Gaussian 16 GINC-DEPAZ06 APULGAR Optimization benthiavalicarb_RR CONF480 gas EM64L-G16RevC.01 17-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 101 101 724 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C18H24FN3O3S)] C1[X(C18H24FN3O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 357.27430319999974 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;6;7;8;3;4;5;1;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:50nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4832,-2.7914,-.4789;6.7048,.1309,-.135;-2.9569,-2.4719,-1.0449;-1.881,2.7826,.9016;-2.2219,2.3199,-1.2834;-2.7636,.8365,.359;-1.2593,-1.3476,-.0741;1.301,-.5741,.0862;-4.809,-.4849,-.0989;-3.3548,-.1731,-.4834;-2.5125,-1.4522,-.556;-.3024,-2.4146,-.2045;-5.689,.7459,-.2791;-4.935,-1.0482,1.3135;1.0706,-1.8074,-.1712;-.4667,-3.4745,.8866;-2.2849,2.0166,-.1189;3.4684,-1.3909,-.2405;2.6458,-.2938,.0547;-1.2164,4.0161,.592;4.8508,-1.2768,-.3126;3.2226,.9539,.2796;.241,3.7544,.2543;-1.3756,4.9003,1.8123;5.379,-.0263,-.0795;4.5937,1.0859,.2126;-3.3546,.2311,-1.5;-5.1445,-1.2555,-.7958;-.4442,-2.8992,-1.1767;-6.7356,.499,-.0973;-5.6151,1.1491,-1.2899;-5.4171,1.5434,.4146;-4.3346,-1.9477,1.4531;-5.9705,-1.3174,1.5232;-4.6464,-.3206,2.0771;-2.8348,.7329,1.3583;-.9121,-.4507,.2295;-1.4686,-3.896,.835;-.3163,-3.0378,1.8736;.2458,-4.2904,.7604;-1.7086,4.4814,-.2657;5.4935,-2.1158,-.5412;2.5916,1.8038,.5005;.3421,3.1097,-.6181;.7458,4.6947,.0303;.7557,3.2902,1.0982;-.9082,4.4536,2.6911;-2.4261,5.0824,2.0382;-.9005,5.8651,1.6356;5.0689,2.0423,.3819; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4713928/Gau-10814.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4713928/" chk=/home/apulgar/almacen/pesticidas/H/benthiavalicarb_RR/gaussian/gas/CONF480/ #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 benthiavalicarb_RR CONF480 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 19 16 16 16 14 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 0 0 0 2 2 2 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 -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 4 4 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 12 12 12 13 13 13 14 14 14 16 16 16 18 18 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 26 15 18 25 11 17 20 17 10 17 36 11 12 37 15 19 10 13 14 28 11 27 15 16 29 30 31 32 33 34 35 38 39 40 19 21 22 23 24 41 25 42 26 43 44 45 46 47 48 49 26 50 1.7489 1.7288 1.3363 1.215 1.3383 1.4349 1.205 1.4416 1.3603 1.0072 1.3467 1.4391 1.0085 1.2807 1.3741 1.5362 1.5237 1.5259 1.0918 1.5332 1.094 1.5017 1.53 1.0955 1.0906 1.0908 1.0914 1.0903 1.0903 1.0934 1.0881 1.0897 1.0905 1.4027 1.3889 1.3928 1.5188 1.5153 1.0928 1.3773 1.0814 1.3791 1.0813 1.0894 1.0905 1.092 1.091 1.0899 1.0899 1.3925 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 15 17 10 10 17 11 11 12 15 10 10 10 13 13 14 6 6 6 9 9 11 3 3 7 7 7 7 15 15 16 9 9 9 30 30 31 9 9 9 33 33 34 1 1 8 12 12 12 38 38 39 4 4 5 1 1 19 8 8 18 4 4 4 23 23 24 18 18 25 19 19 26 20 20 20 44 44 45 20 20 20 47 47 48 2 2 21 22 22 25 1 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 18 20 17 36 36 12 37 37 19 13 14 28 14 28 28 9 11 27 11 27 27 7 10 10 15 16 29 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 12 12 38 39 40 39 40 40 5 6 6 19 21 21 18 22 22 23 24 41 24 41 41 25 42 42 26 43 43 44 45 46 45 46 46 47 48 49 48 49 49 21 26 26 25 50 50 88.8671 117.8543 123.1331 118.604 117.5614 121.9185 119.8093 117.243 111.5892 110.6855 112.6284 105.9279 111.101 108.4909 107.7485 112.5864 112.7443 106.5121 111.2604 107.9215 105.3115 123.3321 121.2162 115.4345 107.8242 112.1862 108.7994 111.2548 108.4762 108.2141 110.5931 111.6542 111.7886 107.6488 107.3725 107.5765 112.1871 110.3394 112.2647 107.1423 108.3123 106.2937 115.5848 120.4715 123.9413 109.4754 110.6992 111.4424 108.9863 107.8351 108.3243 125.2425 109.5635 125.1901 109.1757 128.7989 122.0251 114.7824 125.7562 119.4606 110.1367 106.2087 109.0706 112.3597 109.3369 109.6474 116.5835 122.6003 120.8161 119.3176 119.7027 120.9794 111.6588 109.9541 110.715 107.6229 108.8794 107.8853 111.3961 111.4534 109.8836 108.3242 107.8323 107.8118 118.7018 118.3133 122.9849 119.6278 120.9381 119.434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 18 18 15 15 20 20 17 17 17 17 17 17 36 36 36 10 10 36 36 12 12 37 37 11 11 11 37 37 37 19 19 15 15 13 13 13 14 14 14 28 28 28 10 10 10 14 14 14 28 28 28 10 10 10 13 13 13 28 28 28 6 6 9 9 27 27 7 7 16 16 29 29 7 7 7 15 15 15 29 29 29 1 1 21 21 1 1 19 19 8 8 18 18 4 4 4 24 24 24 41 41 41 4 4 4 23 23 23 41 41 41 18 18 42 42 19 19 43 43 2 2 21 21 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 15 15 18 18 17 17 20 20 20 10 10 10 10 10 10 17 17 17 17 11 11 11 11 12 12 12 12 12 12 15 15 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 12 19 21 5 6 23 24 41 9 11 27 9 11 27 4 5 4 5 3 10 3 10 15 16 29 15 16 29 1 12 18 22 6 11 27 6 11 27 6 11 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 7 3 7 3 7 1 8 1 8 1 8 38 39 40 38 39 40 38 39 40 8 22 8 22 25 42 25 42 26 43 26 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 2 26 2 26 25 50 25 50 22 50 22 50 -0.2404 -179.6938 0.0911 -179.7484 -5.5655 173.7489 -80.3312 157.7613 39.6636 -120.0573 113.0564 -1.9628 50.101 -76.7853 168.1955 175.9117 -4.7735 5.6573 -175.0279 5.3802 -173.1228 173.4548 -5.0481 154.3349 -82.8202 36.8766 -14.0306 108.8142 -131.489 0.3125 179.7447 -0.2364 179.4313 62.7582 -169.5678 -54.5036 -62.2928 65.3812 -179.5546 -179.8355 -52.1615 62.9027 174.6233 54.779 -65.7925 -59.4657 -179.3101 60.1184 58.8015 -61.0429 178.3856 -56.8719 -176.256 65.3789 178.3041 58.92 -59.4451 59.5894 -59.7947 -178.1599 168.3371 -13.1254 40.7487 -140.7138 -75.9221 102.6154 -173.3248 7.2694 63.2617 -116.1441 -55.6577 124.9365 59.2343 -60.9326 178.4379 -179.8798 59.9532 -60.6762 -60.8036 179.0294 58.4 0.0562 -179.6341 179.9087 0.2184 179.7954 -0.0587 -0.0258 -179.8799 -179.8914 -0.0847 -0.2379 179.5688 61.2326 -179.3787 -60.2607 179.4171 -61.1942 57.9238 -58.6011 60.7877 179.9057 61.3173 -59.7989 -179.2463 -59.1624 179.7214 60.2741 179.0323 57.9161 -61.5312 179.837 -0.1485 -0.3061 179.7083 0.0725 179.9452 -179.7317 0.141 -179.8581 0.2673 0.1275 -179.7471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 750 A 724 A 1142 750 2568.0411937289 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= 724 RedAO= T EigKep= 1.12D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 7.42D-07 NBFU= 722 Berny optimization. local minimum Step number 20 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00116 0.00354 0.00372 0.00426 0.00439 0.00520 0.00539 0.00671 0.00961 0.01129 0.01380 0.01439 0.01611 0.01906 0.01990 0.02002 0.02130 0.02240 0.02252 0.02282 0.02295 0.02309 0.02321 0.02334 0.02640 0.02705 0.03066 0.03506 0.04014 0.04264 0.04782 0.04817 0.05025 0.05129 0.05334 0.05400 0.05469 0.05537 0.05609 0.05612 0.05632 0.05729 0.05747 0.05804 0.05812 0.05830 0.06857 0.06917 0.07690 0.07781 0.15279 0.15880 0.15897 0.15939 0.15988 0.15993 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16013 0.16023 0.16081 0.16094 0.16169 0.16208 0.16992 0.17081 0.17252 0.18089 0.18894 0.19178 0.19841 0.19999 0.22271 0.22470 0.22512 0.23340 0.23964 0.24842 0.24967 0.25013 0.25131 0.25216 0.25626 0.26119 0.27646 0.28209 0.29395 0.29726 0.29755 0.30175 0.30459 0.30631 0.30848 0.31821 0.33983 0.34189 0.34403 0.34440 0.34576 0.34611 0.34652 0.34676 0.34717 0.34731 0.34747 0.34763 0.34770 0.34809 0.34834 0.34836 0.34893 0.34943 0.35041 0.35498 0.35771 0.35833 0.35873 0.38621 0.39492 0.39789 0.41860 0.43628 0.45629 0.46420 0.46621 0.48254 0.48656 0.49624 0.51206 0.52746 0.54150 0.55957 0.57950 0.63388 0.69398 0.97433 1.02576 -1.69504875e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 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0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.475351e-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 4 4 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 12 12 12 13 13 13 14 14 14 16 16 16 18 18 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 26 15 18 25 11 17 20 17 10 17 36 11 12 37 15 19 10 13 14 28 11 27 15 16 29 30 31 32 33 34 35 38 39 40 19 21 22 23 24 41 25 42 26 43 44 45 46 47 48 49 26 50 1.7781 1.7511 1.3551 1.2243 1.3571 1.4585 1.213 1.4552 1.366 1.0082 1.3542 1.4535 1.0107 1.2888 1.3868 1.5457 1.5322 1.5354 1.093 1.5419 1.0934 1.5089 1.5398 1.0955 1.0933 1.0935 1.0944 1.0931 1.0928 1.0963 1.0905 1.0925 1.0927 1.4131 1.395 1.3989 1.5231 1.5191 1.0919 1.3831 1.0817 1.3872 1.0821 1.0912 1.0934 1.0938 1.0934 1.0919 1.093 1.3958 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 15 17 10 10 17 11 11 12 15 10 10 10 13 13 14 6 6 6 9 9 11 3 3 7 7 7 7 15 15 16 9 9 9 30 30 31 9 9 9 33 33 34 1 1 8 12 12 12 38 38 39 4 4 5 1 1 19 8 8 18 4 4 4 23 23 24 18 18 25 19 19 26 20 20 20 44 44 45 20 20 20 47 47 48 2 2 21 22 22 25 1 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 18 20 17 36 36 12 37 37 19 13 14 28 14 28 28 9 11 27 11 27 27 7 10 10 15 16 29 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 12 12 38 39 40 39 40 40 5 6 6 19 21 21 18 22 22 23 24 41 24 41 41 25 42 42 26 43 43 44 45 46 45 46 46 47 48 49 48 49 49 21 26 26 25 50 50 88.4992 116.8677 122.6485 119.62 116.8264 121.4146 119.7859 117.6476 111.818 110.9386 112.3607 104.8688 111.5967 108.971 107.7831 112.4969 113.5124 106.3821 110.7892 108.5345 104.5998 123.2289 120.6758 116.0865 108.2579 111.7117 107.7397 111.9565 108.9956 108.0647 110.5488 111.2927 111.326 108.0241 107.7279 107.7708 111.625 110.245 112.0266 107.7217 108.3367 106.6662 115.4613 120.4671 124.065 108.612 110.2649 111.0079 109.462 108.6696 108.7951 125.0839 109.7035 125.2081 109.2996 128.9595 121.7405 114.9214 125.4252 119.6532 108.9799 105.8844 107.5703 113.5751 109.9099 110.6656 116.4694 123.1519 120.3786 119.3075 119.5065 121.1856 110.6036 110.1989 109.934 108.4129 109.0582 108.5856 110.6148 110.7285 109.9281 108.5422 108.4322 108.5301 118.2942 118.1803 123.5255 119.3037 121.6935 119.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 18 18 15 15 20 20 17 17 17 17 17 17 36 36 36 10 10 36 36 12 12 37 37 11 11 11 37 37 37 19 19 15 15 13 13 13 14 14 14 28 28 28 10 10 10 14 14 14 28 28 28 10 10 10 13 13 13 28 28 28 6 6 9 9 27 27 7 7 16 16 29 29 7 7 7 15 15 15 29 29 29 1 1 21 21 1 1 19 19 8 8 18 18 4 4 4 24 24 24 41 41 41 4 4 4 23 23 23 41 41 41 18 18 42 42 19 19 43 43 2 2 21 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 15 15 18 18 17 17 20 20 20 10 10 10 10 10 10 17 17 17 17 11 11 11 11 12 12 12 12 12 12 15 15 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 12 19 21 5 6 23 24 41 9 11 27 9 11 27 4 5 4 5 3 10 3 10 15 16 29 15 16 29 1 12 18 22 6 11 27 6 11 27 6 11 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 7 3 7 3 7 1 8 1 8 1 8 38 39 40 38 39 40 38 39 40 8 22 8 22 25 42 25 42 26 43 26 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 2 26 2 26 25 50 25 50 22 50 22 -0.0569 -179.1611 -0.0753 -179.8531 -7.0611 172.1991 -82.2191 155.26 36.9015 -130.5775 102.6147 -11.8681 38.1825 -88.6253 156.8919 173.3613 -7.3797 4.3073 -176.4337 6.2853 -172.6389 173.7293 -5.1948 153.7031 -82.5756 35.967 -13.9991 109.7222 -131.7352 0.1745 179.2424 -0.2376 179.6519 63.5916 -168.1572 -53.8486 -62.1085 66.1427 -179.5486 -178.9102 -50.659 63.6497 176.5119 56.4625 -63.7896 -57.3623 -177.4117 62.3362 61.5468 -58.5025 -178.7547 -54.648 -174.332 67.0505 -179.9893 60.3268 -58.2907 60.3973 -59.2866 -177.9042 174.8387 -6.2076 47.1399 -133.9065 -69.6197 109.334 -168.9248 12.0515 67.5013 -111.5223 -51.9955 128.9808 57.9939 -61.947 177.4102 179.6027 59.6618 -60.981 -60.355 179.7042 59.0614 0.1904 -179.7061 179.9873 0.0908 179.7142 -0.1973 -0.0393 -179.9508 -179.9637 -0.2165 -0.0789 179.6682 59.5673 179.4268 -60.9246 177.3341 -62.8064 56.8422 -58.0844 61.7751 -178.5763 60.9818 -59.3915 -179.3017 -58.5639 -178.9371 61.1526 177.2629 56.8897 -63.0205 -179.9867 -0.0231 -0.0726 179.8911 0.0194 179.9265 -179.7234 0.1838 179.997 0.0874 0.0333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0553705290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.27430319999974 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4.687474 2.376804 1.280707 6.026941 4.727826 3.621132 1.501675 7.226567 6.232779 0.000000 3.321700 8.091584 3.307020 6.414980 6.431564 4.913116 2.464750 3.489690 5.363252 4.595323 3.218063 1.530001 6.814882 5.102350 2.502347 0.000000 6.781006 9.185371 4.632037 1.338345 1.204967 1.360298 3.517358 4.428647 3.553743 2.464222 3.503635 4.855248 3.637138 4.297502 5.087740 5.871075 0.000000 1.728795 3.577885 6.565028 6.880357 6.872999 6.645252 4.730832 2.339126 8.328076 6.935293 5.989518 3.907483 9.403535 8.552741 2.434699 4.593160 6.687827 0.000000 2.559170 4.085539 6.110904 5.538380 5.684775 5.534655 4.046849 1.374080 7.458863 6.025889 5.321915 3.641053 8.406079 7.721560 2.196210 4.527404 5.447944 1.402701 0.000000 7.821557 8.852662 6.913921 1.434948 2.721197 3.543758 5.405055 5.259633 5.800227 4.824749 5.735814 6.543995 5.608693 6.324249 6.302847 7.533818 2.375881 7.202578 5.812128 0.000000 2.815500 2.334615 7.932443 7.954245 7.993852 7.930724 6.115134 3.640546 9.694555 8.281221 7.369360 5.278436 10.732196 9.922582 3.819862 5.877446 7.861424 1.388946 2.441935 8.102105 0.000000 3.892166 3.602123 7.188527 5.456887 5.826766 5.987871 5.050602 2.462610 8.168178 6.716653 6.275158 4.899625 8.931506 8.463020 3.529660 5.795682 5.623187 2.414340 1.392761 5.401813 2.824463 0.000000 6.957904 7.420378 7.119008 2.422035 3.238523 4.189624 5.328087 4.459572 6.602909 5.375749 5.945263 6.209829 6.670908 7.139885 5.639342 7.290918 3.088545 6.093872 4.712794 1.518766 6.847180 4.090612 0.000000 8.905181 9.582934 8.062987 2.359923 4.117927 4.533519 6.527430 6.333471 6.666333 5.909792 6.874172 7.663307 6.343345 6.949987 7.410160 8.474654 3.587674 8.201097 6.799950 1.515333 9.024376 6.250328 2.520696 0.000000 4.023736 1.336292 8.740616 7.846001 8.045325 8.199910 6.768455 4.117899 10.198293 8.744299 8.033343 6.164218 11.096688 10.457628 4.662885 6.855344 7.931563 2.353354 2.749459 7.764741 1.377304 2.395778 6.387759 8.571729 0.000000 4.468325 2.343073 8.440940 6.728644 7.086084 7.362973 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6.001164 2.796849 1.093360 8.306294 6.978969 6.442503 7.953864 8.416798 7.577158 7.030408 5.825238 7.419852 7.849249 6.172790 4.427612 5.615159 8.877176 7.983058 9.369751 3.069350 9.890276 4.935758 3.782309 3.182832 2.579064 0.000000 9.670752 10.589138 8.203546 2.619862 4.279646 4.600664 6.935932 7.100651 6.504551 5.906497 7.061846 8.192971 5.978637 6.861052 8.091927 9.109677 3.738054 9.071339 7.679482 2.161952 9.947274 7.217474 3.488037 1.091871 9.543660 8.262950 5.983921 7.509532 8.799750 6.749830 6.083497 5.006271 7.474082 7.583784 6.093143 4.467895 6.081913 9.351148 8.763944 10.075412 2.488982 11.007846 6.197774 4.308110 3.817519 3.771930 1.773947 0.000000 9.500553 9.575657 9.002095 3.339745 4.778458 5.555150 7.457278 6.980384 7.764258 6.891773 7.825066 8.529429 7.426641 8.160154 8.117032 9.556568 4.472277 8.616234 7.245400 2.152695 9.283401 6.510296 2.806173 1.092963 8.675171 7.339257 6.896498 8.724329 9.137651 8.294723 7.447097 6.537205 8.622729 8.993370 7.424576 5.538276 6.516790 9.976150 9.207777 10.417210 2.516280 10.349659 5.469241 3.807264 2.644496 3.131901 1.773606 1.773490 0.000000 5.591399 2.572507 9.402406 7.019318 7.486180 7.989305 7.255698 4.625305 10.273154 8.874466 8.482955 7.048394 11.005639 10.400285 5.615735 7.863269 7.396131 3.858473 3.399280 6.519782 3.408000 2.161757 5.018245 7.168574 2.141194 1.082304 9.071542 10.881484 7.637086 12.023751 11.141582 10.591314 10.057419 11.473141 9.994600 8.124253 6.550038 8.871867 7.556374 8.003775 7.103089 4.281863 2.516112 4.841056 4.876256 4.554008 6.887614 8.236189 7.128051 0.000000 C18H24FN3O3S 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 0 357.27430319999974 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;6;7;8;3;4;5;1;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:50nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.98,-2.4281,-.3862;6.7327,1.1393,-.0263;-2.4554,-2.9977,-.9087;-2.186,2.586,.3544;-2.2094,1.6123,-1.7088;-2.8115,.4566,.1753;-.9798,-1.5546,.0344;1.4707,-.4053,.2644;-4.6048,-1.2741,.0442;-3.2478,-.7618,-.49;-2.1922,-1.8856,-.4697;.1456,-2.472,-.0348;-5.7221,-.2654,-.2424;-4.5447,-1.6429,1.5334;1.418,-1.6611,-.0206;.1089,-3.5057,1.1059;-2.3895,1.5601,-.5103;3.7509,-.8783,-.1211;2.7689,.08,.2169;-1.5656,3.7902,-.1859;5.1024,-.5443,-.2098;3.1501,1.402,.4696;-.0559,3.5931,-.2289;-2.0043,4.9269,.7215;5.4299,.7742,.0497;4.4902,1.7503,.3853;-3.3631,-.5111,-1.548;-4.8002,-2.1902,-.519;.0777,-3.0124,-.9853;-6.6883,-.6605,.0825;-5.7901,-.041,-1.3104;-5.5526,.6773,.287;-3.7476,-2.3623,1.7384;-5.4888,-2.0932,1.8499;-4.3873,-.7634,2.1688;-2.9727,.5694,1.1641;-.7889,-.597,.2953;-.8323,-4.0536,1.0489;.1799,-3.0039,2.0737;.9336,-4.2169,1.0168;-1.9508,3.9341,-1.1974;5.8727,-1.2588,-.4673;2.3956,2.1351,.7229;.202,2.7379,-.8556;.4293,4.4821,-.6411;.3271,3.4238,.7816;-1.6591,4.7575,1.745;-3.0926,5.0147,.7323;-1.5831,5.8708,.3664;4.8278,2.7615,.5718; 0.2506149 0.1110159 0.0810255 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= 729 729 729 729 729 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= 724 RedAO= T EigKep= 1.38D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 7.41D-07 NBFU= 722 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 730 730 730 730 MxSgAt= 50 MxSgA2= 50. 1 2.87338427e-01 6.22291523e-01 1.21611525e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 9 8 8 8 7 7 7 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 0.003791839 -0.014870118 -0.003797176 0.014073895 0.001508701 -0.000763377 -0.005333089 -0.012565942 -0.005980302 0.000011072 0.001153879 0.012703435 0.001382903 0.004194542 -0.014406932 0.000109139 -0.001655331 0.004550626 0.001239742 0.002924956 0.002786954 -0.006201225 0.010298313 0.002917250 -0.003276527 -0.001470890 -0.000978554 -0.002737425 -0.001335738 -0.004679306 -0.000431365 0.007510781 0.001500752 0.003871844 -0.003852081 -0.001764244 -0.003145715 0.003006436 -0.001204791 -0.000652090 -0.002415954 0.003780592 -0.007362423 -0.005034309 -0.001543954 -0.002041109 -0.004908934 0.003035356 -0.003141730 -0.006488373 0.001365204 0.005115073 -0.000199936 -0.000407085 0.002105518 0.004870669 0.000855319 0.004379833 0.009991568 -0.001485934 0.003441552 -0.004297242 -0.001163754 -0.003524554 0.004527306 0.001346538 0.004282387 -0.001020499 -0.001885598 -0.000965155 0.002990118 0.002783838 -0.008182624 -0.000141146 0.000628633 0.002575074 0.005019625 0.000914223 0.001047367 0.000180040 0.000241066 0.001069187 -0.001061805 -0.000837279 -0.001653238 0.000213248 -0.000405595 -0.001870789 -0.000647195 0.000588611 0.000480339 0.000574253 -0.001832607 0.001270457 0.001221920 0.001335875 0.001681626 -0.001340356 -0.000514281 -0.002021214 -0.000339541 0.000098851 0.000766054 0.001713950 0.000922709 0.000733537 0.001490168 0.001207098 0.000629529 0.002001756 0.000324137 -0.002156857 0.000230489 -0.000710062 0.000450001 0.001512811 0.001510454 0.001399153 -0.000875641 -0.000684073 -0.001326565 -0.002224042 -0.000670407 0.001018646 0.000192101 0.000056408 -0.000764345 0.000401998 0.000060596 -0.001530596 -0.001460033 -0.000755001 0.000511610 0.002086555 -0.000314084 -0.000579816 -0.000958595 0.001596481 0.000671215 -0.001891570 0.000713614 -0.001869406 -0.000842284 -0.000225697 0.001107891 0.001832975 -0.000779276 0.001551372 0.000248399 -0.000035253 0.014870118 0.003729258 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1588.81970711876 -1588.81971642195 -0.000009303192 -1588.81971635302 0.000000068934 -1588.81971651214 -0.000000159123 -1588.81971651873 -0.000000006594 -1588.81971652050 -0.000000001764 -1588.81971652055 -0.000000000053 -1588.81971652072 -0.000000000168 -1588.81971652062 0.000000000099 -1588.81971652 9 1.583415207165e+03 -8.841301704242e+03 3.111482129751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245581451 LenY= 4245018201 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) PT249375.900S 2023-01-17T03:12:23.000 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 F O O O N N N 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 -0.297441 -0.166195 -0.299669 0.066359 -0.272289 -0.362148 -0.025279 0.189774 -0.034113 0.534708 -0.770077 -0.229866 -0.517669 -0.507058 0.199424 -0.369325 0.020260 2.587330 -2.171907 -0.075846 0.161240 -0.658634 -0.329479 -0.441085 -0.097882 -0.199737 0.209307 0.174374 0.190462 0.143185 0.148283 0.145258 0.164383 0.148121 0.122111 0.272834 0.372061 0.181117 0.158118 0.145440 0.170198 0.142440 0.142879 0.180346 0.141330 0.136050 0.148227 0.146956 0.145189 0.137933 -0.00000 -88.90055 -24.70203 -19.16530 -19.10253 -19.09270 -14.34974 -14.34425 -14.33948 -10.32600 -10.27977 -10.27626 -10.26776 -10.24381 -10.24009 -10.23774 -10.23127 -10.22552 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3.44010 3.46664 3.48762 3.50792 3.56170 3.60054 3.63651 3.64359 3.69832 3.72786 3.76552 3.77519 3.77767 3.78821 3.79317 3.79784 3.79942 3.82683 3.83028 3.83399 3.83790 3.84081 3.84198 3.88457 3.91843 3.93785 3.95088 3.97164 3.98275 3.98767 4.00424 4.04935 4.06079 4.08175 4.11389 4.11885 4.16548 4.17071 4.19557 4.23635 4.29190 4.30664 4.31013 4.49609 4.81249 4.83125 4.85112 4.86720 4.88985 5.03362 5.08051 5.13530 5.14275 5.15806 5.27694 5.30382 5.42987 5.73640 5.81476 5.89838 6.31694 6.43544 6.72668 8.00092 17.28823 17.52962 17.54784 23.54102 23.79248 23.81917 23.82297 23.84427 23.85998 23.88086 23.89029 23.91048 23.91924 23.95987 23.97495 23.97765 23.98049 23.99445 24.00999 24.07520 24.15861 35.59750 35.63784 35.65926 49.92594 50.04633 50.05657 66.78515 189.17566 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 F O O O N N N 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 -0.301249 -0.174386 -0.289961 0.047181 -0.262853 -0.352619 -0.005106 0.218069 -0.000652 0.536721 -0.755677 -0.268681 -0.523928 -0.512110 0.222615 -0.376768 -0.012474 2.549778 -2.121603 -0.103892 0.010678 -0.634187 -0.303067 -0.445342 -0.075830 -0.149732 0.205786 0.178949 0.190840 0.144183 0.147205 0.147643 0.163559 0.150816 0.122522 0.274864 0.366376 0.182059 0.158397 0.146353 0.175796 0.145443 0.139054 0.180777 0.142365 0.137021 0.149452 0.148750 0.146062 0.140807 -0.00000 1.17352094e-01 6.47612490e-01 1.23644180e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2983 1.6461 3.1427 3.5602 -166.5779 -156.4460 -169.7302 -9.3702 -8.3883 -0.9615 -2.3266 7.8053 -5.4788 -9.3702 -8.3883 -0.9615 -114.9049 95.1233 4.5378 44.7355 -25.5975 10.4505 6.0350 -0.7062 15.8850 15.3108 -11657.5564 -4967.6887 -669.7874 -208.7017 -65.6920 -113.6074 -72.6219 -12.5645 20.4893 -2715.5585 -2006.1964 -1001.7581 15.7032 -37.2274 18.4878 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;6;7;8;3;4;5;1;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:50nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4785,-2.6945,-.7479;6.7176,.2058,-.0021;-2.9845,-2.3915,-1.2009;-1.8884,2.8635,.8061;-2.0669,2.2,-1.3695;-2.8218,.8932,.3541;-1.307,-1.323,-.1083;1.2873,-.5845,.2123;-4.8511,-.5238,.0345;-3.4365,-.1445,-.46;-2.5579,-1.4013,-.6211;-.3294,-2.3753,-.3317;-5.8092,.6662,-.0821;-4.8372,-1.1009,1.4573;1.0487,-1.7674,-.2402;-.5113,-3.5412,.6575;-2.2458,2.0084,-.1852;3.4707,-1.325,-.2937;2.6426,-.2908,.1977;-1.1006,4.0284,.4194;4.8562,-1.1815,-.3713;3.2157,.9138,.6186;.3634,3.6224,.3103;-1.3619,5.0793,1.4848;5.3757,.0265,.0573;4.592,1.0723,.5476;-3.5198,.2649,-1.4703;-5.1825,-1.3146,-.6433;-.4816,-2.7626,-1.3451;-6.8213,.3741,.2109;-5.8497,1.0445,-1.1073;-5.4997,1.4915,.5665;-4.1536,-1.9497,1.5411;-5.8355,-1.4491,1.7338;-4.5483,-.3505,2.2026;-2.9588,.8896,1.3529;-.9756,-.4489,.2759;-1.5232,-3.9335,.5508;-.3616,-3.1945,1.6826;.1992,-4.3451,.4504;-1.4663,4.3658,-.5525;5.5113,-1.9573,-.7441;2.5789,1.7061,.9895;.4888,2.8343,-.4339;.9717,4.4801,.011;.7231,3.2605,1.2778;-1.0393,4.721,2.4662;-2.4252,5.3217,1.536;-.8083,5.9923,1.2512;5.0759,1.9881,.8617; Gaussian 