Gaussian 16 GINC-GANDULLAS APULGAR Optimization pyridate CONF69 gas EM64L-G16RevC.01 27-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 100 100 704 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H23ClN2O2S)] C1[X(C19H23ClN2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 355.7334999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0892,-.863,.4839;.9433,-3.1732,-.0417;-1.2963,-2.1337,-.4521;-.3869,-1.4473,1.4928;-2.9924,1.0548,-.6591;-4.2015,.735,-.2782;3.9404,.415,.882;3.5654,1.8524,1.216;2.8035,-.5631,1.1501;4.601,2.8702,.7604;3.249,-2.0142,1.0492;4.2255,4.3069,1.0987;2.1518,-3.0359,1.3084;5.2693,5.317,.6454;-.3226,-2.0961,.4989;-2.2704,-1.1783,-.3866;-2.0219,.156,-.7444;-.7125,.6583,-1.2048;.116,-.0873,-2.0427;-.3152,1.9419,-.8307;-3.5318,-1.5333,.0035;1.3251,.4338,-2.4775;.8906,2.4588,-1.2705;1.7191,1.7037,-2.089;-4.4732,-.5106,.023;4.8276,.1288,1.4578;4.2302,.3464,-.1723;3.4124,1.9429,2.2965;2.6007,2.0863,.7572;1.9964,-.3616,.4407;2.3857,-.3837,2.1453;4.7431,2.7801,-.3228;5.5724,2.6339,1.209;3.6977,-2.204,.0698;4.0403,-2.1973,1.7839;3.2602,4.5454,.6403;4.0725,4.3973,2.1783;2.5728,-4.0382,1.3962;1.6131,-2.8287,2.2337;4.9758,6.3376,.8914;5.424,5.2701,-.4339;6.233,5.1285,1.1215;-.1829,-1.0655,-2.3919;-.9607,2.5326,-.1956;-3.7771,-2.5467,.2885;1.9546,-.1567,-3.1295;1.1876,3.4552,-.9701;2.6653,2.1079,-2.4246; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5075266/Gau-1901.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5075266/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/gas/CONF69/ #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 pyridate CONF69 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.717 1.8172 1.7479 1.3616 1.366 1.1886 1.3074 1.3255 1.3099 1.5225 1.5235 1.0958 1.0956 1.5218 1.0951 1.0936 1.5212 1.0933 1.0942 1.5231 1.0962 1.0957 1.5215 1.0939 1.0952 1.5216 1.0949 1.0941 1.0907 1.0905 1.0901 1.0914 1.0912 1.4036 1.3672 1.476 1.3944 1.3948 1.3865 1.0808 1.3836 1.0812 1.3901 1.0809 1.3853 1.0817 1.388 1.0823 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 101.8447 117.2032 122.009 119.4306 112.5701 109.3136 109.5929 110.1244 109.0571 105.9673 113.4648 109.2014 109.0949 109.5833 109.3714 105.8421 112.474 108.5634 109.8554 110.4282 109.1804 106.1428 113.3681 109.2132 109.6647 109.2034 109.3309 105.7798 114.7134 110.1834 109.0644 109.3759 107.1259 105.9736 113.0101 109.2602 109.3654 109.6014 109.5713 105.7763 113.8138 104.3038 108.4347 110.638 111.9148 107.2734 111.6935 111.3065 111.1749 107.5451 107.5175 107.3895 106.5531 129.356 124.0852 121.7615 119.3352 118.8804 119.8984 116.0338 124.0606 122.1782 118.8304 118.9438 120.3729 120.9176 118.6797 120.4514 119.3587 120.1895 115.9563 121.8764 122.1645 120.3067 119.4322 120.2592 120.2937 119.6625 120.0434 119.6207 120.2705 120.1082 116.8742 119.3489 123.7717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 48 -95.0165 144.3119 30.233 -179.5881 -0.4495 -167.4261 13.3781 73.4475 -108.315 -0.394 -1.683 179.2536 -178.7786 2.052 -171.1829 66.2631 -48.9801 66.1005 -56.4535 -171.6967 -49.6309 -172.1849 72.5719 -170.0456 67.4492 -48.2153 -47.7853 -170.2905 74.045 68.0983 -54.4069 -170.0714 -179.8531 58.1397 -57.3503 -57.5105 -179.5177 64.9923 58.0978 -63.9094 -179.3994 179.9878 -56.0747 59.8539 -58.5646 65.3729 -178.6985 57.7749 -178.2876 -62.359 179.7327 -57.959 57.387 -58.2547 64.0535 179.3995 57.0451 179.3533 -65.3007 73.057 -169.891 -50.3185 -51.3086 65.7434 -174.6841 -165.7409 -48.6889 70.8836 179.5758 59.3512 -60.325 57.4587 -62.7659 177.5578 -58.1936 -178.4182 61.9056 -179.5966 -0.6124 2.158 -178.8577 -178.9164 1.6717 -0.6277 179.9604 -142.3989 35.065 38.5811 -143.9549 178.4989 0.5111 1.0377 -176.9501 -178.3968 1.3613 -0.8496 178.9085 -0.3211 -179.8287 177.7112 -1.7964 -0.0572 -179.8262 -179.8133 0.4177 179.3727 -1.4772 -1.2172 177.9328 -0.5963 179.6823 178.9073 -0.8142 0.7853 -179.4928 -179.4467 0.2753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 729 A 704 A 1115 729 2498.6691816250 48 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= 704 RedAO= T EigKep= 1.74D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 8.94D-07 NBFU= 701 Berny optimization. local minimum Step number 19 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00332 0.00435 0.00463 0.00475 0.00488 0.00502 0.00870 0.01288 0.01334 0.01873 0.02129 0.02171 0.02210 0.02227 0.02256 0.02262 0.02277 0.02301 0.02308 0.02345 0.02368 0.02418 0.02475 0.02591 0.02725 0.03162 0.03519 0.03537 0.03550 0.03560 0.03613 0.03844 0.04833 0.04870 0.04880 0.04883 0.04894 0.04915 0.05344 0.05520 0.05598 0.05976 0.08361 0.08491 0.08517 0.08533 0.08574 0.08757 0.08985 0.11759 0.12225 0.12307 0.12337 0.12355 0.12408 0.12642 0.13648 0.15884 0.15958 0.15998 0.16000 0.16002 0.16008 0.16015 0.16037 0.16082 0.17489 0.21193 0.21679 0.21908 0.21933 0.21967 0.22014 0.22090 0.22550 0.23365 0.23859 0.23989 0.24642 0.24918 0.25027 0.25095 0.25455 0.26167 0.26985 0.27713 0.29606 0.29960 0.29987 0.30128 0.30211 0.30249 0.30873 0.31203 0.32239 0.33346 0.34118 0.34159 0.34173 0.34225 0.34238 0.34265 0.34292 0.34344 0.34388 0.34423 0.34543 0.34609 0.34663 0.34713 0.34776 0.34900 0.35097 0.35718 0.35744 0.35775 0.35811 0.35871 0.35947 0.36714 0.39772 0.42983 0.43282 0.45096 0.46864 0.47297 0.47963 0.48281 0.48979 0.51340 0.52586 0.57571 0.57749 0.61317 0.63285 1.11778 1.70749 -2.02477408e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 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3.48375 3.34369 2.60876 2.61949 2.25964 2.50831 2.53314 2.49346 2.89513 2.89302 2.07460 2.07411 2.89131 2.07380 2.06876 2.89151 2.06651 2.07129 2.89489 2.07553 2.07498 2.89283 2.07130 2.07439 2.89327 2.07316 2.07238 2.06318 2.06237 2.06652 2.06912 2.06869 2.66875 2.59344 2.80306 2.65006 2.65218 2.63219 2.04277 2.62614 2.04498 2.63870 2.04288 2.63121 2.04827 2.63599 2.04819 2.04833 1.75064 2.04654 2.12751 2.07953 1.96211 1.90929 1.91110 1.92330 1.90087 1.85399 1.98416 1.90482 1.90207 1.91234 1.90395 1.85182 1.97531 1.89296 1.91851 1.92118 1.90197 1.84975 1.97957 1.90275 1.91492 1.90463 1.90793 1.84948 1.99818 1.92194 1.90388 1.91000 1.86897 1.85476 1.97464 1.90381 1.90566 1.91271 1.91348 1.84931 1.99202 1.81177 1.86753 1.94116 1.95216 1.89115 1.94797 1.93827 1.93790 1.88018 1.88037 1.87614 1.87113 2.24412 2.16793 2.12928 2.06879 2.08443 2.08577 2.02312 2.17421 2.13364 2.07478 2.07413 2.10165 2.10080 2.08064 2.10274 2.07737 2.10307 2.02444 2.11967 2.13895 2.10005 2.08461 2.09852 2.10009 2.08844 2.09462 2.08766 2.09870 2.09682 2.03510 2.08374 2.16431 -1.58956 2.57770 0.57981 3.07734 -0.06817 -2.95946 0.18582 1.33894 -1.84242 -0.00999 -0.01392 3.14145 -3.12769 0.02365 -2.94192 1.20078 -0.81429 1.19861 -0.94187 -2.95694 -0.82657 -2.96705 1.30107 -2.96692 1.17912 -0.83588 -0.83217 -2.96931 1.29887 1.19507 -0.94207 -2.95708 -3.13267 1.02461 -0.99360 -0.99634 -3.12224 1.14273 1.02392 -1.10198 -3.12020 -3.11223 -0.95159 1.07754 -0.99087 1.16976 -3.08429 1.03071 -3.09184 -1.06271 -3.11498 -0.98129 1.03220 -0.99013 1.14356 -3.12613 1.02527 -3.12423 -1.11074 1.28110 -2.95949 -0.84225 -0.88591 1.15669 -3.00925 -2.88932 -0.84672 1.27052 -3.14003 1.04481 -1.04170 1.01445 -1.08390 3.11278 -1.00839 -3.10674 1.08994 3.12664 -0.03000 0.02517 -3.13148 -3.11541 0.04214 -0.01253 -3.13818 -2.56704 0.53595 0.58911 -2.59108 3.11353 -0.01292 0.01053 -3.11593 -3.11222 0.02549 -0.00789 3.12981 -0.00458 3.14135 3.12205 -0.01521 -0.00073 -3.13263 -3.13837 0.01291 3.13976 -0.01183 -0.01797 3.11362 -0.00416 3.13418 3.13306 -0.01178 0.00681 -3.13154 3.13868 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001106 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.910083e-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 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7477 1.8435 1.7694 1.3805 1.3862 1.1957 1.3273 1.3405 1.3195 1.532 1.5309 1.0978 1.0976 1.53 1.0974 1.0947 1.5301 1.0935 1.0961 1.5319 1.0983 1.098 1.5308 1.0961 1.0977 1.5311 1.0971 1.0967 1.0918 1.0914 1.0936 1.0949 1.0947 1.4122 1.3724 1.4833 1.4024 1.4035 1.3929 1.081 1.3897 1.0822 1.3963 1.081 1.3924 1.0839 1.3949 1.0839 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 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124.5728 122.2489 118.8757 118.8394 120.4154 120.3669 119.2121 120.4781 119.0245 120.497 115.9917 121.4485 122.5531 120.3239 119.4396 120.236 120.326 119.6591 120.0125 119.6141 120.2468 120.1388 116.6024 119.3895 124.0057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 -91.0804 147.6845 33.2134 176.3217 -3.9029 -169.5709 10.6414 76.7169 -105.5611 -0.5716 -0.7985 179.9966 -179.2036 1.354 -168.565 68.7954 -46.6598 68.6705 -53.9691 -169.4243 -47.364 -170.0035 74.5412 -169.9899 67.5595 -47.8916 -47.6779 -170.1285 74.4204 68.474 -53.9765 -169.4277 -179.4908 58.7035 -56.9316 -57.0884 -178.8942 65.4708 58.664 -63.1418 -178.7769 -178.3155 -54.5196 61.7408 -56.7697 67.0262 -176.7134 59.0587 -177.1454 -60.885 -178.4762 -56.2251 59.1399 -56.7303 65.5208 -179.1142 58.7432 -179.0057 -63.6407 73.4011 -169.5655 -48.2556 -50.7592 66.2741 -172.416 -165.5464 -48.513 72.7969 -179.9098 59.8639 -59.6845 58.1243 -62.102 178.3496 -57.776 -178.0023 62.4494 179.1444 -1.7241 1.4421 -179.4264 -178.5001 2.4127 -0.7181 -179.8053 -147.0832 30.7052 33.7571 -148.4545 178.3917 -0.7404 0.6025 -178.5296 -178.3163 1.46 -0.4515 179.3248 -0.2618 179.9866 178.8802 -0.8714 -0.0417 -179.4868 -179.8147 0.7402 179.8946 -0.6777 -1.0293 178.3984 -0.2385 179.5761 179.5112 -0.6743 0.39 -179.4248 179.833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0563808697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 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1.083857 2.152431 7.017848 5.496555 4.372132 4.329032 2.740001 4.373728 5.315426 3.304512 4.718259 6.395679 7.055046 2.620098 4.273645 8.195357 7.298785 4.720740 4.069492 5.296466 4.949567 2.475261 7.945141 4.292444 0.000000 9.771071 6.233211 6.185384 6.220223 6.049558 7.374110 3.905324 3.757625 4.570759 3.605034 5.508272 4.304378 6.512991 4.864194 6.047220 6.309129 5.372309 3.889768 3.398851 3.397104 7.631321 2.152698 2.153831 1.083931 8.036382 4.785173 3.169221 4.819597 3.325942 4.029034 5.345158 2.709993 4.409395 5.139580 6.233777 3.955371 5.266844 7.362891 7.001269 5.632821 4.267598 5.511903 4.282629 4.294273 8.436956 2.484217 2.481278 0.000000 C19H23ClN2O2S 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0071,-1.5338,-1.0992;-.6326,3.3651,.6133;-2.2003,1.3594,.6492;-1.0191,1.5168,-1.293;-2.4266,-2.2582,.1732;-3.655,-2.3786,-.315;3.5363,1.2629,-.4956;3.7194,-.1366,-1.0913;2.143,1.8358,-.7679;4.9846,-.8491,-.6093;2.0175,3.3154,-.3987;5.1681,-2.2428,-1.2181;.6241,3.9089,-.6211;6.4163,-2.9647,-.7033;-1.2844,1.9387,-.206;-2.6779,.1027,.3113;-1.9087,-1.0662,.5017;-.5247,-1.0856,1.0352;-.0817,-.169,1.9997;.3581,-2.0831,.5933;-3.9551,-.003,-.1795;1.2167,-.2428,2.4987;1.6513,-2.1536,1.0973;2.0876,-1.2316,2.0488;-4.3932,-1.2962,-.4719;4.3071,1.9337,-.8971;3.699,1.2234,.5892;3.7337,-.0626,-2.1861;2.8465,-.7476,-.8398;1.4109,1.2461,-.2092;1.8877,1.7097,-1.8263;4.9516,-.936,.4851;5.8655,-.2345,-.8371;2.3179,3.4706,.6439;2.7179,3.8986,-1.0106;4.2784,-2.8479,-1.0035;5.2171,-2.1555,-2.3102;.6365,4.9958,-.5188;.2298,3.6611,-1.6081;6.5237,-3.955,-1.1546;6.3748,-3.0961,.3829;7.3223,-2.3942,-.9314;-.7485,.5946,2.3749;.0158,-2.7987,-.1427;-4.5715,.8703,-.3408;1.5426,.4739,3.2436;2.3247,-2.9243,.7405;3.0998,-1.2837,2.4329; 0.2555687 0.1097431 0.0876312 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= 709 707 707 708 709 MxSgAt= 48 MxSgA2= 48. 