19 19 15 15 15 13 13 13 32 32 32 6 6 32 32 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 2 2 6 6 7 7 12 12 7 7 11 11 10 10 17 17 10 10 10 14 14 14 10 10 33 33 4 4 5 5 11 11 34 34 3 3 14 14 1 1 13 13 3 3 3 22 22 22 39 39 39 3 3 3 21 21 21 39 39 39 18 18 24 24 18 18 18 23 23 23 20 20 46 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 23 23 23 18 18 25 25 15 15 19 19 19 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 13 20 23 50 14 16 21 22 39 7 8 9 7 8 9 4 18 4 18 2 10 2 10 2 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 14 17 14 17 16 33 16 33 15 34 15 34 36 37 38 36 37 38 15 35 15 35 1 20 1 20 3 16 3 16 12 35 12 35 23 24 23 24 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 46 25 46 47 48 49 47 48 49 1 50 1 177.839 -0.3016 0.1866 178.9353 -4.1358 177.1809 -77.4641 160.4838 43.7835 51.5425 170.6763 -69.8613 -108.2593 10.8745 130.3369 5.4579 -172.5752 165.2528 -12.7802 -158.0954 22.4207 82.7478 -96.7361 -36.1041 144.412 -179.1076 61.9344 -59.1416 -57.7358 -176.6938 62.2302 60.952 -58.006 -179.082 179.8985 -59.9948 59.902 56.8743 176.981 -63.1222 -61.288 58.8187 178.7155 45.7173 -135.0899 -134.8169 44.3759 178.7893 2.1068 -0.4217 -177.1041 -179.832 1.01 -0.6312 -179.7892 0.6905 -178.5631 177.4717 -1.782 -66.5976 52.1172 172.0898 116.7232 -124.5621 -4.5895 1.4142 -179.5151 -179.4136 -0.3428 152.3925 -29.7289 -29.56 148.3186 -178.554 0.0839 0.682 179.3199 177.6418 -1.4534 -1.1243 179.7805 0.3347 179.2412 -177.7499 1.1566 58.763 179.1927 -61.2902 176.4621 -63.1082 56.4089 -61.5529 58.8768 178.3938 -58.996 -179.286 60.8761 -179.5933 60.1166 -59.7212 57.6164 -62.6737 177.4885 -0.1996 179.7468 -179.1294 0.817 -43.1338 75.3416 -164.2362 135.6499 -105.8747 14.5475 -0.0311 -178.6497 -179.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 733 A 708 A 708 1114 733 96 96 2466.7416789757 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 -0.0627756383 0.000000 6.639229 0.000000 6.759515 6.407840 0.000000 3.928534 3.691541 5.831709 0.000000 3.123819 3.594029 6.120470 2.274037 0.000000 4.577043 2.391300 6.565120 2.815739 1.468561 0.000000 5.500282 1.213915 5.664675 2.908691 2.513673 1.566172 0.000000 5.168161 3.123033 7.159531 4.300007 2.438221 1.539738 2.516395 0.000000 5.247385 2.778412 7.845922 3.089492 2.465025 1.538628 2.528817 2.511264 0.000000 5.336130 2.369133 4.169342 3.009280 2.913969 2.656446 1.496022 3.479452 3.848687 0.000000 6.082909 2.971635 3.714356 3.246034 3.985181 3.818922 2.515273 4.823590 4.731241 1.409066 0.000000 4.928608 3.525222 3.608441 3.755563 3.041431 3.165550 2.524544 3.554844 4.617896 1.401781 2.420812 0.000000 2.842981 4.048239 5.732869 1.226519 1.369556 2.485204 3.015227 3.743397 3.116794 3.049555 3.681914 3.354239 0.000000 6.397203 4.326676 2.449572 4.115410 4.866844 4.973828 3.790406 5.873257 6.009273 2.417633 1.397852 2.762947 4.419140 0.000000 6.071160 5.056707 1.360579 4.700334 4.950768 5.266535 4.307781 5.918317 6.529478 2.811848 2.440778 2.402902 4.645543 1.398836 0.000000 5.343922 4.724625 2.333987 4.549264 4.151286 4.502813 3.805151 4.892533 5.926948 2.435127 2.814528 1.384114 4.176324 2.413726 1.398488 0.000000 6.910768 2.911660 4.953753 3.385062 4.663003 4.278562 2.954161 5.464882 4.727483 2.551516 1.508226 3.821452 4.227170 2.504942 3.806637 4.321494 0.000000 1.751886 5.453298 5.661130 2.365984 2.420835 3.802528 4.353808 4.816413 4.489782 4.052810 4.557743 3.957413 1.480943 4.909930 4.845174 4.392207 5.271581 0.000000 7.823589 7.192756 1.443879 6.548861 7.220536 7.621927 6.591027 8.355125 8.778492 5.119950 4.310485 4.841468 6.661445 2.913148 2.441454 3.684191 5.235309 6.588948 0.000000 2.597807 6.239444 5.187903 2.974958 3.666373 4.946979 5.183570 6.028130 5.642034 4.569107 4.705318 4.455372 2.541570 4.716542 4.625506 4.504979 5.400901 1.378375 5.913154 0.000000 9.038378 7.328069 2.440466 7.385058 8.019873 8.168611 6.939155 8.810027 9.304732 5.531868 4.638344 5.384999 7.596458 3.349413 3.139448 4.343053 5.404785 7.749514 1.526492 7.211848 0.000000 8.302376 8.590828 2.360606 7.607019 8.207726 8.784554 7.894650 9.470759 9.982623 6.409730 5.714503 5.939299 7.600116 4.331568 3.638800 4.655815 6.672498 7.259184 1.521527 6.416084 2.537269 0.000000 2.567517 7.560388 5.795535 4.347418 4.683733 6.077388 6.452775 6.981745 6.804901 5.796810 5.993563 5.438211 3.749313 5.833683 5.495476 5.300340 6.784427 2.321872 6.518829 1.428702 7.935378 6.712928 0.000000 4.063624 6.083332 4.636999 2.961192 4.357933 5.359225 5.185652 6.607627 5.992415 4.399855 4.077715 4.562177 3.101462 3.922147 4.127569 4.459032 4.568220 2.557895 5.051019 1.503250 6.303844 5.659860 2.580356 0.000000 1.728057 7.852413 6.604124 4.814749 4.568453 6.033744 6.697152 6.718317 6.754369 6.221055 6.693270 5.721604 3.944526 6.678273 6.229372 5.740861 7.558912 2.488218 7.508559 2.341516 8.887010 7.700181 1.365520 3.761533 0.000000 6.238256 2.882895 7.693913 4.950856 3.382833 2.160434 2.710417 1.090450 2.741908 3.858820 5.116339 4.123248 4.597872 6.254363 6.419144 5.473093 5.590034 5.788324 8.831711 6.961030 9.118509 10.035417 7.986900 7.404912 7.782251 0.000000 4.982086 4.077885 7.975435 4.737742 2.698276 2.171016 3.477637 1.093671 2.728731 4.436114 5.770771 4.414011 4.042828 6.793898 6.778332 5.694855 6.382478 4.961187 9.207151 6.274853 9.757349 10.246278 7.094340 7.046287 6.638917 1.772713 0.000000 5.125909 3.554941 6.545204 4.671375 2.714986 2.203406 2.797869 1.092677 3.485315 3.316716 4.722723 2.990037 3.983605 5.576133 5.389699 4.220983 5.626457 4.853065 7.823380 5.972254 8.271209 8.869003 6.828838 6.578364 6.555582 1.766185 1.774669 0.000000 6.306573 2.511020 8.345454 3.939425 3.407288 2.168147 2.730115 2.755101 1.089431 4.203383 5.033609 5.080943 4.103108 6.387637 6.995451 6.426462 4.869773 5.519725 9.240105 6.628783 9.605088 10.527040 7.833171 6.859073 7.815229 2.535118 3.079286 3.770028 0.000000 5.042011 3.822223 8.576124 3.670139 2.702706 2.158684 3.479328 2.721992 1.092637 4.717460 5.684192 5.286314 3.456946 6.898444 7.298848 6.581972 5.763026 4.626814 9.574927 5.888195 10.189907 10.700813 6.900945 6.460339 6.653599 3.069101 2.481951 3.732950 1.781914 0.000000 5.233022 3.001152 7.754190 2.471478 2.720758 2.173029 2.787910 3.466001 1.088946 3.926972 4.524613 4.864433 2.860626 5.787344 6.462788 6.064760 4.288901 4.239167 8.553965 5.241071 9.129389 9.757404 6.477147 5.425323 6.587174 3.745429 3.728356 4.336746 1.770383 1.777363 0.000000 2.732696 4.298090 6.109233 3.140602 1.008457 2.129603 3.170583 2.489764 3.258870 3.355958 4.531476 3.043347 2.040582 5.233752 5.045414 4.039941 5.421460 2.536864 7.327794 3.793791 8.178801 8.196689 4.563805 4.710668 4.229927 3.559434 2.575842 2.452182 4.142951 3.299395 3.666701 0.000000 4.683761 3.774517 4.454496 4.152180 2.796746 2.918048 2.737497 2.885374 4.454740 2.156379 3.405044 1.082106 3.497009 3.844946 3.374228 2.121666 4.702671 4.066213 5.776046 4.802827 6.327317 6.764520 5.652146 5.206050 5.675205 3.551461 3.645949 2.115787 4.927710 4.956640 4.912283 2.521838 0.000000 7.169406 5.025939 2.735947 4.691955 5.774866 5.876189 4.644563 6.864430 6.772203 3.388432 2.131663 3.844171 5.172456 1.081442 2.158236 3.398725 2.663023 5.602875 2.621783 5.212235 2.924348 4.069551 6.305113 4.153779 7.294547 7.201186 7.786845 6.624272 7.116473 7.694806 6.424593 6.206750 4.926199 0.000000 5.444512 5.640757 2.525269 5.375262 4.700078 5.178112 4.681791 5.345235 6.663849 3.421607 3.897147 2.158234 4.821153 3.390323 2.143586 1.082716 5.403841 4.797619 3.967816 4.882530 4.681719 4.639085 5.416189 5.034783 5.717962 5.982700 6.041997 4.522139 7.198840 7.208758 6.885596 4.364068 2.462512 4.288863 0.000000 7.680856 2.537465 5.613012 4.140645 5.136800 4.446872 3.002842 5.466545 4.794787 2.917151 2.156988 4.228478 4.938721 3.210143 4.446725 4.852431 1.090753 6.116603 5.904252 6.382280 5.830744 7.395236 7.770792 5.633370 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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:2.7099,2.8354,-.6983;1.3819,-3.5873,.3338;-3.5496,.2968,-.9521;1.6577,-.1441,1.636;2.5244,-.274,-.4624;2.6732,-1.735,-.4535;1.328,-2.4547,-.0998;3.1042,-2.1847,-1.8617;3.7487,-2.1505,.5652;.0209,-1.757,-.307;-.968,-1.8048,.6956;-.2383,-1.0359,-1.4808;1.9714,.4098,.5876;-2.1718,-1.1243,.4909;-2.4193,-.4127,-.6877;-1.4408,-.3821,-1.6864;-.7382,-2.5058,2.0111;1.7293,1.8548,.3722;-4.6604,.2978,-.0296;.7059,2.5861,.9358;-5.4566,-.9989,-.1517;-5.4828,1.5274,-.3855;.7196,3.9425,.4871;-.3242,2.0419,1.8858;1.7297,4.2242,-.3875;3.2042,-3.2704,-1.8776;4.0725,-1.743,-2.1134;2.3825,-1.9007,-2.6314;3.8566,-3.2346,.5719;4.7003,-1.6911,.2873;3.4721,-1.8207,1.5655;2.5451,.1887,-1.3582;.5081,-.991,-2.263;-2.9111,-1.1511,1.2798;-1.639,.1671,-2.5982;-.6369,-3.5828,1.871;.1881,-2.1486,2.4676;-1.5624,-2.313,2.7006;-4.2727,.4124,.9895;-4.8342,-1.8729,.047;-6.2879,-.9999,.5584;-5.8626,-1.0903,-1.1624;-4.8787,2.4321,-.2933;-6.3452,1.611,.2806;-5.843,1.4551,-1.4148;-.0056,4.6781,.811;-.6893,1.0682,1.5563;.1049,1.8967,2.88;-1.1684,2.7305,1.9651;1.969,5.1689,-.8522; 0.2516912 0.1693422 0.1198071 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= 1.02D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 8.72D-07 NBFU= 704 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 730 730 730 730 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.18874978760 -1456.18874978752 0.000000000080 -1456.18874979 2 1.451059739660e+03 -8.344025215458e+03 2.970097822673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323532129 LenY= 11322994107 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 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. 