16 GINC-DEPAZ06 APULGAR Optimization benthiavalicarb_RR CONF480 gas EM64L-G16RevC.01 144 C1[X(C18H24FN3O3S)] 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 0 357.27430319999974 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;6;7;8;3;4;5;1;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:50nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4785,-2.6945,-.7479;6.7176,.2058,-.0021;-2.9845,-2.3915,-1.2009;-1.8884,2.8635,.8061;-2.0669,2.2,-1.3695;-2.8218,.8932,.3541;-1.307,-1.323,-.1083;1.2873,-.5845,.2123;-4.8511,-.5238,.0345;-3.4365,-.1445,-.46;-2.5579,-1.4013,-.6211;-.3294,-2.3753,-.3317;-5.8092,.6662,-.0821;-4.8372,-1.1009,1.4573;1.0487,-1.7674,-.2402;-.5113,-3.5412,.6575;-2.2458,2.0084,-.1852;3.4707,-1.325,-.2937;2.6426,-.2908,.1977;-1.1006,4.0284,.4194;4.8562,-1.1815,-.3713;3.2157,.9138,.6186;.3634,3.6224,.3103;-1.3619,5.0793,1.4848;5.3757,.0265,.0573;4.592,1.0723,.5476;-3.5198,.2649,-1.4703;-5.1825,-1.3146,-.6433;-.4816,-2.7626,-1.3451;-6.8213,.3741,.2109;-5.8497,1.0445,-1.1073;-5.4997,1.4915,.5665;-4.1536,-1.9497,1.5411;-5.8355,-1.4491,1.7338;-4.5483,-.3505,2.2026;-2.9588,.8896,1.3529;-.9756,-.4489,.2759;-1.5232,-3.9335,.5508;-.3616,-3.1945,1.6826;.1992,-4.3451,.4504;-1.4663,4.3658,-.5525;5.5113,-1.9573,-.7441;2.5789,1.7061,.9895;.4888,2.8343,-.434;.9718,4.4801,.011;.7231,3.2605,1.2778;-1.0393,4.721,2.4662;-2.4252,5.3217,1.536;-.8083,5.9923,1.2512;5.0759,1.9881,.8617; Optimization benthiavalicarb_RR CONF480 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 19 16 16 16 14 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 0 0 0 2 2 2 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 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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/H/benthiavalicarb_RR/gaussian/gas/CONF480/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 4 4 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 12 12 12 13 13 13 14 14 14 16 16 16 18 18 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 26 15 18 25 11 17 20 17 10 17 36 11 12 37 15 19 10 13 14 28 11 27 15 16 29 30 31 32 33 34 35 38 39 40 19 21 22 23 24 41 25 42 26 43 44 45 46 47 48 49 26 50 1.7781 1.7511 1.3551 1.2243 1.3571 1.4585 1.213 1.4552 1.366 1.0082 1.3542 1.4535 1.0107 1.2888 1.3868 1.5457 1.5322 1.5354 1.093 1.5419 1.0934 1.5089 1.5398 1.0955 1.0933 1.0935 1.0944 1.0931 1.0928 1.0963 1.0905 1.0925 1.0927 1.4131 1.395 1.3989 1.5231 1.5191 1.0919 1.3831 1.0817 1.3872 1.0821 1.0912 1.0934 1.0938 1.0934 1.0919 1.093 1.3958 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A90 15 17 10 10 17 11 11 12 15 10 10 10 13 13 14 6 6 6 9 9 11 3 3 7 7 7 7 15 15 16 9 9 9 30 30 31 9 9 9 33 33 34 1 1 8 12 12 12 38 38 39 4 4 5 1 1 19 8 8 18 4 4 4 23 23 24 18 18 25 19 19 26 20 20 20 44 44 45 20 20 20 47 47 48 2 2 21 22 22 25 1 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 18 20 17 36 36 12 37 37 19 13 14 28 14 28 28 9 11 27 11 27 27 7 10 10 15 16 29 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 12 12 38 39 40 39 40 40 5 6 6 19 21 21 18 22 22 23 24 41 24 41 41 25 42 42 26 43 43 44 45 46 45 46 46 47 48 49 48 49 49 21 26 26 25 50 50 88.4992 116.8677 122.6485 119.62 116.8264 121.4146 119.7859 117.6476 111.818 110.9386 112.3607 104.8688 111.5967 108.971 107.7831 112.4969 113.5124 106.3821 110.7892 108.5345 104.5998 123.2289 120.6758 116.0865 108.2579 111.7117 107.7397 111.9565 108.9956 108.0647 110.5488 111.2927 111.326 108.0241 107.7279 107.7708 111.625 110.245 112.0266 107.7217 108.3367 106.6662 115.4613 120.4671 124.065 108.612 110.2649 111.0079 109.462 108.6696 108.7951 125.0839 109.7035 125.2081 109.2996 128.9595 121.7405 114.9214 125.4252 119.6532 108.9799 105.8844 107.5703 113.5751 109.9099 110.6656 116.4694 123.1519 120.3786 119.3075 119.5065 121.1856 110.6036 110.1989 109.934 108.4129 109.0582 108.5856 110.6148 110.7285 109.9281 108.5422 108.4322 108.5301 118.2942 118.1803 123.5255 119.3037 121.6935 119.0027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D118 D119 D120 D121 D122 D123 18 18 15 15 20 20 17 17 17 17 17 17 36 36 36 10 10 36 36 12 12 37 37 11 11 11 37 37 37 19 19 15 15 13 13 13 14 14 14 28 28 28 10 10 10 14 14 14 28 28 28 10 10 10 13 13 13 28 28 28 6 6 9 9 27 27 7 7 16 16 29 29 7 7 7 15 15 15 29 29 29 1 1 21 21 1 1 19 19 8 8 18 18 4 4 4 24 24 24 41 41 41 4 4 4 23 23 23 41 41 41 18 18 42 42 19 19 43 43 2 2 21 21 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 15 15 18 18 17 17 20 20 20 10 10 10 10 10 10 17 17 17 17 11 11 11 11 12 12 12 12 12 12 15 15 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 12 19 21 5 6 23 24 41 9 11 27 9 11 27 4 5 4 5 3 10 3 10 15 16 29 15 16 29 1 12 18 22 6 11 27 6 11 27 6 11 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 7 3 7 3 7 1 8 1 8 1 8 38 39 40 38 39 40 38 39 40 8 22 8 22 25 42 25 42 26 43 26 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 2 26 2 26 25 50 25 50 22 50 22 50 -0.0569 -179.1611 -0.0753 -179.8531 -7.0611 172.1991 -82.2191 155.26 36.9015 -130.5775 102.6147 -11.8681 38.1825 -88.6253 156.8919 173.3613 -7.3797 4.3073 -176.4337 6.2853 -172.6389 173.7293 -5.1948 153.7031 -82.5756 35.967 -13.9991 109.7222 -131.7352 0.1745 179.2424 -0.2376 179.6519 63.5916 -168.1572 -53.8486 -62.1085 66.1427 -179.5486 -178.9102 -50.659 63.6497 176.5119 56.4625 -63.7896 -57.3623 -177.4117 62.3362 61.5468 -58.5025 -178.7547 -54.648 -174.332 67.0505 -179.9893 60.3268 -58.2907 60.3973 -59.2866 -177.9042 174.8387 -6.2076 47.1399 -133.9065 -69.6197 109.334 -168.9248 12.0515 67.5013 -111.5223 -51.9955 128.9808 57.9939 -61.947 177.4102 179.6027 59.6618 -60.981 -60.355 179.7042 59.0614 0.1904 -179.7061 179.9873 0.0908 179.7142 -0.1973 -0.0393 -179.9508 -179.9637 -0.2165 -0.0789 179.6682 59.5673 179.4268 -60.9246 177.3341 -62.8064 56.8422 -58.0844 61.7751 -178.5763 60.9818 -59.3915 -179.3017 -58.5639 -178.9371 61.1526 177.2629 56.8897 -63.0205 -179.9867 -0.0231 -0.0726 179.8911 0.0194 179.9265 -179.7234 0.1838 179.997 0.0874 0.0333 -179.8764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00110 0.00203 0.00240 0.00300 0.00308 0.00316 0.00320 0.00352 0.00544 0.00572 0.00616 0.00829 0.01388 0.01444 0.01710 0.01733 0.01857 0.01909 0.02143 0.02186 0.02322 0.02453 0.02900 0.02998 0.03242 0.03680 0.03770 0.03817 0.03882 0.04359 0.04386 0.04395 0.04455 0.04472 0.04488 0.04500 0.04548 0.04596 0.04613 0.04643 0.04734 0.04815 0.04849 0.05192 0.05348 0.05822 0.05955 0.06011 0.06941 0.08477 0.10406 0.10640 0.11254 0.11581 0.11687 0.11976 0.12215 0.12227 0.12339 0.12537 0.12657 0.13137 0.13549 0.13593 0.13824 0.13841 0.14535 0.14708 0.14868 0.14953 0.15008 0.16064 0.17584 0.17649 0.17983 0.18432 0.18586 0.18768 0.18955 0.19090 0.19405 0.19562 0.19739 0.20241 0.21010 0.21517 0.21826 0.22755 0.23147 0.23269 0.23977 0.26209 0.27074 0.28113 0.28552 0.28758 0.29385 0.29781 0.30545 0.30670 0.31084 0.32038 0.32575 0.32647 0.32995 0.33044 0.33177 0.33216 0.33371 0.33405 0.33520 0.33522 0.33670 0.33772 0.33818 0.33919 0.34032 0.34173 0.34203 0.34344 0.34475 0.35067 0.35136 0.35651 0.36063 0.36285 0.36544 0.36889 0.38806 0.41604 0.42933 0.44692 0.44874 0.46465 0.46690 0.47029 0.47379 0.50038 0.51146 0.58411 0.74966 0.80029 0.83228 Angle between quadratic step and forces= 71.17 degrees. 1 2 0.00050091 0.00000060 0.00000006 0.00000001 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 A90 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 D118 D119 D120 D121 D122 D123 3.36019 3.30912 2.56075 2.31352 2.56446 2.75608 2.29224 2.74987 2.58146 1.90517 2.55901 2.74680 1.90989 2.43542 2.62073 2.92098 2.89548 2.90146 2.06553 2.91377 2.06615 2.85145 2.90985 2.07020 2.06605 2.06648 2.06812 2.06567 2.06517 2.07177 2.06083 2.06445 2.06489 2.67037 2.63619 2.64348 2.87832 2.87071 2.06335 2.61359 2.04421 2.62139 2.04483 2.06209 2.06618 2.06703 2.06615 2.06334 2.06540 2.63776 2.04526 1.54460 2.03973 2.14062 2.08776 2.03901 2.11908 2.09066 2.05334 1.95159 1.93624 1.96106 1.83031 1.94773 1.90190 1.88117 1.96344 1.98116 1.85672 1.93364 1.89428 1.82561 2.15075 2.10619 2.02609 1.88946 1.94974 1.88041 1.95401 1.90233 1.88608 1.92944 1.94242 1.94300 1.88538 1.88021 1.88096 1.94822 1.92414 1.95523 1.88010 1.89083 1.86168 2.01518 2.10255 2.16534 1.89564 1.92449 1.93745 1.91047 1.89664 1.89883 2.18313 1.91469 2.18529 1.90764 2.25077 2.12477 2.00576 2.18908 2.08834 1.90206 1.84803 1.87746 1.98226 1.91829 1.93148 2.03278 2.14941 2.10100 2.08231 2.08578 2.11509 1.93040 1.92333 1.91871 1.89216 1.90343 1.89518 1.93059 1.93258 1.91861 1.89442 1.89250 1.89421 2.06462 2.06263 2.15593 2.08224 2.12395 2.07699 -0.00099 -3.12695 -0.00131 -3.13903 -0.12324 3.00544 -1.43499 2.70980 0.64405 -2.27901 1.79096 -0.20714 0.66641 -1.54680 2.73828 3.02573 -0.12880 0.07518 -3.07935 0.10970 -3.01312 3.03215 -0.09067 2.68263 -1.44122 0.62774 -0.24433 1.91501 -2.29921 0.00304 3.12837 -0.00415 3.13552 1.10988 -2.93490 -0.93983 -1.08400 1.15441 -3.13371 -3.12257 -0.88417 1.11090 3.08071 0.98546 -1.11334 -1.00116 -3.09642 1.08797 1.07420 -1.02106 -3.11986 -0.95379 -3.04267 1.17025 -3.14141 1.05290 -1.01736 1.05413 -1.03475 -3.10501 3.05151 -0.10834 0.82275 -2.33711 -1.21509 1.90824 -2.94829 0.21034 1.17812 -1.94643 -0.90749 2.25114 1.01218 -1.08118 3.09639 3.13466 1.04130 -1.06432 -1.05339 3.13643 1.03082 0.00332 -3.13646 3.14137 0.00159 3.13660 -0.00344 -0.00069 -3.14073 -3.14096 -0.00378 -0.00138 3.13580 1.03965 3.13159 -1.06334 3.09506 -1.09618 0.99208 -1.01376 1.07818 -3.11674 1.06433 -1.03658 -3.12941 -1.02213 -3.12304 1.06731 3.09382 0.99291 -1.09992 -3.14136 -0.00040 -0.00127 3.13969 0.00034 3.14031 -3.13676 0.00321 3.14154 0.00152 0.00058 -3.13943 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00032 -0.00013 0.00021 0.00025 0.00024 0.00027 0.00022 0.00025 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00004 -0.00006 0.00006 0.00010 0.00007 0.00000 0.00003 0.00001 0.00004 0.00007 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 3.36020 3.30914 2.56073 2.31352 2.56445 2.75605 2.29226 2.74984 2.58144 1.90516 2.55905 2.74683 1.90988 2.43544 2.62074 2.92103 2.89549 2.90146 2.06552 2.91376 2.06613 2.85143 2.90985 2.07019 2.06604 2.06648 2.06812 2.06567 2.06516 2.07176 2.06083 2.06445 2.06489 2.67037 2.63618 2.64347 2.87835 2.87074 2.06336 2.61359 2.04421 2.62138 2.04483 2.06208 2.06617 2.06703 2.06615 2.06334 2.06539 2.63776 2.04526 1.54461 2.03972 2.14065 2.08786 2.03903 2.11902 2.09068 2.05335 1.95159 1.93622 1.96105 1.83030 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0.2506149 0.1110159 0.0810255 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= 724 RedAO= T EigKep= 1.38D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 7.41D-07 NBFU= 722 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 -1588.81971652068 -1588.81971652 1 1.583415208037e+03 -8.841301700033e+03 3.111482124670e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245581451 LenY= 4245018201 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. 15531 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 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 72.68% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.27D-14 1.00D-09 XBig12= 2.94D+02 6.87D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.27D-14 1.00D-09 XBig12= 1.01D+02 2.33D+00. 