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= 704 RedAO= T EigKep= 1.69D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 8.74D-07 NBFU= 701 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 1.15018136e+00 1.69799611e+00 3.66533353e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014346758 -0.002814148 0.004091095 0.002152998 -0.008398710 -0.007779439 -0.001966912 -0.008147293 -0.010334621 0.001440102 0.008724740 0.013809257 0.006081147 0.014282112 -0.004683030 -0.014121048 0.008111528 0.002254697 0.001442330 -0.000357758 -0.000600734 -0.002047611 0.000719179 0.000435343 -0.001587441 0.000956128 -0.000126064 0.001397411 -0.000406693 -0.000792378 0.002563613 -0.000727966 0.000369968 -0.001943294 0.001171669 0.000850415 0.002896384 -0.002490622 0.005667265 0.001692624 0.002759775 -0.000574143 0.004383922 -0.004611703 -0.000933455 -0.006067651 0.004343162 -0.000180639 0.007782719 -0.003216140 -0.001859330 -0.001870423 -0.001193064 0.000694397 -0.000518512 -0.004858929 -0.003062862 -0.001713642 0.004316004 0.003480322 -0.001073103 -0.006357393 0.000769325 0.002845948 -0.002942697 -0.002943180 0.001252460 0.004825563 0.001542489 0.004837303 0.002472403 -0.001688199 0.004567901 -0.005286265 0.000223385 0.001152163 -0.000432532 0.000940355 0.000274247 -0.000047322 -0.001553074 -0.000070857 0.000101954 0.001689501 -0.000754315 0.000251018 -0.000602394 -0.001226985 -0.000482601 -0.000277198 -0.000682978 0.000027369 0.001197614 0.000120977 -0.000049374 -0.001612624 0.001456271 -0.000387075 0.000817424 0.000615151 -0.000004751 -0.001568511 0.001245811 -0.000075103 0.001310144 -0.001473869 0.000122401 -0.000828348 -0.000154244 -0.000112853 0.001883811 0.000199668 -0.001342249 -0.000507782 -0.001813125 0.001317491 -0.000090707 -0.000673435 0.002281228 0.000543048 0.000193086 -0.000311645 -0.002402072 0.002070039 -0.000630335 0.001038455 -0.001077162 -0.001263018 0.001596532 -0.000925023 -0.000068379 0.000517457 0.000721041 -0.000436241 0.000128114 0.001025430 -0.000848431 -0.000925923 0.000393866 0.001078427 0.000469028 0.001303772 0.000439140 -0.000392735 0.014346758 0.003649706 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1856.57165755029 -1856.57165869903 -0.000001148740 -1856.57165867561 0.000000023412 -1856.57165871615 -0.000000040538 -1856.57165871737 -0.000000001212 -1856.57165871758 -0.000000000217 -1856.57165871759 -0.000000000003 -1856.57165871747 0.000000000111 -1856.57165871751 -0.000000000039 -1856.57165872 9 1.850642517167e+03 -9.355218416546e+03 3.151380192768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 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) PT102543.600S 2023-04-27T11:56:16.000 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.555019 0.321189 0.014639 -0.096111 -0.031316 0.179111 -0.382711 0.062536 0.315362 -0.617101 -0.592771 -0.140701 -0.576133 -0.644064 -0.426537 0.055288 -0.671586 0.968147 -0.579837 -0.173763 0.365022 -0.475995 -0.291479 -0.072242 -0.438513 0.137141 0.143218 0.133014 0.165031 0.179768 0.150509 0.132867 0.135672 0.160012 0.149229 0.124182 0.134254 0.198662 0.205770 0.137693 0.129687 0.133457 0.139242 0.140672 0.157602 0.125221 0.136220 0.125426 -0.00000 -101.57099 -88.88498 -19.21294 -19.15049 -14.37001 -14.36934 -10.35325 -10.29148 -10.28982 -10.25214 -10.23076 -10.22270 -10.20735 -10.19354 -10.19191 -10.19070 -10.18982 -10.18909 -10.18545 -10.16672 -10.16668 -10.16580 -10.16436 -10.16110 -10.15977 -9.48560 -7.97151 -7.25035 -7.24049 -7.23982 -5.93525 -5.93104 -5.92596 -1.15488 -1.07365 -1.05090 -0.91015 -0.88208 -0.85987 -0.83909 -0.82478 -0.81112 -0.78673 -0.76904 -0.76412 -0.75488 -0.72002 -0.69677 -0.68638 -0.65239 -0.63141 -0.62126 -0.60968 -0.59800 -0.58358 -0.57918 -0.56956 -0.54861 -0.52919 -0.52196 -0.50716 -0.49075 -0.48687 -0.48007 -0.47769 -0.46776 -0.46496 -0.46101 -0.45512 -0.44434 -0.44046 -0.43821 -0.43302 -0.43160 -0.41933 -0.40177 -0.39666 -0.39287 -0.37818 -0.37447 -0.37347 -0.37001 -0.36830 -0.36360 -0.36137 -0.34675 -0.34215 -0.33938 -0.33312 -0.33081 -0.32995 -0.32672 -0.32366 -0.31507 -0.31218 -0.30567 -0.27963 -0.27105 -0.26102 -0.25931 -0.08049 -0.07145 -0.03412 -0.02403 -0.01422 -0.01295 -0.00481 0.00083 0.00195 0.00586 0.00851 0.01462 0.01840 0.02100 0.02521 0.03128 0.03311 0.03907 0.04154 0.04635 0.05026 0.05250 0.05533 0.05739 0.06142 0.06621 0.06918 0.07254 0.07610 0.07676 0.08204 0.08295 0.08504 0.08845 0.09079 0.09243 0.09643 0.09944 0.10052 0.10403 0.10819 0.11011 0.11533 0.11968 0.12135 0.12263 0.12403 0.12665 0.12965 0.13083 0.13298 0.13720 0.14172 0.14301 0.14418 0.14671 0.15030 0.15474 0.15655 0.15994 0.16069 0.16282 0.16661 0.17084 0.17107 0.17368 0.17519 0.17714 0.18045 0.18361 0.18844 0.18987 0.19167 0.19252 0.19735 0.20049 0.20146 0.20495 0.20572 0.20814 0.21057 0.21254 0.21479 0.21549 0.21875 0.22044 0.22305 0.22597 0.22889 0.23148 0.23387 0.23576 0.23718 0.23758 0.23996 0.24229 0.24302 0.24795 0.25116 0.25326 0.25421 0.25838 0.26271 0.26466 0.26773 0.26897 0.27396 0.27635 0.27746 0.27872 0.28372 0.28759 0.29031 0.29169 0.29757 0.29935 0.30189 0.30354 0.30452 0.30686 0.31160 0.31230 0.31743 0.31935 0.32340 0.32566 0.32886 0.33429 0.33731 0.33982 0.34175 0.34462 0.35050 0.35544 0.36014 0.36693 0.36823 0.37162 0.37256 0.37756 0.38610 0.39104 0.39248 0.39669 0.39877 0.40958 0.41531 0.42247 0.42624 0.43383 0.44134 0.44354 0.45302 0.45470 0.45998 0.46656 0.46891 0.47570 0.47846 0.48912 0.49295 0.50148 0.50403 0.50667 0.51810 0.52433 0.53084 0.54164 0.54472 0.55162 0.55393 0.56359 0.56409 0.57299 0.57680 0.57721 0.58056 0.58564 0.59260 0.59862 0.60446 0.60870 0.61889 0.62219 0.62402 0.63199 0.63570 0.64480 0.65031 0.65243 0.65341 0.65881 0.66251 0.66643 0.66880 0.67497 0.68000 0.68240 0.68917 0.69029 0.69854 0.70182 0.70345 0.70803 0.71026 0.71257 0.71715 0.72201 0.72625 0.72983 0.73468 0.74073 0.74376 0.74787 0.74883 0.75505 0.75805 0.76064 0.76742 0.77167 0.77212 0.78515 0.78824 0.79367 0.80094 0.80392 0.80747 0.80914 0.82305 0.82574 0.83360 0.83614 0.83772 0.84395 0.85070 0.85348 0.86204 0.86751 0.87234 0.87840 0.88587 0.89160 0.89329 0.89613 0.90570 0.90650 0.91118 0.91674 0.91987 0.93489 0.93533 0.95325 0.95648 0.96160 0.96959 0.97159 0.98228 0.98259 0.98451 0.98646 1.00042 1.01360 1.01698 1.02189 1.02600 1.03911 1.04147 1.04536 1.06131 1.06339 1.07335 1.08627 1.09303 1.09707 1.10739 1.12152 1.12229 1.12743 1.14157 1.14597 1.15652 1.16429 1.17519 1.17939 1.20178 1.21544 1.22400 1.23606 1.24161 1.24868 1.25797 1.26551 1.26941 1.27908 1.29761 1.30278 1.30891 1.31425 1.32871 1.33535 1.34061 1.35378 1.35668 1.36075 1.38385 1.41697 1.43925 1.45657 1.46158 1.46863 1.47903 1.49450 1.49767 1.50667 1.51710 1.52052 1.52803 1.53689 1.53947 1.54384 1.54928 1.55922 1.56115 1.56525 1.57356 1.57879 1.58577 1.59098 1.59377 1.59415 1.60164 1.60414 1.60742 1.61699 1.62133 1.62985 1.63416 1.64084 1.64938 1.65723 1.65963 1.66639 1.67332 1.67675 1.68703 1.69396 1.69494 1.70097 1.70829 1.71752 1.72820 1.73317 1.74126 1.75010 1.75511 1.75764 1.76831 1.77250 1.77629 1.77961 1.78600 1.79058 1.80209 1.80620 1.81806 1.82382 1.83380 1.84243 1.85085 1.85729 1.86005 1.86308 1.87505 1.88737 1.89814 1.91203 1.92264 1.92570 1.93197 1.94408 1.94668 1.96058 1.97004 1.97167 1.97490 1.98873 1.99456 2.00338 2.01311 2.02237 2.03554 2.05033 2.05205 2.06010 2.07190 2.07878 2.08421 2.08845 2.10396 2.11179 2.13179 2.13602 2.14646 2.16084 2.16941 2.18698 2.19866 2.21200 2.22650 2.23212 2.24456 2.25566 2.26856 2.27299 2.28150 2.29034 2.30717 2.32187 2.33383 2.33940 2.34785 2.35846 2.37456 2.38219 2.40151 2.42239 2.42581 2.43312 2.43565 2.44039 2.45443 2.46128 2.46621 2.47767 2.48156 2.49738 2.51003 2.52205 2.52721 2.53153 2.55217 2.55993 2.57191 2.57709 2.58323 2.59996 2.60878 2.61789 2.62369 2.63094 2.63934 2.64367 2.64512 2.65755 2.66641 2.67798 2.68765 2.69420 2.69553 2.70172 2.71262 2.71977 2.72690 2.73190 2.73493 2.74323 2.74558 2.75947 2.77033 2.77439 2.78366 2.78978 2.80046 2.80470 2.81161 2.81626 2.82320 2.82776 2.83824 2.85857 2.86150 2.87326 2.87920 2.89025 2.90127 2.90703 2.91388 2.92736 2.94004 2.94303 2.95009 2.95700 2.96197 2.97680 2.98974 3.00251 3.00766 3.02876 3.03157 3.04028 3.05410 3.06478 3.09021 3.09729 3.11206 3.14282 3.15529 3.18358 3.18587 3.20492 3.22198 3.24598 3.27113 3.28577 3.30621 3.33746 3.36985 3.38259 3.41417 3.42172 3.44266 3.51433 3.51955 3.53770 3.55574 3.57969 3.59243 3.64691 3.68867 3.70971 3.76260 3.77019 3.79360 3.80859 3.81201 3.82193 3.83506 3.84887 3.85732 3.87782 3.88998 3.98764 4.01618 4.02291 4.03330 4.04514 4.05501 4.06413 4.08217 4.11851 4.14801 4.17025 4.18097 4.19723 4.27639 4.35530 4.40067 4.43665 4.56375 4.60108 4.83796 5.12385 5.14180 5.21425 5.33029 5.55842 5.64078 5.89756 7.99380 9.77497 17.34473 17.47612 17.51043 23.56905 23.71664 23.78568 23.83760 23.87441 23.88057 23.88714 23.89476 23.91640 23.92019 23.93452 23.95361 23.97054 23.97342 23.99638 24.06202 24.09336 24.09485 24.18453 25.81104 26.05119 26.56783 35.53326 35.60948 49.92029 49.97005 189.17487 215.76606 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.560531 0.290648 0.017875 -0.090039 -0.013024 0.170213 -0.394578 0.038667 0.276830 -0.514233 -0.615247 -0.160228 -0.537516 -0.639562 -0.426804 0.000080 -0.629083 0.852850 -0.511475 -0.140847 0.388910 -0.495832 -0.218013 -0.139099 -0.441245 0.136872 0.137976 0.132594 0.163810 0.176540 0.151287 0.127364 0.134643 0.158791 0.150654 0.123601 0.134645 0.197566 0.206896 0.138827 0.129735 0.134623 0.139939 0.144532 0.160637 0.127552 0.134313 0.126824 -0.00000 1.16818287e+00 1.72055452e+00 3.34260945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9692 4.3732 0.8496 5.3538 -165.9432 -166.5793 -166.2599 -9.9104 -0.8743 -1.1334 0.3176 -0.3185 0.0009 -9.9104 -0.8743 -1.1334 -30.1471 87.0391 -5.5781 45.6704 52.7676 0.8649 0.8866 11.0752 -19.2391 3.2564 -11372.4157 -4280.9352 -1302.5815 -124.6772 13.5046 -28.9721 -27.2088 34.1085 35.8819 -2748.0249 -2065.9006 -960.8633 -31.7244 -4.1806 20.5492 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Gaussian 16 GINC-GANDULLAS APULGAR Optimization pyridate CONF69 gas EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] 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 0 355.7334999999997 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Optimization pyridate CONF69 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/gas/CONF69/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 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7477 1.8435 1.7694 1.3805 1.3862 1.1957 1.3273 1.3405 1.3195 1.532 1.5309 1.0978 1.0976 1.53 1.0974 1.0947 1.5301 1.0935 1.0961 1.5319 1.0983 1.098 1.5308 1.0961 1.0977 1.5311 1.0971 1.0967 1.0918 1.0914 1.0936 1.0949 1.0947 1.4122 1.3724 1.4833 1.4024 1.4035 1.3929 1.081 1.3897 1.0822 1.3963 1.081 1.3924 1.0839 1.3949 1.0839 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 100.3033 117.2581 121.8967 119.1486 112.4208 109.3942 109.4982 110.1963 108.9119 106.2261 113.6838 109.1381 108.9808 109.5686 109.089 106.1015 113.177 108.4592 109.9216 110.0763 108.9749 105.983 113.4212 109.0203 109.7166 109.1275 109.316 105.9673 114.4864 110.119 109.0839 109.4358 107.0841 106.2696 113.1384 109.0803 109.1861 109.5903 109.6341 105.958 114.1335 103.8072 107.0005 111.2216 111.85 108.3552 111.6103 111.0546 111.0336 107.7265 107.737 107.4952 107.207 128.5786 124.214 121.9983 118.5337 119.4293 119.5061 115.9159 124.5728 122.2489 118.8757 118.8394 120.4154 120.3669 119.2121 120.4781 119.0245 120.497 115.9917 121.4485 122.5531 120.3239 119.4396 120.236 120.326 119.6591 120.0125 119.6141 120.2468 120.1388 116.6024 119.3895 124.0057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 48 -91.0804 147.6845 33.2134 176.3217 -3.9029 -169.5709 10.6414 76.7169 -105.5611 -0.5716 -0.7985 179.9966 -179.2036 1.354 -168.565 68.7954 -46.6598 68.6705 -53.9691 -169.4243 -47.364 -170.0035 74.5412 -169.9899 67.5595 -47.8916 -47.6779 -170.1285 74.4204 68.474 -53.9765 -169.4277 -179.4908 58.7035 -56.9316 -57.0884 -178.8942 65.4708 58.664 -63.1418 -178.7769 -178.3155 -54.5196 61.7408 -56.7697 67.0262 -176.7134 59.0587 -177.1454 -60.885 -178.4762 -56.2251 59.1399 -56.7303 65.5208 -179.1142 58.7432 -179.0057 -63.6407 73.4011 -169.5655 -48.2556 -50.7592 66.2741 -172.416 -165.5464 -48.513 72.7969 -179.9098 59.8639 -59.6845 58.1243 -62.102 178.3496 -57.776 -178.0023 62.4494 179.1444 -1.7241 1.4421 -179.4264 -178.5001 2.4127 -0.7181 -179.8053 -147.0832 30.7052 33.7571 -148.4545 178.3917 -0.7404 0.6025 -178.5296 -178.3163 1.46 -0.4515 179.3248 -0.2618 179.9866 178.8802 -0.8714 -0.0417 -179.4868 -179.8147 0.7402 179.8946 -0.6777 -1.0293 178.3984 -0.2385 179.5761 179.5112 -0.6743 0.39 -179.4248 179.833 0.0183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00198 0.00234 0.00261 0.00283 0.00302 0.00360 0.00372 0.00650 0.00808 0.01221 0.01537 0.01561 0.01694 0.01734 0.01849 0.02169 0.02297 0.02403 0.02462 0.02499 0.02669 0.02735 0.02818 0.02893 0.03037 0.03182 0.03301 0.03503 0.03631 0.03694 0.03796 0.03840 0.03873 0.03887 0.03892 0.03958 0.03996 0.04043 0.04215 0.04245 0.04556 0.04590 0.05672 0.06942 0.07116 0.07318 0.07406 0.07466 0.07658 0.08267 0.09007 0.09573 0.10191 0.10623 0.11026 0.11117 0.11657 0.12040 0.12100 0.12107 0.12270 0.12811 0.12920 0.13628 0.13713 0.13968 0.14947 0.15529 0.15869 0.16084 0.16459 0.16997 0.17666 0.17964 0.18705 0.19144 0.19366 0.19441 0.19836 0.19927 0.20356 0.21046 0.21420 0.22122 0.22823 0.23382 0.24386 0.24765 0.26528 0.26986 0.27472 0.27695 0.28098 0.28288 0.28728 0.29737 0.30928 0.31248 0.31658 0.31767 0.31967 0.32039 0.32184 0.32242 0.32612 0.32722 0.32819 0.32872 0.33051 0.33084 0.33179 0.33308 0.33372 0.33600 0.33886 0.34067 0.34419 0.35059 0.35577 0.35639 0.35778 0.36419 0.36549 0.36932 0.38404 0.40811 0.41403 0.41789 0.43547 0.45837 0.46354 0.48541 0.49977 0.50667 0.53200 0.54945 0.88172 1.65267 Angle between quadratic step and forces= 80.25 degrees. 