15482 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 780000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.89% of shell-pairs survive, threshold= 0.20 IRatSp=77. 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= 3.04D+02 7.64D+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= 9.46D+01 1.87D+00. 150 vectors produced by pass 2 Test12= 5.84D-14 1.00D-09 XBig12= 1.11D+00 1.08D-01. 150 vectors produced by pass 3 Test12= 5.84D-14 1.00D-09 XBig12= 4.32D-03 4.82D-03. 150 vectors produced by pass 4 Test12= 5.84D-14 1.00D-09 XBig12= 1.13D-05 1.99D-04. 125 vectors produced by pass 5 Test12= 5.84D-14 1.00D-09 XBig12= 1.73D-08 8.24D-06. 43 vectors produced by pass 6 Test12= 5.84D-14 1.00D-09 XBig12= 2.19D-11 4.21D-07. 3 vectors produced by pass 7 Test12= 5.84D-14 1.00D-09 XBig12= 2.72D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 921 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.758 -31.235 278.594 -23.019 -17.948 225.661 434.320 -58.118 423.001 -49.645 -48.990 398.874 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67409.400S 2022-09-22T10:57:41.000 -88.88910 -19.15700 -19.11195 -19.09592 -14.34585 -10.28632 -10.26191 -10.24305 -10.24278 -10.23527 -10.21369 -10.20934 -10.19879 -10.19365 -10.18664 -10.18626 -10.18221 -10.17933 -10.17458 -10.17328 -10.17167 -10.17162 -10.16606 -10.15569 -10.15364 -7.97523 -5.93812 -5.93439 -5.93123 -1.07288 -1.05271 -1.04619 -0.93965 -0.89542 -0.86754 -0.80970 -0.80215 -0.77698 -0.77415 -0.75423 -0.74651 -0.70573 -0.70182 -0.69268 -0.68651 -0.65930 -0.64098 -0.62076 -0.59810 -0.58780 -0.58229 -0.56214 -0.54475 -0.53656 -0.51792 -0.50656 -0.49228 -0.47368 -0.47273 -0.46353 -0.45862 -0.45118 -0.44529 -0.43688 -0.43054 -0.42737 -0.42083 -0.41844 -0.41497 -0.41353 -0.40795 -0.40517 -0.40198 -0.39997 -0.39223 -0.38911 -0.38450 -0.38252 -0.37826 -0.37491 -0.37255 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0.84330 0.85019 0.85768 0.86805 0.87995 0.88573 0.89218 0.90067 0.90255 0.90940 0.91946 0.93041 0.93657 0.93941 0.94771 0.94883 0.96570 0.97012 0.97595 0.98182 0.98842 0.99543 0.99926 1.01143 1.01794 1.02398 1.03292 1.04072 1.05240 1.05499 1.05821 1.07245 1.07708 1.08156 1.08764 1.09745 1.10454 1.11593 1.12270 1.14301 1.14420 1.14855 1.17066 1.17503 1.18835 1.19355 1.20361 1.21358 1.22275 1.23059 1.25503 1.25595 1.26570 1.27197 1.27918 1.28846 1.29493 1.32001 1.32755 1.33536 1.34066 1.34834 1.35971 1.35987 1.38001 1.39198 1.39739 1.40299 1.41759 1.41870 1.43299 1.44353 1.44906 1.45778 1.46366 1.47080 1.47169 1.47755 1.49081 1.50661 1.50776 1.51477 1.52290 1.53118 1.53427 1.53672 1.54331 1.54848 1.55347 1.55876 1.56544 1.57105 1.57360 1.57917 1.58198 1.58464 1.59014 1.59581 1.59777 1.60997 1.61280 1.62094 1.62552 1.63071 1.63373 1.64174 1.64704 1.66461 1.66789 1.66813 1.67961 1.68329 1.68591 1.69097 1.69677 1.70825 1.71183 1.72221 1.73349 1.73667 1.74404 1.74837 1.75784 1.76232 1.76560 1.77251 1.78093 1.78843 1.79218 1.79669 1.80585 1.81144 1.81630 1.82229 1.82854 1.83919 1.84779 1.85361 1.86602 1.87661 1.89128 1.89275 1.89988 1.90807 1.91359 1.92614 1.93033 1.93803 1.95049 1.96440 1.97073 1.97196 1.97911 1.98461 1.99754 2.00109 2.01024 2.02031 2.03094 2.03787 2.04131 2.04586 2.05009 2.05884 2.06466 2.07395 2.08121 2.08242 2.10162 2.11133 2.12206 2.13623 2.13794 2.15381 2.15767 2.16903 2.17332 2.19283 2.19872 2.20858 2.22120 2.22669 2.24526 2.25031 2.26149 2.28856 2.29775 2.30299 2.32228 2.33530 2.35898 2.36355 2.37061 2.37937 2.38553 2.39690 2.41280 2.43244 2.43798 2.45701 2.46504 2.47776 2.49182 2.49950 2.50374 2.50659 2.51770 2.51943 2.52481 2.53203 2.54083 2.55458 2.55543 2.56216 2.57030 2.57451 2.58131 2.58744 2.59258 2.59879 2.60723 2.61974 2.62140 2.63771 2.64233 2.64743 2.65932 2.66636 2.67612 2.68128 2.69171 2.69605 2.70636 2.70808 2.71590 2.71818 2.72825 2.73262 2.74608 2.75178 2.76150 2.78001 2.78976 2.80605 2.81185 2.82407 2.82867 2.83411 2.84307 2.85319 2.85878 2.86596 2.88187 2.88338 2.88512 2.91025 2.91215 2.91435 2.92816 2.93530 2.95464 2.97310 2.98803 2.99794 3.00644 3.01275 3.03040 3.03303 3.04237 3.04416 3.07059 3.07231 3.10004 3.11022 3.12390 3.12600 3.13829 3.14970 3.15298 3.17422 3.19833 3.21973 3.23054 3.23678 3.25227 3.28012 3.31419 3.31916 3.33499 3.37494 3.38535 3.38821 3.39786 3.41327 3.43600 3.44358 3.47616 3.50957 3.53192 3.55897 3.60227 3.61887 3.63204 3.69296 3.72620 3.77799 3.78323 3.79338 3.79867 3.80775 3.81599 3.82435 3.83327 3.83697 3.84361 3.85196 3.86283 3.88944 3.90459 3.94698 4.01266 4.01673 4.04542 4.08372 4.08757 4.17480 4.18309 4.19604 4.22574 4.29206 4.33090 4.34816 4.36209 4.38453 4.41002 4.86058 4.87561 4.99842 5.11891 5.16782 5.21153 5.28528 5.34958 5.41247 5.77195 5.84292 5.86801 8.02247 17.30411 17.48463 17.53009 23.60656 23.66762 23.76357 23.80490 23.81613 23.89497 23.92104 23.94173 23.96394 23.96802 23.97057 23.98002 23.98784 24.00094 24.01409 24.06627 24.09414 24.11290 24.14657 24.18500 35.62632 49.98285 50.03319 50.06919 189.19966 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 -0.313258 -0.167596 0.001962 -0.235078 0.016581 0.082906 -0.767230 -0.444717 -0.361541 1.100423 -0.069815 -0.261458 0.204633 0.094143 -0.191895 -0.601753 -0.436285 0.148969 -0.024226 0.220660 -0.394360 -0.509953 0.028490 -0.776658 -0.217281 0.177388 0.158656 0.143850 0.172247 0.140835 0.182365 0.225814 0.099514 0.110811 0.121743 0.193447 0.187464 0.121505 0.145333 0.155883 0.143256 0.154192 0.149229 0.144029 0.152931 0.125176 0.194642 0.187057 0.123544 0.163421 -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 -0.313258 -0.167596 0.001962 -0.235078 0.242396 0.082906 -0.767230 0.035177 0.133906 1.100423 -0.069815 -0.161944 0.204633 0.204954 -0.191895 -0.480010 0.066132 0.148969 0.121108 0.220660 0.058972 -0.063764 0.153666 -0.271414 -0.053860 -0.00000 -7.85836167e-01 1.32736712e+00 -7.62090493e-01 3.06757598e+02 -3.12349719e+01 2.78594074e+02 -2.30186540e+01 -1.79484432e+01 2.25661453e+02 -1.7049 -0.0017 0.0009 0.0011 2.0478 3.3511 16.5030 24.3195 34.4940 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 16.4976 24.3094 34.4933 52.7039 58.6127 69.3358 86.6807 89.2908 107.9529 114.0760 132.3484 157.8899 163.2623 173.3146 189.4999 211.3633 211.9271 216.8565 224.1791 241.9371 242.8615 253.9040 265.9703 271.3421 282.4155 327.9699 335.2751 356.9056 365.8334 389.6243 403.8518 420.9287 427.4850 448.0914 455.2047 468.1317 473.8634 486.0650 507.1530 538.9579 549.8944 564.3203 610.8225 611.9731 632.1325 672.4384 692.3008 716.2319 720.3337 744.8727 771.6340 778.8182 816.5840 830.5953 842.1523 850.9619 868.1474 882.3159 896.7973 926.0585 945.3612 947.0190 958.8917 959.4039 964.7304 970.8008 996.6485 999.8428 1040.6895 1043.8783 1048.6331 1058.6775 1063.4427 1097.0361 1133.6286 1137.5630 1143.4275 1159.3099 1174.7388 1196.9245 1202.6238 1213.6173 1236.4849 1249.7141 1261.5826 1272.8967 1285.8507 1317.2016 1336.6633 1368.3525 1387.1591 1395.6627 1399.6812 1410.1526 1415.2134 1420.1280 1421.1358 1423.1477 1438.6589 1450.9978 1481.3142 1481.9097 1482.0867 1483.0178 1490.2453 1492.8690 1494.1008 1495.5732 1501.5791 1505.0663 1514.3113 1522.7985 1525.4087 1530.7934 1579.1614 1600.8156 1638.7352 1699.9805 1746.0379 3013.6844 3030.4285 3030.5182 3035.0064 3036.5374 3038.3411 3046.0660 3094.3765 3096.1978 3096.7070 3104.0591 3105.9116 3109.9677 3112.7291 3112.7974 3117.1637 3120.1930 3124.6465 3145.5727 3184.4143 3193.4506 3195.9460 3201.3260 3237.3734 3615.2852 5.3605 4.2596 3.9717 4.3662 4.2067 4.4866 1.2829 3.1100 2.7637 4.2592 5.6649 