150 vectors produced by pass 2 Test12= 6.27D-14 1.00D-09 XBig12= 1.22D+00 1.13D-01. 150 vectors produced by pass 3 Test12= 6.27D-14 1.00D-09 XBig12= 4.42D-03 4.49D-03. 150 vectors produced by pass 4 Test12= 6.27D-14 1.00D-09 XBig12= 1.19D-05 2.96D-04. 126 vectors produced by pass 5 Test12= 6.27D-14 1.00D-09 XBig12= 1.90D-08 1.04D-05. 44 vectors produced by pass 6 Test12= 6.27D-14 1.00D-09 XBig12= 2.63D-11 3.39D-07. 3 vectors produced by pass 7 Test12= 6.27D-14 1.00D-09 XBig12= 3.90D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 923 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.362 28.045 292.372 -4.400 9.352 183.635 425.733 36.089 446.284 -7.475 32.213 306.035 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT168281.800S 2023-01-17T05:09:34.000 -88.90055 -24.70203 -19.16530 -19.10253 -19.09270 -14.34974 -14.34425 -14.33948 -10.32600 -10.27977 -10.27626 -10.26776 -10.24381 -10.24009 -10.23774 -10.23127 -10.22552 -10.20889 -10.20505 -10.20116 -10.18677 -10.17838 -10.17270 -10.17054 -10.16963 -10.16415 -7.98686 -5.94986 -5.94638 -5.94222 -1.24098 -1.11382 -1.04797 -1.02406 -0.99665 -0.95086 -0.93373 -0.88268 -0.82843 -0.82086 -0.79849 -0.79631 -0.77023 -0.74940 -0.72253 -0.70578 -0.69630 -0.67880 -0.64418 -0.63734 -0.63363 -0.60322 -0.59249 -0.59223 -0.57627 -0.55779 -0.54942 -0.54421 -0.52534 -0.51295 -0.49398 -0.48830 -0.48450 -0.47685 -0.46985 -0.46802 -0.46459 -0.45966 -0.45274 -0.45226 -0.44706 -0.43678 -0.43190 -0.42755 -0.42451 -0.41926 -0.40993 -0.40809 -0.40255 -0.39977 -0.39600 -0.39147 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0.26775 0.27216 0.27460 0.27686 0.28047 0.28061 0.28372 0.28501 0.28994 0.29153 0.29594 0.29748 0.30123 0.30546 0.30963 0.31211 0.31578 0.32038 0.32336 0.32748 0.32848 0.33184 0.33474 0.33863 0.33989 0.34587 0.34690 0.35139 0.35508 0.35795 0.36248 0.36576 0.36766 0.37485 0.37722 0.37944 0.38598 0.38693 0.39300 0.39480 0.40011 0.40309 0.40691 0.41029 0.41575 0.41766 0.42203 0.42669 0.43643 0.43866 0.44292 0.44726 0.45592 0.46035 0.46407 0.46766 0.47157 0.47676 0.47747 0.48716 0.49454 0.49621 0.50419 0.51368 0.52037 0.52984 0.53480 0.53944 0.54096 0.54579 0.55317 0.56008 0.56161 0.56628 0.57034 0.57296 0.57604 0.58363 0.58600 0.59331 0.59569 0.59707 0.60381 0.60955 0.61774 0.62209 0.62734 0.63484 0.64162 0.64605 0.64964 0.65394 0.66045 0.66575 0.66818 0.67183 0.67693 0.67824 0.68164 0.68243 0.68639 0.69141 0.69330 0.69631 0.70101 0.70370 0.70855 0.71670 0.72132 0.72335 0.72766 0.73046 0.73224 0.73573 0.74034 0.74864 0.74988 0.75570 0.76236 0.76758 0.77242 0.77496 0.78222 0.78658 0.79382 0.79734 0.79992 0.80134 0.80902 0.81734 0.82079 0.82951 0.84136 0.84846 0.85276 0.86643 0.87169 0.87830 0.88491 0.88783 0.89810 0.90681 0.91267 0.92370 0.93194 0.93805 0.94901 0.95790 0.96371 0.96726 0.97242 0.98432 0.98608 0.99570 1.00281 1.00895 1.01882 1.02491 1.02666 1.03451 1.03623 1.04579 1.05015 1.06446 1.06925 1.07852 1.08952 1.09755 1.10283 1.11166 1.13401 1.13984 1.14373 1.14818 1.16417 1.17279 1.17948 1.18895 1.19509 1.21051 1.21373 1.22917 1.23740 1.24131 1.25138 1.26025 1.26956 1.27020 1.28109 1.28502 1.29095 1.29476 1.32632 1.33680 1.33880 1.35250 1.35975 1.37633 1.38665 1.39157 1.40672 1.41988 1.42879 1.43140 1.43652 1.44759 1.45295 1.45874 1.46599 1.47123 1.47196 1.47812 1.48221 1.48606 1.49101 1.50023 1.51087 1.52146 1.52394 1.53224 1.53650 1.53958 1.54636 1.54950 1.55158 1.56026 1.57156 1.57294 1.58074 1.58603 1.58920 1.59610 1.59697 1.60341 1.60902 1.61142 1.61525 1.62142 1.62910 1.63819 1.64253 1.64950 1.65577 1.65950 1.66145 1.66889 1.67744 1.67982 1.68520 1.69468 1.69703 1.70129 1.70749 1.71389 1.73325 1.73777 1.74864 1.75835 1.76282 1.76689 1.77847 1.78514 1.79114 1.79367 1.81235 1.82017 1.82987 1.83598 1.84014 1.84763 1.85998 1.86765 1.87404 1.88093 1.88284 1.88956 1.89832 1.91026 1.91426 1.92499 1.94851 1.95408 1.95715 1.96674 1.97110 1.97680 1.98784 1.99609 2.00243 2.00976 2.01987 2.03016 2.04114 2.04447 2.04909 2.05901 2.06241 2.06567 2.07436 2.08865 2.11011 2.11752 2.11951 2.12149 2.13066 2.13244 2.14230 2.14796 2.15460 2.18410 2.18993 2.21766 2.23762 2.26196 2.26510 2.27050 2.27522 2.28289 2.30360 2.31882 2.32195 2.32479 2.35970 2.36521 2.37487 2.38295 2.39448 2.39966 2.41127 2.42216 2.43693 2.44650 2.45447 2.46779 2.47900 2.48355 2.49162 2.49731 2.51056 2.51268 2.52055 2.52753 2.53410 2.53698 2.54891 2.55882 2.56427 2.56633 2.57139 2.58182 2.58670 2.59923 2.60600 2.61606 2.61938 2.63535 2.63939 2.64559 2.65750 2.66196 2.67215 2.67602 2.68546 2.70038 2.70625 2.70961 2.71692 2.72213 2.72585 2.73310 2.74576 2.75044 2.76026 2.76645 2.77275 2.78187 2.78620 2.79873 2.80780 2.83267 2.83746 2.84126 2.85634 2.86270 2.87486 2.87573 2.88591 2.89396 2.90110 2.91919 2.92888 2.93073 2.93521 2.94364 2.95611 2.96324 2.97538 2.98921 3.01503 3.02325 3.02756 3.04528 3.06232 3.06545 3.07223 3.09992 3.11887 3.12329 3.12965 3.14629 3.15704 3.16497 3.18430 3.21200 3.21347 3.22913 3.26181 3.32529 3.33335 3.33474 3.37631 3.38167 3.38589 3.39581 3.41754 3.44010 3.46664 3.48762 3.50792 3.56170 3.60054 3.63651 3.64359 3.69832 3.72786 3.76552 3.77519 3.77767 3.78821 3.79317 3.79784 3.79942 3.82683 3.83028 3.83399 3.83790 3.84081 3.84198 3.88457 3.91843 3.93785 3.95088 3.97164 3.98275 3.98767 4.00424 4.04935 4.06079 4.08175 4.11389 4.11885 4.16548 4.17071 4.19557 4.23635 4.29190 4.30664 4.31013 4.49609 4.81249 4.83125 4.85112 4.86720 4.88985 5.03362 5.08051 5.13530 5.14275 5.15806 5.27694 5.30382 5.42987 5.73640 5.81476 5.89838 6.31694 6.43544 6.72668 8.00092 17.28823 17.52962 17.54784 23.54102 23.79248 23.81917 23.82297 23.84427 23.85998 23.88086 23.89029 23.91048 23.91924 23.95987 23.97495 23.97765 23.98049 23.99445 24.00999 24.07520 24.15861 35.59750 35.63784 35.65926 49.92594 50.04633 50.05657 66.78515 189.17566 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 F O O O N N N 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 -0.301248 -0.174387 -0.289961 0.047181 -0.262854 -0.352619 -0.005106 0.218069 -0.000652 0.536721 -0.755677 -0.268681 -0.523928 -0.512110 0.222614 -0.376768 -0.012474 2.549778 -2.121603 -0.103892 0.010678 -0.634188 -0.303068 -0.445342 -0.075830 -0.149732 0.205786 0.178949 0.190840 0.144183 0.147205 0.147643 0.163559 0.150816 0.122522 0.274864 0.366376 0.182059 0.158397 0.146353 0.175796 0.145443 0.139054 0.180777 0.142365 0.137021 0.149452 0.148750 0.146062 0.140807 -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 26 S F O O O N N N C C C C C C C C C C C C C C C C C C -0.301248 -0.174387 -0.289961 0.047181 -0.262854 -0.077755 0.361270 0.218069 0.178298 0.742507 -0.755677 -0.077841 -0.084897 -0.075213 0.222614 0.110040 -0.012474 2.549778 -2.121603 0.071903 0.156121 -0.495134 0.157096 -0.001078 -0.075830 -0.008925 0.00000 1.17353051e-01 6.47613761e-01 1.23644348e+00 3.20361877e+02 2.80454220e+01 2.92372146e+02 -4.40030848e+00 9.35204509e+00 1.83635111e+02 -2.1479 -0.7198 -0.0010 0.0007 0.0011 1.5607 10.4638 16.5404 32.9764 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 10.4172 16.5399 32.9748 36.0745 40.8175 44.9541 66.7824 68.1513 76.0863 87.3211 90.0488 116.6175 131.6577 172.7749 177.8819 193.7049 217.3133 223.7797 227.2053 235.8066 252.1140 262.2835 264.8228 277.0171 284.2516 305.9827 307.3289 324.8065 361.7634 395.5826 409.5831 421.7920 430.2613 436.3407 439.9968 461.8914 471.1438 476.2160 485.4388 538.0555 540.5925 571.0202 581.4619 607.3587 622.7761 661.0856 667.8735 698.0498 727.9795 730.6164 742.1979 781.6735 800.3081 828.2256 833.9638 842.6913 860.7747 863.0241 906.6770 919.3316 930.0073 944.3794 947.9424 959.5830 960.6909 965.1343 977.7482 1012.6123 1014.5827 1041.5989 1067.7554 1093.5599 1106.6211 1110.4724 1128.3580 1136.8452 1140.0852 1165.8993 1184.4881 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Gaussian 16 17-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24FN3O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.27430319999974 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oldchk=/home/apulgar/almacen/pesticidas/H/benthiavalicarb_RR/gaussian/gas/CONF4 #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 benthiavalicarb_RR CONF480 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 19 16 16 16 14 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 0 0 0 2 2 2 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 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 750 A 724 A 724 1142 750 101 101 2557.6400960017 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 -0.0554451960 0.000000 5.190188 0.000000 5.490145 10.115060 0.000000 7.237196 9.043229 5.731092 0.000000 6.708505 9.111234 4.685392 2.281502 0.000000 6.494533 9.570715 3.637854 2.226590 2.290887 0.000000 4.076771 8.169611 2.269264 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8.478316 7.510595 8.810820 7.719207 7.149809 8.363838 9.190365 7.655665 5.490125 5.306398 8.792358 7.966929 8.869868 2.504935 7.913194 3.351891 1.771983 0.000000 6.530462 6.848597 7.199690 2.683275 3.989620 4.361547 5.201046 4.029607 6.851083 5.649461 6.008529 5.954806 7.158985 7.068983 5.262142 6.940520 3.538663 5.571859 4.178830 2.156956 6.287501 3.486343 1.093826 2.774531 5.796158 4.504420 5.876008 7.713481 6.678986 8.147805 7.334887 6.508288 7.141275 8.087218 6.456156 4.379801 4.201075 7.571508 6.557962 7.668354 3.060287 7.364833 2.437831 1.779518 1.776029 0.000000 8.814543 9.308572 8.235305 2.631962 4.703621 4.721282 6.574991 6.216298 6.924632 6.163028 7.022835 7.660931 6.759288 7.024017 7.333790 8.474340 3.980428 8.031943 6.619748 2.161649 8.811792 6.001164 2.796849 1.093360 8.306294 6.978969 6.442503 7.953864 8.416798 7.577158 7.030408 5.825238 7.419852 7.849249 6.172790 4.427612 5.615159 8.877176 7.983058 9.369751 3.069350 9.890276 4.935758 3.782309 3.182832 2.579064 0.000000 9.670752 10.589138 8.203546 2.619862 4.279646 4.600664 6.935932 7.100651 6.504551 5.906497 7.061846 8.192971 5.978637 6.861052 8.091927 9.109677 3.738054 9.071339 7.679482 2.161952 9.947274 7.217474 3.488037 1.091871 9.543660 8.262950 5.983921 7.509532 8.799750 6.749830 6.083497 5.006271 7.474082 7.583784 6.093143 4.467895 6.081913 9.351148 8.763944 10.075412 2.488982 11.007846 6.197774 4.308110 3.817519 3.771930 1.773947 0.000000 9.500553 9.575657 9.002095 3.339745 4.778458 5.555150 7.457278 6.980384 7.764258 6.891773 7.825066 8.529429 7.426641 8.160154 8.117032 9.556568 4.472277 8.616234 7.245400 2.152695 9.283401 6.510296 2.806173 1.092963 8.675171 7.339257 6.896498 8.724329 9.137651 8.294723 7.447097 6.537205 8.622729 8.993370 7.424576 5.538276 6.516790 9.976150 9.207777 10.417210 2.516280 10.349659 5.469241 3.807264 2.644496 3.131901 1.773606 1.773490 0.000000 5.591399 2.572507 9.402406 7.019318 7.486180 7.989305 7.255698 4.625305 10.273154 8.874466 8.482955 7.048394 11.005639 10.400285 5.615735 7.863269 7.396131 3.858473 3.399280 6.519782 3.408000 2.161757 5.018245 7.168574 2.141194 1.082304 9.071542 10.881484 7.637086 12.023751 11.141582 10.591314 10.057419 11.473141 9.994600 8.124253 6.550038 8.871867 7.556374 8.003775 7.103089 4.281863 2.516112 4.841056 4.876256 4.554008 6.887614 8.236189 7.128051 0.000000 C18H24FN3O3S 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 0 357.27430319999974 