1 2 0.00046488 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.30271 3.48376 3.34368 2.60876 2.61950 2.25964 2.50831 2.53313 2.49346 2.89512 2.89302 2.07460 2.07410 2.89131 2.07380 2.06877 2.89151 2.06651 2.07129 2.89489 2.07552 2.07498 2.89284 2.07130 2.07439 2.89327 2.07316 2.07238 2.06318 2.06237 2.06652 2.06912 2.06869 2.66874 2.59344 2.80306 2.65006 2.65218 2.63219 2.04277 2.62613 2.04498 2.63869 2.04288 2.63121 2.04827 2.63599 2.04819 2.04833 1.75062 2.04654 2.12750 2.07954 1.96211 1.90929 1.91110 1.92329 1.90087 1.85399 1.98416 1.90482 1.90207 1.91233 1.90396 1.85182 1.97531 1.89297 1.91849 1.92119 1.90197 1.84975 1.97957 1.90276 1.91492 1.90463 1.90792 1.84948 1.99816 1.92194 1.90387 1.91002 1.86897 1.85475 1.97464 1.90381 1.90566 1.91271 1.91348 1.84932 1.99201 1.81178 1.86751 1.94118 1.95215 1.89116 1.94797 1.93827 1.93790 1.88018 1.88037 1.87615 1.87112 2.24412 2.16794 2.12927 2.06880 2.08443 2.08578 2.02311 2.17420 2.13365 2.07477 2.07414 2.10164 2.10080 2.08064 2.10274 2.07737 2.10307 2.02444 2.11968 2.13896 2.10005 2.08461 2.09851 2.10008 2.08845 2.09461 2.08766 2.09870 2.09682 2.03510 2.08374 2.16431 -1.58965 2.57758 0.57968 3.07739 -0.06812 -2.95957 0.18573 1.33896 -1.84239 -0.00998 -0.01394 3.14153 -3.12769 0.02363 -2.94201 1.20071 -0.81437 1.19853 -0.94194 -2.95701 -0.82666 -2.96712 1.30099 -2.96688 1.17914 -0.83587 -0.83214 -2.96930 1.29888 1.19510 -0.94207 -2.95707 -3.13271 1.02457 -0.99364 -0.99638 -3.12229 1.14268 1.02388 -1.10203 -3.12024 -3.11219 -0.95155 1.07758 -0.99082 1.16983 -3.08423 1.03077 -3.09177 -1.06264 -3.11500 -0.98131 1.03219 -0.99013 1.14355 -3.12613 1.02526 -3.12424 -1.11074 1.28109 -2.95948 -0.84222 -0.88592 1.15670 -3.00923 -2.88933 -0.84671 1.27055 -3.14002 1.04482 -1.04169 1.01446 -1.08388 3.11279 -1.00838 -3.10673 1.08995 3.12666 -0.03009 0.02517 -3.13158 -3.11541 0.04211 -0.01253 -3.13819 -2.56709 0.53591 0.58917 -2.59102 3.11352 -0.01292 0.01052 -3.11593 -3.11221 0.02548 -0.00788 3.12981 -0.00457 3.14136 3.12205 -0.01521 -0.00073 -3.13263 -3.13836 0.01292 3.13975 -0.01183 -0.01797 3.11364 -0.00416 3.13419 3.13306 -0.01177 0.00681 -3.13155 3.13868 0.00032 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 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4.864194 6.047220 6.309129 5.372309 3.889768 3.398851 3.397104 7.631321 2.152698 2.153831 1.083931 8.036382 4.785173 3.169221 4.819597 3.325942 4.029034 5.345158 2.709993 4.409395 5.139580 6.233777 3.955371 5.266844 7.362891 7.001269 5.632821 4.267598 5.511903 4.282629 4.294273 8.436956 2.484217 2.481278 0.000000 C19H23ClN2O2S 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0071,-1.5338,-1.0992;-.6326,3.3651,.6133;-2.2003,1.3594,.6492;-1.0191,1.5168,-1.293;-2.4266,-2.2582,.1732;-3.655,-2.3786,-.315;3.5363,1.2629,-.4956;3.7194,-.1366,-1.0913;2.143,1.8358,-.7679;4.9846,-.8491,-.6093;2.0175,3.3154,-.3987;5.1681,-2.2428,-1.2181;.6241,3.9089,-.6211;6.4163,-2.9647,-.7033;-1.2844,1.9387,-.206;-2.6779,.1027,.3113;-1.9087,-1.0662,.5017;-.5247,-1.0856,1.0352;-.0817,-.169,1.9997;.3581,-2.0831,.5933;-3.9551,-.003,-.1795;1.2167,-.2428,2.4987;1.6513,-2.1536,1.0973;2.0876,-1.2316,2.0488;-4.3932,-1.2962,-.4719;4.3071,1.9337,-.8971;3.699,1.2234,.5892;3.7337,-.0626,-2.1861;2.8465,-.7476,-.8398;1.4109,1.2461,-.2092;1.8877,1.7097,-1.8263;4.9516,-.936,.4851;5.8655,-.2345,-.8371;2.3179,3.4706,.6439;2.7179,3.8986,-1.0106;4.2784,-2.8479,-1.0035;5.2171,-2.1555,-2.3102;.6365,4.9958,-.5188;.2298,3.6611,-1.6081;6.5237,-3.955,-1.1546;6.3748,-3.0961,.3829;7.3223,-2.3942,-.9314;-.7485,.5946,2.3749;.0158,-2.7987,-.1427;-4.5715,.8703,-.3408;1.5426,.4739,3.2436;2.3247,-2.9243,.7405;3.0998,-1.2837,2.4329; 0.2555687 0.1097431 0.0876312 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= 704 RedAO= T EigKep= 1.69D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 8.74D-07 NBFU= 701 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.57165871755 -1856.57165871739 0.000000000164 -1856.57165872 2 1.850642517204e+03 -9.355218417240e+03 3.151380193425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14872 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 144 IRICut= 360 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.87% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.01D-14 1.00D-09 XBig12= 3.64D+02 9.68D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.01D-14 1.00D-09 XBig12= 1.01D+02 1.71D+00. 144 vectors produced by pass 2 Test12= 6.01D-14 1.00D-09 XBig12= 9.66D-01 8.76D-02. 144 vectors produced by pass 3 Test12= 6.01D-14 1.00D-09 XBig12= 5.89D-03 8.87D-03. 144 vectors produced by pass 4 Test12= 6.01D-14 1.00D-09 XBig12= 2.04D-05 3.48D-04. 126 vectors produced by pass 5 Test12= 6.01D-14 1.00D-09 XBig12= 3.92D-08 1.48D-05. 45 vectors produced by pass 6 Test12= 6.01D-14 1.00D-09 XBig12= 5.64D-11 6.34D-07. 3 vectors produced by pass 7 Test12= 6.01D-14 1.00D-09 XBig12= 6.92D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 894 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.802 5.004 274.527 32.164 14.210 208.290 490.928 9.500 423.063 56.141 48.772 361.183 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61498.400S 2023-04-27T16:41:36.000 -101.57099 -88.88498 -19.21294 -19.15049 -14.37001 -14.36934 -10.35325 -10.29148 -10.28982 -10.25214 -10.23076 -10.22270 -10.20735 -10.19354 -10.19191 -10.19070 -10.18982 -10.18909 -10.18545 -10.16672 -10.16668 -10.16580 -10.16436 -10.16110 -10.15977 -9.48560 -7.97151 -7.25035 -7.24049 -7.23982 -5.93525 -5.93104 -5.92596 -1.15488 -1.07365 -1.05090 -0.91015 -0.88208 -0.85987 -0.83909 -0.82478 -0.81112 -0.78673 -0.76904 -0.76412 -0.75488 -0.72002 -0.69677 -0.68638 -0.65239 -0.63141 -0.62126 -0.60968 -0.59800 -0.58358 -0.57918 -0.56956 -0.54861 -0.52919 -0.52196 -0.50716 -0.49075 -0.48687 -0.48007 -0.47769 -0.46776 -0.46496 -0.46101 -0.45512 -0.44434 -0.44046 -0.43821 -0.43302 -0.43160 -0.41933 -0.40177 -0.39666 -0.39287 -0.37818 -0.37447 -0.37347 -0.37001 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0.82574 0.83360 0.83614 0.83772 0.84395 0.85070 0.85348 0.86204 0.86751 0.87234 0.87840 0.88587 0.89160 0.89329 0.89613 0.90570 0.90650 0.91118 0.91674 0.91987 0.93489 0.93533 0.95325 0.95648 0.96160 0.96959 0.97159 0.98228 0.98259 0.98451 0.98646 1.00042 1.01360 1.01698 1.02189 1.02600 1.03911 1.04147 1.04536 1.06131 1.06339 1.07335 1.08627 1.09303 1.09707 1.10739 1.12152 1.12229 1.12743 1.14157 1.14597 1.15652 1.16429 1.17519 1.17939 1.20178 1.21544 1.22400 1.23606 1.24161 1.24868 1.25797 1.26551 1.26941 1.27908 1.29761 1.30278 1.30891 1.31425 1.32871 1.33535 1.34061 1.35378 1.35668 1.36075 1.38385 1.41697 1.43925 1.45657 1.46158 1.46863 1.47903 1.49450 1.49767 1.50667 1.51710 1.52052 1.52803 1.53689 1.53947 1.54384 1.54928 1.55922 1.56115 1.56525 1.57356 1.57879 1.58577 1.59098 1.59377 1.59415 1.60164 1.60414 1.60742 1.61699 1.62133 1.62985 1.63416 1.64084 1.64938 1.65723 1.65963 1.66639 1.67332 1.67675 1.68703 1.69396 1.69494 1.70097 1.70829 1.71752 1.72820 1.73317 1.74126 1.75010 1.75511 1.75764 1.76831 1.77250 1.77629 1.77961 1.78600 1.79058 1.80209 1.80620 1.81806 1.82382 1.83380 1.84243 1.85085 1.85729 1.86005 1.86308 1.87505 1.88737 1.89814 1.91203 1.92264 1.92570 1.93197 1.94408 1.94668 1.96058 1.97004 1.97167 1.97490 1.98873 1.99456 2.00338 2.01311 2.02237 2.03554 2.05033 2.05205 2.06010 2.07190 2.07878 2.08421 2.08845 2.10396 2.11179 2.13179 2.13602 2.14646 2.16084 2.16941 2.18698 2.19866 2.21200 2.22650 2.23212 2.24456 2.25566 2.26856 2.27299 2.28150 2.29034 2.30717 2.32187 2.33383 2.33940 2.34785 2.35846 2.37456 2.38219 2.40151 2.42239 2.42581 2.43312 2.43565 2.44039 2.45443 2.46128 2.46621 2.47767 2.48156 2.49738 2.51003 2.52205 2.52721 2.53153 2.55217 2.55993 2.57191 2.57709 2.58323 2.59996 2.60878 2.61789 2.62369 2.63094 2.63934 2.64367 2.64512 2.65755 2.66641 2.67798 2.68765 2.69420 2.69553 2.70172 2.71262 2.71977 2.72690 2.73190 2.73493 2.74323 2.74558 2.75947 2.77033 2.77439 2.78366 2.78978 2.80046 2.80470 2.81161 2.81626 2.82320 2.82776 2.83824 2.85857 2.86150 2.87326 2.87920 2.89025 2.90127 2.90703 2.91388 2.92736 2.94004 2.94303 2.95009 2.95700 2.96197 2.97680 2.98974 3.00251 3.00766 3.02876 3.03157 3.04028 3.05410 3.06478 3.09021 3.09729 3.11206 3.14282 3.15529 3.18358 3.18587 3.20492 3.22198 3.24598 3.27113 3.28577 3.30621 3.33746 3.36985 3.38259 3.41417 3.42172 3.44266 3.51433 3.51955 3.53770 3.55574 3.57969 3.59243 3.64691 3.68867 3.70971 3.76260 3.77019 3.79360 3.80859 3.81201 3.82193 3.83506 3.84887 3.85732 3.87782 3.88998 3.98764 4.01618 4.02291 4.03330 4.04514 4.05501 4.06413 4.08217 4.11851 4.14801 4.17025 4.18097 4.19723 4.27639 4.35530 4.40067 4.43665 4.56375 4.60108 4.83796 5.12385 5.14180 5.21425 5.33029 5.55842 5.64078 5.89756 7.99380 9.77497 17.34473 17.47612 17.51043 23.56905 23.71664 23.78568 23.83760 23.87441 23.88057 23.88714 23.89476 23.91640 23.92019 23.93452 23.95361 23.97054 23.97342 23.99638 24.06202 24.09336 24.09485 24.18453 25.81104 26.05119 26.56783 35.53326 35.60948 49.92029 49.97005 189.17487 215.76606 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.560531 0.290648 0.017875 -0.090039 -0.013024 0.170213 -0.394578 0.038667 0.276830 -0.514233 -0.615247 -0.160228 -0.537516 -0.639562 -0.426804 0.000079 -0.629083 0.852850 -0.511475 -0.140847 0.388910 -0.495832 -0.218013 -0.139099 -0.441245 0.136872 0.137976 0.132594 0.163810 0.176540 0.151287 0.127364 0.134643 0.158791 0.150654 0.123601 0.134645 0.197566 0.206896 0.138827 0.129735 0.134623 0.139939 0.144532 0.160637 0.127552 0.134313 0.126824 -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 Cl S O O N N C C C C C C C C C C C C C C C C C C C 0.560531 0.290648 0.017875 -0.090039 -0.013024 0.170213 -0.119730 0.335070 0.604657 -0.252226 -0.305802 0.098018 -0.133053 -0.236376 -0.426804 0.000079 -0.629083 0.852850 -0.371536 0.003685 0.549547 -0.368281 -0.083700 -0.012276 -0.441245 0.00000 1.16818277e+00 1.72055472e+00 3.34260907e-01 3.63801895e+02 5.00413825e+00 2.74527304e+02 3.21639247e+01 1.42096060e+01 2.08290163e+02 -2.8928 -0.8037 -0.0028 -0.0026 -0.0022 3.3336 11.3160 22.6758 29.1885 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2126 22.6689 29.1857 47.2478 56.7612 58.7574 61.2953 79.2743 91.9292 94.5461 107.1631 112.5073 122.1107 154.4167 163.8880 176.3532 182.7940 203.6374 215.2394 254.0030 255.1154 273.5177 279.6370 291.6747 311.1981 325.1584 385.5870 390.2742 416.7891 455.2418 471.6416 479.3887 491.7081 505.6039 526.9824 561.8840 594.9917 630.2632 635.8447 646.1715 659.2623 694.1770 709.7741 737.5147 744.7310 746.8530 754.9707 776.9564 795.0894 830.3507 849.0909 856.1334 864.1417 903.6401 923.6912 934.2285 937.5286 950.0370 984.5992 998.7685 1010.2595 1012.3525 1015.5808 1024.2353 1030.3268 1053.2972 1060.1186 1061.6872 1063.3718 1075.2229 1076.8233 1109.1802 1116.0443 1130.2473 1137.8516 1157.6779 1193.5927 1205.7509 1207.2075 1222.2479 1227.1405 1265.6295 1272.5605 1280.5958 1304.1856 1310.7057 1317.7405 1329.5739 1336.4052 1346.5859 1348.5313 1355.6567 1364.0688 1370.0701 1394.6854 1411.2667 1414.1658 1417.5317 1421.3604 1461.0918 1475.7680 1481.2943 1487.1932 1491.4948 1492.1518 1498.7064 1500.7518 1505.9977 1512.4662 1525.4716 1551.5892 1602.8651 1618.4112 1643.0557 1789.7949 2988.0903 2993.8223 3000.7212 3002.9191 3007.0737 3011.3382 3014.1780 3017.1624 3026.5388 3035.5729 3038.8094 3060.8232 3062.0252 3075.6474 3078.7193 3081.9613 3113.9543 3165.0759 3176.2547 3188.0457 3204.4588 3212.7968 3219.9283 5.6717 4.7658 3.6592 5.0388 5.9298 3.8223 3.3569 3.9818 3.6728 4.1457 4.1622 5.8734 2.0160 2.3754 5.1687 5.0825 2.0719 6.2827 3.9646 1.2316 3.3094 6.9053 4.3342 6.3097 6.2009 3.0647 3.2743 6.1562 2.9426 5.6465 8.9598 2.9856 6.1971 3.1386 6.1614 4.7883 9.1523 6.8698 6.3005 7.8450 7.5500 8.3692 1.7653 1.0757 7.7371 1.1126 3.0504 1.1983 3.1482 1.6436 2.1163 1.8220 1.2569 1.9644 1.9095 1.4362 6.5301 1.4237 2.8562 1.3708 2.1527 1.2999 6.2980 7.5223 1.8197 2.5085 2.2646 3.5821 3.3991 2.3274 2.3881 1.8456 1.7416 1.4546 2.0190 12.2179 1.1210 1.5738 4.1252 1.2443 1.3622 1.3231 1.2812 2.7547 1.2530 4.2065 1.2808 1.1775 1.0616 1.1026 5.1550 1.1440 1.2694 1.6407 1.4276 1.4752 4.9754 1.3069 1.5215 1.0887 2.2909 1.0801 1.0772 1.0684 1.0706 1.0764 1.0392 1.0870 1.0965 2.4448 5.9234 7.9698 5.5024 5.3524 12.5348 1.0581 1.0584 1.0700 1.0613 1.0690 1.0962 1.0360 1.0801 1.0826 1.1008 1.0887 1.0738 1.0854 1.1022 1.0998 1.1010 1.1066 1.0860 1.0900 1.0951 1.0938 1.0928 1.0948 0.0004 0.0014 0.0018 0.0066 0.0113 0.0078 0.0074 0.0147 0.0183 0.0218 0.0282 0.0438 0.0177 0.0334 0.0818 0.0931 0.0408 0.1535 0.1082 0.0468 0.1269 0.3044 0.1997 0.3163 0.3538 0.1909 0.2868 0.5525 0.3012 0.6895 1.1743 0.4043 0.8828 0.4727 1.0081 0.8907 1.9090 1.6078 1.5008 1.9299 1.9334 2.3762 0.5240 0.3447 2.5283 0.3657 1.0244 0.4262 1.1726 0.6677 0.8990 0.7868 0.5530 0.9451 0.9599 0.7385 3.3817 0.7571 1.6314 0.8057 1.2945 0.7849 3.8272 4.6494 1.1381 1.6397 1.4995 2.3789 2.2645 1.5853 1.6315 1.3378 1.2781 1.0949 1.5401 9.6477 