2.3889 2.1403 2.8891 2.6545 1.4706 1.6273 1.8297 2.5701 2.1524 2.6691 1.4566 2.3436 3.5019 1.1781 2.7223 4.2312 3.5143 4.2871 3.3114 5.7585 5.0303 3.3386 2.5909 2.2103 1.9910 3.1380 3.7806 3.1607 4.4544 5.4096 4.4850 3.4556 3.0785 3.8448 5.1180 4.9142 1.4570 3.8659 4.9485 5.2849 4.7432 5.1043 1.6543 3.5998 2.9921 1.4741 4.4403 1.2844 2.8083 1.4523 2.4124 1.2891 1.5463 1.6025 1.8476 2.3856 3.2601 1.4379 1.7589 1.7271 1.5128 1.5355 1.7027 1.8305 1.9789 1.8900 2.0465 2.8607 1.6142 2.0514 2.0559 3.0152 1.7659 4.0436 3.3385 3.3717 1.8806 4.2747 1.3040 1.2224 2.9305 1.2187 1.3412 1.2532 1.2193 1.2233 1.2553 2.8413 3.5294 1.0521 1.0664 1.0678 1.1014 1.0487 1.0828 1.1559 1.0536 1.1813 1.0971 1.0579 1.1257 1.6517 2.1184 5.9728 7.0663 5.6499 8.8292 12.2498 1.0843 1.0365 1.0351 1.0352 1.0361 1.0356 1.0384 1.1018 1.1014 1.1026 1.1017 1.1019 1.1025 1.1016 1.1010 1.1005 1.0996 1.0992 1.1032 1.0868 1.0909 1.0892 1.0943 1.0977 1.0779 0.0009 0.0015 0.0028 0.0071 0.0085 0.0127 0.0057 0.0146 0.0190 0.0327 0.0585 0.0351 0.0336 0.0511 0.0562 0.0387 0.0431 0.0507 0.0761 0.0742 0.0928 0.0553 0.0977 0.1519 0.0554 0.1725 0.2802 0.2638 0.3381 0.2962 0.5534 0.5251 0.3595 0.3065 0.2698 0.2571 0.4152 0.5263 0.4790 0.7623 0.9638 0.8415 0.7596 0.6793 0.9052 1.3635 1.3877 0.4404 1.1819 1.6177 1.8540 1.6951 2.0053 0.6724 1.5042 1.2766 0.6546 2.0366 0.6086 1.4189 0.7647 1.2747 0.6984 0.8386 0.8787 1.0260 1.3962 1.9202 0.9175 1.1292 1.1189 0.9990 1.0232 1.2074 1.3860 1.5088 1.4559 1.6205 2.3260 1.3625 1.7481 1.7841 2.7161 1.6250 3.7918 3.1871 3.2846 1.9224 4.4999 1.4385 1.3859 3.3632 1.4067 1.5714 1.4788 1.4488 1.4556 1.4979 3.4649 4.3780 1.3603 1.3798 1.3819 1.4272 1.3722 1.4218 1.5203 1.3885 1.5694 1.4642 1.4293 1.5380 2.2645 2.9248 8.7757 10.6690 8.9394 15.0334 22.0033 5.8024 5.6080 5.6010 5.6183 5.6288 5.6328 5.6764 6.2160 6.2209 6.2295 6.2545 6.2626 6.2828 6.2885 6.2857 6.3002 6.3074 6.3232 6.4315 6.4931 6.5549 6.5550 6.6077 6.7785 8.3005 0.1743 0.2032 0.7976 2.6900 1.2951 0.2713 1.1460 0.0892 1.0740 0.9241 7.1584 1.1611 7.0109 1.9785 0.5922 0.2549 1.1502 0.4918 1.5089 0.6457 2.5715 0.1467 0.1339 2.4946 0.9116 0.8446 15.6792 1.2926 7.8615 0.5817 1.7476 2.3514 3.4236 4.5074 27.3031 56.2021 13.3440 2.6966 4.2255 4.9170 2.0684 4.3108 4.5492 24.4701 5.7553 13.2457 2.2179 21.4183 14.2874 2.0513 18.8899 20.5525 13.4955 26.7306 11.9785 7.0648 19.1554 11.0317 1.2268 14.8419 0.6412 5.2515 1.3320 3.0947 3.7375 12.7974 1.7607 70.1396 0.7367 27.7316 2.4272 1.4764 10.9012 3.3229 167.3842 5.2411 48.0240 7.4439 18.8330 8.3685 73.5355 3.1736 44.6470 8.8277 126.6618 216.3567 113.4548 4.2444 144.7410 4.3403 10.6435 6.1094 14.2264 22.3542 12.3830 40.7740 9.0076 18.9472 7.1410 23.0683 0.4954 24.5929 9.0282 3.7598 1.2837 21.8180 7.6045 3.9307 14.0106 3.3803 11.4028 43.6316 144.3044 100.0764 63.1972 41.3933 240.8489 167.0905 220.7429 15.5036 16.9548 13.6405 25.1427 18.8521 25.0891 28.9387 30.3520 10.0464 2.5934 9.4142 41.1093 19.3566 29.8381 6.3755 5.8563 3.6728 15.7436 7.0623 7.4011 5.3003 10.7512 7.2257 0.2497 15.7888 0.16 0.02 0.06 -0.04 0.03 0.02 -0.08 -0.05 0.02 0.01 0.02 -0.02 -0.01 0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.03 0.01 -0.07 -0.00 -0.04 -0.02 -0.00 -0.05 -0.04 0.03 0.02 -0.03 0.03 0.03 -0.05 0.03 0.02 0.02 0.02 -0.02 -0.04 0.00 0.03 -0.06 -0.01 0.02 -0.06 0.01 0.02 -0.02 0.04 0.03 0.08 0.03 -0.00 -0.11 -0.13 -0.02 0.09 0.06 -0.02 -0.02 -0.18 -0.06 -0.18 -0.18 -0.03 0.16 0.07 0.01 0.03 0.08 -0.07 0.21 0.05 0.06 -0.09 -0.00 -0.04 -0.07 -0.02 -0.06 -0.09 0.01 -0.02 -0.03 -0.00 -0.05 -0.02 -0.02 -0.07 0.01 0.00 -0.05 0.01 0.02 -0.02 -0.05 0.04 0.02 -0.04 -0.00 0.03 -0.08 0.00 0.02 -0.02 0.04 0.04 -0.01 0.04 0.01 -0.00 0.05 0.04 -0.15 -0.11 -0.00 0.03 -0.14 -0.04 -0.05 -0.24 -0.08 0.02 -0.20 -0.07 -0.25 -0.14 -0.01 -0.21 -0.25 -0.06 -0.15 -0.20 -0.04 0.18 0.09 0.00 0.03 0.08 -0.09 -0.02 0.08 -0.05 0.04 0.09 -0.12 0.27 0.05 0.09 -0.10 -0.02 -0.09 -0.03 0.03 0.04 -0.00 0.02 -0.04 0.10 -0.02 0.02 0.02 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.02 0.02 -0.05 -0.02 -0.02 0.01 -0.04 -0.04 -0.00 0.04 0.02 0.00 0.08 0.03 -0.00 0.01 0.00 0.05 -0.01 0.01 0.01 0.08 0.01 0.00 0.04 -0.01 0.00 0.01 -0.01 0.00 0.11 0.04 0.03 -0.02 0.02 -0.04 -0.02 -0.08 0.08 -0.02 0.12 0.03 -0.06 -0.09 -0.08 -0.06 -0.13 0.02 -0.03 0.11 0.18 -0.03 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isofetamid CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 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5.531720 2.850195 4.662352 5.558591 5.413843 6.938083 5.917451 4.849094 4.429897 5.266333 3.309117 4.474034 4.942996 5.332400 4.565997 2.988237 5.807763 2.148585 6.964587 6.482416 3.207662 1.092564 4.328283 7.677219 7.343307 7.069899 6.762664 6.380643 5.185123 5.180174 5.911985 4.576653 6.003592 5.620809 4.067146 4.531447 4.994035 6.828605 7.392402 7.802199 5.932383 6.960048 7.349677 3.468325 1.751913 0.000000 4.705967 7.005678 4.483621 4.044512 5.343810 6.367723 6.114034 7.553662 7.068393 5.168600 4.713856 5.188901 4.140273 4.247213 4.299034 4.805848 5.254154 3.420651 4.700089 2.143175 6.064445 5.058315 2.686652 1.092297 4.020603 8.360411 8.007114 7.428632 7.923012 7.537046 6.512083 5.594193 5.876795 4.309641 5.255077 6.336313 5.088995 5.112054 3.995244 6.189328 6.488728 6.812877 4.353880 5.557913 5.907830 2.545089 1.777613 1.775773 0.000000 2.453155 8.855616 7.362227 5.875035 5.485022 6.951126 7.687419 7.508837 7.664912 7.215320 7.723632 6.615642 4.972179 7.652060 7.102001 6.567843 8.627217 3.541175 8.267620 3.385729 9.678405 8.307066 2.204276 4.746979 1.079657 8.590636 7.334184 7.301785 8.729830 7.471141 7.547117 5.038885 6.486061 8.264544 6.409673 9.528849 8.230352 9.004049 8.060729 9.832511 10.402901 10.030349 7.395532 9.114203 8.668142 2.627952 5.448268 5.302037 4.870996 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:2.7099,2.8354,-.6983;1.3819,-3.5873,.3338;-3.5496,.2968,-.9521;1.6577,-.1441,1.636;2.5244,-.274,-.4624;2.6732,-1.735,-.4535;1.328,-2.4547,-.0998;3.1042,-2.1847,-1.8617;3.7487,-2.1505,.5652;.0209,-1.757,-.307;-.968,-1.8048,.6956;-.2383,-1.0359,-1.4808;1.9714,.4098,.5876;-2.1718,-1.1243,.4909;-2.4193,-.4127,-.6877;-1.4408,-.3821,-1.6864;-.7382,-2.5058,2.0111;1.7293,1.8548,.3722;-4.6604,.2978,-.0296;.7059,2.5861,.9358;-5.4566,-.9989,-.1517;-5.4828,1.5274,-.3855;.7196,3.9425,.4871;-.3242,2.0419,1.8858;1.7297,4.2242,-.3875;3.2042,-3.2704,-1.8776;4.0725,-1.743,-2.1134;2.3825,-1.9007,-2.6314;3.8566,-3.2346,.5719;4.7003,-1.6911,.2873;3.4721,-1.8207,1.5655;2.5451,.1887,-1.3582;.5081,-.991,-2.263;-2.9111,-1.1511,1.2798;-1.639,.1671,-2.5982;-.6369,-3.5828,1.871;.1881,-2.1486,2.4676;-1.5624,-2.313,2.7006;-4.2727,.4124,.9895;-4.8342,-1.8729,.047;-6.2879,-.9999,.5584;-5.8626,-1.0903,-1.1624;-4.8787,2.4321,-.2933;-6.3452,1.611,.2806;-5.843,1.4551,-1.4148;-.0056,4.6781,.811;-.6893,1.0682,1.5563;.1049,1.8967,2.88;-1.1684,2.7305,1.9651;1.969,5.1689,-.8522; 0.2516912 0.1693422 0.1198071 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= 1.02D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 8.72D-07 NBFU= 704 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 730 730 730 730 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.18874978750 -1456.18874978745 0.000000000053 -1456.18874979 2 1.451059739708e+03 -8.344025216352e+03 2.970097823520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323532129 LenY= 11322994107 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. PT724.700S 2022-09-22T10:59:14.000 -88.88910 -19.15700 -19.11195 -19.09592 -14.34585 -10.28632 -10.26191 -10.24305 -10.24278 -10.23527 -10.21369 -10.20934 -10.19879 -10.19365 -10.18664 -10.18626 -10.18221 -10.17933 -10.17458 -10.17328 -10.17167 -10.17162 -10.16606 -10.15569 -10.15364 -7.97523 -5.93812 -5.93439 -5.93123 -1.07288 -1.05271 -1.04619 -0.93965 -0.89542 -0.86754 -0.80970 -0.80215 -0.77698 -0.77415 -0.75423 -0.74651 -0.70573 -0.70182 -0.69268 -0.68651 -0.65930 -0.64098 -0.62076 -0.59810 -0.58780 -0.58229 -0.56214 -0.54475 -0.53656 -0.51792 -0.50656 -0.49228 -0.47368 -0.47273 -0.46353 -0.45862 -0.45118 -0.44529 -0.43688 -0.43054 -0.42737 -0.42083 -0.41844 -0.41497 -0.41353 -0.40795 -0.40517 -0.40198 -0.39997 -0.39223 -0.38911 -0.38450 -0.38252 -0.37826 -0.37491 -0.37255 -0.37024 -0.36745 -0.36119 -0.35531 -0.35225 -0.35116 -0.32782 -0.31828 -0.28854 -0.27138 -0.26256 -0.25740 -0.24657 -0.24101 -0.22678 -0.05482 -0.04486 -0.01686 -0.00957 -0.00274 -0.00166 0.00672 0.01288 0.01472 0.01761 0.01899 0.02246 0.02419 0.03107 0.03729 0.03884 0.04191 0.04585 0.04740 0.05059 0.05099 0.05334 0.05638 