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;6;7;8;3;4;5;1;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:50nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.98,-2.4281,-.3862;6.7327,1.1393,-.0263;-2.4554,-2.9977,-.9087;-2.186,2.586,.3544;-2.2094,1.6123,-1.7088;-2.8115,.4566,.1753;-.9798,-1.5546,.0344;1.4707,-.4053,.2644;-4.6048,-1.2741,.0442;-3.2478,-.7618,-.49;-2.1922,-1.8856,-.4697;.1456,-2.472,-.0348;-5.7221,-.2654,-.2424;-4.5447,-1.6429,1.5334;1.418,-1.6611,-.0206;.1089,-3.5057,1.1059;-2.3895,1.5601,-.5103;3.7509,-.8783,-.1211;2.7689,.08,.2169;-1.5656,3.7902,-.1859;5.1024,-.5443,-.2098;3.1501,1.402,.4696;-.0559,3.5931,-.2289;-2.0043,4.9269,.7215;5.4299,.7742,.0497;4.4902,1.7503,.3853;-3.3631,-.5111,-1.548;-4.8002,-2.1902,-.519;.0777,-3.0124,-.9853;-6.6883,-.6605,.0825;-5.7901,-.041,-1.3104;-5.5526,.6773,.287;-3.7476,-2.3623,1.7384;-5.4888,-2.0932,1.8499;-4.3873,-.7634,2.1688;-2.9727,.5694,1.1641;-.7889,-.597,.2953;-.8323,-4.0536,1.0489;.1799,-3.0039,2.0737;.9336,-4.2169,1.0168;-1.9508,3.9341,-1.1974;5.8727,-1.2588,-.4673;2.3956,2.1351,.7229;.202,2.7379,-.8556;.4293,4.4821,-.6411;.3271,3.4238,.7816;-1.6591,4.7575,1.745;-3.0926,5.0147,.7323;-1.5831,5.8708,.3664;4.8278,2.7615,.5718; 0.2506149 0.1110159 0.0810255 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= 724 RedAO= T EigKep= 1.38D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 7.41D-07 NBFU= 722 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 -1588.81971652059 -1588.81971652071 -0.000000000114 -1588.81971652 2 1.583415207347e+03 -8.841301695096e+03 3.111482120422e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245581451 LenY= 4245018201 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. PT1768.500S 2023-01-17T05:10:49.000 -88.90055 -24.70203 -19.16530 -19.10253 -19.09270 -14.34974 -14.34425 -14.33948 -10.32600 -10.27977 -10.27626 -10.26776 -10.24381 -10.24009 -10.23774 -10.23127 -10.22552 -10.20889 -10.20505 -10.20116 -10.18677 -10.17838 -10.17270 -10.17054 -10.16963 -10.16415 -7.98686 -5.94986 -5.94638 -5.94222 -1.24098 -1.11382 -1.04797 -1.02406 -0.99665 -0.95086 -0.93373 -0.88268 -0.82843 -0.82086 -0.79849 -0.79631 -0.77023 -0.74940 -0.72253 -0.70578 -0.69630 -0.67880 -0.64418 -0.63734 -0.63363 -0.60322 -0.59249 -0.59223 -0.57627 -0.55779 -0.54942 -0.54421 -0.52534 -0.51295 -0.49398 -0.48830 -0.48450 -0.47685 -0.46985 -0.46802 -0.46459 -0.45966 -0.45274 -0.45226 -0.44706 -0.43678 -0.43190 -0.42755 -0.42451 -0.41926 -0.40993 -0.40809 -0.40255 -0.39977 -0.39600 -0.39147 -0.38643 -0.38372 -0.37528 -0.37107 -0.36440 -0.35457 -0.34970 -0.34737 -0.34380 -0.34197 -0.32829 -0.30813 -0.30642 -0.29631 -0.29097 -0.27303 -0.26203 -0.25562 -0.25131 -0.05649 -0.04153 -0.02340 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0.33989 0.34587 0.34690 0.35139 0.35508 0.35795 0.36248 0.36576 0.36766 0.37485 0.37722 0.37944 0.38598 0.38693 0.39300 0.39480 0.40011 0.40309 0.40691 0.41029 0.41575 0.41766 0.42203 0.42669 0.43643 0.43866 0.44292 0.44726 0.45592 0.46035 0.46407 0.46766 0.47157 0.47676 0.47747 0.48716 0.49454 0.49621 0.50419 0.51368 0.52037 0.52984 0.53480 0.53944 0.54096 0.54579 0.55317 0.56008 0.56161 0.56628 0.57034 0.57296 0.57604 0.58363 0.58600 0.59331 0.59569 0.59707 0.60381 0.60955 0.61774 0.62209 0.62734 0.63484 0.64162 0.64605 0.64964 0.65394 0.66045 0.66575 0.66818 0.67183 0.67693 0.67824 0.68164 0.68243 0.68639 0.69141 0.69330 0.69631 0.70101 0.70370 0.70855 0.71670 0.72132 0.72335 0.72766 0.73046 0.73224 0.73573 0.74034 0.74864 0.74988 0.75570 0.76236 0.76758 0.77242 0.77496 0.78222 0.78658 0.79382 0.79734 0.79992 0.80134 0.80902 0.81734 0.82079 0.82951 0.84136 0.84846 0.85276 0.86643 0.87169 0.87830 0.88491 0.88783 0.89810 0.90681 0.91267 0.92370 0.93194 0.93805 0.94901 0.95790 0.96371 0.96726 0.97242 0.98432 0.98608 0.99570 1.00281 1.00895 1.01882 1.02491 1.02666 1.03451 1.03623 1.04579 1.05015 1.06446 1.06925 1.07852 1.08952 1.09755 1.10283 1.11166 1.13401 1.13984 1.14373 1.14818 1.16417 1.17279 1.17948 1.18895 1.19509 1.21051 1.21373 1.22917 1.23740 1.24131 1.25138 1.26025 1.26956 1.27020 1.28109 1.28502 1.29095 1.29476 1.32632 1.33680 1.33880 1.35250 1.35975 1.37633 1.38665 1.39157 1.40672 1.41988 1.42879 1.43140 1.43652 1.44759 1.45295 1.45874 1.46599 1.47123 1.47196 1.47812 1.48221 1.48606 1.49101 1.50023 1.51087 1.52146 1.52394 1.53224 1.53650 1.53958 1.54636 1.54950 1.55158 1.56026 1.57156 1.57294 1.58074 1.58603 1.58920 1.59610 1.59697 1.60341 1.60902 1.61142 1.61525 1.62142 1.62910 1.63819 1.64253 1.64950 1.65577 1.65950 1.66145 1.66889 1.67744 1.67982 1.68520 1.69468 1.69703 1.70129 1.70749 1.71389 1.73325 1.73777 1.74864 1.75835 1.76282 1.76689 1.77847 1.78514 1.79114 1.79367 1.81235 1.82017 1.82987 1.83598 1.84014 1.84763 1.85998 1.86765 1.87404 1.88093 1.88284 1.88956 1.89832 1.91026 1.91426 1.92499 1.94851 1.95408 1.95715 1.96674 1.97110 1.97680 1.98784 1.99609 2.00243 2.00976 2.01987 2.03016 2.04114 2.04447 2.04909 2.05901 2.06241 2.06567 2.07436 2.08866 2.11011 2.11752 2.11951 2.12149 2.13066 2.13244 2.14230 2.14796 2.15460 2.18410 2.18993 2.21766 2.23762 2.26196 2.26510 2.27050 2.27522 2.28289 2.30360 2.31882 2.32195 2.32479 2.35970 2.36521 2.37487 2.38295 2.39448 2.39966 2.41127 2.42216 2.43693 2.44650 2.45447 2.46779 2.47900 2.48355 2.49162 2.49731 2.51056 2.51268 2.52055 2.52753 2.53410 2.53698 2.54891 2.55882 2.56427 2.56633 2.57139 2.58182 2.58670 2.59923 2.60600 2.61606 2.61938 2.63535 2.63939 2.64559 2.65750 2.66196 2.67215 2.67602 2.68546 2.70038 2.70625 2.70961 2.71692 2.72213 2.72585 2.73310 2.74576 2.75044 2.76026 2.76645 2.77275 2.78187 2.78620 2.79873 2.80780 2.83267 2.83746 2.84126 2.85634 2.86270 2.87486 2.87573 2.88591 2.89396 2.90110 2.91919 2.92888 2.93073 2.93521 2.94364 2.95611 2.96324 2.97538 2.98921 3.01503 3.02325 3.02756 3.04528 3.06232 3.06545 3.07223 3.09992 3.11887 3.12329 3.12965 3.14629 3.15704 3.16497 3.18430 3.21200 3.21347 3.22913 3.26181 3.32529 3.33335 3.33474 3.37631 3.38167 3.38589 3.39581 3.41754 3.44010 3.46664 3.48762 3.50792 3.56170 3.60054 3.63651 3.64359 3.69832 3.72786 3.76552 3.77519 3.77767 3.78821 3.79317 3.79784 3.79942 3.82683 3.83028 3.83399 3.83790 3.84081 3.84198 3.88457 3.91843 3.93785 3.95088 3.97164 3.98275 3.98767 4.00424 4.04935 4.06079 4.08175 4.11389 4.11885 4.16548 4.17071 4.19557 4.23635 4.29190 4.30664 4.31013 4.49609 4.81249 4.83125 4.85112 4.86720 4.88985 5.03362 5.08051 5.13530 5.14275 5.15806 5.27694 5.30382 5.42987 5.73640 5.81476 5.89838 6.31694 6.43544 6.72668 8.00092 17.28823 17.52962 17.54784 23.54102 23.79248 23.81917 23.82297 23.84427 23.85998 23.88086 23.89029 23.91048 23.91924 23.95987 23.97495 23.97765 23.98049 23.99445 24.00999 24.07520 24.15861 35.59750 35.63784 35.65926 49.92594 50.04633 50.05657 66.78515 189.17566 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 F O O O N N N 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 -0.301249 -0.174387 -0.289961 0.047181 -0.262853 -0.352619 -0.005106 0.218069 -0.000652 0.536721 -0.755677 -0.268681 -0.523928 -0.512110 0.222615 -0.376768 -0.012474 2.549778 -2.121603 -0.103892 0.010678 -0.634187 -0.303068 -0.445342 -0.075830 -0.149732 0.205786 0.178949 0.190840 0.144183 0.147205 0.147643 0.163559 0.150816 0.122522 0.274864 0.366376 0.182059 0.158397 0.146353 0.175796 0.145443 0.139054 0.180777 0.142365 0.137021 0.149452 0.148750 0.146062 0.140807 -0.00000 0.2983 1.6461 3.1427 3.5602 -166.5779 -156.4460 -169.7302 -9.3702 -8.3883 -0.9615 -2.3265 7.8053 -5.4788 -9.3702 -8.3883 -0.9615 -114.9048 95.1233 4.5378 44.7355 -25.5975 10.4505 6.0350 -0.7062 15.8850 15.3108 -11657.5561 -4967.6886 -669.7874 -208.7016 -65.6920 -113.6074 -72.6218 -12.5645 20.4893 -2715.5584 -2006.1964 -1001.7581 15.7032 -37.2274 18.4878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2023-01-17T00:00:00.000 0 Wavefunction benthiavalicarb_RR CONF480 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1588.8197165 RMSD=7.494e-09 Dipole=0.2186377,0.4454498,1.3098609 Quadrupole=-3.6689209,7.3764491,-3.7075281,-4.6389459,-6.9890895,1.8412999 PG=C01 [X(C18H24F1N3O3S1)] 0 2.4785159671 -2.6945189513 -0.7479115189 0 6.7175989032 0.205827591 -0.0021146415 0 -2.9845139726 -2.3915465202 -1.2009003404 0 -1.8884074128 2.8635482679 0.8060744151 0 -2.0669342885 2.2000241678 -1.3694978564 0 -2.8217528246 0.8932062573 0.3540566896 0 -1.3069815535 -1.3230184796 -0.1083385911 0 1.2872902708 -0.5845488284 0.2123170486 0 -4.8510582904 -0.5237912574 0.0345414511 0 -3.4365462287 -0.1445239263 -0.4599827708 0 -2.5578731393 -1.4012812638 -0.6211005542 0 -0.3293933849 -2.3752588473 -0.3317357269 0 -5.8092468034 0.66616044 -0.0820860056 0 -4.8372215626 -1.1008900014 1.457278655 0 1.0486582534 -1.767449811 -0.2401524421 0 -0.5113129444 -3.5411801699 0.657502576 0 -2.2457643805 2.0083615236 -0.1851579247 0 3.4707258369 -1.3249770438 -0.2937425769 0 2.6425770084 -0.290799332 0.1976806942 0 -1.1006002661 4.0284318778 0.4194269643 0 4.8561668025 -1.1814570032 -0.3713093446 0 3.215740554 0.9138281719 0.618614409 0 0.3633600593 3.6223735212 0.3103249264 0 -1.3618518681 5.079309269 1.4848440558 0 5.3757436745 0.0264947279 0.0573169161 0 4.5920093035 1.0723027969 0.5476457944 0 -3.5197777205 0.2649425192 -1.4703491413 0 -5.1824791492 -1.3146342809 -0.6432811513 0 -0.4816298245 -2.7626485744 -1.3450881858 0 -6.8212693981 0.3740956518 0.2108714385 0 -5.8496640547 1.0444513598 -1.1073092843 0 -5.4996704605 1.4914974523 0.5665254265 0 -4.1536254477 -1.9497493566 1.5410514807 0 -5.835488285 -1.4491421486 1.7338308154 0 -4.5483142268 -0.3505293176 2.2025556403 0 -2.9587718172 0.8895964764 1.3528664795 0 -0.9756454989 -0.4489098239 0.2758584377 0 -1.523230134 -3.933513157 0.55078216 0 -0.3615644436 -3.1945063631 1.6826188205 0 0.1991803565 -4.34510288 0.4504065666 0 -1.4663066589 4.3658418176 -0.5524838254 0 5.5113210914 -1.9573229732 -0.744117326 0 2.5788765946 1.7061463425 0.9894552627 0 0.4888277966 2.8343029626 -0.4339499771 0 0.9717497496 4.4801233452 0.0110042762 0 0.7230811628 3.2604575239 1.2778336178 0 -1.0393217801 4.7210391796 2.4661964809 0 -2.4252398962 5.3217400098 1.5359937066 0 -0.808295185 5.9923035981 1.2512094723 0 5.0758779317 1.9880694766 0.8616911142 Gaussian 16 17-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24FN3O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 357.27430319999974 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;6;7;8;3;4;5;1;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:50nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4785,-2.6945,-.7479;6.7176,.2058,-.0021;-2.9845,-2.3915,-1.2009;-1.8884,2.8635,.8061;-2.0669,2.2,-1.3695;-2.8218,.8932,.3541;-1.307,-1.323,-.1083;1.2873,-.5845,.2123;-4.8511,-.5238,.0345;-3.4365,-.1445,-.46;-2.5579,-1.4013,-.6211;-.3294,-2.3753,-.3317;-5.8092,.6662,-.0821;-4.8372,-1.1009,1.4573;1.0487,-1.7674,-.2402;-.5113,-3.5412,.6575;-2.2458,2.0084,-.1852;3.4707,-1.325,-.2937;2.6426,-.2908,.1977;-1.1006,4.0284,.4194;4.8562,-1.1815,-.3713;3.2157,.9138,.6186;.3634,3.6224,.3103;-1.3619,5.0793,1.4848;5.3757,.0265,.0573;4.592,1.0723,.5476;-3.5198,.2649,-1.4703;-5.1825,-1.3146,-.6433;-.4816,-2.7626,-1.3451;-6.8213,.3741,.2109;-5.8497,1.0445,-1.1073;-5.4997,1.4915,.5665;-4.1536,-1.9497,1.5411;-5.8355,-1.4491,1.7338;-4.5483,-.3505,2.2026;-2.9588,.8896,1.3529;-.9756,-.4489,.2759;-1.5232,-3.9335,.5508;-.3616,-3.1945,1.6826;.1992,-4.3451,.4504;-1.4663,4.3658,-.5525;5.5113,-1.9573,-.7441;2.5789,1.7061,.9895;.4888,2.8343,-.434;.9718,4.4801,.011;.7231,3.2605,1.2778;-1.0393,4.721,2.4662;-2.4252,5.3217,1.536;-.8083,5.9923,1.2512;5.0759,1.9881,.8617; oldchk=/home/apulgar/almacen/pesticidas/H/benthiavalicarb_RR/gaussian/gas/CONF4 #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 benthiavalicarb_RR CONF480 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 19 16 16 16 14 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 0 0 0 2 2 2 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 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 750 A 724 A 724 1142 750 101 101 2557.6400960017 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 -0.0554451960 0.000000 5.190188 0.000000 5.490145 10.115060 0.000000 7.237196 9.043229 5.731092 0.000000 6.708505 9.111234 4.685392 2.281502 0.000000 6.494533 9.570715 3.637854 2.226590 2.290887 0.000000 