0.9410 1.3481 3.5421 1.0952 1.2086 1.2486 1.2224 2.6616 1.2557 4.2578 1.3103 1.2264 1.1171 1.1780 5.5233 1.2388 1.3916 1.8145 1.6361 1.7310 5.8624 1.5473 1.8110 1.3694 2.9396 1.3964 1.4038 1.4004 1.4044 1.4245 1.3790 1.4525 1.4778 3.3520 8.4018 12.0640 8.4914 8.5134 23.6578 5.5661 5.5890 5.6764 5.6389 5.6955 5.8570 5.5453 5.7931 5.8424 5.9763 5.9234 5.9273 5.9959 6.1433 6.1418 6.1616 6.3222 6.4098 6.4791 6.5579 6.6177 6.6461 6.6877 0.0813 0.0452 0.0528 0.0674 1.7365 0.4294 0.2192 0.3092 0.2153 0.4914 0.8030 0.9704 0.1915 0.2650 1.6341 0.1503 0.0757 0.3646 2.5788 0.1262 0.2596 1.0280 6.0807 3.1536 0.7203 0.2919 1.3574 0.5553 0.3755 0.6346 7.1379 0.1401 2.6201 2.0639 15.9892 14.3028 2.3271 1.6872 3.0332 4.7337 18.0667 17.5456 52.1090 11.9925 13.8701 0.0865 27.6474 1.6167 18.9383 2.7163 2.5353 0.8548 1.6047 1.0961 18.0067 3.4126 26.5668 3.4707 2.1339 1.5084 6.4538 0.1982 2.4898 28.7729 2.3568 1.0473 55.1685 504.9935 303.1644 0.8251 32.9475 39.5219 63.8062 0.4061 0.4145 73.5638 0.6707 2.2972 37.8537 11.6514 0.9726 0.3002 0.7469 1.1945 3.3117 23.6206 0.1311 6.7239 1.2764 1.5481 27.7547 0.7710 0.3175 15.5146 0.1486 2.9076 221.1919 1.0707 0.7183 11.6474 9.8938 5.6486 0.7631 6.3068 0.8010 3.1231 7.5779 1.0412 11.3649 4.3507 26.0500 61.3920 6.0517 3.4592 191.6201 1.8812 16.8030 0.9832 32.9217 59.4060 3.5376 47.2170 13.1521 31.4256 21.6224 28.2712 33.4126 16.0432 57.4973 92.5453 41.1590 3.2124 0.0267 9.3796 16.4731 2.8781 2.1320 0.8339 -0.10 0.08 0.10 0.01 -0.02 -0.04 0.01 -0.01 -0.00 0.01 -0.05 -0.01 -0.08 -0.01 -0.01 -0.10 0.02 0.02 0.05 0.05 0.02 0.09 0.04 0.06 0.04 0.01 -0.01 0.12 0.09 0.07 0.01 0.01 -0.05 0.16 0.08 0.12 -0.01 -0.02 -0.06 0.20 0.14 0.13 0.01 -0.03 -0.01 -0.02 -0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.06 -0.06 0.01 -0.07 -0.06 -0.07 -0.07 -0.09 -0.04 0.03 0.04 0.02 -0.11 -0.09 -0.06 -0.11 -0.11 -0.01 -0.13 -0.12 -0.08 0.04 0.05 0.04 0.05 0.01 0.04 0.08 0.02 0.09 0.01 0.05 0.11 0.01 0.07 0.04 0.01 -0.01 0.05 -0.02 -0.01 0.13 0.13 0.08 0.10 0.12 0.05 0.01 0.05 -0.05 -0.01 0.01 -0.07 0.19 0.05 0.15 0.15 0.05 0.12 -0.03 -0.02 -0.09 -0.01 -0.06 -0.05 0.23 0.13 0.16 0.21 0.18 0.14 0.17 0.17 0.10 0.04 -0.06 -0.04 -0.10 -0.06 -0.08 -0.03 0.04 0.06 0.06 -0.12 -0.10 -0.09 -0.13 -0.14 -0.01 -0.16 -0.14 -0.05 -0.03 0.00 0.01 -0.03 -0.00 -0.07 0.03 -0.05 0.05 -0.06 0.01 -0.05 0.02 0.03 -0.04 0.00 0.02 0.05 -0.08 0.06 0.09 -0.05 -0.00 0.05 -0.08 0.05 0.11 -0.03 -0.04 0.05 -0.09 0.08 0.15 0.00 -0.11 0.06 -0.07 0.04 0.20 0.03 -0.18 0.00 -0.03 -0.01 -0.06 0.02 -0.02 -0.06 0.03 0.01 -0.06 0.06 0.02 -0.11 0.05 0.05 -0.03 0.10 0.00 -0.06 0.00 -0.03 -0.11 0.09 0.06 -0.03 0.14 0.01 -0.07 0.13 0.04 -0.05 -0.01 0.00 0.05 -0.05 0.11 0.03 -0.13 0.06 0.08 0.00 -0.00 0.10 -0.08 -0.03 0.04 -0.09 0.03 0.07 -0.06 0.05 0.12 -0.09 -0.05 0.09 0.01 -0.02 0.01 -0.11 0.09 0.08 -0.08 0.12 0.18 -0.05 -0.11 0.11 0.05 -0.11 0.08 -0.07 0.03 0.09 -0.07 0.02 0.23 0.06 -0.23 0.24 -0.01 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oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyridate CONF69 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 704 A 704 1115 729 100 100 2496.6815638730 48 48 48 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 -0.0575159794 0.000000 7.471051 0.000000 5.091058 2.545926 0.000000 5.850074 2.683153 2.278583 0.000000 3.868274 5.918876 3.655763 4.287369 0.000000 2.619325 6.556408 4.125335 4.804039 1.327342 0.000000 9.963034 4.798802 5.850516 4.631692 6.957129 8.062772 0.000000 9.826250 5.840124 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6.049558 7.374110 3.905324 3.757625 4.570759 3.605034 5.508272 4.304378 6.512991 4.864194 6.047220 6.309129 5.372309 3.889768 3.398851 3.397104 7.631321 2.152698 2.153831 1.083931 8.036382 4.785173 3.169221 4.819597 3.325942 4.029034 5.345158 2.709993 4.409395 5.139580 6.233777 3.955371 5.266844 7.362891 7.001269 5.632821 4.267598 5.511903 4.282629 4.294273 8.436956 2.484217 2.481278 0.000000 C19H23ClN2O2S 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0071,-1.5338,-1.0992;-.6326,3.3651,.6133;-2.2003,1.3594,.6492;-1.0191,1.5168,-1.293;-2.4266,-2.2582,.1732;-3.655,-2.3786,-.315;3.5363,1.2629,-.4956;3.7194,-.1366,-1.0913;2.143,1.8358,-.7679;4.9846,-.8491,-.6093;2.0175,3.3154,-.3987;5.1681,-2.2428,-1.2181;.6241,3.9089,-.6211;6.4163,-2.9647,-.7033;-1.2844,1.9387,-.206;-2.6779,.1027,.3113;-1.9087,-1.0662,.5017;-.5247,-1.0856,1.0352;-.0817,-.169,1.9997;.3581,-2.0831,.5933;-3.9551,-.003,-.1795;1.2167,-.2428,2.4987;1.6513,-2.1536,1.0973;2.0876,-1.2316,2.0488;-4.3932,-1.2962,-.4719;4.3071,1.9337,-.8971;3.699,1.2234,.5892;3.7337,-.0626,-2.1861;2.8465,-.7476,-.8398;1.4109,1.2461,-.2092;1.8877,1.7097,-1.8263;4.9516,-.936,.4851;5.8655,-.2345,-.8371;2.3179,3.4706,.6439;2.7179,3.8986,-1.0106;4.2784,-2.8479,-1.0035;5.2171,-2.1555,-2.3102;.6365,4.9958,-.5188;.2298,3.6611,-1.6081;6.5237,-3.955,-1.1546;6.3748,-3.0961,.3829;7.3223,-2.3942,-.9314;-.7485,.5946,2.3749;.0158,-2.7987,-.1427;-4.5715,.8703,-.3408;1.5426,.4739,3.2436;2.3247,-2.9243,.7405;3.0998,-1.2837,2.4329; 0.2555687 0.1097431 0.0876312 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= 704 RedAO= T EigKep= 1.69D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 8.74D-07 NBFU= 701 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.57165871750 -1856.57165871764 -0.000000000137 -1856.57165872 2 1.850642517176e+03 -9.355218417193e+03 3.151380193406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 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. PT774.500S 2023-04-27T16:49:05.000 -101.57099 -88.88498 -19.21294 -19.15049 -14.37001 -14.36934 -10.35325 -10.29148 -10.28982 -10.25214 -10.23076 -10.22270 -10.20735 -10.19354 -10.19191 -10.19070 -10.18982 -10.18909 -10.18545 -10.16672 -10.16668 -10.16580 -10.16436 -10.16110 -10.15977 -9.48560 -7.97151 -7.25035 -7.24049 -7.23982 -5.93525 -5.93104 -5.92596 -1.15488 -1.07365 -1.05090 -0.91015 -0.88208 -0.85987 -0.83909 -0.82478 -0.81112 -0.78673 -0.76904 -0.76412 -0.75488 -0.72002 -0.69677 -0.68638 -0.65239 -0.63141 -0.62126 -0.60968 -0.59800 -0.58358 -0.57918 -0.56956 -0.54861 -0.52919 -0.52196 -0.50716 -0.49075 -0.48687 -0.48007 -0.47769 -0.46776 -0.46496 -0.46101 -0.45512 -0.44434 -0.44046 -0.43821 -0.43302 -0.43160 -0.41933 -0.40177 -0.39666 -0.39287 -0.37818 -0.37447 -0.37347 -0.37001 -0.36830 -0.36360 -0.36137 -0.34675 -0.34215 -0.33938 -0.33312 -0.33081 -0.32995 -0.32672 -0.32366 -0.31507 -0.31218 -0.30567 -0.27963 -0.27105 -0.26102 -0.25931 -0.08049 -0.07145 -0.03412 -0.02403 -0.01422 -0.01295 -0.00481 0.00083 0.00195 0.00586 0.00851 0.01462 0.01840 0.02100 0.02521 0.03128 0.03311 0.03907 0.04154 0.04635 0.05026 0.05250 0.05533 0.05739 0.06142 0.06621 0.06918 0.07254 0.07610 0.07676 0.08204 0.08295 0.08504 0.08845 0.09079 0.09243 0.09643 0.09944 0.10052 0.10403 0.10819 0.11011 0.11533 0.11968 0.12135 0.12263 0.12403 0.12665 0.12965 0.13083 0.13298 0.13720 0.14172 0.14301 0.14418 0.14671 0.15030 0.15474 0.15655 0.15994 0.16069 0.16282 0.16661 0.17084 0.17107 0.17368 0.17519 0.17714 0.18045 0.18361 0.18844 0.18987 0.19167 0.19252 0.19735 0.20049 0.20146 0.20495 0.20572 0.20814 0.21057 0.21254 0.21479 0.21549 0.21875 0.22044 0.22305 0.22597 0.22889 0.23148 0.23387 0.23576 0.23718 0.23758 0.23996 0.24229 0.24302 0.24795 0.25116 0.25326 0.25421 0.25838 0.26271 0.26466 0.26773 0.26897 0.27396 0.27635 0.27746 0.27872 0.28372 0.28759 0.29031 0.29169 0.29757 0.29935 0.30189 0.30354 0.30452 0.30686 0.31160 0.31230 0.31743 0.31935 0.32340 0.32566 0.32886 0.33429 0.33731 0.33982 0.34175 0.34462 0.35050 0.35544 0.36014 0.36693 0.36823 0.37162 0.37256 0.37756 0.38610 0.39104 0.39248 0.39669 0.39877 0.40958 0.41531 0.42247 0.42624 0.43383 0.44134 0.44354 0.45302 0.45470 0.45998 0.46656 0.46891 0.47570 0.47846 0.48912 0.49295 0.50148 0.50403 0.50667 0.51810 0.52433 0.53084 0.54164 0.54472 0.55162 0.55393 0.56359 0.56409 0.57299 0.57680 0.57721 0.58056 0.58564 0.59260 0.59862 0.60446 0.60870 0.61889 0.62219 0.62402 0.63199 0.63570 0.64480 0.65031 0.65243 0.65341 0.65881 0.66251 0.66643 0.66880 0.67497 0.68000 0.68240 0.68917 0.69029 0.69854 0.70182 0.70345 0.70803 0.71026 0.71257 0.71715 0.72201 0.72625 0.72983 0.73468 0.74073 0.74376 0.74787 0.74883 0.75505 0.75805 0.76064 0.76742 0.77167 0.77212 0.78515 0.78824 0.79367 0.80094 0.80392 0.80747 0.80914 0.82305 0.82574 0.83360 0.83614 0.83772 0.84395 0.85070 0.85348 0.86204 0.86751 0.87234 0.87840 0.88587 0.89160 0.89329 0.89613 0.90570 0.90650 0.91118 0.91674 0.91987 0.93489 0.93533 0.95325 0.95648 0.96160 0.96959 0.97159 0.98228 0.98259 0.98451 0.98646 1.00042 1.01360 1.01698 1.02189 1.02600 1.03911 1.04147 1.04536 1.06131 1.06339 1.07335 1.08627 1.09303 1.09707 1.10739 1.12152 1.12229 1.12743 1.14157 1.14597 1.15652 1.16429 1.17519 1.17939 1.20178 1.21544 1.22400 1.23606 1.24161 1.24868 1.25797 1.26551 1.26941 1.27908 1.29761 1.30278 1.30891 1.31425 1.32871 1.33535 1.34061 1.35378 1.35668 1.36075 1.38385 1.41697 1.43925 1.45657 1.46158 1.46863 1.47903 1.49450 1.49767 1.50667 1.51710 1.52052 1.52803 1.53689 1.53947 1.54384 1.54928 1.55922 1.56115 1.56525 1.57356 1.57879 1.58577 1.59098 1.59377 1.59415 1.60164 1.60414 1.60742 1.61699 1.62133 1.62985 1.63416 1.64084 1.64938 1.65723 1.65963 1.66639 1.67332 1.67675 1.68703 1.69396 1.69494 1.70097 1.70829 1.71752 1.72820 1.73317 1.74126 1.75010 1.75511 1.75764 1.76831 1.77250 1.77629 1.77961 1.78600 1.79058 1.80209 1.80620 1.81806 1.82382 1.83380 1.84243 1.85085 1.85729 1.86005 1.86308 1.87505 1.88737 1.89814 1.91203 1.92264 1.92570 1.93197 1.94408 1.94668 1.96058 1.97004 1.97167 1.97490 1.98873 1.99456 2.00338 2.01311 2.02237 2.03554 2.05033 2.05205 2.06010 2.07190 2.07878 2.08421 2.08845 2.10396 2.11179 2.13179 2.13602 2.14646 2.16084 2.16941 2.18698 2.19866 2.21200 2.22650 2.23212 2.24456 2.25566 2.26856 2.27299 2.28150 2.29034 2.30717 2.32187 2.33383 2.33940 2.34785 2.35846 2.37456 2.38219 2.40151 2.42239 2.42581 2.43312 2.43565 2.44039 2.45443 2.46128 2.46621 2.47767 2.48156 2.49738 2.51003 2.52205 2.52721 2.53153 2.55217 2.55993 2.57191 2.57709 2.58323 2.59996 2.60878 2.61789 2.62369 2.63094 2.63934 2.64367 2.64512 2.65755 2.66641 2.67798 2.68765 2.69420 2.69553 2.70172 2.71262 2.71977 2.72690 2.73190 2.73493 2.74323 2.74558 2.75947 2.77033 2.77439 2.78366 2.78978 2.80046 2.80470 2.81161 2.81626 2.82320 2.82776 2.83824 2.85857 2.86150 2.87326 2.87920 2.89025 2.90127 2.90703 2.91388 2.92736 2.94004 2.94303 2.95009 2.95700 2.96197 2.97680 2.98974 3.00251 3.00766 3.02876 3.03157 3.04028 3.05410 3.06478 3.09021 3.09729 3.11206 3.14282 3.15529 3.18358 3.18587 3.20492 3.22198 3.24598 3.27113 3.28577 3.30621 3.33746 3.36985 3.38259 3.41417 3.42172 3.44266 3.51433 3.51955 3.53770 3.55574 3.57969 3.59243 3.64691 3.68867 3.70971 3.76260 3.77019 3.79360 3.80859 3.81201 3.82193 3.83506 3.84887 3.85732 3.87782 3.88998 3.98764 4.01618 4.02291 4.03330 4.04514 4.05501 4.06413 4.08217 4.11851 4.14801 4.17025 4.18097 4.19723 4.27639 4.35530 4.40067 4.43665 4.56375 4.60108 4.83796 5.12385 5.14180 5.21425 5.33029 5.55842 5.64078 5.89756 7.99380 9.77497 17.34473 17.47612 17.51043 23.56905 23.71664 23.78568 23.83760 23.87441 23.88057 23.88714 23.89476 23.91640 23.92019 23.93452 23.95361 23.97054 23.97342 23.99638 24.06202 24.09336 24.09485 24.18453 25.81104 26.05119 26.56783 35.53326 35.60948 49.92029 49.97005 189.17487 215.76606 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.560531 0.290648 0.017875 -0.090039 -0.013024 0.170213 -0.394578 0.038667 0.276830 -0.514233 -0.615247 -0.160228 -0.537516 -0.639562 -0.426804 0.000079 -0.629083 0.852850 -0.511475 -0.140847 0.388910 -0.495832 -0.218013 -0.139099 -0.441245 0.136872 0.137976 0.132594 0.163810 0.176540 0.151287 0.127364 0.134643 0.158791 0.150654 0.123601 0.134645 0.197566 0.206896 0.138827 0.129735 0.134623 0.139939 0.144532 0.160637 0.127552 0.134313 0.126824 -0.00000 2.9692 4.3732 0.8496 5.3538 -165.9432 -166.5793 -166.2599 -9.9104 -0.8743 -1.1334 0.3176 -0.3185 0.0009 -9.9104 -0.8743 -1.1334 -30.1471 87.0391 -5.5781 45.6704 52.7676 0.8649 0.8866 11.0752 -19.2391 3.2564 -11372.4157 -4280.9352 -1302.5815 -124.6772 13.5046 -28.9721 -27.2088 34.1085 35.8819 -2748.0249 -2065.9006 -960.8633 -31.7244 -4.1806 20.5492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-04-27T00:00:00.000 0 Wavefunction pyridate CONF69 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5716587 RMSD=3.646e-10 Dipole=1.748362,-1.1746525,0.0105581 Quadrupole=-5.0386817,4.8256429,0.2130388,5.5342237,-0.3771869,-0.5899283 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -6.0199026406 -0.6462176957 0.5665129105 0 0.931096173 -3.3136113796 -0.0541529576 0 -1.2517367303 -2.0798764506 -0.4956029017 0 -0.3103596682 -1.5133790956 1.5006009907 0 -2.8442156062 1.2079054653 -0.6338119346 0 -4.0751812517 0.9162911162 -0.2319153847 