0.06042 0.06222 0.06559 0.06855 0.07200 0.07581 0.07743 0.08421 0.08459 0.08881 0.09239 0.09611 0.09842 0.10338 0.10350 0.10582 0.10856 0.11233 0.11617 0.11765 0.11820 0.12114 0.12569 0.13001 0.13460 0.13503 0.13775 0.13908 0.14045 0.14236 0.14778 0.15270 0.15461 0.15519 0.15980 0.16225 0.16558 0.16831 0.17081 0.17431 0.17763 0.17828 0.17906 0.18339 0.18374 0.18764 0.19000 0.19122 0.19492 0.19529 0.19774 0.20337 0.20578 0.20871 0.20922 0.21152 0.21424 0.21594 0.21907 0.22230 0.22401 0.22770 0.23082 0.23116 0.23246 0.23457 0.23986 0.24198 0.24308 0.24341 0.24429 0.25074 0.25427 0.25555 0.25808 0.25982 0.26300 0.26664 0.26966 0.27251 0.27461 0.27921 0.28056 0.28365 0.28946 0.29159 0.29206 0.29507 0.29691 0.29978 0.30151 0.30653 0.31123 0.31359 0.31868 0.32286 0.32650 0.33177 0.33306 0.33946 0.34168 0.34561 0.34984 0.35231 0.35435 0.35937 0.36401 0.36630 0.36957 0.37329 0.37633 0.38171 0.38236 0.38624 0.39444 0.39810 0.40058 0.40739 0.41088 0.41615 0.42072 0.42316 0.42730 0.43797 0.44260 0.44688 0.45454 0.45589 0.46463 0.47234 0.47466 0.48175 0.48250 0.49595 0.49738 0.50597 0.50672 0.51033 0.51717 0.52186 0.52332 0.52732 0.53214 0.53523 0.54773 0.54858 0.55899 0.56012 0.56698 0.57226 0.58025 0.58662 0.59190 0.59501 0.59827 0.60404 0.60612 0.61048 0.61423 0.62152 0.62479 0.63143 0.63950 0.64361 0.64605 0.64756 0.65430 0.65887 0.66540 0.66612 0.67292 0.67805 0.68032 0.68563 0.68826 0.69569 0.69858 0.70085 0.70387 0.70591 0.71239 0.71459 0.71831 0.72142 0.72379 0.72947 0.73128 0.73327 0.73681 0.74568 0.74881 0.75470 0.75725 0.76243 0.76589 0.77141 0.77359 0.78086 0.78938 0.79203 0.80085 0.80264 0.80530 0.80575 0.81295 0.82018 0.82492 0.83300 0.84058 0.84330 0.85019 0.85768 0.86805 0.87995 0.88573 0.89218 0.90067 0.90255 0.90940 0.91946 0.93041 0.93657 0.93941 0.94771 0.94883 0.96570 0.97012 0.97595 0.98182 0.98842 0.99543 0.99926 1.01143 1.01794 1.02398 1.03292 1.04072 1.05240 1.05499 1.05821 1.07245 1.07708 1.08156 1.08764 1.09745 1.10454 1.11593 1.12270 1.14301 1.14420 1.14855 1.17066 1.17503 1.18835 1.19355 1.20361 1.21358 1.22275 1.23059 1.25503 1.25595 1.26570 1.27197 1.27918 1.28846 1.29493 1.32001 1.32755 1.33536 1.34066 1.34834 1.35971 1.35987 1.38001 1.39198 1.39739 1.40299 1.41759 1.41870 1.43299 1.44353 1.44906 1.45778 1.46366 1.47080 1.47169 1.47755 1.49081 1.50661 1.50776 1.51477 1.52290 1.53118 1.53427 1.53672 1.54331 1.54848 1.55347 1.55876 1.56544 1.57105 1.57360 1.57917 1.58198 1.58464 1.59014 1.59581 1.59777 1.60997 1.61280 1.62094 1.62552 1.63071 1.63373 1.64174 1.64704 1.66461 1.66789 1.66813 1.67961 1.68329 1.68591 1.69097 1.69677 1.70825 1.71183 1.72221 1.73349 1.73667 1.74404 1.74837 1.75784 1.76232 1.76560 1.77251 1.78093 1.78843 1.79218 1.79669 1.80585 1.81144 1.81630 1.82229 1.82854 1.83919 1.84779 1.85361 1.86602 1.87661 1.89128 1.89275 1.89988 1.90807 1.91359 1.92614 1.93033 1.93803 1.95049 1.96440 1.97073 1.97196 1.97911 1.98461 1.99754 2.00109 2.01024 2.02031 2.03094 2.03787 2.04131 2.04586 2.05009 2.05884 2.06466 2.07395 2.08121 2.08242 2.10162 2.11133 2.12206 2.13623 2.13794 2.15381 2.15767 2.16903 2.17332 2.19283 2.19872 2.20858 2.22120 2.22669 2.24526 2.25031 2.26149 2.28856 2.29775 2.30299 2.32228 2.33530 2.35898 2.36355 2.37061 2.37937 2.38553 2.39690 2.41280 2.43244 2.43798 2.45701 2.46504 2.47776 2.49182 2.49950 2.50374 2.50659 2.51770 2.51943 2.52481 2.53203 2.54083 2.55458 2.55543 2.56216 2.57030 2.57451 2.58131 2.58744 2.59258 2.59879 2.60723 2.61974 2.62140 2.63771 2.64233 2.64743 2.65932 2.66636 2.67612 2.68128 2.69171 2.69605 2.70636 2.70808 2.71590 2.71818 2.72825 2.73262 2.74608 2.75178 2.76150 2.78001 2.78976 2.80605 2.81185 2.82407 2.82867 2.83411 2.84307 2.85319 2.85878 2.86596 2.88187 2.88338 2.88512 2.91025 2.91215 2.91435 2.92816 2.93530 2.95464 2.97310 2.98803 2.99794 3.00644 3.01275 3.03040 3.03303 3.04237 3.04416 3.07059 3.07231 3.10004 3.11022 3.12390 3.12600 3.13829 3.14970 3.15298 3.17422 3.19833 3.21973 3.23054 3.23678 3.25227 3.28012 3.31419 3.31916 3.33499 3.37493 3.38535 3.38821 3.39786 3.41327 3.43600 3.44358 3.47616 3.50957 3.53192 3.55897 3.60227 3.61887 3.63204 3.69296 3.72620 3.77799 3.78323 3.79338 3.79867 3.80775 3.81599 3.82435 3.83327 3.83697 3.84361 3.85196 3.86283 3.88944 3.90459 3.94698 4.01266 4.01673 4.04542 4.08372 4.08757 4.17480 4.18309 4.19604 4.22574 4.29206 4.33090 4.34816 4.36209 4.38453 4.41002 4.86058 4.87561 4.99842 5.11891 5.16782 5.21153 5.28528 5.34958 5.41247 5.77195 5.84292 5.86801 8.02247 17.30411 17.48463 17.53009 23.60656 23.66762 23.76357 23.80490 23.81613 23.89497 23.92104 23.94173 23.96394 23.96802 23.97057 23.98002 23.98784 24.00094 24.01409 24.06627 24.09414 24.11290 24.14657 24.18500 35.62632 49.98285 50.03319 50.06919 189.19966 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 -0.313258 -0.167596 0.001962 -0.235078 0.016581 0.082906 -0.767230 -0.444717 -0.361541 1.100423 -0.069815 -0.261458 0.204633 0.094143 -0.191895 -0.601753 -0.436285 0.148969 -0.024226 0.220660 -0.394360 -0.509953 0.028490 -0.776658 -0.217281 0.177388 0.158656 0.143850 0.172247 0.140835 0.182365 0.225814 0.099514 0.110811 0.121743 0.193447 0.187464 0.121505 0.145333 0.155883 0.143256 0.154192 0.149229 0.144029 0.152931 0.125176 0.194642 0.187057 0.123544 0.163421 -0.00000 -1.9974 3.3738 -1.9370 4.3732 -142.3773 -161.3333 -157.2038 0.2769 -14.3141 1.8188 11.2609 -7.6952 -3.5657 0.2769 -14.3141 1.8188 -66.9061 104.0890 -9.0369 -2.6903 -10.1978 -2.3448 -0.9993 -6.5936 -10.0058 0.6649 -6844.3292 -4420.7187 -1274.5802 -92.2139 -92.8304 81.6685 -39.3536 -9.7583 -14.4842 -1961.8506 -1422.0100 -960.9975 -5.8849 -73.8368 -16.4037 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-09-22T00:00:00.000 0 Wavefunction isofetamid CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1456.1887498 RMSD=4.124e-10 Dipole=1.385634,-0.7874827,-0.6481615 Quadrupole=3.6608177,-1.1545641,-2.5062536,6.8573705,9.6048041,4.5021721 PG=C01 [X(C20H25N1O3S1)] 0 -0.8965374684 -3.998549745 -0.3243730133 0 -3.0903095727 2.2497246531 0.1507968623 0 3.1830917383 1.3688436571 -0.8129968988 0 -1.6168333294 -0.7368669306 1.7434714885 0 -2.3400567224 -1.228438409 -0.3557070282 0 -3.2164855208 -0.055765442 -0.4713870098 0 -2.4458574959 1.2771616877 -0.1844525657 0 -3.7582927782 0.0016070972 -1.9115072459 0 -4.3941518931 -0.1771202846 0.5113400115 0 -0.9586593271 1.3372072768 -0.3351787274 0 -0.1762842452 1.9613623579 0.6566811512 0 -0.318320508 0.7662953156 -1.4437880025 0 -1.5588746788 -1.4499046275 0.7471945301 0 1.213399938 1.9831372033 0.5073672704 0 1.8389768798 1.4140413436 -0.6068698502 0 1.0566519765 0.8102449168 -1.5963977612 0 -0.7870456316 2.5407856302 1.9080737201 0 -0.6019793007 -2.576456478 0.655418063 0 4.0982229301 2.0079778725 0.1028798304 0 0.627278873 -2.6332270578 1.2764013093 0 4.1219646681 3.516097618 -0.1320464634 0 5.4483472156 1.3531929316 -0.1490428809 0 1.3289020604 -3.8329362444 0.9453250294 0 1.1927659037 -1.5675774543 2.1732711539 0 0.6429216098 -4.6583068354 0.1010275002 0 -4.3996248825 0.876835487 -2.0199061154 0 -4.352297389 -0.8923214596 -2.1216639722 0 -2.9618923859 0.072252121 -2.6562879014 0 -5.0423267761 0.6943018541 0.4255872166 0 -4.9635544554 -1.0796190459 0.2765366946 0 -4.0292839446 -0.2419452754 1.5352899196 0 -2.0837016705 -1.7015144938 -1.2086238475 0 -0.9032472855 0.2857707561 -2.2170342959 0 1.8012007092 2.4450746526 1.2887901017 0 1.5457962745 0.3744865548 -2.4584456107 0 -1.419873665 3.3985533438 1.6767613602 0 -1.4174885149 1.7936463496 2.3962306552 0 -0.0097626218 2.8512605788 2.6091278365 0 3.7822051586 1.7870786575 1.1292088321 0 3.1321022794 3.957951505 -0.0069299702 0 4.8052171457 3.9973670242 0.5729258463 0 4.4653029916 3.7272048551 -1.1480764643 0 5.3898263772 0.2765431027 0.0219082367 0 6.2033810291 1.774934814 0.5191720725 0 5.7629008483 1.5230924843 -1.1818385809 0 2.3144512355 -4.0646096896 1.3287516172 0 1.0207269498 -0.5725601224 1.7607322771 0 0.7091827957 -1.5896424999 3.1527388322 0 2.2663960515 -1.7162254511 2.3086808365 0 0.9408469196 -5.623376296 -0.2804693386 Gaussian 16 22-Sep-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 