4.076771 8.169611 2.269264 4.324529 3.818361 2.723966 0.000000 2.606344 5.491714 4.848787 4.725143 4.637543 4.368991 2.716322 0.000000 7.684201 11.591700 2.915273 4.565811 4.140271 2.495607 3.635885 6.141223 0.000000 6.447739 10.170499 2.408818 3.612220 2.863557 1.455168 2.459176 4.791684 1.545717 0.000000 5.201323 9.433998 1.224261 4.546843 3.710865 2.507038 1.354171 4.018323 2.541368 1.541903 0.000000 2.856481 7.512041 2.793811 5.583031 5.002920 4.167137 1.453546 2.473116 4.899749 3.827143 2.449181 0.000000 8.967971 12.535556 4.310503 4.581520 4.244416 3.027687 4.922186 7.211920 1.532225 2.535690 3.890538 6.272268 0.000000 7.805289 11.719693 3.487726 4.983607 5.153755 3.042307 3.868216 6.271059 1.535388 2.559769 3.099246 5.014489 2.537113 0.000000 1.778137 6.007277 4.192733 5.582749 5.169448 4.734159 2.400819 1.288770 6.035627 4.774858 3.645034 1.508922 7.278620 6.161912 0.000000 3.410440 8.168986 3.300309 6.552786 6.284116 5.009391 2.477871 3.489245 5.322228 4.619852 3.225275 1.539825 6.805645 5.030720 2.526938 0.000000 6.689738 9.144644 4.575661 1.357052 1.213003 1.366048 3.461980 4.400414 3.639728 2.475562 3.451539 4.786449 3.809270 4.368145 5.011287 5.875016 0.000000 1.751112 3.601471 6.605348 6.890113 6.651959 6.703377 4.781304 2.360449 8.366705 7.009387 6.037963 3.942771 9.493541 8.493426 2.462735 4.655433 6.618247 0.000000 2.588229 4.110032 6.167116 5.554266 5.553355 5.593320 4.093670 1.386833 7.499031 6.116343 5.380358 3.668496 8.510427 7.628251 2.216477 4.552300 5.415587 1.413100 0.000000 7.705246 8.712878 6.884091 1.458455 2.734434 3.577189 5.381371 5.198510 5.910737 4.862465 5.717353 6.493555 5.807559 6.430351 6.216639 7.596247 2.399502 7.075636 5.719817 0.000000 2.843310 2.350700 7.976767 7.952206 7.769178 7.986290 6.170380 3.665215 9.737939 8.357762 7.421503 5.321350 10.828129 9.864685 3.854570 5.952864 7.787620 1.395013 2.452958 7.953067 0.000000 3.928239 3.626235 7.258050 5.467072 5.789088 6.043322 5.097741 2.475708 8.214690 6.821759 6.342810 4.928411 9.055535 8.343419 3.552883 5.808575 5.627796 2.430980 1.398867 5.326465 2.839219 0.000000 6.745137 7.221271 7.046935 2.427352 3.278904 4.194665 5.236623 4.308300 6.667601 5.405754 5.885428 6.071552 6.855236 7.118340 5.461031 7.225101 3.107743 5.873406 4.529949 1.523144 6.612619 3.945546 0.000000 8.953548 9.551931 8.103082 2.376465 4.115178 4.575309 6.597806 6.380954 6.758156 5.947701 6.918347 7.741868 6.458365 7.090403 7.460850 8.701767 3.605680 8.217789 6.821313 1.519115 9.016998 6.249475 2.545292 0.000000 4.055396 1.355090 8.793403 7.834373 7.883748 8.248527 6.819637 4.136768 10.241622 8.829117 8.089566 6.202288 11.204134 10.369935 4.693655 6.909845 7.878704 2.361951 2.755100 7.621657 1.383050 2.401672 6.174006 8.541895 0.000000 4.509353 2.360328 8.512307 6.728384 7.020593 7.418451 6.400467 3.711977 9.590741 8.182523 7.655417 6.072825 10.428214 9.719084 4.608705 6.880421 6.940343 2.777078 2.404331 6.415679 2.448202 1.387179 4.943749 7.237603 1.395843 0.000000 6.727545 10.342296 2.723241 3.820501 2.421872 2.051929 3.045186 5.163420 2.158496 1.093357 2.103042 4.294841 2.707382 3.488862 5.149234 5.297658 2.512834 7.264942 6.408259 4.856699 8.570671 7.081810 5.433406 6.047143 9.028894 8.397930 0.000000 7.784978 12.013940 2.510325 5.514413 4.752561 3.382643 3.912252 6.566810 1.093031 2.109748 2.626130 4.977392 2.152051 2.139449 6.260561 5.335667 4.458304 8.660268 7.936432 6.807308 10.043213 8.780007 7.485970 7.746523 10.666093 10.131949 2.437966 0.000000 3.020550 7.902172 2.534351 6.185517 5.209790 4.661389 2.069611 3.209160 5.099781 4.045926 2.586168 1.095504 6.460295 5.439290 2.133796 2.148805 5.217293 4.335129 4.272101 7.043821 5.651591 5.571639 6.650031 8.383294 6.637385 6.635594 4.290960 4.968628 0.000000 9.839800 13.541589 4.935845 5.557407 5.332475 4.035605 5.778362 8.165032 2.172332 3.489321 4.692621 7.070914 1.093305 2.768675 8.168562 7.439383 4.874722 10.443498 9.487183 6.791445 11.794965 10.059778 7.885436 7.318967 12.202931 11.439573 3.706516 2.503401 7.242320 0.000000 9.136063 12.643609 4.474810 4.760431 3.963980 3.365518 5.219082 7.438493 2.181839 2.766917 4.129636 6.539826 1.093536 3.493514 7.499707 7.255382 3.842861 9.651205 8.695059 5.812802 10.959525 9.229162 6.874375 6.568089 11.331477 10.572048 2.483506 2.495144 6.585312 1.769462 0.000000 9.105050 12.297885 4.952559 3.870546 4.004232 2.752152 5.094662 7.106213 2.182909 2.826087 4.293343 6.518469 1.094402 2.820063 7.358809 7.086595 3.379361 9.441430 8.343190 5.080304 10.736274 8.734690 6.243509 5.553129 10.985452 10.100400 3.094070 3.072233 6.850749 1.766833 1.767503 0.000000 7.055447 11.189790 3.013355 5.370218 5.481441 3.356373 3.349128 5.764796 2.188456 2.788759 2.742653 4.279386 3.495517 1.093107 5.501788 4.071824 4.720845 7.866864 7.123561 6.805708 9.242497 7.959807 7.277802 7.563387 9.844587 9.306223 3.791458 2.496642 4.740692 3.779677 4.342303 3.821481 0.000000 8.765425 12.780158 4.198670 5.919415 6.095003 4.058691 4.890488 7.334610 2.170936 3.502823 4.036181 5.953263 2.787965 1.092839 7.168640 5.820820 5.340690 9.525339 8.693624 7.358712 10.900218 9.420832 8.134640 7.918087 11.431532 10.793397 4.308987 2.468841 6.314178 2.572035 3.780250 3.181625 1.765342 0.000000 7.973449 11.493081 4.265529 4.399495 5.042037 2.818659 4.097829 6.170097 2.195896 2.892676 3.610951 5.321791 2.800571 1.096333 6.269018 5.372599 4.070292 8.454943 7.465387 5.851631 9.785678 8.024214 6.594622 6.336545 10.160272 9.397270 3.863538 3.070904 5.911177 3.107766 3.820300 2.640973 1.775069 1.755981 0.000000 6.842752 9.794675 4.157919 2.311092 3.150216 1.008171 3.123971 4.637133 2.704883 2.141050 3.050473 4.517831 3.199097 2.738889 5.065284 5.109341 2.031141 6.996720 5.839769 3.765156 8.266517 6.218064 4.426231 4.485673 8.478652 7.595792 2.945415 3.713235 5.172435 4.060638 3.799171 2.727047 3.086256 3.726973 2.187814 0.000000 4.245244 7.726057 3.160729 3.476585 3.303780 2.283748 1.010671 2.267888 3.883641 2.586532 2.053044 2.120762 4.973450 4.090550 2.470348 3.150142 2.804268 4.567511 3.622519 4.481385 5.913162 4.420662 4.285962 5.672037 6.372905 5.778126 3.167244 4.392237 2.867910 5.903633 5.281982 4.931173 3.735343 5.171481 4.060271 2.623802 0.000000 4.385850 9.238566 2.753435 6.811650 6.450067 5.002208 2.701090 4.385105 4.792405 4.363355 2.975902 2.152264 6.318818 4.452868 3.454275 1.090546 6.030716 5.697129 5.545087 7.974236 7.008621 6.779319 7.791564 9.062532 7.970007 7.902807 5.069340 4.655579 2.459711 6.836684 6.800546 6.726297 3.440194 5.115396 4.971646 5.095734 3.538063 0.000000 3.771408 8.032132 3.979861 6.308693 6.428426 4.952474 2.757500 3.419413 5.477630 4.832044 3.653293 2.174816 6.906242 4.946263 2.778897 1.092461 5.840260 4.699744 4.434120 7.369713 5.957827 5.550462 6.991320 8.336409 6.777401 6.635640 5.646530 5.673178 3.060707 7.525208 7.474737 7.043041 3.993643 5.745673 5.087968 4.851198 3.145532 1.782317 0.000000 3.058719 7.962759 4.084006 7.513267 7.161426 6.047744 3.422530 3.922045 6.346674 5.629581 4.173195 2.184359 7.842035 6.074871 2.800496 1.092694 6.837266 4.514192 4.740405 8.473870 5.689587 6.065005 7.970399 9.608664 6.786913 6.975291 6.226754 6.272332 2.488266 8.462560 8.249987 8.158204 5.086663 6.815496 6.447119 6.179739 4.073206 1.773747 1.776698 0.000000 8.090025 9.197007 6.956126 2.068994 2.391450 3.836437 5.708396 5.716081 5.975756 4.922784 5.869918 6.839864 5.724513 6.729589 6.636254 8.055872 2.510019 7.538346 6.255396 1.091878 8.413027 5.933754 2.155195 2.161169 8.124989 6.982899 4.677242 6.788666 7.239695 6.722527 5.527503 5.077604 7.175741 7.624370 6.271616 4.235811 4.910064 8.372558 7.960842 8.925256 0.000000 3.121118 2.585516 8.519179 8.966598 8.666290 8.875338 6.877195 4.543315 10.490006 9.134074 8.089265 5.870151 11.639425 10.614705 4.495041 6.383202 8.729918 2.183284 3.448765 8.994476 1.081749 3.920489 7.664618 10.085781 2.143878 3.419418 9.328806 10.713570 6.076609 12.587307 11.756468 11.612669 9.931427 11.625341 10.604760 9.178495 6.737685 7.420714 6.473829 5.945353 9.418409 0.000000 4.732269 4.512559 7.248452 4.618423 5.233750 5.498309 5.047859 2.742157 7.815908 6.458418 6.215802 5.182803 8.519999 7.943351 3.989909 6.098680 4.974757 3.410235 2.149129 4.388222 3.921222 1.082075 3.006935 5.210852 3.393019 2.156306 6.732109 8.487025 5.898044 9.525928 8.710600 8.092457 7.680912 9.017288 7.516540 5.609311 4.217596 6.987523 5.757001 6.524657 5.080853 5.002551 0.000000 5.884327 6.774434 6.321536 2.681373 2.794545 3.917749 4.540295 3.569839 6.325398 4.927743 5.220880 5.274416 6.670112 6.886893 4.639730 6.545100 2.867415 5.119666 3.847578 2.163441 5.933288 3.497452 1.091211 3.485232 5.657480 4.572119 4.872849 7.030023 5.753071 7.739892 6.620684 6.218214 6.952709 7.940035 6.516680 4.342872 3.664423 7.128914 6.445896 7.239465 2.486405 6.948476 2.768957 0.000000 7.370332 7.161324 8.021258 3.380229 4.042059 5.232047 6.235649 5.078484 7.677552 6.406424 6.888303 6.986180 7.780546 8.184349 6.253092 8.182832 4.062079 6.327475 5.058480 2.159970 6.876653 4.257129 1.093374 2.824345 6.263555 5.000750 6.335296 8.478316 7.510595 8.810820 7.719207 7.149809 8.363838 9.190365 7.655665 5.490125 5.306398 8.792358 7.966929 8.869868 2.504935 7.913194 3.351891 1.771983 0.000000 6.530462 6.848597 7.199690 2.683275 3.989620 4.361547 5.201046 4.029607 6.851083 5.649461 6.008529 5.954806 7.158985 7.068983 5.262142 6.940520 3.538663 5.571859 4.178830 2.156956 6.287501 3.486343 1.093826 2.774531 5.796158 4.504420 5.876008 7.713481 6.678986 8.147805 7.334887 6.508288 7.141275 8.087218 6.456156 4.379801 4.201075 7.571508 6.557962 7.668354 3.060287 7.364833 2.437831 1.779518 1.776029 0.000000 8.814543 9.308572 8.235305 2.631962 4.703621 4.721282 6.574991 6.216298 6.924632 6.163028 7.022835 7.660931 6.759288 7.024017 7.333790 8.474340 3.980428 8.031943 6.619748 2.161649 8.811792 6.001164 2.796849 1.093360 8.306294 6.978969 6.442503 7.953864 8.416798 7.577158 7.030408 5.825238 7.419852 7.849249 6.172790 4.427612 5.615159 8.877176 7.983058 9.369751 3.069350 9.890276 4.935758 3.782309 3.182832 2.579064 0.000000 9.670752 10.589138 8.203546 2.619862 4.279646 4.600664 6.935932 7.100651 6.504551 5.906497 7.061846 8.192971 5.978637 6.861052 8.091927 9.109677 3.738054 9.071339 7.679482 2.161952 9.947274 7.217474 3.488037 1.091871 9.543660 8.262950 5.983921 7.509532 8.799750 6.749830 6.083497 5.006271 7.474082 7.583784 6.093143 4.467895 6.081913 9.351148 8.763944 10.075412 2.488982 11.007846 6.197774 4.308110 3.817519 3.771930 1.773947 0.000000 9.500553 9.575657 9.002095 3.339745 4.778458 5.555150 7.457278 6.980384 7.764258 6.891773 7.825066 8.529429 7.426641 8.160154 8.117032 9.556568 4.472277 8.616234 7.245400 2.152695 9.283401 6.510296 2.806173 1.092963 8.675171 7.339257 6.896498 8.724329 9.137651 8.294723 7.447097 6.537205 8.622729 8.993370 7.424576 5.538276 6.516790 9.976150 9.207777 10.417210 2.516280 10.349659 5.469241 3.807264 2.644496 3.131901 1.773606 1.773490 0.000000 5.591399 2.572507 9.402406 7.019318 7.486180 7.989305 7.255698 4.625305 10.273154 8.874466 8.482955 7.048394 11.005639 10.400285 5.615735 7.863269 7.396131 3.858473 3.399280 6.519782 3.408000 2.161757 5.018245 7.168574 2.141194 1.082304 9.071542 10.881484 7.637086 12.023751 11.141582 10.591314 10.057419 11.473141 9.994600 8.124253 6.550038 8.871867 7.556374 8.003775 7.103089 4.281863 2.516112 4.841056 4.876256 4.554008 6.887614 8.236189 7.128051 0.000000 C18H24FN3O3S 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 0 357.27430319999974 