0 3.8883135707 0.3451773609 0.8927526836 0 3.4781455479 1.7754202141 1.2578478941 0 2.7835121706 -0.6725620726 1.1882914547 0 4.4356683191 2.8439747128 0.7265436475 0 3.2521303675 -2.123704265 1.0623813926 0 4.0266396264 4.2708007838 1.1054993998 0 2.1601087921 -3.1670405134 1.3120947309 0 4.9684034871 5.3370388514 0.5395185296 0 -0.2838378149 -2.1463885568 0.4864960599 0 -2.1918152468 -1.0663728415 -0.3928867406 0 -1.8917191152 0.2702645434 -0.7360379544 0 -0.5637632931 0.7428270785 -1.1980334235 0 0.2860669062 -0.0568552641 -1.9757787548 0 -0.1631554464 2.0508805704 -0.8845934763 0 -3.4627772373 -1.3896405517 0.0115965587 0 1.5112293901 0.4375992148 -2.4169610664 0 1.059004933 2.53966275 -1.3303016073 0 1.9032010386 1.7342292512 -2.0947420709 0 -4.3749634367 -0.3338110624 0.0654215288 0 4.8043220489 0.0786941283 1.4360271483 0 4.1398260875 0.2973349428 -0.1745379345 0 3.4017398035 1.860282344 2.3493006785 0 2.4738463662 1.9685206331 0.8672552464 0 1.9498431999 -0.4867149726 0.505423981 0 2.3881931223 -0.5120329025 2.1979196923 0 4.4900976803 2.7637535095 -0.3674884657 0 5.4512782316 2.6473785964 1.094726334 0 3.6980889933 -2.2915870648 0.0752944435 0 4.0483709141 -2.3085815823 1.7950551024 0 3.0050812309 4.4570032304 0.7515106192 0 3.9874072718 4.3563072483 2.1981103573 0 2.5829104465 -4.1705386683 1.3910016304 0 1.5993282539 -2.9576435297 2.2246433675 0 4.6545875979 6.3446446504 0.8260661251 0 4.9977246434 5.2954010531 -0.5542258599 0 5.9909141173 5.1904769158 0.9019619882 0 -0.008357744 -1.0597077584 -2.2517062238 0 -0.821541051 2.6743227052 -0.293902485 0 -3.727493729 -2.4015568379 0.284752399 0 2.155816677 -0.1942495449 -3.0170500331 0 1.3588457161 3.5490510208 -1.0734406226 0 2.8598847167 2.1153907046 -2.4329406021 Gaussian 16 27-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0199,-.6462,.5665;.9311,-3.3136,-.0542;-1.2517,-2.0799,-.4956;-.3104,-1.5134,1.5006;-2.8442,1.2079,-.6338;-4.0752,.9163,-.2319;3.8883,.3452,.8928;3.4781,1.7754,1.2578;2.7835,-.6726,1.1883;4.4357,2.844,.7265;3.2521,-2.1237,1.0624;4.0266,4.2708,1.1055;2.1601,-3.167,1.3121;4.9684,5.337,.5395;-.2838,-2.1464,.4865;-2.1918,-1.0664,-.3929;-1.8917,.2703,-.736;-.5638,.7428,-1.198;.2861,-.0569,-1.9758;-.1632,2.0509,-.8846;-3.4628,-1.3896,.0116;1.5112,.4376,-2.417;1.059,2.5397,-1.3303;1.9032,1.7342,-2.0947;-4.375,-.3338,.0654;4.8043,.0787,1.436;4.1398,.2973,-.1745;3.4017,1.8603,2.3493;2.4738,1.9685,.8673;1.9498,-.4867,.5054;2.3882,-.512,2.1979;4.4901,2.7638,-.3675;5.4513,2.6474,1.0947;3.6981,-2.2916,.0753;4.0484,-2.3086,1.7951;3.0051,4.457,.7515;3.9874,4.3563,2.1981;2.5829,-4.1705,1.391;1.5993,-2.9576,2.2246;4.6546,6.3446,.8261;4.9977,5.2954,-.5542;5.9909,5.1905,.902;-.0084,-1.0597,-2.2517;-.8215,2.6743,-.2939;-3.7275,-2.4016,.2848;2.1558,-.1943,-3.017;1.3588,3.5491,-1.0734;2.8599,2.1154,-2.4329; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyridate CONF69 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 704 A 704 1115 729 100 100 2496.6815638730 48 48 48 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 -0.0575159794 0.000000 7.471051 0.000000 5.091058 2.545926 0.000000 5.850074 2.683153 2.278583 0.000000 3.868274 5.918876 3.655763 4.287369 0.000000 2.619325 6.556408 4.125335 4.804039 1.327342 0.000000 9.963034 4.798802 5.850516 4.631692 6.957129 8.062772 0.000000 9.826250 5.840124 6.348991 5.022738 6.623647 7.746628 1.532034 0.000000 8.825385 3.456914 4.593394 3.221266 6.207056 7.182139 1.530922 2.545579 0.000000 11.023884 7.127930 7.621321 6.489259 7.584458 8.778905 2.563437 1.530014 3.912654 0.000000 9.402098 2.837204 4.765926 3.640861 7.151373 8.037803 2.555167 3.910558 1.530121 5.117752 0.000000 11.198240 8.273481 8.411652 7.240332 7.721087 8.870226 3.933817 2.559488 5.097946 1.531909 6.441383 0.000000 8.592033 1.843526 4.011282 2.978816 6.926036 7.611597 3.936777 5.115475 2.574176 6.453940 1.530823 7.671252 0.000000 12.511713 9.564834 9.735104 8.701566 8.914228 10.095769 5.119575 3.927085 6.427282 2.556199 7.673439 1.531051 8.989035 0.000000 5.929532 1.769400 1.380496 1.195748 4.365995 4.926500 4.876453 5.488906 3.474668 6.872779 3.582629 7.755237 2.774206 9.142786 0.000000 3.968782 3.862305 1.386177 2.706471 2.378237 2.739331 6.372857 6.553561 5.235370 7.776084 5.733437 8.330652 5.124355 9.651000 2.362229 0.000000 4.424757 4.612745 2.447560 3.268736 1.340474 2.332166 6.005610 5.922543 5.142932 6.985625 5.951856 7.377162 5.694491 8.623255 3.149616 1.412236 0.000000 5.900214 4.471886 2.989042 3.526657 2.394808 3.646029 4.934623 4.840933 4.347658 5.754401 5.280864 6.230944 5.385841 7.398023 3.356123 2.563595 1.483314 0.000000 6.824650 3.836036 2.940812 3.816072 3.633065 4.796724 4.622368 4.899280 4.077704 5.739038 4.722268 6.497289 4.898510 7.572654 3.279289 3.108790 2.527195 1.402352 0.000000 6.609201 5.537580 4.289461 4.291243 2.821628 4.125194 4.741601 4.233793 4.516286 4.936997 5.734287 5.142266 6.119616 6.257781 4.417184 3.751600 2.486080 1.403473 2.415582 0.000000 2.720202 4.797094 2.371155 3.488579 2.747074 2.398261 7.604247 7.729629 6.396479 8.989999 6.836153 9.451380 6.038816 10.798691 3.302098 1.372390 2.404676 3.796697 4.447450 4.850551 0.000000 8.172743 4.471129 4.202771 4.740443 4.768951 6.017604 4.075939 4.377527 3.981081 4.921850 4.657986 5.781734 5.226885 6.685606 4.281276 4.480106 3.799153 2.425808 1.392893 2.784671 5.829017 0.000000 7.991162 5.992139 5.232245 5.129943 4.182560 5.495603 4.214585 3.624200 4.431210 3.965485 5.681701 4.211511 6.384446 5.157997 5.202217 4.944701 3.769627 2.424766 2.784956 1.389691 6.138944 2.409151 0.000000 8.690476 5.530794 5.201757 5.326660 4.994927 6.315077 3.846461 3.704323 4.164841 3.950263 5.164367 4.602687 5.974528 5.414336 5.148313 5.244887 4.288437 2.805865 2.416042 2.415483 6.556596 1.392378 1.394905 0.000000 1.747717 6.086688 3.621883 4.469018 2.282325 1.319482 8.332302 8.218398 7.253920 9.389496 7.897481 9.636968 7.231082 10.939918 4.494447 2.347941 2.678385 4.157008 5.095921 4.932404 1.396337 6.434638 6.303404 6.954024 0.000000 10.883262 5.360061 6.713156 5.357129 8.003717 9.073543 1.097831 2.160873 2.170122 2.878550 2.720196 4.276423 4.188319 5.336744 5.634002 7.321342 7.042126 6.016285 5.663340 5.826717 8.516451 5.081219 5.266530 4.860415 9.290210 0.000000 10.230324 4.832119 5.901116 5.088116 7.058109 8.238492 1.097569 2.162010 2.153507 2.717507 2.859966 4.176091 4.258081 5.157037 5.096818 6.480514 6.057685 4.834228 4.268651 4.700505 7.789744 3.457984 3.981869 3.279381 8.541520 1.755927 0.000000 9.911015 6.216900 6.728534 5.087393 6.952447 7.966062 2.157274 1.097410 2.854023 2.161018 4.189355 2.783548 5.281233 4.221088 5.753863 6.882787 6.329943 5.436681 5.664728 4.816936 7.946600 5.321213 4.414684 4.691591 8.396860 2.444455 3.058977 0.000000 8.892192 5.579426 5.668057 4.502950 5.577950 6.723476 2.153279 1.094745 2.678484 2.152897 4.170144 2.787189 5.164330 4.204419 4.968126 5.706745 4.951039 3.872314 4.119632 3.166944 6.874074 3.749190 2.675301 3.025551 7.269791 3.053860 2.579473 1.751902 0.000000 7.971576 3.056520 3.713534 2.674497 5.210815 6.230009 2.144699 2.831803 1.093550 4.161936 2.164691 5.225622 2.806969 6.559648 2.782841 4.277417 4.107535 3.275936 3.018161 3.582779 5.509592 3.096300 3.649992 3.419888 6.341937 3.055120 2.423450 3.319078 2.536471 0.000000 8.565954 3.878634 4.791898 2.961610 6.193141 7.051200 2.165325 2.702623 1.096082 4.197605 2.152515 5.172368 2.808162 6.604500 3.569291 5.291129 5.247642 4.671319 4.695304 4.751820 6.307461 4.792493 4.850560 4.869071 7.093631 2.601368 3.058079 2.584197 2.816230 1.748523 0.000000 11.088750 7.049754 7.513044 6.695372 7.502249 8.763304 2.792823 2.154662 4.140187 1.098319 5.240643 2.157702 6.589701 2.770061 6.901394 7.701849 6.861552 5.505948 5.311902 4.735858 8.980123 4.299417 3.570661 3.276486 9.400618 3.249761 2.498628 3.062960 2.494445 4.216683 4.661555 0.000000 11.946329 7.568710 8.355028 7.118505 8.595065 9.772925 2.789943 2.163371 4.260016 1.098031 5.253621 2.159910 6.684797 2.788494 7.499447 8.626808 7.932338 6.713031 6.589407 5.982924 9.845358 5.721806 5.018409 4.857510 10.319980 2.670801 2.975507 2.528653 3.062302 4.736018 4.536674 1.753706 0.000000 9.868531 2.952548 4.987135 4.324901 7.453256 8.414784 2.767119 4.241150 2.167131 5.228972 1.096086 6.650880 2.159045 7.747589 4.005735 6.034179 6.202201 5.384461 4.565394 5.889620 7.217726 4.294432 5.681676 4.913031 8.307055 2.948487 2.638194 4.743095 4.502720 2.549301 3.064013 5.136127 5.339129 0.000000 10.278273 3.761257 5.778457 4.440448 8.110045 8.972208 2.807526 4.158464 2.155131 5.276415 1.097720 6.615454 2.129727 7.802458 4.528429 6.728306 6.952809 6.288200 5.783113 6.627396 7.774479 5.632022 6.496894 6.006380 8.822920 2.529713 3.267792 4.254967 4.651187 3.063685 2.479128 5.531754 5.198091 1.755153 0.000000 10.369543 8.082881 7.899784 6.870135 6.833010 7.977085 4.207988 2.769667 5.152893 2.156169 6.592677 1.097069 7.691182 2.161952 7.381870 7.669750 6.612128 5.507493 5.933470 4.301626 8.750081 5.331643 3.434727 4.090085 8.825400 4.782826 4.409995 3.074611 2.547185 5.061071 5.211907 2.514861 3.062094 6.817697 6.924635 0.000000 11.306353 8.558118 8.725204 7.308251 8.037617 9.096377 4.219353 2.793639 5.268645 2.157220 6.619748 1.096654 7.792612 2.162201 7.966066 8.619833 7.737512 6.730838 7.113176 5.660850 9.659296 6.541148 4.932082 5.444978 9.822159 4.421097 4.704035 2.568269 3.124671 5.520119 5.124278 3.061245 2.506155 6.984594 6.677343 1.751501 0.000000 9.333221 2.356117 4.757590 3.929825 7.904507 8.534628 4.726946 6.014450 3.509583 7.285438 2.178389 8.568668 1.091786 9.839189 3.624025 5.967923 6.653371 6.383245 5.790776 7.171141 6.796064 6.073221 7.399634 6.890479 8.055411 4.795068 4.983653 6.161138 6.162325 3.841299 3.751493 7.403652 7.402656 2.550523 2.403688 8.661504 8.679351 0.000000 8.132943 2.401283 4.037176 2.501409 6.728124 7.296719 4.233440 5.183294 2.774512 6.629321 2.185878 7.706798 1.091360 9.109998 2.688049 4.980074 5.601110 5.485177 5.270937 6.152968 5.742919 5.751515 6.568863 6.384599 6.873056 4.484779 4.775467 5.145545 5.184050 3.030522 2.569831 6.914483 6.894237 3.077032 2.569754 7.689164 7.693991 1.770171 0.000000 12.762612 10.388507 10.373236 9.319562 9.205943 10.334177 6.048573 4.737960 7.271404 3.508920 8.586947 2.184772 9.845344 1.093554 9.828581 10.162788 9.066002 7.918871 8.240965 6.676332 11.241625 7.435799 5.661804 6.112052 11.256693 6.297349 6.151109 4.898916 4.889559 7.354314 7.350684 3.778149 3.791658 8.721413 8.728388 2.507911 2.506216 10.732198 9.890561 0.000000 12.567697 9.534287 9.667157 8.874546 8.843641 10.079589 5.275344 4.240636 6.599673 2.822369 7.791254 2.178876 9.118560 1.094929 9.184674 9.601442 8.529331 7.215994 7.270982 6.104977 10.797686 6.262880 4.869281 4.962984 10.950766 5.586819 5.085353 4.772596 4.411202 6.621579 6.936155 2.588783 3.152265 7.723195 8.015045 2.525567 3.078635 9.960886 9.347939 1.767445 0.000000 13.358115 9.941601 10.356989 9.219876 9.812186 10.994572 5.281850 4.254794 6.689143 2.820573 7.811781 2.178441 9.202792 1.094703 9.663059 10.381804 9.435435 8.194838 8.268081 7.135924 11.552618 7.326164 6.027731 6.134760 11.775779 5.274803 5.341181 4.459687 4.769903 6.979828 6.868604 3.122970 2.606859 7.869035 7.797882 3.078282 2.527821 9.974079 9.350261 1.767380 1.765763 0.000000 6.652218 3.285102 2.381309 3.791679 3.975140 4.952088 5.200516 5.701809 4.447247 6.622543 4.769282 7.481066 4.673733 8.571899 2.958803 2.867532 2.759189 2.160517 1.080988 3.401282 4.142995 2.139715 3.865710 3.388920 4.996324 6.169054 4.833593 6.428404 5.005939 3.429962 5.083559 6.197196 7.399238 4.546450 5.864555 6.966651 8.068471 5.446215 5.120988 9.275784 8.266179 9.219636 0.000000 6.228103 6.243763 4.777882 4.584582 2.521335 3.698742 5.386632 4.658676 5.137601 5.358017 6.438584 5.292629 6.752110 6.427138 4.912983 3.985003 2.668382 2.148157 3.393352 1.082159 4.856465 3.866798 2.151444 3.398679 4.669560 6.432751 5.502680 5.048295 3.564551 4.279212 5.163762 5.312901 6.424740 6.724851 7.273866 4.349009 5.671436 7.828239 6.627422 6.686821 6.387619 7.360073 4.293861 0.000000 2.900990 4.759113 2.615684 3.734160 3.827814 3.375788 8.118789 8.385421 6.796985 9.713290 7.028304 10.262581 6.025385 11.643427 3.458985 2.144812 3.398634 4.700531 5.168781 5.822034 1.081047 6.542498 7.066443 7.380477 2.177819 8.959295 8.330047 8.558715 7.608778 5.995621 6.680729 9.728035 10.507029 7.429350 7.921725 9.622124 10.433090 6.646374 5.696266 12.126349 11.665182 12.347768 4.697462 5.877411 0.000000 8.938041 4.473155 4.639472 5.313313 5.713684 6.914883 4.310346 4.889060 4.278748 5.333200 4.643970 6.358621 5.251571 7.152271 4.694422 5.152546 4.669190 3.403388 2.144548 3.868541 6.493863 1.083897 3.394465 2.152556 7.223032 5.188350 3.501117 5.879723 4.457190 3.540591 5.229808 4.606390 5.986787 4.042279 5.586458 6.046276 