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:-.8965,-3.9985,-.3244;-3.0903,2.2497,.1508;3.1831,1.3688,-.813;-1.6168,-.7369,1.7435;-2.3401,-1.2284,-.3557;-3.2165,-.0558,-.4714;-2.4459,1.2772,-.1845;-3.7583,.0016,-1.9115;-4.3942,-.1771,.5113;-.9587,1.3372,-.3352;-.1763,1.9614,.6567;-.3183,.7663,-1.4438;-1.5589,-1.4499,.7472;1.2134,1.9831,.5074;1.839,1.414,-.6069;1.0567,.8102,-1.5964;-.787,2.5408,1.9081;-.602,-2.5765,.6554;4.0982,2.008,.1029;.6273,-2.6332,1.2764;4.122,3.5161,-.132;5.4483,1.3532,-.149;1.3289,-3.8329,.9453;1.1928,-1.5676,2.1733;.6429,-4.6583,.101;-4.3996,.8768,-2.0199;-4.3523,-.8923,-2.1217;-2.9619,.0723,-2.6563;-5.0423,.6943,.4256;-4.9636,-1.0796,.2765;-4.0293,-.2419,1.5353;-2.0837,-1.7015,-1.2086;-.9032,.2858,-2.217;1.8012,2.4451,1.2888;1.5458,.3745,-2.4584;-1.4199,3.3986,1.6768;-1.4175,1.7936,2.3962;-.0098,2.8513,2.6091;3.7822,1.7871,1.1292;3.1321,3.958,-.0069;4.8052,3.9974,.5729;4.4653,3.7272,-1.1481;5.3898,.2765,.0219;6.2034,1.7749,.5192;5.7629,1.5231,-1.1818;2.3145,-4.0646,1.3288;1.0207,-.5726,1.7607;.7092,-1.5896,3.1527;2.2664,-1.7162,2.3087;.9408,-5.6234,-.2805; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum isofetamid CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 2466.7416789757 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 -0.0627756383 0.000000 6.639229 0.000000 6.759515 6.407840 0.000000 3.928534 3.691541 5.831709 0.000000 3.123819 3.594029 6.120470 2.274037 0.000000 4.577043 2.391300 6.565120 2.815739 1.468561 0.000000 5.500282 1.213915 5.664675 2.908691 2.513673 1.566172 0.000000 5.168161 3.123033 7.159531 4.300007 2.438221 1.539738 2.516395 0.000000 5.247385 2.778412 7.845922 3.089492 2.465025 1.538628 2.528817 2.511264 0.000000 5.336130 2.369133 4.169342 3.009280 2.913969 2.656446 1.496022 3.479452 3.848687 0.000000 6.082909 2.971635 3.714356 3.246034 3.985181 3.818922 2.515273 4.823590 4.731241 1.409066 0.000000 4.928608 3.525222 3.608441 3.755563 3.041431 3.165550 2.524544 3.554844 4.617896 1.401781 2.420812 0.000000 2.842981 4.048239 5.732869 1.226519 1.369556 2.485204 3.015227 3.743397 3.116794 3.049555 3.681914 3.354239 0.000000 6.397203 4.326676 2.449572 4.115410 4.866844 4.973828 3.790406 5.873257 6.009273 2.417633 1.397852 2.762947 4.419140 0.000000 6.071160 5.056707 1.360579 4.700334 4.950768 5.266535 4.307781 5.918317 6.529478 2.811848 2.440778 2.402902 4.645543 1.398836 0.000000 5.343922 4.724625 2.333987 4.549264 4.151286 4.502813 3.805151 4.892533 5.926948 2.435127 2.814528 1.384114 4.176324 2.413726 1.398488 0.000000 6.910768 2.911660 4.953753 3.385062 4.663003 4.278562 2.954161 5.464882 4.727483 2.551516 1.508226 3.821452 4.227170 2.504942 3.806637 4.321494 0.000000 1.751886 5.453298 5.661130 2.365984 2.420835 3.802528 4.353808 4.816413 4.489782 4.052810 4.557743 3.957413 1.480943 4.909930 4.845174 4.392207 5.271581 0.000000 7.823589 7.192756 1.443879 6.548861 7.220536 7.621927 6.591027 8.355125 8.778492 5.119950 4.310485 4.841468 6.661445 2.913148 2.441454 3.684191 5.235309 6.588948 0.000000 2.597807 6.239444 5.187903 2.974958 3.666373 4.946979 5.183570 6.028130 5.642034 4.569107 4.705318 4.455372 2.541570 4.716542 4.625506 4.504979 5.400901 1.378375 5.913154 0.000000 9.038378 7.328069 2.440466 7.385058 8.019873 8.168611 6.939155 8.810027 9.304732 5.531868 4.638344 5.384999 7.596458 3.349413 3.139448 4.343053 5.404785 7.749514 1.526492 7.211848 0.000000 8.302376 8.590828 2.360606 7.607019 8.207726 8.784554 7.894650 9.470759 9.982623 6.409730 5.714503 5.939299 7.600116 4.331568 3.638800 4.655815 6.672498 7.259184 1.521527 6.416084 2.537269 0.000000 2.567517 7.560388 5.795535 4.347418 4.683733 6.077388 6.452775 6.981745 6.804901 5.796810 5.993563 5.438211 3.749313 5.833683 5.495476 5.300340 6.784427 2.321872 6.518829 1.428702 7.935378 6.712928 0.000000 4.063624 6.083332 4.636999 2.961192 4.357933 5.359225 5.185652 6.607627 5.992415 4.399855 4.077715 4.562177 3.101462 3.922147 4.127569 4.459032 4.568220 2.557895 5.051019 1.503250 6.303844 5.659860 2.580356 0.000000 1.728057 7.852413 6.604124 4.814749 4.568453 6.033744 6.697152 6.718317 6.754369 6.221055 6.693270 5.721604 3.944526 6.678273 6.229372 5.740861 7.558912 2.488218 7.508559 2.341516 8.887010 7.700181 1.365520 3.761533 0.000000 6.238256 2.882895 7.693913 4.950856 3.382833 2.160434 2.710417 1.090450 2.741908 3.858820 5.116339 4.123248 4.597872 6.254363 6.419144 5.473093 5.590034 5.788324 8.831711 6.961030 9.118509 10.035417 7.986900 7.404912 7.782251 0.000000 4.982086 4.077885 7.975435 4.737742 2.698276 2.171016 3.477637 1.093671 2.728731 4.436114 5.770771 4.414011 4.042828 6.793898 6.778332 5.694855 6.382478 4.961187 9.207151 6.274853 9.757349 10.246278 7.094340 7.046287 6.638917 1.772713 0.000000 5.125909 3.554941 6.545204 4.671375 2.714986 2.203406 2.797869 1.092677 3.485315 3.316716 4.722723 2.990037 3.983605 5.576133 5.389699 4.220983 5.626457 4.853065 7.823380 5.972254 8.271209 8.869003 6.828838 6.578364 6.555582 1.766185 1.774669 0.000000 6.306573 2.511020 8.345454 3.939425 3.407288 2.168147 2.730115 2.755101 1.089431 4.203383 5.033609 5.080943 4.103108 6.387637 6.995451 6.426462 4.869773 5.519725 9.240105 6.628783 9.605088 10.527040 7.833171 6.859073 7.815229 2.535118 3.079286 3.770028 0.000000 5.042011 3.822223 8.576124 3.670139 2.702706 2.158684 3.479328 2.721992 1.092637 4.717460 5.684192 5.286314 3.456946 6.898444 7.298848 6.581972 5.763026 4.626814 9.574927 5.888195 10.189907 10.700813 6.900945 6.460339 6.653599 3.069101 2.481951 3.732950 1.781914 0.000000 5.233022 3.001152 7.754190 2.471478 2.720758 2.173029 2.787910 3.466001 1.088946 3.926972 4.524613 4.864433 2.860626 5.787344 6.462788 6.064760 4.288901 4.239167 8.553965 5.241071 9.129389 9.757404 6.477147 5.425323 6.587174 3.745429 3.728356 4.336746 1.770383 1.777363 0.000000 2.732696 4.298090 6.109233 3.140602 1.008457 2.129603 3.170583 2.489764 3.258870 3.355958 4.531476 3.043347 2.040582 5.233752 5.045414 4.039941 5.421460 2.536864 7.327794 3.793791 8.178801 8.196689 4.563805 4.710668 4.229927 3.559434 2.575842 2.452182 4.142951 3.299395 3.666701 0.000000 4.683761 3.774517 4.454496 4.152180 2.796746 2.918048 2.737497 2.885374 4.454740 2.156379 3.405044 1.082106 3.497009 3.844946 3.374228 2.121666 4.702671 4.066213 5.776046 4.802827 6.327317 6.764520 5.652146 5.206050 5.675205 3.551461 3.645949 2.115787 4.927710 4.956640 4.912283 2.521838 0.000000 7.169406 5.025939 2.735947 4.691955 5.774866 5.876189 4.644563 6.864430 6.772203 3.388432 2.131663 3.844171 5.172456 1.081442 2.158236 3.398725 2.663023 5.602875 2.621783 5.212235 2.924348 4.069551 6.305113 4.153779 7.294547 7.201186 7.786845 6.624272 7.116473 7.694806 6.424593 6.206750 4.926199 0.000000 5.444512 5.640757 2.525269 5.375262 4.700078 5.178112 4.681791 5.345235 6.663849 3.421607 3.897147 2.158234 4.821153 3.390323 2.143586 1.082716 5.403841 4.797619 3.967816 4.882530 4.681719 4.639085 5.416189 5.034783 5.717962 5.982700 6.041997 4.522139 7.198840 7.208758 6.885596 4.364068 2.462512 4.288863 0.000000 7.680856 2.537465 5.613012 4.140645 5.136800 4.446872 3.002842 5.466545 4.794787 2.917151 2.156988 4.228478 4.938721 3.210143 4.446725 4.852431 1.090753 6.116603 5.904252 6.382280 5.830744 7.395236 7.770792 5.633370 8.464695 5.376182 6.437294 5.676039 4.690478 5.879824 4.481324 5.897186 5.011782 3.381562 5.919469 0.000000 6.420484 2.836954 5.625383 2.620941 4.190142 3.857453 2.825637 5.219902 4.036986 2.807037 2.143537 4.124241 3.641419 3.244270 4.446041 4.798909 1.092690 4.774231 5.977330 5.003229 6.328078 7.335674 6.426992 4.261568 7.151290 5.407027 6.019875 5.556647 4.269830 5.032230 3.421451 5.065073 4.880609 3.465652 5.861992 1.758797 0.000000 7.504112 3.986854 4.909462 4.025754 5.555579 5.312574 4.026964 6.527491 5.726663 3.444082 2.152138 4.568196 4.936250 2.582085 3.978200 4.794729 1.091806 5.798949 4.885484 5.679928 5.002721 6.296243 7.017033 4.600236 7.944191 6.678114 7.433196 6.645492 5.894661 6.740389 5.184361 6.293188 5.538221 2.277689 5.851023 1.776865 1.773574 0.000000 7.581361 6.957211 2.075095 5.991430 6.984297 7.412129 6.385490 8.324240 8.431646 4.982230 3.990400 4.947385 6.257086 2.650262 2.632349 3.976402 4.696036 6.203708 1.096364 5.432709 2.166958 2.144345 6.134906 4.364514 7.242600 8.814069 9.160649 7.921709 8.919731 9.243014 8.080916 7.214195 5.950188 2.093515 4.457377 5.473417 5.351841 4.207334 0.000000 8.923935 6.454559 2.712162 6.903449 7.547504 7.525305 6.191267 8.170534 8.603018 4.869330 3.920736 4.914941 7.198533 2.801038 2.916090 4.091694 4.586428 7.555168 2.178955 7.166918 1.091200 3.488546 8.053338 6.248662 8.969258 8.382855 9.165887 7.697696 8.812478 9.539241 8.444112 7.789624 5.886724 2.395618 4.622501 4.885512 5.581951 4.235545 2.534982 0.000000 9.861533 8.097641 3.385441 8.063863 8.900918 9.047993 7.781467 9.770988 10.102402 6.412751 5.382164 6.384168 8.378831 4.118564 4.106589 5.377309 5.931075 8.512328 2.162973 7.868597 1.093362 2.815406 8.575377 6.824919 9.616033 10.059305 