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;6;7;8;3;4;5;1;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:50nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.98,-2.4281,-.3862;6.7327,1.1393,-.0263;-2.4554,-2.9977,-.9087;-2.186,2.586,.3544;-2.2094,1.6123,-1.7088;-2.8115,.4566,.1753;-.9798,-1.5546,.0344;1.4707,-.4053,.2644;-4.6048,-1.2741,.0442;-3.2478,-.7618,-.49;-2.1922,-1.8856,-.4697;.1456,-2.472,-.0348;-5.7221,-.2654,-.2424;-4.5447,-1.6429,1.5334;1.418,-1.6611,-.0206;.1089,-3.5057,1.1059;-2.3895,1.5601,-.5103;3.7509,-.8783,-.1211;2.7689,.08,.2169;-1.5656,3.7902,-.1859;5.1024,-.5443,-.2098;3.1501,1.402,.4696;-.0559,3.5931,-.2289;-2.0043,4.9269,.7215;5.4299,.7742,.0497;4.4902,1.7503,.3853;-3.3631,-.5111,-1.548;-4.8002,-2.1902,-.519;.0777,-3.0124,-.9853;-6.6883,-.6605,.0825;-5.7901,-.041,-1.3104;-5.5526,.6773,.287;-3.7476,-2.3623,1.7384;-5.4888,-2.0932,1.8499;-4.3873,-.7634,2.1688;-2.9727,.5694,1.1641;-.7889,-.597,.2953;-.8323,-4.0536,1.0489;.1799,-3.0039,2.0737;.9336,-4.2169,1.0168;-1.9508,3.9341,-1.1974;5.8727,-1.2588,-.4673;2.3956,2.1351,.7229;.202,2.7379,-.8556;.4293,4.4821,-.6411;.3271,3.4238,.7816;-1.6591,4.7575,1.745;-3.0926,5.0147,.7323;-1.5831,5.8708,.3664;4.8278,2.7615,.5718; 0.2506149 0.1110159 0.0810255 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= 724 RedAO= T EigKep= 1.38D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 7.41D-07 NBFU= 722 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 -1588.81971652059 -1588.81971652060 -0.000000000005 -1588.81971652 2 1.583415207347e+03 -8.841301695096e+03 3.111482120422e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245581451 LenY= 4245018201 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7344 261.88 0.0182 0.000 99 102 0.50885 100 103 0.37788 101 102 -0.25941 -1588.64573033 2 Singlet-A 4.7546 260.76 0.0004 0.000 99 102 0.19931 100 103 0.13232 101 102 0.64880 3 Singlet-A 4.9599 249.98 0.1467 0.000 98 102 -0.12098 99 103 -0.24826 100 102 0.62331 100 103 -0.12302 4 Singlet-A 5.1303 241.67 0.0041 0.000 98 102 0.60648 99 102 -0.24989 100 103 0.17794 5 Singlet-A 5.2873 234.49 0.0016 0.000 101 103 0.69263 6 Singlet-A 5.3938 229.86 0.0040 0.000 99 104 -0.16386 100 104 0.64631 101 104 -0.14283 7 Singlet-A 5.4140 229.01 0.0095 0.000 98 104 0.12473 99 102 -0.10260 99 104 0.62532 100 103 0.15689 100 104 0.11899 8 Singlet-A 5.4712 226.61 0.1117 0.000 93 102 0.10959 98 102 -0.26976 99 102 -0.29628 99 104 -0.17821 100 103 0.44279 100 104 -0.15722 100 107 -0.11194 9 Singlet-A 5.4988 225.48 0.0092 0.000 101 104 -0.13157 101 106 0.41867 101 107 -0.13285 101 109 -0.38950 101 110 0.10966 101 111 -0.18617 101 113 0.13546 10 Singlet-A 5.5206 224.59 0.0004 0.000 94 102 0.11028 95 102 0.64120 96 102 0.19654 PT66401.200S 2023-01-17T05:57:04.000 -88.90055 -24.70203 -19.16530 -19.10253 -19.09270 -14.34974 -14.34425 -14.33948 -10.32600 -10.27977 -10.27626 -10.26776 -10.24381 -10.24009 -10.23774 -10.23127 -10.22552 -10.20889 -10.20505 -10.20116 -10.18677 -10.17838 -10.17270 -10.17054 -10.16963 -10.16415 -7.98686 -5.94986 -5.94638 -5.94222 -1.24098 -1.11382 -1.04797 -1.02406 -0.99665 -0.95086 -0.93373 -0.88268 -0.82843 -0.82086 -0.79849 -0.79631 -0.77023 -0.74940 -0.72253 -0.70578 -0.69630 -0.67880 -0.64418 -0.63734 -0.63363 -0.60322 -0.59249 -0.59223 -0.57627 -0.55779 -0.54942 -0.54421 -0.52534 -0.51295 -0.49398 -0.48830 -0.48450 -0.47685 -0.46985 -0.46802 -0.46459 -0.45966 -0.45274 -0.45226 -0.44706 -0.43678 -0.43190 -0.42755 -0.42451 -0.41926 -0.40993 -0.40809 -0.40255 -0.39977 -0.39600 -0.39147 -0.38643 -0.38372 -0.37528 -0.37107 -0.36440 -0.35457 -0.34970 -0.34737 -0.34380 -0.34197 -0.32829 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2.89396 2.90110 2.91919 2.92888 2.93073 2.93521 2.94364 2.95611 2.96324 2.97538 2.98921 3.01503 3.02325 3.02756 3.04528 3.06232 3.06545 3.07223 3.09992 3.11887 3.12329 3.12965 3.14629 3.15704 3.16497 3.18430 3.21200 3.21347 3.22913 3.26181 3.32529 3.33335 3.33474 3.37631 3.38167 3.38589 3.39581 3.41754 3.44010 3.46664 3.48762 3.50792 3.56170 3.60054 3.63651 3.64359 3.69832 3.72786 3.76552 3.77519 3.77767 3.78821 3.79317 3.79784 3.79942 3.82683 3.83028 3.83399 3.83790 3.84081 3.84198 3.88457 3.91843 3.93785 3.95088 3.97164 3.98275 3.98767 4.00424 4.04935 4.06079 4.08175 4.11389 4.11885 4.16548 4.17071 4.19557 4.23635 4.29190 4.30664 4.31013 4.49609 4.81249 4.83125 4.85112 4.86720 4.88985 5.03362 5.08051 5.13530 5.14275 5.15806 5.27694 5.30382 5.42987 5.73640 5.81476 5.89838 6.31694 6.43544 6.72668 8.00092 17.28823 17.52962 17.54784 23.54102 23.79248 23.81917 23.82297 23.84427 23.85998 23.88086 23.89029 23.91048 23.91924 23.95987 23.97495 23.97765 23.98049 23.99445 24.00999 24.07520 24.15861 35.59750 35.63784 35.65926 49.92594 50.04633 50.05657 66.78515 189.17566 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 F O O O N N N 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 -0.301249 -0.174387 -0.289961 0.047181 -0.262853 -0.352619 -0.005106 0.218069 -0.000652 0.536721 -0.755677 -0.268681 -0.523928 -0.512110 0.222615 -0.376768 -0.012474 2.549778 -2.121603 -0.103892 0.010678 -0.634187 -0.303068 -0.445342 -0.075830 -0.149732 0.205786 0.178949 0.190840 0.144183 0.147205 0.147643 0.163559 0.150816 0.122522 0.274864 0.366376 0.182059 0.158397 0.146353 0.175796 0.145443 0.139054 0.180777 0.142365 0.137021 0.149452 0.148750 0.146062 0.140807 -0.00000 0.2983 1.6461 3.1427 3.5602 -166.5779 -156.4460 -169.7302 -9.3702 -8.3883 -0.9615 -2.3265 7.8053 -5.4788 -9.3702 -8.3883 -0.9615 -114.9048 95.1233 4.5378 44.7355 -25.5975 10.4505 6.0350 -0.7062 15.8850 15.3108 -11657.5561 -4967.6886 -669.7874 -208.7016 -65.6920 -113.6074 -72.6218 -12.5645 20.4893 -2715.5584 -2006.1964 -1001.7581 15.7032 -37.2274 18.4878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2023-01-17T00:00:00.000 0 Electronic spectrum benthiavalicarb_RR CONF480 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1588.8197165 RMSD=7.492e-09 PG=C01 [X(C18H24F1N3O3S1)] 0 2.4785159671 -2.6945189513 -0.7479115189 0 6.7175989032 0.205827591 -0.0021146415 0 -2.9845139726 -2.3915465202 -1.2009003404 0 -1.8884074128 2.8635482679 0.8060744151 0 -2.0669342885 2.2000241678 -1.3694978564 0 -2.8217528246 0.8932062573 0.3540566896 0 -1.3069815535 -1.3230184796 -0.1083385911 0 1.2872902708 -0.5845488284 0.2123170486 0 -4.8510582904 -0.5237912574 0.0345414511 0 -3.4365462287 -0.1445239263 -0.4599827708 0 -2.5578731393 -1.4012812638 -0.6211005542 0 -0.3293933849 -2.3752588473 -0.3317357269 0 -5.8092468034 0.66616044 -0.0820860056 0 -4.8372215626 -1.1008900014 1.457278655 0 1.0486582534 -1.767449811 -0.2401524421 0 -0.5113129444 -3.5411801699 0.657502576 0 -2.2457643805 2.0083615236 -0.1851579247 0 3.4707258369 -1.3249770438 -0.2937425769 0 2.6425770084 -0.290799332 0.1976806942 0 -1.1006002661 4.0284318778 0.4194269643 0 4.8561668025 -1.1814570032 -0.3713093446 0 3.215740554 0.9138281719 0.618614409 0 0.3633600593 3.6223735212 0.3103249264 0 -1.3618518681 5.079309269 1.4848440558 0 5.3757436745 0.0264947279 0.0573169161 0 4.5920093035 1.0723027969 0.5476457944 0 -3.5197777205 0.2649425192 -1.4703491413 0 -5.1824791492 -1.3146342809 -0.6432811513 0 -0.4816298245 -2.7626485744 -1.3450881858 0 -6.8212693981 0.3740956518 0.2108714385 0 -5.8496640547 1.0444513598 -1.1073092843 0 -5.4996704605 1.4914974523 0.5665254265 0 -4.1536254477 -1.9497493566 1.5410514807 0 -5.835488285 -1.4491421486 1.7338308154 0 -4.5483142268 -0.3505293176 2.2025556403 0 -2.9587718172 0.8895964764 1.3528664795 0 -0.9756454989 -0.4489098239 0.2758584377 0 -1.523230134 -3.933513157 0.55078216 0 -0.3615644436 -3.1945063631 1.6826188205 0 0.1991803565 -4.34510288 0.4504065666 0 -1.4663066589 4.3658418176 -0.5524838254 0 5.5113210914 -1.9573229732 -0.744117326 0 2.5788765946 1.7061463425 0.9894552627 0 0.4888277966 2.8343029626 -0.4339499771 0 0.9717497496 4.4801233452 0.0110042762 0 0.7230811628 3.2604575239 1.2778336178 0 -1.0393217801 4.7210391796 2.4661964809 0 -2.4252398962 5.3217400098 1.5359937066 0 -0.808295185 5.9923035981 1.2512094723 0 5.0758779317 1.9880694766 0.8616911142 Gaussian 16 17-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24FN3O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 357.27430319999974 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;6;7;8;3;4;5;1;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:50nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4785,-2.6945,-.7479;6.7176,.2058,-.0021;-2.9845,-2.3915,-1.2009;-1.8884,2.8635,.8061;-2.0669,2.2,-1.3695;-2.8218,.8932,.3541;-1.307,-1.323,-.1083;1.2873,-.5845,.2123;-4.8511,-.5238,.0345;-3.4365,-.1445,-.46;-2.5579,-1.4013,-.6211;-.3294,-2.3753,-.3317;-5.8092,.6662,-.0821;-4.8372,-1.1009,1.4573;1.0487,-1.7674,-.2402;-.5113,-3.5412,.6575;-2.2458,2.0084,-.1852;3.4707,-1.325,-.2937;2.6426,-.2908,.1977;-1.1006,4.0284,.4194;4.8562,-1.1815,-.3713;3.2157,.9138,.6186;.3634,3.6224,.3103;-1.3619,5.0793,1.4848;5.3757,.0265,.0573;4.592,1.0723,.5476;-3.5198,.2649,-1.4703;-5.1825,-1.3146,-.6433;-.4816,-2.7626,-1.3451;-6.8213,.3741,.2109;-5.8497,1.0445,-1.1073;-5.4997,1.4915,.5665;-4.1536,-1.9497,1.5411;-5.8355,-1.4491,1.7338;-4.5483,-.3505,2.2026;-2.9588,.8896,1.3529;-.9756,-.4489,.2759;-1.5232,-3.9335,.5508;-.3616,-3.1945,1.6826;.1992,-4.3451,.4504;-1.4663,4.3658,-.5525;5.5113,-1.9573,-.7441;2.5789,1.7061,.9895;.4888,2.8343,-.434;.9718,4.4801,.011;.7231,3.2605,1.2778;-1.0393,4.721,2.4662;-2.4252,5.3217,1.536;-.8083,5.9923,1.2512;5.0759,1.9881,.8617; oldchk=/home/apulgar/almacen/pesticidas/H/benthiavalicarb_RR/gaussian/gas/CONF4 #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 benthiavalicarb_RR CONF480 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 19 16 16 16 14 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 0 0 0 2 2 2 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 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;6;7;8;3;4;5;1;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:50nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.98,-2.4281,-.3862;6.7327,1.1393,-.0263;-2.4554,-2.9977,-.9087;-2.186,2.586,.3544;-2.2094,1.6123,-1.7088;-2.8115,.4566,.1753;-.9798,-1.5546,.0344;1.4707,-.4053,.2644;-4.6048,-1.2741,.0442;-3.2478,-.7618,-.49;-2.1922,-1.8856,-.4697;.1456,-2.472,-.0348;-5.7221,-.2654,-.2424;-4.5447,-1.6429,1.5334;1.418,-1.6611,-.0206;.1089,-3.5057,1.1059;-2.3895,1.5601,-.5103;3.7509,-.8783,-.1211;2.7689,.08,.2169;-1.5656,3.7902,-.1859;5.1024,-.5443,-.2098;3.1501,1.402,.4696;-.0559,3.5931,-.2289;-2.0043,4.9269,.7215;5.4299,.7742,.0497;4.4902,1.7503,.3853;-3.3631,-.5111,-1.548;-4.8002,-2.1902,-.519;.0777,-3.0124,-.9853;-6.6883,-.6605,.0825;-5.7901,-.041,-1.3104;-5.5526,.6773,.287;-3.7476,-2.3623,1.7384;-5.4888,-2.0932,1.8499;-4.3873,-.7634,2.1688;-2.9727,.5694,1.1641;-.7889,-.597,.2953;-.8323,-4.0536,1.0489;.1799,-3.0039,2.0737;.9336,-4.2169,1.0168;-1.9508,3.9341,-1.1974;5.8727,-1.2588,-.4673;2.3956,2.1351,.7229;.202,2.7379,-.8556;.4293,4.4821,-.6411;.3271,3.4238,.7816;-1.6591,4.7575,1.745;-3.0926,5.0147,.7323;-1.5831,5.8708,.3664;4.8278,2.7615,.5718; 0.2506149 0.1110159 0.0810255 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= 1238 RedAO= T EigKep= 1.08D-06 NBF= 1238 NBsUse= 1235 1.00D-06 EigRej= 8.59D-07 NBFU= 1235 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= 1341 1341 1341 1341 1341 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1588.82622159627 -1588.90646138074 -0.080239784462 -1588.90631099147 0.000150389269 -1588.90693379705 -0.000622805582 -1588.90700821975 -0.000074422705 -1588.90701586373 -0.000007643981 -1588.90701699609 -0.000001132357 -1588.90701705484 -0.000000058746 -1588.90701707249 -0.000000017655 -1588.90701707337 -0.000000000873 -1588.90701707325 0.000000000116 -1588.90701707303 0.000000000225 -1588.90701707 12 1.583035067371e+03 -8.841486937746e+03 3.111960202496e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242800043 LenY= 4240855413 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. PT55582.300S 2023-01-17T06:35:43.000 -88.89822 -24.70212 -19.16484 -19.10047 -19.09133 -14.34807 -14.34269 -14.33724 -10.32218 -10.27698 -10.27316 -10.26463 -10.24112 -10.23794 -10.23483 -10.22849 -10.22334 -10.20618 -10.20260 -10.19891 -10.18540 -10.17651 -10.17108 -10.16850 -10.16821 -10.16284 -7.98316 -5.94593 -5.94266 -5.93929 -1.23804 -1.10986 -1.04400 -1.02012 -0.99200 -0.94814 -0.93107 -0.87936 -0.82419 -0.81900 -0.79629 -0.79436 -0.76706 -0.74639 -0.72077 -0.70466 -0.69561 -0.67661 -0.64176 -0.63490 -0.63106 -0.60108 -0.59008 -0.59005 -0.57472 -0.55595 -0.54727 -0.54183 -0.52272 -0.51084 -0.49233 -0.48701 -0.48404 -0.47527 -0.46823 -0.46615 -0.46307 -0.45828 -0.45146 -0.45107 -0.44560 -0.43422 -0.43011 -0.42600 -0.42328 -0.41807 -0.40889 -0.40670 -0.40185 -0.39863 -0.39540 -0.39030 -0.38548 -0.38255 -0.37421 -0.37009 -0.36189 -0.35358 -0.34892 -0.34644 -0.34324 -0.34102 -0.32693 -0.30750 -0.30443 -0.29545 -0.28969 -0.27246 -0.26073 -0.25417 -0.25044 -0.05577 -0.04215 -0.02536 -0.00854 -0.00188 -0.00098 0.00222 0.00843 0.01277 0.01674 0.02012 0.02466 0.02574 0.02870 0.03038 0.03553 0.03805 0.03964 0.04549 0.04776 0.05023 0.05101 0.05440 0.05523 0.06095 0.06410 0.06618 0.07004 0.07035 0.07430 0.07901 0.07985 0.08108 0.08818 0.09148 0.09205 0.09364 0.09441 0.10092 0.10547 0.10688 0.10879 0.11125 0.11473 0.11849 0.12033 0.12193 0.12399 0.12821 0.13156 0.13563 0.13581 0.13783 0.14164 0.14513 0.14720 0.15113 0.15185 0.15432 0.15846 0.15880 0.15910 0.16372 0.16556 0.16896 0.17255 0.17363 0.17654 0.17876 0.18083 0.18372 0.18513 0.18631 0.18689 0.19063 0.19477 0.19694 0.19846 0.20067 0.20239 0.20451 0.20815 0.20895 0.21403 0.21543 0.21638 0.21794 0.22120 0.22238 0.22528 0.22579 0.23103 0.23440 0.23552 0.23767 0.23958 0.24279 0.24524 0.24821 0.24970 0.25264 0.25401 0.25472 0.25990 0.26169 0.26564 0.26877 0.27072 0.27129 0.27416 0.27602 0.27866 0.27986 0.28337 0.28343 0.28814 0.28916 0.29377 0.29897 0.30215 0.30628 0.30816 0.30904 0.31188 0.31344 0.31556 0.32018 0.32368 0.32755 0.33040 0.33407 0.33485 0.33786 0.33970 0.34316 0.34463 0.34606 0.34974 0.35117 0.35433 0.35547 0.35652 0.36304 0.36368 0.36440 0.36705 0.37165 0.37452 0.37728 0.38220 0.38418 0.38781 0.38974 0.39272 0.39324 0.39706 0.40131 0.40415 0.40984 0.41116 0.41502 0.41798 0.42177 0.42661 0.42901 0.43409 0.43563 0.43936 0.44176 0.44411 0.44752 0.44883 0.45278 0.45715 0.46283 0.46587 0.46904 0.47298 0.47648 0.47854 0.47993 0.48283 0.48762 0.49104 0.49805 0.50121 0.50710 0.51051 0.51466 0.51797 0.51808 0.52159 0.52711 0.52871 0.53113 0.53458 0.54076 0.54535 0.54646 0.54840 0.55184 0.55366 0.55786 0.56099 0.56397 0.56594 0.57018 0.57411 0.57874 0.58161 0.58611 0.59300 0.59496 0.59662 0.60143 0.60417 0.60798 0.60888 0.61156 0.61237 0.61690 0.62395 0.62745 0.63135 0.63374 0.63797 0.63845 0.63965 0.64274 0.64718 0.64786 0.64949 0.65622 0.65804 0.66212 0.66529 0.66560 0.66891 0.67345 0.68026 0.68057 0.68342 0.68952 0.69158 0.69348 0.69694 0.69763 0.70127 0.70842 0.70940 0.71372 0.71604 0.71736 0.72132 0.72790 0.72980 0.73194 0.73291 0.74154 0.74210 0.74662 0.74942 0.75095 0.75245 0.75441 0.76431 0.76748 0.76947 0.77270 0.77737 0.78486 0.78584 0.78944 0.79601 0.80035 0.80599 0.80981 0.81428 0.81675 0.82125 0.82351 0.82707 0.83024 0.83414 0.83782 0.85024 0.85249 0.85679 0.86307 0.86910 0.87002 0.87180 0.88192 0.88857 0.89185 0.89668 0.90330 0.90432 0.90736 0.91181 0.91765 0.92183 0.92912 0.93691 0.93982 0.94466 0.94817 0.95444 0.96047 0.96356 0.97406 0.97740 0.98079 0.98680 0.99206 0.99746 0.99827 1.00141 1.00221 1.01303 1.01593 1.02082 1.02346 1.03303 1.03648 1.04132 1.04336 1.05306 1.05728 1.05839 1.06261 1.06862 1.07095 1.07470 1.07857 1.08505 1.08879 1.09066 1.09241 1.10069 1.10237 1.10932 1.11080 1.11851 1.12203 1.12516 1.12982 1.13579 1.13921 1.14519 1.14771 1.15076 1.15152 1.15859 1.16301 1.16678 1.17439 1.17870 1.18167 1.18544 1.19143 1.19238 1.20210 1.20246 1.20488 1.20635 1.20963 1.21139 1.21665 1.21845 1.22343 1.22617 1.22991 1.23150 1.23757 1.24066 1.24356 1.24881 1.25228 1.25670 1.25768 1.26120 1.26231 1.27095 1.27384 1.27925 1.28498 1.28874 1.29085 1.29798 1.30304 1.30428 1.31243 1.31389 1.32282 1.32521 1.32702 1.32998 1.33826 1.34146 1.34351 1.34733 1.34792 1.35083 1.35640 1.35945 1.36140 1.36403 1.36695 1.37150 1.38044 1.38568 1.39235 1.39319 1.39464 1.39671 1.40460 1.40706 1.41465 1.41623 1.42370 1.42616 1.43126 1.43495 1.44165 1.44403 1.44734 1.45095 1.45450 1.45750 1.46476 1.46918 1.47557 1.47769 1.48052 1.48290 1.49334 1.49442 1.50247 1.50364 1.50814 1.50994 1.51449 1.51644 1.52403 1.52790 1.52932 1.53389 1.54156 1.54218 1.54671 1.55006 1.55677 1.56474 1.57034 1.57195 1.57536 1.58406 1.58554 1.59475 1.59559 1.60184 1.60707 1.61189 1.61547 1.62108 1.62684 1.62968 1.63982 1.64982 1.65398 1.65494 1.65837 1.66321 1.66523 1.68025 1.69208 1.69677 1.70020 1.70786 1.71753 1.72611 1.72941 1.73908 1.74304 1.74575 1.74832 1.75992 1.76207 1.77190 1.78072 1.79143 1.79309 1.80068 1.80298 1.81524 1.82289 1.83004 1.83865 1.84137 1.85356 1.85792 1.87063 1.88790 1.88959 1.89910 1.90056 1.90697 1.91355 1.92120 1.93150 1.93616 1.93949 1.94436 1.95242 1.95934 1.96287 1.97005 1.97898 1.98447 1.98947 2.00145 2.00860 2.01633 2.02252 2.03259 2.03926 2.04494 2.05423 2.05671 2.06442 2.06755 2.07388 2.08232 2.08867 2.08994 2.09790 2.10057 2.10829 2.11626 2.11834 2.11953 2.12165 2.12984 2.13890 2.14987 2.15401 2.16055 2.16229 2.17708 2.18136 2.19607 2.20183 2.21498 2.21809 2.22800 2.22998 2.24128 2.25028 2.26288 2.26586 2.28900 2.29044 2.30304 2.30846 2.31763 2.32721 2.33950 2.35034 2.36581 2.36686 2.37135 2.38895 2.39436 2.40885 2.42652 2.43566 2.44543 2.45042 2.46406 2.48679 2.48863 2.49956 2.51365 2.52044 2.52989 2.54654 2.54953 2.55381 2.56255 2.57719 2.58333 2.59253 2.60482 2.62831 2.64292 2.66927 2.68943 2.70565 2.71509 2.72898 2.73759 2.74375 2.75232 2.75834 2.76761 2.77710 2.78413 2.78839 2.80229 2.80575 2.81065 2.81824 2.82333 2.82754 2.83155 2.83613 2.84245 2.84806 2.85525 2.86389 2.86950 2.87285 2.87921 2.88602 2.89165 2.89575 2.90145 2.90357 2.90976 2.91879 2.92071 2.92649 2.93522 2.93878 2.94249 2.94712 2.95805 2.96230 2.96700 2.97640 2.98281 2.99346 2.99739 3.00150 3.01167 3.01396 3.02279 3.03277 3.04181 3.04677 3.04949 3.05366 3.06638 3.07083 3.07883 3.08012 3.08693 3.09223 3.10081 3.10960 3.11900 3.13358 3.13946 3.14331 3.15081 3.15685 3.15859 3.16033 3.17117 3.17604 3.18380 3.19389 3.19597 3.21278 3.21631 3.22505 3.23039 3.23763 3.24176 3.24833 3.25067 3.25498 3.26791 3.27050 3.27917 3.28279 3.28522 3.28862 3.29425 3.30396 3.30902 3.31496 3.32126 3.32658 3.33169 3.33638 3.34292 3.35568 3.36170 3.36371 3.37026 3.38020 3.38326 3.38891 3.39124 3.39723 3.40534 3.41098 3.41689 3.42591 3.42880 3.43419 3.44066 3.44937 3.46002 3.46825 3.47839 3.49670 3.51001 3.51857 3.52531 3.53967 3.54742 3.56304 3.57065 3.57235 3.57715 3.59546 3.60148 3.60758 3.61322 3.63227 3.63697 3.64403 3.65754 3.66098 3.66309 3.67135 3.67698 3.68323 3.69120 3.69853 3.71424 3.71755 3.73057 3.74655 3.75377 3.76034 3.76848 3.76987 3.77960 3.78701 3.79772 3.80486 3.81572 3.81793 3.82091 3.83334 3.83589 3.84022 3.85378 3.85816 3.86408 3.87372 3.88141 3.89770 3.90133 3.91742 3.91946 3.92194 3.93175 3.95170 3.96152 3.96866 3.98086 4.00183 4.00410 4.01460 4.03123 4.04861 4.06147 4.07378 4.07889 4.08807 4.09142 4.09359 4.12056 4.13625 4.13943 4.15321 4.17632 4.18405 4.18559 4.19675 4.20490 4.21846 4.22964 4.24277 4.24473 4.25548 4.27270 4.27338 4.27863 4.28667 4.28822 4.29306 4.29594 4.30363 4.31240 4.31630 4.31946 4.32399 4.32917 4.33577 4.33877 4.34622 4.34903 4.35101 4.35189 4.35983 4.36551 4.37079 4.38545 4.39797 4.39915 4.40326 4.41218 4.41630 4.42201 4.42613 4.43410 4.44745 4.45424 4.46424 4.47532 4.48935 4.49912 4.50472 4.51486 4.51994 4.52545 4.54541 4.54960 4.55396 4.55671 4.56962 4.57946 4.58234 4.58527 4.59116 4.59993 4.61112 4.62043 4.62958 4.64297 4.64929 4.65933 4.66083 4.67098 4.68635 4.69468 4.69769 4.69965 4.70825 4.71323 4.72190 4.73451 4.73958 4.74430 4.74537 4.74970 4.76319 4.77458 4.78870 4.79458 4.79976 4.80386 4.82351 4.83502 4.84829 4.87219 4.88664 4.89979 4.90623 4.91130 4.93710 4.94951 4.96082 4.97097 4.97497 4.98995 5.02607 5.04817 5.06580 5.08930 5.11305 5.11948 5.13261 5.14600 5.17106 5.17539 5.19679 5.21803 5.22084 5.24755 5.26393 5.29275 5.31886 5.34872 5.36000 5.38288 5.42578 5.45545 5.45936 5.47138 5.47696 5.49453 5.50642 5.51535 5.53414 5.55785 5.58741 5.60066 5.60650 5.63262 5.63811 5.64946 5.66233 5.68981 5.71630 5.73110 5.74119 5.77191 5.77520 5.77865 5.78312 5.78930 5.79648 5.80681 5.81045 5.81177 5.83920 5.84541 5.84860 5.86519 5.87123 5.88867 5.93566 5.93811 5.99515 6.03912 6.04372 6.07650 6.11959 6.14496 6.17557 6.33504 6.36025 6.37246 6.38820 6.41034 6.42922 6.43508 6.48455 6.62285 6.65000 6.74487 6.74716 6.77022 6.78677 6.83388 6.85778 6.91407 6.94905 7.04683 7.08450 7.11007 7.14214 7.14369 7.15968 7.17289 7.17480 7.18223 7.22578 7.23070 7.23892 7.24441 7.24554 7.26643 7.27168 7.27779 7.29228 7.29387 7.30365 7.31335 7.32290 7.32477 7.35207 7.37526 7.39854 7.40669 7.41586 7.43711 7.44692 7.44733 7.45747 7.47164 7.48302 7.48994 7.49474 7.51483 7.52413 7.56040 7.58915 7.59223 7.59801 7.61904 7.64366 7.66529 7.67352 7.69511 7.70766 7.71691 7.72108 7.73425 7.78151 7.80164 7.81336 7.82846 7.83310 7.85667 7.87961 7.89801 7.90479 7.92737 7.96484 7.99047 8.00034 8.01446 8.03971 8.08437 8.08991 8.10031 8.11340 8.12931 8.16179 8.16962 8.17928 8.21711 8.22479 8.24116 8.27764 8.32422 8.33264 8.35950 8.38642 8.41187 8.41898 8.46395 8.47263 8.52917 8.53789 8.58894 8.61157 8.68628 8.71152 8.85341 8.88953 9.33887 10.39544 10.41425 10.43309 10.58902 10.65933 10.67054 10.70893 10.88756 10.89328 11.12287 11.22734 11.26258 11.36216 11.40966 11.45693 14.43496 14.44073 14.46586 14.47482 14.49364 14.51191 14.59929 14.70285 14.70810 14.83735 14.87734 15.03612 15.11486 15.12686 15.20476 17.50704 17.95299 18.04684 19.32225 19.34168 19.37606 19.47533 19.73940 24.06952 24.23025 24.30440 24.32813 24.39554 24.41096 24.49275 24.49814 24.53044 24.53710 24.89168 24.89936 25.02984 25.18915 25.21443 25.33579 25.40354 25.76764 36.17261 36.18779 36.33990 50.24806 50.48761 50.51798 67.01671 189.71023 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 F O O O N N N 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 -0.432476 -0.530459 -0.796818 -0.523231 -0.696560 -0.920717 -0.686774 -0.884166 -0.003721 0.446124 0.323652 0.323093 -0.412008 -0.462766 0.652284 -0.356947 1.033948 0.944626 -0.189828 0.253902 -0.677234 0.310002 -0.528440 -0.366287 0.175090 -0.051861 0.175151 0.137697 0.153764 0.140198 0.152589 0.162388 0.179421 0.147558 0.145836 0.245671 0.316209 0.167489 0.160341 0.164353 0.165404 0.153926 0.187308 0.196508 0.156180 0.164725 0.149635 0.134814 0.151831 0.148575 -0.00000 0.3563 1.6363 3.1347 3.5540 -165.2119 -156.3417 -169.0200 -9.0858 -8.3758 -0.8636 -1.6874 7.1828 -5.4955 -9.0858 -8.3758 -0.8636 -104.4166 92.3268 3.9675 44.1740 -23.1343 10.3010 6.5771 -0.7617 15.7458 14.4869 -11560.1632 -4967.3312 -667.1622 -190.0171 -62.7033 -112.8879 -70.0678 -11.7074 20.3536 -2708.3028 -1998.6729 -999.0553 15.3029 -37.0410 17.8812 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2023-01-17T00:00:00.000 0 Single Point benthiavalicarb_RR CONF480 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1588.9070171 RMSD=3.754e-09 Dipole=0.2406481,0.4388234,1.3056099 Quadrupole=-3.1522304,6.8625291,-3.7102987,-4.5758602,-6.9632507,1.8411535 PG=C01 [X(C18H24F1N3O3S1)] 0 2.4785159671 -2.6945189513 -0.7479115189 0 6.7175989032 0.205827591 -0.0021146415 0 -2.9845139726 -2.3915465202 -1.2009003404 0 -1.8884074128 2.8635482679 0.8060744151 0 -2.0669342885 2.2000241678 -1.3694978564 0 -2.8217528246 0.8932062573 0.3540566896 0 -1.3069815535 -1.3230184796 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