7.159622 5.951824 5.951586 7.985646 6.654187 7.685174 2.453247 4.950646 7.098412 0.000000 8.644979 6.951119 6.231682 5.919471 4.831145 6.096576 4.530886 3.615536 4.996711 3.633719 6.350308 3.519350 7.172077 4.339060 6.129424 5.862805 4.629304 3.403945 3.868802 2.143984 6.986847 3.392551 1.083857 2.152431 7.017848 5.496555 4.372132 4.329032 2.740001 4.373728 5.315426 3.304512 4.718259 6.395679 7.055046 2.620098 4.273645 8.195357 7.298785 4.720740 4.069492 5.296466 4.949567 2.475261 7.945141 4.292444 0.000000 9.771071 6.233211 6.185384 6.220223 6.049558 7.374110 3.905324 3.757625 4.570759 3.605034 5.508272 4.304378 6.512991 4.864194 6.047220 6.309129 5.372309 3.889768 3.398851 3.397104 7.631321 2.152698 2.153831 1.083931 8.036382 4.785173 3.169221 4.819597 3.325942 4.029034 5.345158 2.709993 4.409395 5.139580 6.233777 3.955371 5.266844 7.362891 7.001269 5.632821 4.267598 5.511903 4.282629 4.294273 8.436956 2.484217 2.481278 0.000000 C19H23ClN2O2S 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0071,-1.5338,-1.0992;-.6326,3.3651,.6133;-2.2003,1.3594,.6492;-1.0191,1.5168,-1.293;-2.4266,-2.2582,.1732;-3.655,-2.3786,-.315;3.5363,1.2629,-.4956;3.7194,-.1366,-1.0913;2.143,1.8358,-.7679;4.9846,-.8491,-.6093;2.0175,3.3154,-.3987;5.1681,-2.2428,-1.2181;.6241,3.9089,-.6211;6.4163,-2.9647,-.7033;-1.2844,1.9387,-.206;-2.6779,.1027,.3113;-1.9087,-1.0662,.5017;-.5247,-1.0856,1.0352;-.0817,-.169,1.9997;.3581,-2.0831,.5933;-3.9551,-.003,-.1795;1.2167,-.2428,2.4987;1.6513,-2.1536,1.0973;2.0876,-1.2316,2.0488;-4.3932,-1.2962,-.4719;4.3071,1.9337,-.8971;3.699,1.2234,.5892;3.7337,-.0626,-2.1861;2.8465,-.7476,-.8398;1.4109,1.2461,-.2092;1.8877,1.7097,-1.8263;4.9516,-.936,.4851;5.8655,-.2345,-.8371;2.3179,3.4706,.6439;2.7179,3.8986,-1.0106;4.2784,-2.8479,-1.0035;5.2171,-2.1555,-2.3102;.6365,4.9958,-.5188;.2298,3.6611,-1.6081;6.5237,-3.955,-1.1546;6.3748,-3.0961,.3829;7.3223,-2.3942,-.9314;-.7485,.5946,2.3749;.0158,-2.7987,-.1427;-4.5715,.8703,-.3408;1.5426,.4739,3.2436;2.3247,-2.9243,.7405;3.0998,-1.2837,2.4329; 0.2555687 0.1097431 0.0876312 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= 704 RedAO= T EigKep= 1.69D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 8.74D-07 NBFU= 701 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.57165871749 -1856.57165871746 0.000000000032 -1856.57165872 2 1.850642517176e+03 -9.355218417193e+03 3.151380193406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.6519 339.51 0.0033 0.000 98 101 0.17521 99 101 0.67705 -1856.43745487 2 Singlet-A 4.0137 308.90 0.0005 0.000 98 102 0.16064 99 102 0.67170 3 Singlet-A 4.2572 291.23 0.0519 0.000 100 101 0.66964 100 102 0.17437 4 Singlet-A 4.4965 275.73 0.0145 0.000 98 101 0.64442 99 101 -0.16029 100 102 -0.16429 100 103 -0.10113 5 Singlet-A 4.6426 267.06 0.3806 0.000 98 101 0.17049 100 101 -0.16332 100 102 0.64429 6 Singlet-A 4.7370 261.74 0.0057 0.000 97 101 0.13314 98 101 0.10934 98 102 0.62879 99 102 -0.15029 100 103 0.16235 100 104 -0.12569 7 Singlet-A 4.8237 257.03 0.0174 0.000 97 101 0.68011 98 102 -0.14128 8 Singlet-A 5.0292 246.53 0.0069 0.000 97 102 0.68668 9 Singlet-A 5.3835 230.30 0.0095 0.000 92 101 -0.12586 92 102 0.12483 95 101 -0.11862 96 101 0.60591 96 102 0.21604 10 Singlet-A 5.4740 226.50 0.0147 0.000 98 102 -0.12809 98 106 -0.11588 99 103 -0.13089 100 103 0.61861 100 104 0.14800 PT24710.900S 2023-04-27T19:50:39.000 -101.57099 -88.88498 -19.21294 -19.15049 -14.37001 -14.36934 -10.35325 -10.29148 -10.28982 -10.25214 -10.23076 -10.22270 -10.20735 -10.19354 -10.19191 -10.19070 -10.18982 -10.18909 -10.18545 -10.16672 -10.16668 -10.16580 -10.16436 -10.16110 -10.15977 -9.48560 -7.97151 -7.25035 -7.24049 -7.23982 -5.93525 -5.93104 -5.92596 -1.15488 -1.07365 -1.05090 -0.91015 -0.88208 -0.85987 -0.83909 -0.82478 -0.81112 -0.78673 -0.76904 -0.76412 -0.75488 -0.72002 -0.69677 -0.68638 -0.65239 -0.63141 -0.62126 -0.60968 -0.59800 -0.58358 -0.57918 -0.56956 -0.54861 -0.52919 -0.52196 -0.50716 -0.49075 -0.48687 -0.48007 -0.47769 -0.46776 -0.46496 -0.46101 -0.45512 -0.44434 -0.44046 -0.43821 -0.43302 -0.43160 -0.41933 -0.40177 -0.39666 -0.39287 -0.37818 -0.37447 -0.37347 -0.37001 -0.36830 -0.36360 -0.36137 -0.34675 -0.34215 -0.33938 -0.33312 -0.33081 -0.32995 -0.32672 -0.32366 -0.31507 -0.31218 -0.30567 -0.27963 -0.27105 -0.26102 -0.25931 -0.08049 -0.07145 -0.03412 -0.02403 -0.01422 -0.01295 -0.00481 0.00083 0.00195 0.00586 0.00851 0.01462 0.01840 0.02100 0.02521 0.03128 0.03311 0.03907 0.04154 0.04635 0.05026 0.05250 0.05533 0.05739 0.06142 0.06621 0.06918 0.07254 0.07610 0.07676 0.08204 0.08295 0.08504 0.08845 0.09079 0.09243 0.09643 0.09944 0.10052 0.10403 0.10819 0.11011 0.11533 0.11968 0.12135 0.12263 0.12403 0.12665 0.12965 0.13083 0.13298 0.13720 0.14172 0.14301 0.14418 0.14671 0.15030 0.15474 0.15655 0.15994 0.16069 0.16282 0.16661 0.17084 0.17107 0.17368 0.17519 0.17714 0.18045 0.18361 0.18844 0.18987 0.19167 0.19252 0.19735 0.20049 0.20146 0.20495 0.20572 0.20814 0.21057 0.21254 0.21479 0.21549 0.21875 0.22044 0.22305 0.22597 0.22889 0.23148 0.23387 0.23576 0.23718 0.23758 0.23996 0.24229 0.24302 0.24795 0.25116 0.25326 0.25421 0.25838 0.26271 0.26466 0.26773 0.26897 0.27396 0.27635 0.27746 0.27872 0.28372 0.28759 0.29031 0.29169 0.29757 0.29935 0.30189 0.30354 0.30452 0.30686 0.31160 0.31230 0.31743 0.31935 0.32340 0.32566 0.32886 0.33429 0.33731 0.33982 0.34175 0.34462 0.35050 0.35544 0.36014 0.36693 0.36823 0.37162 0.37256 0.37756 0.38610 0.39104 0.39248 0.39669 0.39877 0.40958 0.41531 0.42247 0.42624 0.43383 0.44134 0.44354 0.45302 0.45470 0.45998 0.46656 0.46891 0.47570 0.47846 0.48912 0.49295 0.50148 0.50403 0.50667 0.51810 0.52433 0.53084 0.54164 0.54472 0.55162 0.55393 0.56359 0.56409 0.57299 0.57680 0.57721 0.58056 0.58564 0.59260 0.59862 0.60446 0.60870 0.61889 0.62219 0.62402 0.63199 0.63570 0.64480 0.65031 0.65243 0.65341 0.65881 0.66251 0.66643 0.66880 0.67497 0.68000 0.68240 0.68917 0.69029 0.69854 0.70182 0.70345 0.70803 0.71026 0.71257 0.71715 0.72201 0.72625 0.72983 0.73468 0.74073 0.74376 0.74787 0.74883 0.75505 0.75805 0.76064 0.76742 0.77167 0.77212 0.78515 0.78824 0.79367 0.80094 0.80392 0.80747 0.80914 0.82305 0.82574 0.83360 0.83614 0.83772 0.84395 0.85070 0.85348 0.86204 0.86751 0.87234 0.87840 0.88587 0.89160 0.89329 0.89613 0.90570 0.90650 0.91118 0.91674 0.91987 0.93489 0.93533 0.95325 0.95648 0.96160 0.96959 0.97159 0.98228 0.98259 0.98451 0.98646 1.00042 1.01360 1.01698 1.02189 1.02600 1.03911 1.04147 1.04536 1.06131 1.06339 1.07335 1.08627 1.09303 1.09707 1.10739 1.12152 1.12229 1.12743 1.14157 1.14597 1.15652 1.16429 1.17519 1.17939 1.20178 1.21544 1.22400 1.23606 1.24161 1.24868 1.25797 1.26551 1.26941 1.27908 1.29761 1.30278 1.30891 1.31425 1.32871 1.33535 1.34061 1.35378 1.35668 1.36075 1.38385 1.41697 1.43925 1.45657 1.46158 1.46863 1.47903 1.49450 1.49767 1.50667 1.51710 1.52052 1.52803 1.53689 1.53947 1.54384 1.54928 1.55922 1.56115 1.56525 1.57356 1.57879 1.58577 1.59098 1.59377 1.59415 1.60164 1.60414 1.60742 1.61699 1.62133 1.62985 1.63416 1.64084 1.64938 1.65723 1.65963 1.66639 1.67332 1.67675 1.68703 1.69396 1.69494 1.70097 1.70829 1.71752 1.72820 1.73317 1.74126 1.75010 1.75511 1.75764 1.76831 1.77250 1.77629 1.77961 1.78600 1.79058 1.80209 1.80620 1.81806 1.82382 1.83380 1.84243 1.85085 1.85729 1.86005 1.86308 1.87505 1.88737 1.89814 1.91203 1.92264 1.92570 1.93197 1.94408 1.94668 1.96058 1.97004 1.97167 1.97490 1.98873 1.99456 2.00338 2.01311 2.02237 2.03554 2.05033 2.05205 2.06010 2.07190 2.07878 2.08421 2.08845 2.10396 2.11179 2.13179 2.13602 2.14646 2.16084 2.16941 2.18698 2.19866 2.21200 2.22650 2.23212 2.24456 2.25566 2.26856 2.27299 2.28150 2.29034 2.30717 2.32187 2.33383 2.33940 2.34785 2.35846 2.37456 2.38219 2.40151 2.42239 2.42581 2.43312 2.43565 2.44039 2.45443 2.46128 2.46621 2.47767 2.48156 2.49738 2.51003 2.52205 2.52721 2.53153 2.55217 2.55993 2.57191 2.57709 2.58323 2.59996 2.60878 2.61789 2.62369 2.63094 2.63934 2.64367 2.64512 2.65755 2.66641 2.67798 2.68765 2.69420 2.69553 2.70172 2.71262 2.71977 2.72690 2.73190 2.73493 2.74323 2.74558 2.75947 2.77033 2.77439 2.78366 2.78978 2.80046 2.80470 2.81161 2.81626 2.82320 2.82776 2.83824 2.85857 2.86150 2.87326 2.87920 2.89025 2.90127 2.90703 2.91388 2.92736 2.94004 2.94303 2.95009 2.95700 2.96197 2.97680 2.98974 3.00251 3.00766 3.02876 3.03157 3.04028 3.05410 3.06478 3.09021 3.09729 3.11206 3.14282 3.15529 3.18358 3.18587 3.20492 3.22198 3.24598 3.27113 3.28577 3.30621 3.33746 3.36985 3.38259 3.41417 3.42172 3.44266 3.51433 3.51955 3.53770 3.55574 3.57969 3.59243 3.64691 3.68867 3.70971 3.76260 3.77019 3.79360 3.80859 3.81201 3.82193 3.83506 3.84887 3.85732 3.87782 3.88998 3.98764 4.01618 4.02291 4.03330 4.04514 4.05501 4.06413 4.08217 4.11851 4.14801 4.17025 4.18097 4.19723 4.27639 4.35530 4.40067 4.43665 4.56375 4.60108 4.83796 5.12385 5.14180 5.21425 5.33029 5.55842 5.64078 5.89756 7.99380 9.77497 17.34473 17.47612 17.51043 23.56905 23.71664 23.78568 23.83760 23.87441 23.88057 23.88714 23.89476 23.91640 23.92019 23.93452 23.95361 23.97054 23.97342 23.99638 24.06202 24.09336 24.09485 24.18453 25.81104 26.05119 26.56783 35.53326 35.60948 49.92029 49.97005 189.17487 215.76606 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.560531 0.290648 0.017875 -0.090039 -0.013024 0.170213 -0.394578 0.038667 0.276830 -0.514233 -0.615247 -0.160228 -0.537516 -0.639562 -0.426804 0.000079 -0.629083 0.852850 -0.511475 -0.140847 0.388910 -0.495832 -0.218013 -0.139099 -0.441245 0.136872 0.137976 0.132594 0.163810 0.176540 0.151287 0.127364 0.134643 0.158791 0.150654 0.123601 0.134645 0.197566 0.206896 0.138827 0.129735 0.134623 0.139939 0.144532 0.160637 0.127552 0.134313 0.126824 -0.00000 2.9692 4.3732 0.8496 5.3538 -165.9432 -166.5793 -166.2599 -9.9104 -0.8743 -1.1334 0.3176 -0.3185 0.0009 -9.9104 -0.8743 -1.1334 -30.1471 87.0391 -5.5781 45.6704 52.7676 0.8649 0.8866 11.0752 -19.2391 3.2564 -11372.4157 -4280.9352 -1302.5815 -124.6772 13.5046 -28.9721 -27.2088 34.1085 35.8819 -2748.0249 -2065.9006 -960.8633 -31.7244 -4.1806 20.5492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-04-27T00:00:00.000 0 Electronic spectrum pyridateCONF69 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5716587 RMSD=3.639e-10 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -6.0199026406 -0.6462176957 0.5665129105 0 0.931096173 -3.3136113796 -0.0541529576 0 -1.2517367303 -2.0798764506 -0.4956029017 0 -0.3103596682 -1.5133790956 1.5006009907 0 -2.8442156062 1.2079054653 -0.6338119346 0 -4.0751812517 0.9162911162 -0.2319153847 0 3.8883135707 0.3451773609 0.8927526836 0 3.4781455479 1.7754202141 1.2578478941 0 2.7835121706 -0.6725620726 1.1882914547 0 4.4356683191 2.8439747128 0.7265436475 0 3.2521303675 -2.123704265 1.0623813926 0 4.0266396264 4.2708007838 1.1054993998 0 2.1601087921 -3.1670405134 1.3120947309 0 4.9684034871 5.3370388514 0.5395185296 0 -0.2838378149 -2.1463885568 0.4864960599 0 -2.1918152468 -1.0663728415 -0.3928867406 0 -1.8917191152 0.2702645434 -0.7360379544 0 -0.5637632931 0.7428270785 -1.1980334235 0 0.2860669062 -0.0568552641 -1.9757787548 0 -0.1631554464 2.0508805704 -0.8845934763 0 -3.4627772373 -1.3896405517 0.0115965587 0 1.5112293901 0.4375992148 -2.4169610664 0 1.059004933 2.53966275 -1.3303016073 0 1.9032010386 1.7342292512 -2.0947420709 0 -4.3749634367 -0.3338110624 0.0654215288 0 4.8043220489 0.0786941283 1.4360271483 0 4.1398260875 0.2973349428 -0.1745379345 0 3.4017398035 1.860282344 2.3493006785 0 2.4738463662 1.9685206331 0.8672552464 0 1.9498431999 -0.4867149726 0.505423981 0 2.3881931223 -0.5120329025 2.1979196923 0 4.4900976803 2.7637535095 -0.3674884657 0 5.4512782316 2.6473785964 1.094726334 0 3.6980889933 -2.2915870648 0.0752944435 0 4.0483709141 -2.3085815823 1.7950551024 0 3.0050812309 4.4570032304 0.7515106192 0 3.9874072718 4.3563072483 2.1981103573 0 2.5829104465 -4.1705386683 1.3910016304 0 1.5993282539 -2.9576435297 2.2246433675 0 4.6545875979 6.3446446504 0.8260661251 0 4.9977246434 5.2954010531 -0.5542258599 0 5.9909141173 5.1904769158 0.9019619882 0 -0.008357744 -1.0597077584 -2.2517062238 0 -0.821541051 2.6743227052 -0.293902485 0 -3.727493729 -2.4015568379 0.284752399 0 2.155816677 -0.1942495449 -3.0170500331 0 1.3588457161 3.5490510208 -1.0734406226 0 2.8598847167 2.1153907046 -2.4329406021 Gaussian 16 