10.725201 9.282367 10.387785 11.013289 9.846132 9.116379 7.358423 3.456326 5.739190 6.350495 6.848569 5.351982 2.498275 1.771186 0.000000 9.440080 7.807516 2.705219 8.079689 8.455718 8.589450 7.395635 9.060377 9.822798 5.982663 5.283908 5.633603 8.166103 4.044396 3.541358 4.508719 6.191511 8.286500 2.157633 7.814321 1.093053 2.756878 8.448377 7.055180 9.299875 9.352627 10.001898 8.414072 10.102967 10.678878 9.752570 8.506710 6.465870 3.831399 4.634793 6.536285 7.134984 5.908475 3.068671 1.769995 1.774930 0.000000 7.610171 8.707627 2.599974 7.285881 7.884076 8.626840 7.902010 9.354238 9.806711 6.446378 5.850055 5.913634 7.196604 4.537695 3.781243 4.656195 6.843841 6.666534 2.161634 5.720347 3.482225 1.091707 5.850780 5.064036 6.847781 10.018119 10.043412 8.773008 10.448316 10.444927 9.553994 7.828189 6.679500 4.380154 4.575840 7.671864 7.367397 6.517548 2.468254 4.318671 3.806563 3.759079 0.000000 9.189860 9.313099 3.325918 8.304445 9.098131 9.647101 8.692076 10.406144 10.775819 7.226088 6.383870 6.884995 8.408579 4.994337 4.521752 5.647573 7.168099 8.078744 2.158541 7.148301 2.790704 1.092911 7.442471 6.246175 8.513528 10.939709 11.203152 9.848092 11.297897 11.528564 10.478919 9.151323 7.759420 4.518915 5.702680 7.879731 7.848653 6.643007 2.496875 3.804615 2.626206 3.100321 1.776041 0.000000 8.693210 8.982385 2.610604 8.253807 8.597170 9.144775 8.272785 9.669564 10.436632 6.777223 6.232668 6.133727 8.134389 4.874732 3.967324 4.777948 7.313348 7.790604 2.157955 7.049294 2.786899 1.092921 7.271328 6.457177 8.128323 10.217482 10.441970 8.966658 10.955531 11.133634 10.314312 8.483394 6.858580 4.759110 4.553350 7.954948 8.027065 7.032716 3.055124 3.772274 3.180942 2.557931 1.772590 1.775073 0.000000 3.612151 8.394631 5.904578 5.167288 5.704885 7.064177 7.313334 7.994474 7.796544 6.531580 6.554981 6.160853 4.709304 6.201792 5.829951 5.822608 7.320256 3.342685 6.446776 2.213176 7.928944 6.431000 1.082588 2.864710 2.157265 8.983886 8.149498 7.799613 8.808242 7.936416 7.409345 5.600557 6.469312 6.530009 5.885513 8.352550 7.027521 7.407469 6.036255 8.173988 8.471756 8.454183 5.478264 7.062540 7.029743 0.000000 4.445331 5.240020 3.881875 2.642729 4.025464 4.816991 4.384338 6.054258 5.571200 3.458038 3.012064 3.722168 2.907118 2.853005 3.197133 3.630945 3.603148 2.805440 4.344955 2.153074 5.469681 5.192262 3.374895 1.090800 4.426136 6.765662 6.636613 5.982233 6.336259 6.186402 5.065841 4.441744 4.501226 3.152458 4.355922 4.661901 3.456542 3.674810 3.686798 5.301705 6.051238 6.230108 4.778443 5.823410 5.961434 3.748965 0.000000 4.524542 6.179688 5.531720 2.850195 4.662352 5.558591 5.413843 6.938083 5.917451 4.849094 4.429897 5.266333 3.309117 4.474034 4.942996 5.332400 4.565997 2.988237 5.807763 2.148585 6.964587 6.482416 3.207662 1.092564 4.328283 7.677219 7.343307 7.069899 6.762664 6.380643 5.185123 5.180174 5.911985 4.576653 6.003592 5.620809 4.067146 4.531447 4.994035 6.828605 7.392402 7.802199 5.932383 6.960048 7.349677 3.468325 1.751913 0.000000 4.705967 7.005678 4.483621 4.044512 5.343810 6.367723 6.114034 7.553662 7.068393 5.168600 4.713856 5.188901 4.140273 4.247213 4.299034 4.805848 5.254154 3.420651 4.700089 2.143175 6.064445 5.058315 2.686652 1.092297 4.020603 8.360411 8.007114 7.428632 7.923012 7.537046 6.512083 5.594193 5.876795 4.309641 5.255077 6.336313 5.088995 5.112054 3.995244 6.189328 6.488728 6.812877 4.353880 5.557913 5.907830 2.545089 1.777613 1.775773 0.000000 2.453155 8.855616 7.362227 5.875035 5.485022 6.951126 7.687419 7.508837 7.664912 7.215320 7.723632 6.615642 4.972179 7.652060 7.102001 6.567843 8.627217 3.541175 8.267620 3.385729 9.678405 8.307066 2.204276 4.746979 1.079657 8.590636 7.334184 7.301785 8.729830 7.471141 7.547117 5.038885 6.486061 8.264544 6.409673 9.528849 8.230352 9.004049 8.060729 9.832511 10.402901 10.030349 7.395532 9.114203 8.668142 2.627952 5.448268 5.302037 4.870996 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:2.7099,2.8354,-.6983;1.3819,-3.5873,.3338;-3.5496,.2968,-.9521;1.6577,-.1441,1.636;2.5244,-.274,-.4624;2.6732,-1.735,-.4535;1.328,-2.4547,-.0998;3.1042,-2.1847,-1.8617;3.7487,-2.1505,.5652;.0209,-1.757,-.307;-.968,-1.8048,.6956;-.2383,-1.0359,-1.4808;1.9714,.4098,.5876;-2.1718,-1.1243,.4909;-2.4193,-.4127,-.6877;-1.4408,-.3821,-1.6864;-.7382,-2.5058,2.0111;1.7293,1.8548,.3722;-4.6604,.2978,-.0296;.7059,2.5861,.9358;-5.4566,-.9989,-.1517;-5.4828,1.5274,-.3855;.7196,3.9425,.4871;-.3242,2.0419,1.8858;1.7297,4.2242,-.3875;3.2042,-3.2704,-1.8776;4.0725,-1.743,-2.1134;2.3825,-1.9007,-2.6314;3.8566,-3.2346,.5719;4.7003,-1.6911,.2873;3.4721,-1.8207,1.5655;2.5451,.1887,-1.3582;.5081,-.991,-2.263;-2.9111,-1.1511,1.2798;-1.639,.1671,-2.5982;-.6369,-3.5828,1.871;.1881,-2.1486,2.4676;-1.5624,-2.313,2.7006;-4.2727,.4124,.9895;-4.8342,-1.8729,.047;-6.2879,-.9999,.5584;-5.8626,-1.0903,-1.1624;-4.8787,2.4321,-.2933;-6.3452,1.611,.2806;-5.843,1.4551,-1.4148;-.0056,4.6781,.811;-.6893,1.0682,1.5563;.1049,1.8967,2.88;-1.1684,2.7305,1.9651;1.969,5.1689,-.8522; 0.2516912 0.1693422 0.1198071 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= 1.02D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 8.72D-07 NBFU= 704 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 730 730 730 730 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.18874978750 -1456.18874979 1 1.451059739724e+03 -8.344025216329e+03 2.970097823480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323532129 LenY= 11322994107 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 3.8711 320.28 0.0056 0.000 93 98 0.13199 94 97 -0.11753 94 98 -0.20291 95 97 0.29859 95 98 0.48324 96 97 -0.17768 96 98 -0.17946 -1456.04648913 2 Singlet-A 4.0957 302.72 0.0226 0.000 95 98 0.11918 96 97 0.67613 3 Singlet-A 4.4112 281.07 0.1300 0.000 94 97 -0.14123 94 98 -0.11961 95 98 0.20334 96 98 0.63246 4 Singlet-A 4.5312 273.62 0.0217 0.000 91 97 0.22327 94 97 -0.30945 95 97 0.48493 95 98 -0.30803 5 Singlet-A 4.6178 268.49 0.0965 0.000 91 97 0.43031 91 98 -0.12346 93 97 0.17906 94 97 -0.30300 95 97 -0.35351 96 98 -0.10702 6 Singlet-A 4.7008 263.75 0.0466 0.000 93 97 -0.31821 93 98 -0.30134 94 97 -0.19873 94 98 -0.25004 95 97 -0.12237 96 98 -0.14209 96 99 0.38209 7 Singlet-A 4.8374 256.30 0.0494 0.000 91 97 0.28572 91 98 -0.10246 93 97 0.12546 93 98 -0.32541 94 97 0.38596 94 98 0.14756 95 97 0.11420 95 98 0.17157 96 99 0.22544 8 Singlet-A 4.8917 253.46 0.0006 0.000 93 97 -0.43724 94 97 -0.12155 94 98 0.47896 95 98 0.22018 9 Singlet-A 5.0745 244.33 0.0665 0.000 91 97 0.28806 91 98 -0.12395 92 97 0.41867 93 97 -0.27951 93 98 0.10396 94 97 0.15754 94 98 -0.24001 96 99 -0.10738 10 Singlet-A 5.0780 244.16 0.0468 0.000 91 97 -0.15027 92 97 0.51295 93 97 0.25718 93 98 -0.17389 94 97 -0.16669 94 98 0.18206 PT28133.700S 2022-09-22T11:57:56.000 -88.88910 -19.15700 -19.11195 -19.09592 -14.34585 -10.28632 -10.26191 -10.24305 -10.24278 -10.23527 -10.21369 -10.20934 -10.19879 -10.19365 -10.18664 -10.18626 -10.18221 -10.17933 -10.17458 -10.17328 -10.17167 -10.17162 -10.16606 -10.15569 -10.15364 -7.97523 -5.93812 -5.93439 -5.93123 -1.07288 -1.05271 -1.04619 -0.93965 -0.89542 -0.86754 -0.80970 -0.80215 -0.77698 -0.77415 -0.75423 -0.74651 -0.70573 -0.70182 -0.69268 -0.68651 -0.65930 -0.64098 -0.62076 -0.59810 -0.58780 -0.58229 -0.56214 -0.54475 -0.53656 -0.51792 -0.50656 -0.49228 -0.47368 -0.47273 -0.46353 -0.45862 -0.45118 -0.44529 -0.43688 -0.43054 -0.42737 -0.42083 -0.41844 -0.41497 -0.41353 -0.40795 -0.40517 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23.98784 24.00094 24.01409 24.06627 24.09414 24.11290 24.14657 24.18500 35.62632 49.98285 50.03319 50.06919 189.19966 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 -0.313258 -0.167596 0.001962 -0.235078 0.016581 0.082906 -0.767230 -0.444717 -0.361541 1.100423 -0.069815 -0.261458 0.204633 0.094143 -0.191895 -0.601753 -0.436285 0.148969 -0.024226 0.220660 -0.394360 -0.509953 0.028490 -0.776658 -0.217281 0.177388 0.158656 0.143850 0.172247 0.140835 0.182365 0.225814 0.099514 0.110811 0.121743 0.193447 0.187464 0.121505 0.145333 0.155883 0.143256 0.154192 0.149229 0.144029 0.152931 0.125176 0.194642 0.187057 0.123544 0.163421 -0.00000 -1.9974 3.3738 -1.9370 4.3732 -142.3773 -161.3333 -157.2038 0.2769 -14.3141 1.8188 11.2609 -7.6952 -3.5657 0.2769 -14.3141 1.8188 -66.9061 104.0890 -9.0369 -2.6903 -10.1978 -2.3448 -0.9993 -6.5936 -10.0058 0.6649 -6844.3292 -4420.7187 -1274.5802 -92.2139 -92.8304 81.6685 -39.3536 -9.7583 -14.4842 -1961.8506 -1422.0100 -960.9975 -5.8849 -73.8368 -16.4037 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE APULGAR 2022-09-22T00:00:00.000 0 Electronic spectrum isofetamid CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1456.1887498 RMSD=3.572e-09 PG=C01 [X(C20H25N1O3S1)] 0 -0.8965374684 -3.998549745 -0.3243730133 0 -3.0903095727 2.2497246531 0.1507968623 0 3.1830917383 1.3688436571 -0.8129968988 0 -1.6168333294 -0.7368669306 1.7434714885 0 -2.3400567224 -1.228438409 -0.3557070282 0 -3.2164855208 -0.055765442 -0.4713870098 0 -2.4458574959 1.2771616877 -0.1844525657 0 -3.7582927782 0.0016070972 -1.9115072459 0 -4.3941518931 -0.1771202846 0.5113400115 0 -0.9586593271 1.3372072768 -0.3351787274 0 -0.1762842452 1.9613623579 0.6566811512 0 -0.318320508 0.7662953156 -1.4437880025 0 -1.5588746788 -1.4499046275 0.7471945301 0 1.213399938 1.9831372033 0.5073672704 0 1.8389768798 1.4140413436 -0.6068698502 0 1.0566519765 0.8102449168 -1.5963977612 0 -0.7870456316 2.5407856302 1.9080737201 0 -0.6019793007 -2.576456478 0.655418063 0 4.0982229301 2.0079778725 0.1028798304 0 0.627278873 -2.6332270578 1.2764013093 0 4.1219646681 3.516097618 -0.1320464634 0 5.4483472156 1.3531929316 -0.1490428809 0 1.3289020604 -3.8329362444 0.9453250294 0 1.1927659037 -1.5675774543 2.1732711539 0 0.6429216098 -4.6583068354 0.1010275002 0 -4.3996248825 0.876835487 -2.0199061154 0 -4.352297389 -0.8923214596 -2.1216639722 0 -2.9618923859 0.072252121 -2.6562879014 0 -5.0423267761 0.6943018541 0.4255872166 0 -4.9635544554 -1.0796190459 0.2765366946 0 -4.0292839446 -0.2419452754 1.5352899196 0 -2.0837016705 -1.7015144938 -1.2086238475 0 -0.9032472855 0.2857707561 -2.2170342959 0 1.8012007092 2.4450746526 1.2887901017 0 1.5457962745 0.3744865548 -2.4584456107 0 -1.419873665 3.3985533438 1.6767613602 0 -1.4174885149 1.7936463496 2.3962306552 0 -0.0097626218 2.8512605788 2.6091278365 0 3.7822051586 1.7870786575 1.1292088321 0 3.1321022794 3.957951505 -0.0069299702 0 4.8052171457 3.9973670242 0.5729258463 0 4.4653029916 3.7272048551 -1.1480764643 0 5.3898263772 0.2765431027 0.0219082367 0 6.2033810291 1.774934814 0.5191720725 0 5.7629008483 1.5230924843 -1.1818385809 0 2.3144512355 -4.0646096896 1.3287516172 0 1.0207269498 -0.5725601224 1.7607322771 0 0.7091827957 -1.5896424999 3.1527388322 0 2.2663960515 -1.7162254511 2.3086808365 0 0.9408469196 -5.623376296 -0.2804693386 Gaussian 16 22-Sep-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 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:-.8965,-3.9985,-.3244;-3.0903,2.2497,.1508;3.1831,1.3688,-.813;-1.6168,-.7369,1.7435;-2.3401,-1.2284,-.3557;-3.2165,-.0558,-.4714;-2.4459,1.2772,-.1845;-3.7583,.0016,-1.9115;-4.3942,-.1771,.5113;-.9587,1.3372,-.3352;-.1763,1.9614,.6567;-.3183,.7663,-1.4438;-1.5589,-1.4499,.7472;1.2134,1.9831,.5074;1.839,1.414,-.6069;1.0567,.8102,-1.5964;-.787,2.5408,1.9081;-.602,-2.5765,.6554;4.0982,2.008,.1029;.6273,-2.6332,1.2764;4.122,3.5161,-.132;5.4483,1.3532,-.149;1.3289,-3.8329,.9453;1.1928,-1.5676,2.1733;.6429,-4.6583,.101;-4.3996,.8768,-2.0199;-4.3523,-.8923,-2.1217;-2.9619,.0723,-2.6563;-5.0423,.6943,.4256;-4.9636,-1.0796,.2765;-4.0293,-.2419,1.5353;-2.0837,-1.7015,-1.2086;-.9032,.2858,-2.217;1.8012,2.4451,1.2888;1.5458,.3745,-2.4584;-1.4199,3.3986,1.6768;-1.4175,1.7936,2.3962;-.0098,2.8513,2.6091;3.7822,1.7871,1.1292;3.1321,3.958,-.0069;4.8052,3.9974,.5729;4.4653,3.7272,-1.1481;5.3898,.2765,.0219;6.2034,1.7749,.5192;5.7629,1.5231,-1.1818;2.3145,-4.0646,1.3288;1.0207,-.5726,1.7607;.7092,-1.5896,3.1527;2.2664,-1.7162,2.3087;.9408,-5.6234,-.2805; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isofetamid CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 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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:2.7099,2.8354,-.6983;1.3819,-3.5873,.3338;-3.5496,.2968,-.9521;1.6577,-.1441,1.636;2.5244,-.274,-.4624;2.6732,-1.735,-.4535;1.328,-2.4547,-.0998;3.1042,-2.1847,-1.8617;3.7487,-2.1505,.5652;.0209,-1.757,-.307;-.968,-1.8048,.6956;-.2383,-1.0359,-1.4808;1.9714,.4098,.5876;-2.1718,-1.1243,.4909;-2.4193,-.4127,-.6877;-1.4408,-.3821,-1.6864;-.7382,-2.5058,2.0111;1.7293,1.8548,.3722;-4.6604,.2978,-.0296;.7059,2.5861,.9358;-5.4566,-.9989,-.1517;-5.4828,1.5274,-.3855;.7196,3.9425,.4871;-.3242,2.0419,1.8858;1.7297,4.2242,-.3875;3.2042,-3.2704,-1.8776;4.0725,-1.743,-2.1134;2.3825,-1.9007,-2.6314;3.8566,-3.2346,.5719;4.7003,-1.6911,.2873;3.4721,-1.8207,1.5655;2.5451,.1887,-1.3582;.5081,-.991,-2.263;-2.9111,-1.1511,1.2798;-1.639,.1671,-2.5982;-.6369,-3.5828,1.871;.1881,-2.1486,2.4676;-1.5624,-2.313,2.7006;-4.2727,.4124,.9895;-4.8342,-1.8729,.047;-6.2879,-.9999,.5584;-5.8626,-1.0903,-1.1624;-4.8787,2.4321,-.2933;-6.3452,1.611,.2806;-5.843,1.4551,-1.4148;-.0056,4.6781,.811;-.6893,1.0682,1.5563;.1049,1.8967,2.88;-1.1684,2.7305,1.9651;1.969,5.1689,-.8522; 0.2516912 0.1693422 0.1198071 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= 1.45D-06 NBF= 1208 NBsUse= 1201 1.00D-06 EigRej= 8.61D-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= 1346 1346 1346 1346 1346 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.19560096182 -1456.26893078245 -0.073329820626 -1456.26884191855 0.000088863899 -1456.26927475679 -0.000432838241 -1456.26935448661 -0.000079729821 -1456.26936360903 -0.000009122414 -1456.26936461227 -0.000001003244 -1456.26936469158 -0.000000079309 -1456.26936469999 -0.000000008406 -1456.26936470048 -0.000000000498 -1456.26936470034 0.000000000142 -1456.26936470087 -0.000000000526 -1456.26936470 12 1.450730875388e+03 -8.344137209457e+03 2.970458066030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320909029 LenY= 11319063507 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. PT24357.900S 2022-09-22T12:48:46.000 -88.88732 -19.15702 -19.11064 -19.09489 -14.34441 -10.28329 -10.25929 -10.24101 -10.24087 -10.23339 -10.21156 -10.20764 -10.19785 -10.19216 -10.18547 -10.18458 -10.18039 -10.17760 -10.17278 -10.17160 -10.17030 -10.17001 -10.16475 -10.15416 -10.15217 -7.97185 -5.93449 -5.93106 -5.92862 -1.07012 -1.04900 -1.04227 -0.93719 -0.89165 -0.86545 -0.80804 -0.80034 -0.77470 -0.77255 -0.75246 -0.74424 -0.70491 -0.70073 -0.69136 -0.68480 -0.65760 -0.63910 -0.61906 -0.59641 -0.58610 -0.58062 -0.56009 -0.54314 -0.53497 -0.51609 -0.50491 -0.49074 -0.47268 -0.47158 -0.46206 -0.45742 -0.45028 -0.44418 -0.43576 -0.42962 -0.42622 -0.41951 -0.41756 -0.41446 -0.41248 -0.40707 -0.40469 -0.40103 -0.39941 -0.39077 -0.38847 -0.38355 -0.38161 -0.37745 -0.37397 -0.37151 -0.36943 -0.36679 -0.36059 -0.35388 -0.35113 -0.34984 -0.32717 -0.31809 -0.28818 -0.27073 -0.26184 -0.25707 -0.24650 -0.24051 -0.22660 -0.05496 -0.04429 -0.01722 -0.01056 -0.00429 -0.00329 0.00573 0.01133 0.01410 0.01648 0.01775 0.02121 0.02305 0.02981 0.03512 0.03784 0.04053 0.04454 0.04643 0.04838 0.04880 0.05215 0.05559 0.05887 0.06018 0.06407 0.06731 0.07055 0.07352 0.07599 0.08236 0.08284 0.08688 0.09147 0.09495 0.09591 0.10031 0.10150 0.10392 0.10689 0.11092 0.11383 0.11476 0.11598 0.11838 0.12271 0.12824 0.13156 0.13230 0.13541 0.13741 0.13855 0.14013 0.14470 0.15020 0.15145 0.15245 0.15726 0.15937 0.16284 0.16572 0.16659 0.17022 0.17297 0.17428 0.17516 0.17893 0.18030 0.18344 0.18529 0.18685 0.18937 0.19146 0.19237 0.19887 0.20066 0.20456 0.20545 0.20647 0.20879 0.21011 0.21302 0.21504 0.21742 0.22240 0.22277 0.22504 0.22729 0.22914 0.23230 0.23357 0.23561 0.23647 0.23885 0.24043 0.24299 0.24793 0.24945 0.25333 0.25789 0.26010 0.26231 0.26409 0.26870 0.26972 0.27215 0.27663 0.27905 0.28086 0.28304 0.28487 0.28556 0.28854 0.29209 0.29313 0.29418 0.30060 0.30230 0.30343 0.30871 0.31152 0.31674 0.32087 0.32162 0.32422 0.32584 0.32646 0.33193 0.33892 0.34143 0.34348 0.34992 0.35161 0.35230 0.35367 0.35503 0.36164 0.36424 0.36564 0.36848 0.37237 0.37420 0.37662 0.38045 0.38341 0.38680 0.39037 0.39129 0.39577 0.39909 0.40618 0.40778 0.41083 0.41570 0.41710 0.41775 0.42100 0.42324 0.42720 0.43045 0.43474 0.43627 0.43910 0.44532 0.45064 0.45359 0.45835 0.45977 0.46054 0.46456 0.46718 0.47123 0.47558 0.47712 0.48252 0.48629 0.49094 0.49290 0.49646 0.50014 0.50243 0.50882 0.51068 0.51501 0.51933 0.52507 0.52620 0.53018 0.53228 0.53346 0.54062 0.54159 0.54444 0.54652 0.54894 0.55309 0.55598 0.56031 0.56549 0.56870 0.57018 0.57185 0.57702 0.58164 0.58261 0.58586 0.58797 0.59231 0.59508 0.60184 0.60524 0.60732 0.60989 0.61202 0.61499 0.61835 0.62258 0.62357 0.62639 0.63170 0.63333 0.63786 0.64094 0.64486 0.64600 0.64933 0.65466 0.65806 0.65910 0.66460 0.66658 0.66837 0.67326 0.67514 0.67992 0.68277 0.68740 0.68890 0.69495 0.69592 0.69961 0.70286 0.70907 0.71301 0.72067 