27-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0199,-.6462,.5665;.9311,-3.3136,-.0542;-1.2517,-2.0799,-.4956;-.3104,-1.5134,1.5006;-2.8442,1.2079,-.6338;-4.0752,.9163,-.2319;3.8883,.3452,.8928;3.4781,1.7754,1.2578;2.7835,-.6726,1.1883;4.4357,2.844,.7265;3.2521,-2.1237,1.0624;4.0266,4.2708,1.1055;2.1601,-3.167,1.3121;4.9684,5.337,.5395;-.2838,-2.1464,.4865;-2.1918,-1.0664,-.3929;-1.8917,.2703,-.736;-.5638,.7428,-1.198;.2861,-.0569,-1.9758;-.1632,2.0509,-.8846;-3.4628,-1.3896,.0116;1.5112,.4376,-2.417;1.059,2.5397,-1.3303;1.9032,1.7342,-2.0947;-4.375,-.3338,.0654;4.8043,.0787,1.436;4.1398,.2973,-.1745;3.4017,1.8603,2.3493;2.4738,1.9685,.8673;1.9498,-.4867,.5054;2.3882,-.512,2.1979;4.4901,2.7638,-.3675;5.4513,2.6474,1.0947;3.6981,-2.2916,.0753;4.0484,-2.3086,1.7951;3.0051,4.457,.7515;3.9874,4.3563,2.1981;2.5829,-4.1705,1.391;1.5993,-2.9576,2.2246;4.6546,6.3446,.8261;4.9977,5.2954,-.5542;5.9909,5.1905,.902;-.0084,-1.0597,-2.2517;-.8215,2.6743,-.2939;-3.7275,-2.4016,.2848;2.1558,-.1943,-3.017;1.3588,3.5491,-1.0734;2.8599,2.1154,-2.4329; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyridate CONF69 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1348 A 1198 A 1198 1734 1348 100 100 2496.6815638730 48 48 48 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 -0.0575159794 0.000000 7.471051 0.000000 5.091058 2.545926 0.000000 5.850074 2.683153 2.278583 0.000000 3.868274 5.918876 3.655763 4.287369 0.000000 2.619325 6.556408 4.125335 4.804039 1.327342 0.000000 9.963034 4.798802 5.850516 4.631692 6.957129 8.062772 0.000000 9.826250 5.840124 6.348991 5.022738 6.623647 7.746628 1.532034 0.000000 8.825385 3.456914 4.593394 3.221266 6.207056 7.182139 1.530922 2.545579 0.000000 11.023884 7.127930 7.621321 6.489259 7.584458 8.778905 2.563437 1.530014 3.912654 0.000000 9.402098 2.837204 4.765926 3.640861 7.151373 8.037803 2.555167 3.910558 1.530121 5.117752 0.000000 11.198240 8.273481 8.411652 7.240332 7.721087 8.870226 3.933817 2.559488 5.097946 1.531909 6.441383 0.000000 8.592033 1.843526 4.011282 2.978816 6.926036 7.611597 3.936777 5.115475 2.574176 6.453940 1.530823 7.671252 0.000000 12.511713 9.564834 9.735104 8.701566 8.914228 10.095769 5.119575 3.927085 6.427282 2.556199 7.673439 1.531051 8.989035 0.000000 5.929532 1.769400 1.380496 1.195748 4.365995 4.926500 4.876453 5.488906 3.474668 6.872779 3.582629 7.755237 2.774206 9.142786 0.000000 3.968782 3.862305 1.386177 2.706471 2.378237 2.739331 6.372857 6.553561 5.235370 7.776084 5.733437 8.330652 5.124355 9.651000 2.362229 0.000000 4.424757 4.612745 2.447560 3.268736 1.340474 2.332166 6.005610 5.922543 5.142932 6.985625 5.951856 7.377162 5.694491 8.623255 3.149616 1.412236 0.000000 5.900214 4.471886 2.989042 3.526657 2.394808 3.646029 4.934623 4.840933 4.347658 5.754401 5.280864 6.230944 5.385841 7.398023 3.356123 2.563595 1.483314 0.000000 6.824650 3.836036 2.940812 3.816072 3.633065 4.796724 4.622368 4.899280 4.077704 5.739038 4.722268 6.497289 4.898510 7.572654 3.279289 3.108790 2.527195 1.402352 0.000000 6.609201 5.537580 4.289461 4.291243 2.821628 4.125194 4.741601 4.233793 4.516286 4.936997 5.734287 5.142266 6.119616 6.257781 4.417184 3.751600 2.486080 1.403473 2.415582 0.000000 2.720202 4.797094 2.371155 3.488579 2.747074 2.398261 7.604247 7.729629 6.396479 8.989999 6.836153 9.451380 6.038816 10.798691 3.302098 1.372390 2.404676 3.796697 4.447450 4.850551 0.000000 8.172743 4.471129 4.202771 4.740443 4.768951 6.017604 4.075939 4.377527 3.981081 4.921850 4.657986 5.781734 5.226885 6.685606 4.281276 4.480106 3.799153 2.425808 1.392893 2.784671 5.829017 0.000000 7.991162 5.992139 5.232245 5.129943 4.182560 5.495603 4.214585 3.624200 4.431210 3.965485 5.681701 4.211511 6.384446 5.157997 5.202217 4.944701 3.769627 2.424766 2.784956 1.389691 6.138944 2.409151 0.000000 8.690476 5.530794 5.201757 5.326660 4.994927 6.315077 3.846461 3.704323 4.164841 3.950263 5.164367 4.602687 5.974528 5.414336 5.148313 5.244887 4.288437 2.805865 2.416042 2.415483 6.556596 1.392378 1.394905 0.000000 1.747717 6.086688 3.621883 4.469018 2.282325 1.319482 8.332302 8.218398 7.253920 9.389496 7.897481 9.636968 7.231082 10.939918 4.494447 2.347941 2.678385 4.157008 5.095921 4.932404 1.396337 6.434638 6.303404 6.954024 0.000000 10.883262 5.360061 6.713156 5.357129 8.003717 9.073543 1.097831 2.160873 2.170122 2.878550 2.720196 4.276423 4.188319 5.336744 5.634002 7.321342 7.042126 6.016285 5.663340 5.826717 8.516451 5.081219 5.266530 4.860415 9.290210 0.000000 10.230324 4.832119 5.901116 5.088116 7.058109 8.238492 1.097569 2.162010 2.153507 2.717507 2.859966 4.176091 4.258081 5.157037 5.096818 6.480514 6.057685 4.834228 4.268651 4.700505 7.789744 3.457984 3.981869 3.279381 8.541520 1.755927 0.000000 9.911015 6.216900 6.728534 5.087393 6.952447 7.966062 2.157274 1.097410 2.854023 2.161018 4.189355 2.783548 5.281233 4.221088 5.753863 6.882787 6.329943 5.436681 5.664728 4.816936 7.946600 5.321213 4.414684 4.691591 8.396860 2.444455 3.058977 0.000000 8.892192 5.579426 5.668057 4.502950 5.577950 6.723476 2.153279 1.094745 2.678484 2.152897 4.170144 2.787189 5.164330 4.204419 4.968126 5.706745 4.951039 3.872314 4.119632 3.166944 6.874074 3.749190 2.675301 3.025551 7.269791 3.053860 2.579473 1.751902 0.000000 7.971576 3.056520 3.713534 2.674497 5.210815 6.230009 2.144699 2.831803 1.093550 4.161936 2.164691 5.225622 2.806969 6.559648 2.782841 4.277417 4.107535 3.275936 3.018161 3.582779 5.509592 3.096300 3.649992 3.419888 6.341937 3.055120 2.423450 3.319078 2.536471 0.000000 8.565954 3.878634 4.791898 2.961610 6.193141 7.051200 2.165325 2.702623 1.096082 4.197605 2.152515 5.172368 2.808162 6.604500 3.569291 5.291129 5.247642 4.671319 4.695304 4.751820 6.307461 4.792493 4.850560 4.869071 7.093631 2.601368 3.058079 2.584197 2.816230 1.748523 0.000000 11.088750 7.049754 7.513044 6.695372 7.502249 8.763304 2.792823 2.154662 4.140187 1.098319 5.240643 2.157702 6.589701 2.770061 6.901394 7.701849 6.861552 5.505948 5.311902 4.735858 8.980123 4.299417 3.570661 3.276486 9.400618 3.249761 2.498628 3.062960 2.494445 4.216683 4.661555 0.000000 11.946329 7.568710 8.355028 7.118505 8.595065 9.772925 2.789943 2.163371 4.260016 1.098031 5.253621 2.159910 6.684797 2.788494 7.499447 8.626808 7.932338 6.713031 6.589407 5.982924 9.845358 5.721806 5.018409 4.857510 10.319980 2.670801 2.975507 2.528653 3.062302 4.736018 4.536674 1.753706 0.000000 9.868531 2.952548 4.987135 4.324901 7.453256 8.414784 2.767119 4.241150 2.167131 5.228972 1.096086 6.650880 2.159045 7.747589 4.005735 6.034179 6.202201 5.384461 4.565394 5.889620 7.217726 4.294432 5.681676 4.913031 8.307055 2.948487 2.638194 4.743095 4.502720 2.549301 3.064013 5.136127 5.339129 0.000000 10.278273 3.761257 5.778457 4.440448 8.110045 8.972208 2.807526 4.158464 2.155131 5.276415 1.097720 6.615454 2.129727 7.802458 4.528429 6.728306 6.952809 6.288200 5.783113 6.627396 7.774479 5.632022 6.496894 6.006380 8.822920 2.529713 3.267792 4.254967 4.651187 3.063685 2.479128 5.531754 5.198091 1.755153 0.000000 10.369543 8.082881 7.899784 6.870135 6.833010 7.977085 4.207988 2.769667 5.152893 2.156169 6.592677 1.097069 7.691182 2.161952 7.381870 7.669750 6.612128 5.507493 5.933470 4.301626 8.750081 5.331643 3.434727 4.090085 8.825400 4.782826 4.409995 3.074611 2.547185 5.061071 5.211907 2.514861 3.062094 6.817697 6.924635 0.000000 11.306353 8.558118 8.725204 7.308251 8.037617 9.096377 4.219353 2.793639 5.268645 2.157220 6.619748 1.096654 7.792612 2.162201 7.966066 8.619833 7.737512 6.730838 7.113176 5.660850 9.659296 6.541148 4.932082 5.444978 9.822159 4.421097 4.704035 2.568269 3.124671 5.520119 5.124278 3.061245 2.506155 6.984594 6.677343 1.751501 0.000000 9.333221 2.356117 4.757590 3.929825 7.904507 8.534628 4.726946 6.014450 3.509583 7.285438 2.178389 8.568668 1.091786 9.839189 3.624025 5.967923 6.653371 6.383245 5.790776 7.171141 6.796064 6.073221 7.399634 6.890479 8.055411 4.795068 4.983653 6.161138 6.162325 3.841299 3.751493 7.403652 7.402656 2.550523 2.403688 8.661504 8.679351 0.000000 8.132943 2.401283 4.037176 2.501409 6.728124 7.296719 4.233440 5.183294 2.774512 6.629321 2.185878 7.706798 1.091360 9.109998 2.688049 4.980074 5.601110 5.485177 5.270937 6.152968 5.742919 5.751515 6.568863 6.384599 6.873056 4.484779 4.775467 5.145545 5.184050 3.030522 2.569831 6.914483 6.894237 3.077032 2.569754 7.689164 7.693991 1.770171 0.000000 12.762612 10.388507 10.373236 9.319562 9.205943 10.334177 6.048573 4.737960 7.271404 3.508920 8.586947 2.184772 9.845344 1.093554 9.828581 10.162788 9.066002 7.918871 8.240965 6.676332 11.241625 7.435799 5.661804 6.112052 11.256693 6.297349 6.151109 4.898916 4.889559 7.354314 7.350684 3.778149 3.791658 8.721413 8.728388 2.507911 2.506216 10.732198 9.890561 0.000000 12.567697 9.534287 9.667157 8.874546 8.843641 10.079589 5.275344 4.240636 6.599673 2.822369 7.791254 2.178876 9.118560 1.094929 9.184674 9.601442 8.529331 7.215994 7.270982 6.104977 10.797686 6.262880 4.869281 4.962984 10.950766 5.586819 5.085353 4.772596 4.411202 6.621579 6.936155 2.588783 3.152265 7.723195 8.015045 2.525567 3.078635 9.960886 9.347939 1.767445 0.000000 13.358115 9.941601 10.356989 9.219876 9.812186 10.994572 5.281850 4.254794 6.689143 2.820573 7.811781 2.178441 9.202792 1.094703 9.663059 10.381804 9.435435 8.194838 8.268081 7.135924 11.552618 7.326164 6.027731 6.134760 11.775779 5.274803 5.341181 4.459687 4.769903 6.979828 6.868604 3.122970 2.606859 7.869035 7.797882 3.078282 2.527821 9.974079 9.350261 1.767380 1.765763 0.000000 6.652218 3.285102 2.381309 3.791679 3.975140 4.952088 5.200516 5.701809 4.447247 6.622543 4.769282 7.481066 4.673733 8.571899 2.958803 2.867532 2.759189 2.160517 1.080988 3.401282 4.142995 2.139715 3.865710 3.388920 4.996324 6.169054 4.833593 6.428404 5.005939 3.429962 5.083559 6.197196 7.399238 4.546450 5.864555 6.966651 8.068471 5.446215 5.120988 9.275784 8.266179 9.219636 0.000000 6.228103 6.243763 4.777882 4.584582 2.521335 3.698742 5.386632 4.658676 5.137601 5.358017 6.438584 5.292629 6.752110 6.427138 4.912983 3.985003 2.668382 2.148157 3.393352 1.082159 4.856465 3.866798 2.151444 3.398679 4.669560 6.432751 5.502680 5.048295 3.564551 4.279212 5.163762 5.312901 6.424740 6.724851 7.273866 4.349009 5.671436 7.828239 6.627422 6.686821 6.387619 7.360073 4.293861 0.000000 2.900990 4.759113 2.615684 3.734160 3.827814 3.375788 8.118789 8.385421 6.796985 9.713290 7.028304 10.262581 6.025385 11.643427 3.458985 2.144812 3.398634 4.700531 5.168781 5.822034 1.081047 6.542498 7.066443 7.380477 2.177819 8.959295 8.330047 8.558715 7.608778 5.995621 6.680729 9.728035 10.507029 7.429350 7.921725 9.622124 10.433090 6.646374 5.696266 12.126349 11.665182 12.347768 4.697462 5.877411 0.000000 8.938041 4.473155 4.639472 5.313313 5.713684 6.914883 4.310346 4.889060 4.278748 5.333200 4.643970 6.358621 5.251571 7.152271 4.694422 5.152546 4.669190 3.403388 2.144548 3.868541 6.493863 1.083897 3.394465 2.152556 7.223032 5.188350 3.501117 5.879723 4.457190 3.540591 5.229808 4.606390 5.986787 4.042279 5.586458 6.046276 7.159622 5.951824 5.951586 7.985646 6.654187 7.685174 2.453247 4.950646 7.098412 0.000000 8.644979 6.951119 6.231682 5.919471 4.831145 6.096576 4.530886 3.615536 4.996711 3.633719 6.350308 3.519350 7.172077 4.339060 6.129424 5.862805 4.629304 3.403945 3.868802 2.143984 6.986847 3.392551 1.083857 2.152431 7.017848 5.496555 4.372132 4.329032 2.740001 4.373728 5.315426 3.304512 4.718259 6.395679 7.055046 2.620098 4.273645 8.195357 7.298785 4.720740 4.069492 5.296466 4.949567 2.475261 7.945141 4.292444 0.000000 9.771071 6.233211 6.185384 6.220223 6.049558 7.374110 3.905324 3.757625 4.570759 3.605034 5.508272 4.304378 6.512991 4.864194 6.047220 6.309129 5.372309 3.889768 3.398851 3.397104 7.631321 2.152698 2.153831 1.083931 8.036382 4.785173 3.169221 4.819597 3.325942 4.029034 5.345158 2.709993 4.409395 5.139580 6.233777 3.955371 5.266844 7.362891 7.001269 5.632821 4.267598 5.511903 4.282629 4.294273 8.436956 2.484217 2.481278 0.000000 C19H23ClN2O2S 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0071,-1.5338,-1.0992;-.6326,3.3651,.6133;-2.2003,1.3594,.6492;-1.0191,1.5168,-1.293;-2.4266,-2.2582,.1732;-3.655,-2.3786,-.315;3.5363,1.2629,-.4956;3.7194,-.1366,-1.0913;2.143,1.8358,-.7679;4.9846,-.8491,-.6093;2.0175,3.3154,-.3987;5.1681,-2.2428,-1.2181;.6241,3.9089,-.6211;6.4163,-2.9647,-.7033;-1.2844,1.9387,-.206;-2.6779,.1027,.3113;-1.9087,-1.0662,.5017;-.5247,-1.0856,1.0352;-.0817,-.169,1.9997;.3581,-2.0831,.5933;-3.9551,-.003,-.1795;1.2167,-.2428,2.4987;1.6513,-2.1536,1.0973;2.0876,-1.2316,2.0488;-4.3932,-1.2962,-.4719;4.3071,1.9337,-.8971;3.699,1.2234,.5892;3.7337,-.0626,-2.1861;2.8465,-.7476,-.8398;1.4109,1.2461,-.2092;1.8877,1.7097,-1.8263;4.9516,-.936,.4851;5.8655,-.2345,-.8371;2.3179,3.4706,.6439;2.7179,3.8986,-1.0106;4.2784,-2.8479,-1.0035;5.2171,-2.1555,-2.3102;.6365,4.9958,-.5188;.2298,3.6611,-1.6081;6.5237,-3.955,-1.1546;6.3748,-3.0961,.3829;7.3223,-2.3942,-.9314;-.7485,.5946,2.3749;.0158,-2.7987,-.1427;-4.5715,.8703,-.3408;1.5426,.4739,3.2436;2.3247,-2.9243,.7405;3.0998,-1.2837,2.4329; 0.2555687 0.1097431 0.0876312 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= 1198 RedAO= T EigKep= 1.27D-06 NBF= 1198 NBsUse= 1194 1.00D-06 EigRej= 9.14D-07 NBFU= 1194 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= 1308 1308 1308 1308 1308 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.57729333682 -1856.65210961501 -0.074816278195 -1856.65173947885 0.000370136169 -1856.65269537478 -0.000955895930 -1856.65271652692 -0.000021152142 -1856.65272816217 -0.000011635256 -1856.65272999233 -0.000001830153 -1856.65273006799 -0.000000075665 -1856.65273008824 -0.000000020249 -1856.65273008926 -0.000000001020 -1856.65273008934 -0.000000000084 -1856.65273008943 -0.000000000087 -1856.65273009 12 1.850307541513e+03 -9.355438560443e+03 3.151854240947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320963410 LenY= 11319144958 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. PT22166.600S 2023-04-27T21:32:03.000 -101.56867 -88.88349 -19.21103 -19.14741 -14.36785 -14.36689 -10.34870 -10.28800 -10.28603 -10.24877 -10.22694 -10.22031 -10.20544 -10.19168 -10.19006 -10.18893 -10.18806 -10.18737 -10.18407 -10.16555 -10.16542 -10.16469 -10.16323 -10.15999 -10.15844 -9.48345 -7.96894 -7.24741 -7.23875 -7.23811 -5.93233 -5.92856 -5.92413 -1.14938 -1.06816 -1.04543 -0.90601 -0.87926 -0.85603 -0.83630 -0.82150 -0.80968 -0.78491 -0.76670 -0.76207 -0.75291 -0.71760 -0.69387 -0.68354 -0.65067 -0.62919 -0.61903 -0.60766 -0.59605 -0.58268 -0.57841 -0.56601 -0.54638 -0.52698 -0.51966 -0.50474 -0.48950 -0.48489 -0.47802 -0.47542 -0.46657 -0.46310 -0.45880 -0.45306 -0.44216 -0.43923 -0.43662 -0.43195 -0.43076 -0.41795 -0.40081 -0.39590 -0.39205 -0.37646 -0.37359 -0.37198 -0.36889 -0.36736 -0.36250 -0.36006 -0.34577 -0.34159 -0.33779 -0.33221 -0.33019 -0.32953 -0.32528 -0.32259 -0.31395 -0.31067 -0.30431 -0.27898 -0.27052 -0.25997 -0.25819 -0.07909 -0.07044 -0.03407 -0.02405 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0.31707 0.32060 0.32186 0.32378 0.32606 0.32945 0.33273 0.33744 0.33812 0.34357 0.34403 0.34539 0.35038 0.35432 0.35490 0.35831 0.36238 0.36446 0.37072 0.37242 0.37424 0.37781 0.38054 0.38538 0.39165 0.39309 0.39593 0.40070 0.40318 0.40539 0.40792 0.41018 0.41578 0.41724 0.42117 0.42393 0.42778 0.42940 0.43285 0.43647 0.44014 0.44605 0.44950 0.45040 0.45191 0.45763 0.46120 0.46573 0.47068 0.47689 0.47782 0.48046 0.48270 0.48688 0.48865 0.49271 0.49535 0.49906 0.50515 0.51017 0.51164 0.51233 0.51890 0.52061 0.52639 0.52867 0.53296 0.53894 0.53940 0.54374 0.54700 0.55098 0.55616 0.56013 0.56424 0.56459 0.56618 0.56815 0.57692 0.57923 0.58253 0.58727 0.58785 0.58885 0.59068 0.59329 0.59798 0.60071 0.60198 0.60442 0.60994 0.61148 0.61287 0.61670 0.61906 0.62259 0.62739 0.62878 0.63196 0.63745 0.63954 0.64487 0.64594 0.64855 0.65032 0.65298 0.65641 0.65859 0.66174 0.66667 0.66835 0.66964 0.67387 0.67607 0.67712 0.68452 0.68617 0.68732 0.69571 0.69657 0.69842 0.70277 0.70697 0.70929 0.71650 0.72175 0.72345 0.72737 0.73259 0.73484 0.73898 0.74104 0.74195 0.74776 0.75231 0.75545 0.76037 0.76508 0.76746 0.77134 0.77632 0.78192 0.78370 0.78449 0.79136 0.79615 0.79705 0.80460 0.80943 0.81197 0.81713 0.82665 0.82755 0.83303 0.83766 0.84229 0.84881 0.84997 0.86076 0.86408 0.86998 0.87215 0.87697 0.88096 0.89134 0.89316 0.89668 0.90583 0.91255 0.92074 0.92535 0.92716 0.92827 0.94067 0.94275 0.94610 0.94957 0.95281 0.95791 0.96047 0.96761 0.97072 0.97919 0.98406 0.98581 0.99218 0.99733 1.00635 1.00780 1.01982 1.02129 1.02282 1.03351 1.03997 1.04405 1.05164 1.05792 1.06216 1.06691 1.07022 1.07121 1.07760 1.08139 1.08322 1.09179 1.09902 1.10232 1.10443 1.10995 1.11320 1.11627 1.11764 1.12300 1.12601 1.12970 1.13228 1.13472 1.14122 1.14326 1.14880 1.15014 1.15559 1.15846 1.16487 1.16707 1.16899 1.17043 1.17670 1.18199 1.18230 1.18632 1.19029 1.19412 1.20183 1.20303 1.20717 1.21106 1.21427 1.21941 1.22011 1.22631 1.22770 1.23136 1.23214 1.23962 1.24510 1.24712 1.25086 1.25343 1.25976 1.26196 1.26421 1.27001 1.27325 1.28010 1.28137 1.28611 1.29039 1.29339 1.30014 1.30734 1.30873 1.31033 1.31623 1.32110 1.32182 1.32317 1.33104 1.33601 1.34015 1.34422 1.34553 1.35058 1.35421 1.35810 1.35985 1.36334 1.37118 1.37677 1.37929 1.38304 1.38406 1.38995 1.39437 1.39681 1.40509 1.41215 1.41362 1.41877 1.41919 1.42411 1.43124 1.43626 1.43778 1.44089 1.44646 1.45271 1.45684 1.46022 1.46362 1.46659 1.47115 1.47552 1.48105 1.48601 1.48915 1.49249 1.49516 1.50676 1.50914 1.51528 1.51893 1.52349 1.52652 1.52790 1.53868 1.54069 1.54389 1.55089 1.55697 1.56723 1.57238 1.57638 1.58256 1.58905 1.59267 1.59719 1.60319 1.61307 1.61375 1.62055 1.62549 1.62714 1.63505 1.64206 1.64825 1.65642 1.66504 1.66863 1.67034 1.68275 1.68313 1.68585 1.69149 1.69732 1.70129 1.70664 1.71826 1.72301 1.72675 1.73292 1.73864 1.74670 1.75211 1.76101 1.76550 1.76938 1.77597 1.78219 1.79248 1.79905 1.80572 1.81510 1.82441 1.83796 1.84367 1.84922 1.85493 1.86397 1.86759 1.87146 1.87520 1.89023 1.89370 1.89584 1.90703 1.90908 1.91843 1.92148 1.93086 1.93318 1.93592 1.94448 1.95700 1.96991 1.97203 1.97477 1.98677 1.99241 1.99629 2.00418 2.01221 2.02430 2.03164 2.03696 2.04061 2.04798 2.05169 2.05799 2.06352 2.06802 2.06872 2.07730 2.08681 2.09073 2.10708 2.11498 2.11892 2.12860 2.13004 2.14364 2.14743 2.15287 2.15535 2.15648 2.17288 2.18486 2.18957 2.19509 2.20024 2.20175 2.21446 2.21933 2.22561 2.23592 2.23856 2.24639 2.24858 2.25867 2.27095 2.27919 2.28890 2.29777 2.30867 2.30988 2.32813 2.33449 2.34237 2.35263 2.36426 2.36928 2.38479 2.38736 2.40059 2.40298 2.40874 2.42273 2.43201 2.43263 2.44818 2.45302 2.46597 2.48796 2.49441 2.50158 2.51535 2.52762 2.53511 2.54010 2.56120 2.57506 2.58250 2.59653 2.61561 2.64501 2.66336 2.67069 2.67605 2.68870 2.69786 2.71927 2.72701 2.73779 2.74369 2.75808 2.76180 2.77603 2.78360 2.79825 2.81233 2.82270 2.83105 2.83288 2.83710 2.83872 2.84829 2.85699 2.86570 2.86931 2.87160 2.87354 2.88179 2.89205 2.89537 2.89833 2.90745 2.91725 2.91929 2.92863 2.93276 2.94023 2.94707 2.95093 2.95544 2.96676 2.97456 2.98028 2.98631 2.99463 2.99756 3.00995 3.01542 3.01945 3.02463 3.03709 3.03794 3.04666 3.05820 3.05957 3.06562 3.07323 3.07808 3.09008 3.09202 3.10011 3.10362 3.10540 3.10683 3.11751 3.13192 3.13939 3.14441 3.15063 3.16253 3.16906 3.17228 3.17701 3.18544 3.19231 3.19922 3.20670 3.20951 3.21955 3.22182 3.22330 3.22646 3.23124 3.23744 3.24121 3.24681 3.25642 3.26167 3.26342 3.26711 3.27409 3.27704 3.28083 3.28327 3.29709 3.30005 3.30670 3.30754 3.31609 3.32282 3.32695 3.33170 3.33778 3.34254 3.35327 3.35573 3.36281 3.36913 3.37371 3.37506 3.37829 3.40122 3.40679 3.41665 3.42014 3.42426 3.42624 3.43969 3.44928 3.45075 3.46255 3.47247 3.47807 3.48746 3.49714 3.50414 3.51088 3.52076 3.54851 3.55620 3.56376 3.57599 3.57801 3.59040 3.59215 3.60163 3.60826 3.61524 3.62118 3.62926 3.63958 3.64275 3.64581 3.66360 3.67443 3.68554 3.68672 3.69377 3.69657 3.71033 3.71999 3.72712 3.73347 3.74389 3.75150 3.76115 3.76547 3.76923 3.78526 3.78949 3.80212 3.80473 3.81694 3.82263 3.83549 3.84925 3.85684 3.86454 3.87642 3.88616 3.89914 3.90960 3.91636 3.92824 3.93147 3.94194 3.94684 3.96978 3.97707 4.00038 4.01139 4.01579 4.04252 4.05480 4.06062 4.07126 4.08907 4.09715 4.12126 4.12717 4.15525 4.15897 4.18212 4.19229 4.19736 4.20075 4.21314 4.21661 4.22440 4.23152 4.23744 4.24243 4.25609 4.26618 4.27444 4.28608 4.29323 4.29900 4.30009 4.30572 4.31882 4.32667 4.32995 4.33576 4.34249 4.34449 4.34982 4.35625 4.35739 4.36751 4.37906 4.38390 4.38649 4.39865 4.40306 4.42028 4.42393 4.42730 4.43954 4.45183 4.45614 4.46605 4.47182 4.48084 4.48349 4.48390 4.49238 4.50577 4.51274 4.51533 4.51837 4.52581 4.53702 4.55275 4.56227 4.56703 4.57671 4.58018 4.58919 4.59217 4.59504 4.61753 4.62325 4.62945 4.63294 4.64196 4.64910 4.65269 4.66441 4.66701 4.67878 4.68433 4.69560 4.70049 4.70500 4.72280 4.73695 4.76444 4.76932 4.79377 4.80519 4.81839 4.82193 4.82866 4.83721 4.84996 4.85918 4.86905 4.87662 4.89155 4.90482 4.90645 4.93517 4.95388 4.96635 4.98177 5.01812 5.06767 5.08911 5.10166 5.12433 5.13472 5.15255 5.15324 5.17596 5.23466 5.24801 5.26081 5.27405 5.29299 5.31553 5.34101 5.35179 5.36810 5.39374 5.41914 5.42264 5.42958 5.45767 5.47670 5.48839 5.50898 5.52472 5.55169 5.55842 5.56777 5.58075 5.58725 5.60864 5.61639 5.62326 5.64126 5.70038 5.72442 5.72719 5.77156 5.78834 5.79255 5.80233 5.82539 5.82916 5.85409 5.85795 5.87858 5.88562 5.89802 5.91089 5.92354 5.96045 5.96146 5.97872 5.98392 6.01783 6.08178 6.11605 6.26085 6.32395 6.37176 6.47681 6.63846 6.66671 6.82142 6.90885 7.05433 7.09238 7.12444 7.12901 7.14435 7.15459 7.16242 7.17076 7.17683 7.18497 7.19084 7.19586 7.20306 7.21155 7.22408 7.24077 7.25134 7.26624 7.28376 7.29748 7.31667 7.32204 7.33845 7.34378 7.35446 7.35496 7.36532 7.37328 7.38435 7.39949 7.40245 7.40950 7.41392 7.42521 7.45529 7.45841 7.47989 7.49117 7.50581 7.53206 7.55194 7.58506 7.59595 7.61586 7.63587 7.64646 7.66817 7.66971 7.68250 7.69479 7.72768 7.75256 7.77884 7.79650 7.80379 7.82880 7.84742 7.86499 7.89906 7.90043 7.91664 7.95463 7.96774 7.97061 7.97418 7.98360 8.01191 8.01794 8.03626 8.05733 8.06723 8.09369 8.09935 8.13830 8.17057 8.19320 8.20482 8.23018 8.25807 8.26656 8.28519 8.32015 8.32858 8.33736 8.37838 8.42239 8.43838 8.45689 8.47296 8.51641 8.54754 8.59792 8.67850 8.74142 8.78660 8.83357 9.38117 10.03623 10.15163 10.24871 10.41781 10.46199 10.58068 10.85202 10.88770 10.97489 11.35150 11.95770 14.41635 14.42841 14.42976 14.45383 14.61709 14.69736 14.77347 14.86020 15.09457 15.18198 17.53156 17.93120 17.96513 24.02097 24.19002 24.26580 24.34480 24.34910 24.41231 24.46590 24.51635 24.54942 24.55025 24.93937 24.97823 24.98972 25.07360 25.22386 25.36221 25.41126 25.62715 25.79553 25.99628 26.90908 28.23425 36.12620 36.29706 50.23074 50.49177 189.51013 216.05179 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.319681 -0.365074 -0.518125 -0.582740 -0.464376 -0.756234 -0.375764 -0.132132 -0.568240 -0.460337 0.085939 -0.098674 -0.600526 -0.569003 0.746215 0.483065 0.786653 0.750900 -0.421987 -0.396093 0.371739 -0.204208 -0.093506 -0.202670 0.094613 0.140338 0.162779 0.146536 0.244688 0.397036 0.167418 0.154052 0.142869 0.162084 0.142249 0.150577 0.141521 0.161803 0.200031 0.137943 0.146025 0.145705 0.135273 0.161814 0.165063 0.134379 0.138041 0.132024 -0.00000 2.9069 4.2737 0.8931 5.2453 -165.6494 -165.6217 -165.6475 -9.3659 -1.0424 -0.9140 -0.0099 0.0178 -0.0080 -9.3659 -1.0424 -0.9140 -32.6696 85.6521 -5.8849 42.3326 51.0334 0.7301 -0.2602 10.9662 -18.4955 2.4985 -11353.3138 -4265.2735 -1299.8756 -107.2089 13.0176 -20.6838 -24.7335 33.8616 35.3960 -2734.1803 -2060.7862 -957.1715 -28.0671 -3.2338 20.9240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-04-27T00:00:00.000 0 Single Point pyridate CONF69 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.6527301 RMSD=5.296e-09 Dipole=1.7131353,-1.1504746,-0.0139301 Quadrupole=-4.9488501,4.7706388,0.1782113,5.0655785,-0.2466149,-0.4343655 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -6.0199026406 -0.6462176957 0.5665129105 0 0.931096173 -3.3136113796 -0.0541529576 0 -1.2517367303 -2.0798764506 -0.4956029017 0 -0.3103596682 -1.5133790956 1.5006009907 0 -2.8442156062 1.2079054653 -0.6338119346 0 -4.0751812517 0.9162911162 -0.2319153847 0 3.8883135707 0.3451773609 0.8927526836 0 3.4781455479 1.7754202141 1.2578478941 0 2.7835121706 -0.6725620726 1.1882914547 0 4.4356683191 2.8439747128 0.7265436475 0 3.2521303675 -2.123704265 1.0623813926 0 4.0266396264 4.2708007838 1.1054993998 0 2.1601087921 -3.1670405134 1.3120947309 0 4.9684034871 5.3370388514 0.5395185296 0 -0.2838378149 -2.1463885568 0.4864960599 0 -2.1918152468 -1.0663728415 -0.3928867406 0 -1.8917191152 0.2702645434 -0.7360379544 0 -0.5637632931 0.7428270785 -1.1980334235 0 0.2860669062 -0.0568552641 -1.9757787548 0 -0.1631554464 2.0508805704 -0.8845934763 0 -3.4627772373 -1.3896405517 0.0115965587 0 1.5112293901 0.4375992148 -2.4169610664 0 1.059004933 2.53966275 -1.3303016073 0 1.9032010386 1.7342292512 -2.0947420709 0 -4.3749634367 -0.3338110624 0.0654215288 0 4.8043220489 0.0786941283 1.4360271483 0 4.1398260875 0.2973349428 -0.1745379345 0 3.4017398035 1.860282344 2.3493006785 0 2.4738463662 1.9685206331 0.8672552464 0 1.9498431999 -0.4867149726 0.505423981 0 2.3881931223 -0.5120329025 2.1979196923 0 4.4900976803 2.7637535095 -0.3674884657 0 5.4512782316 2.6473785964 1.094726334 0 3.6980889933 -2.2915870648 0.0752944435 0 4.0483709141 -2.3085815823 1.7950551024 0 3.0050812309 4.4570032304 0.7515106192 0 3.9874072718 4.3563072483 2.1981103573 0 2.5829104465 -4.1705386683 1.3910016304 0 1.5993282539 -2.9576435297 2.2246433675 0 4.6545875979 6.3446446504 0.8260661251 0 4.9977246434 5.2954010531 -0.5542258599 0 5.9909141173 5.1904769158 0.9019619882 0 -0.008357744 -1.0597077584 -2.2517062238 0 -0.821541051 2.6743227052 -0.293902485 0 -3.727493729 -2.4015568379 0.284752399 0 2.155816677 -0.1942495449 -3.0170500331 0 1.3588457161 3.5490510208 -1.0734406226 0 2.8598847167 2.1153907046 -2.4329406021