0.72198 0.72481 0.72611 0.72882 0.73190 0.73578 0.73779 0.74396 0.74634 0.75175 0.75309 0.75811 0.75824 0.76466 0.76800 0.77522 0.77783 0.77923 0.78726 0.79512 0.79754 0.80120 0.80286 0.80496 0.81133 0.81456 0.81706 0.82571 0.82675 0.83169 0.83569 0.83881 0.84049 0.84408 0.85213 0.85393 0.86341 0.86895 0.87275 0.87331 0.87961 0.88181 0.88996 0.89431 0.89866 0.90171 0.90844 0.91267 0.91463 0.91815 0.92204 0.93168 0.93424 0.94146 0.94924 0.95077 0.96043 0.96214 0.96593 0.96980 0.98200 0.98414 0.98655 0.99398 0.99788 0.99937 1.00166 1.00674 1.01182 1.01636 1.02284 1.02978 1.03109 1.03540 1.03956 1.04430 1.05008 1.05515 1.06267 1.06679 1.07076 1.07333 1.07488 1.08279 1.08641 1.09121 1.09752 1.10091 1.10267 1.10417 1.11134 1.11561 1.11891 1.12105 1.12962 1.13097 1.13570 1.13895 1.14033 1.14290 1.14693 1.15215 1.15538 1.16143 1.16263 1.16855 1.17474 1.17624 1.17766 1.18413 1.18676 1.19018 1.19554 1.20023 1.20123 1.20699 1.21613 1.21775 1.22191 1.22451 1.22965 1.23108 1.23734 1.24267 1.24579 1.25139 1.25422 1.25810 1.25937 1.26611 1.26977 1.27152 1.27617 1.27928 1.28164 1.28351 1.28712 1.28908 1.29952 1.30070 1.30325 1.31106 1.31681 1.32046 1.32227 1.32446 1.32786 1.33525 1.34141 1.34478 1.34900 1.35701 1.35894 1.36289 1.37138 1.37517 1.37713 1.37947 1.38562 1.38606 1.39677 1.39963 1.40350 1.40701 1.41043 1.41209 1.41637 1.42290 1.42756 1.43061 1.43390 1.43572 1.43649 1.44810 1.45092 1.45122 1.45806 1.46104 1.46452 1.47379 1.47723 1.48173 1.48646 1.49056 1.49406 1.49664 1.50629 1.51262 1.51782 1.52056 1.52436 1.52735 1.53390 1.53952 1.54077 1.55296 1.55510 1.55839 1.56233 1.56760 1.57357 1.57478 1.57971 1.58117 1.58782 1.59065 1.59367 1.60327 1.60641 1.61115 1.62052 1.62356 1.62787 1.63344 1.64461 1.65440 1.65573 1.65989 1.66778 1.67164 1.67935 1.68170 1.68991 1.70792 1.71106 1.71709 1.72488 1.73146 1.74225 1.74817 1.75255 1.76272 1.76833 1.77021 1.77659 1.78896 1.79024 1.80482 1.81611 1.81998 1.82347 1.83317 1.84164 1.84887 1.85115 1.85337 1.85984 1.86290 1.87494 1.88603 1.89261 1.90443 1.90806 1.91570 1.92232 1.92938 1.93306 1.93735 1.94127 1.94900 1.95917 1.96626 1.96968 1.97785 1.98331 1.99289 1.99658 2.00578 2.00816 2.01976 2.02239 2.02740 2.04109 2.04251 2.05082 2.05656 2.06366 2.07044 2.07918 2.08435 2.08548 2.09405 2.09558 2.10586 2.11758 2.12121 2.12701 2.12926 2.13256 2.13882 2.14364 2.15229 2.15829 2.16328 2.16797 2.17343 2.18351 2.19520 2.20603 2.21249 2.22375 2.22836 2.24028 2.24989 2.25470 2.26432 2.27000 2.28460 2.29215 2.30040 2.30374 2.30939 2.33242 2.33493 2.34115 2.35267 2.36588 2.37684 2.38638 2.40678 2.41434 2.42764 2.42981 2.43559 2.45144 2.45595 2.46651 2.47558 2.48679 2.49303 2.49990 2.50789 2.52033 2.53459 2.53820 2.54590 2.56250 2.58234 2.59024 2.59995 2.62529 2.64016 2.66226 2.66487 2.67301 2.68731 2.70685 2.71708 2.73797 2.75084 2.75372 2.77180 2.78137 2.78507 2.79393 2.79877 2.80458 2.81594 2.81689 2.82645 2.83062 2.83656 2.85438 2.85922 2.86535 2.86986 2.87149 2.88497 2.89167 2.89857 2.90461 2.91548 2.92038 2.92690 2.93760 2.94142 2.94329 2.94711 2.95480 2.95908 2.96415 2.96766 2.96994 2.97648 2.98162 2.98762 2.99309 2.99646 3.00255 3.00953 3.01042 3.01939 3.02606 3.02736 3.03355 3.03762 3.04217 3.04680 3.05388 3.06221 3.06821 3.07511 3.07617 3.08984 3.09173 3.09913 3.10162 3.11556 3.12112 3.13081 3.13641 3.14780 3.16288 3.16530 3.16948 3.18306 3.18609 3.18944 3.19679 3.20912 3.21402 3.21539 3.22107 3.22383 3.23141 3.23952 3.24262 3.24519 3.24944 3.25273 3.25516 3.26272 3.26391 3.26889 3.27780 3.28203 3.28826 3.29090 3.29565 3.30352 3.30984 3.31590 3.32189 3.33151 3.33343 3.33575 3.34582 3.34835 3.36530 3.36684 3.37203 3.38256 3.39194 3.39471 3.40318 3.41173 3.41423 3.42535 3.43782 3.43960 3.44386 3.45704 3.45949 3.47002 3.47634 3.48114 3.48762 3.49664 3.50103 3.51001 3.52284 3.53156 3.53655 3.54721 3.55065 3.56033 3.57566 3.57726 3.58471 3.58820 3.59679 3.60170 3.60664 3.62242 3.63320 3.64643 3.65393 3.66485 3.66669 3.67503 3.67955 3.68169 3.70384 3.71017 3.72320 3.72484 3.73988 3.74789 3.76224 3.77005 3.77769 3.78225 3.78731 3.79517 3.80517 3.80734 3.81771 3.82642 3.83889 3.84404 3.85368 3.86301 3.87268 3.87746 3.88620 3.89296 3.90264 3.91764 3.92521 3.94004 3.95306 3.95968 3.96552 3.96948 3.97771 3.99328 4.00701 4.01510 4.01937 4.02699 4.03666 4.04587 4.05346 4.06523 4.07539 4.08643 4.09414 4.11358 4.12173 4.12956 4.13188 4.15566 4.17106 4.18396 4.18726 4.21016 4.21558 4.22401 4.23701 4.24773 4.25141 4.25987 4.27534 4.28290 4.28622 4.29107 4.29685 4.31056 4.31499 4.31869 4.32921 4.33797 4.34025 4.34277 4.34987 4.35434 4.35756 4.36759 4.37086 4.38552 4.38922 4.39321 4.39691 4.40285 4.40871 4.41553 4.42430 4.42529 4.43052 4.43608 4.44369 4.45090 4.45952 4.47167 4.48171 4.48286 4.48839 4.49150 4.50845 4.52288 4.52546 4.52905 4.53068 4.54084 4.54527 4.55115 4.56568 4.56867 4.57416 4.58567 4.58765 4.59980 4.60866 4.61087 4.61508 4.62818 4.63284 4.63623 4.65026 4.65590 4.66711 4.67702 4.68715 4.69859 4.70521 4.72183 4.72714 4.73015 4.74079 4.74857 4.75838 4.76833 4.78476 4.79869 4.80642 4.81819 4.82308 4.83103 4.83982 4.87049 4.88417 4.89208 4.90622 4.92226 4.93755 4.96535 4.97334 4.98708 5.02340 5.05563 5.07307 5.10239 5.12537 5.15219 5.15417 5.18180 5.18733 5.22888 5.24062 5.24872 5.29588 5.32622 5.34518 5.37777 5.41917 5.44128 5.45565 5.46737 5.50140 5.51029 5.52595 5.53811 5.54593 5.55296 5.56291 5.58340 5.62547 5.62827 5.65510 5.66475 5.67288 5.70853 5.71748 5.75563 5.76862 5.77847 5.78825 5.79000 5.80444 5.81412 5.81490 5.81850 5.82601 5.83029 5.84293 5.85497 5.86609 5.88946 5.89788 5.90773 5.93654 5.95331 5.96102 5.96836 5.99756 6.02431 6.05005 6.11791 6.12971 6.21852 6.34485 6.34830 6.35450 6.37216 6.54032 6.59748 6.68512 6.79438 6.84713 6.89990 6.97076 7.09929 7.14845 7.15348 7.16698 7.17273 7.18346 7.20786 7.22294 7.22592 7.23625 7.24512 7.25754 7.26321 7.26790 7.28312 7.29097 7.29666 7.31752 7.32415 7.32884 7.33896 7.34832 7.36857 7.37431 7.38041 7.40665 7.41399 7.42941 7.43880 7.45543 7.47112 7.48126 7.48978 7.49413 7.50363 7.52200 7.52877 7.54154 7.54902 7.57128 7.59691 7.60375 7.61065 7.62678 7.65616 7.66643 7.66959 7.67671 7.69317 7.70107 7.72387 7.75121 7.76468 7.77549 7.78492 7.80139 7.80939 7.81640 7.86906 7.89068 7.90412 7.93543 7.96952 7.97821 7.98270 7.99614 8.00135 8.00834 8.02657 8.06941 8.07730 8.10305 8.10831 8.11860 8.12742 8.14273 8.15766 8.16878 8.20352 8.21630 8.25501 8.26712 8.28514 8.31520 8.34296 8.35062 8.39325 8.41938 8.43756 8.48312 8.53460 8.54573 8.56433 8.59025 8.65434 8.69072 8.71550 8.73083 8.75444 8.90823 9.40192 10.47792 10.66406 10.89239 11.25075 11.37245 14.46250 14.46774 14.49918 14.51127 14.52212 14.55312 14.60966 14.70569 14.73243 14.83264 14.88325 15.06808 15.11197 15.13190 15.16675 17.47646 17.95725 17.99508 24.04004 24.15193 24.24246 24.32038 24.40548 24.42239 24.45383 24.46489 24.48699 24.51733 24.76063 24.95638 24.97829 25.06221 25.20887 25.34519 25.42759 25.44108 25.55248 25.77877 36.16028 50.30694 50.49342 50.51901 189.65097 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 -0.382178 -0.773106 -0.631781 -0.638580 -0.575612 -0.438538 0.732765 -0.398246 -0.123674 0.405699 0.356611 -0.310169 0.704169 -0.745921 0.472537 -0.292913 -0.611193 0.507398 0.174939 0.440852 -0.511216 -0.356607 -0.165011 -0.546950 -0.506420 0.174711 0.160062 0.172011 0.167477 0.141478 0.182066 0.215310 0.135883 0.136361 0.136759 0.188917 0.190730 0.128049 0.180988 0.174403 0.159896 0.161193 0.141657 0.152890 0.153326 0.137352 0.354399 0.179952 0.129040 0.158229 -0.00000 -1.9983 3.3563 -1.9331 4.3584 -142.2700 -161.0468 -156.8953 0.3014 -13.7178 1.9663 11.1340 -7.6428 -3.4912 0.3014 -13.7178 1.9663 -65.1324 102.0431 -8.9388 -3.1501 -9.5531 -2.9456 -0.8390 -6.3159 -9.7472 1.2064 -6843.1726 -4416.7191 -1274.4795 -89.3075 -87.3900 81.0243 -36.8303 -8.0872 -13.6475 -1960.2445 -1419.6794 -959.5098 -4.3100 -70.0006 -15.9817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-09-22T00:00:00.000 0 Single Point isofetamid CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1456.2693647 RMSD=4.249e-09 Dipole=1.3823638,-0.7812941,-0.6472252 Quadrupole=3.6125202,-1.1828194,-2.4297008,6.7961831,9.2797739,4.1832435 PG=C01 [X(C20H25N1O3S1)] 0 -0.8965374684 -3.998549745 -0.3243730133 0 -3.0903095727 2.2497246531 0.1507968623 0 3.1830917383 1.3688436571 -0.8129968988 0 -1.6168333294 -0.7368669306 1.7434714885 0 -2.3400567224 -1.228438409 -0.3557070282 0 -3.2164855208 -0.055765442 -0.4713870098 0 -2.4458574959 1.2771616877 -0.1844525657 0 -3.7582927782 0.0016070972 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