Gaussian 16 GINC-BELVIS4 ALCAMI Optimization prosulfocarb CONF5 gas EM64L-G16RevC.01 13-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 68 68 508 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H21NOS)] C1[X(C14H21NOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 230.22089999999992 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;3;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1397,-1.4703,-.0253;-.3842,.4375,-1.8355;-2.0375,.3693,-.288;-2.7592,1.4706,-.9085;-2.6471,-.2428,.8762;-2.5322,2.8104,-.2156;-3.5804,-1.4011,.5417;-.8864,-.059,-.8527;-1.0827,3.2721,-.2206;-4.2307,-1.9794,1.7893;1.4422,-1.5541,-.922;2.5262,-.7506,-.2695;2.6721,.6076,-.5409;3.3999,-1.3509,.6309;3.6675,1.3443,.0811;4.3973,-.6151,1.2528;4.5324,.7377,.9808;-3.8247,1.2245,-.8943;-2.465,1.5355,-1.9546;-3.2033,.537,1.403;-1.8724,-.5678,1.5748;-3.1596,3.55,-.7206;-2.9012,2.7627,.8137;-4.351,-1.0566,-.1535;-3.0174,-2.1779,.0198;-.4412,2.5915,.3393;-.6881,3.335,-1.2344;-.9911,4.2567,.2381;-4.8955,-2.8058,1.541;-3.4826,-2.3593,2.4867;-4.8228,-1.2303,2.3178;1.6985,-2.6139,-.9379;1.2588,-1.2402,-1.9485;2.0012,1.0866,-1.2416;3.3005,-2.4079,.8493;3.7695,2.3987,-.1407;5.0695,-1.0998,1.9486;5.3096,1.3154,1.4635; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485859/Gau-2186787.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485859/" chk=opt-b3lyp-pople.chk #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 prosulfocarb CONF5 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 32 16 14 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 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 -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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 8 11 8 4 5 8 6 18 19 7 20 21 9 22 23 10 24 25 26 27 28 29 30 31 12 32 33 13 14 15 34 16 35 17 36 17 37 38 1.7983 1.8203 1.2101 1.4556 1.4497 1.3518 1.5253 1.0936 1.0886 1.5247 1.0931 1.0926 1.5213 1.0935 1.0944 1.5211 1.0936 1.0921 1.0901 1.0897 1.09 1.0893 1.091 1.0914 1.4988 1.0904 1.089 1.3927 1.3908 1.3859 1.0819 1.3867 1.0839 1.3876 1.0823 1.3864 1.0822 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 9 9 22 5 5 5 10 10 24 1 1 2 6 6 6 26 26 27 7 7 7 29 29 30 1 1 1 12 12 32 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 5 8 8 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 99.8066 116.9579 118.9359 124.0383 113.3956 107.8908 108.7096 109.6812 110.1191 106.8102 113.6986 107.4444 109.9351 109.6408 110.384 105.3627 114.0091 107.3899 109.8052 109.8658 109.7284 105.69 111.7507 109.3591 109.2493 109.8722 109.9936 106.4712 121.5545 114.2067 124.2364 111.6843 111.4478 110.6605 107.5094 107.3565 107.9944 111.2498 111.3175 111.603 107.4592 107.4515 107.547 112.9165 104.8419 107.7384 110.9385 112.1898 107.8199 120.909 120.3132 118.7754 120.4075 119.5432 120.0493 120.866 119.5921 119.5419 120.4173 119.5754 120.0071 119.9946 119.8286 120.1767 119.5384 120.2315 120.2296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 32 32 33 33 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 3 12 32 33 6 18 19 6 18 19 7 20 21 7 20 21 1 2 1 2 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 8.3006 -172.251 90.8548 -148.254 -33.5987 82.1695 -39.5167 -154.9956 -100.7067 137.6072 22.1282 89.6878 -31.8259 -145.9911 -87.2745 151.2118 37.0466 -177.4159 2.0155 -0.5098 178.9216 61.2767 -176.7637 -62.3082 -178.0434 -56.0838 58.3717 -60.7767 61.1829 175.6384 -178.0832 -56.2064 59.9623 -57.8007 64.0761 -179.7552 57.8382 179.7149 -64.1164 -63.5756 56.6945 176.8839 175.8391 -63.8909 56.2986 60.0508 -179.6791 -59.4897 179.9885 -60.1893 59.9835 58.4075 178.2297 -61.5975 -58.4859 61.3362 -178.491 -85.8002 93.6297 156.8431 -23.7269 36.1831 -144.387 179.1858 -0.7495 -0.2528 179.8119 -179.2617 0.7694 0.1803 -179.7886 0.0807 179.9247 -179.9844 -0.1404 0.0658 -179.8435 -179.9653 0.1254 0.1681 179.8941 -179.6752 0.0508 -0.2404 -179.9664 179.6686 -0.0574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 508 A 794 525 1348.9819142304 38 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= 508 RedAO= T EigKep= 1.77D-06 NBF= 508 NBsUse= 508 1.00D-06 EigRej= -1.00D+00 NBFU= 508 Berny optimization. local minimum Step number 13 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00414 0.00431 0.00456 0.00487 0.00631 0.00837 0.01056 0.01331 0.01608 0.02002 0.02174 0.02232 0.02238 0.02257 0.02261 0.02265 0.02268 0.02268 0.02451 0.03520 0.03690 0.04216 0.04680 0.04893 0.04956 0.05183 0.05481 0.05559 0.05581 0.05590 0.05634 0.06331 0.06510 0.08046 0.08241 0.08537 0.09628 0.09736 0.11476 0.12033 0.12368 0.12902 0.13029 0.14234 0.15724 0.15829 0.15996 0.16000 0.16000 0.16001 0.16002 0.16006 0.16012 0.16035 0.16106 0.18551 0.21268 0.21964 0.22003 0.22044 0.22177 0.22223 0.23201 0.23539 0.24724 0.25120 0.25379 0.25484 0.26946 0.29336 0.30019 0.30200 0.30396 0.32408 0.33891 0.34309 0.34390 0.34424 0.34444 0.34504 0.34558 0.34616 0.34664 0.34709 0.34771 0.34816 0.34850 0.34886 0.34910 0.35030 0.35372 0.35561 0.35725 0.35739 0.35805 0.36017 0.37159 0.39072 0.43118 0.43186 0.44993 0.47382 0.47806 0.48570 0.49659 0.56792 0.99699 -2.49665410e-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 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 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 3.46093 3.49281 2.30303 2.77950 2.76652 2.57092 2.90009 2.06798 2.05949 2.89783 2.06719 2.06465 2.89304 2.07150 2.07196 2.89179 2.07013 2.06711 2.06484 2.06493 2.06591 2.06475 2.06815 2.06900 2.84338 2.06197 2.05803 2.64540 2.64378 2.63318 2.04654 2.63229 2.05151 2.63524 2.04948 2.63538 2.04931 2.04903 1.71755 2.04689 2.06708 2.16862 1.97161 1.87958 1.88073 1.92402 1.92258 1.88245 1.98112 1.87322 1.90741 1.91824 1.92571 1.85310 1.98196 1.87538 1.91156 1.92133 1.91636 1.85242 1.95073 1.90472 1.89871 1.92179 1.92308 1.86252 2.10901 2.00710 2.16707 1.94164 1.93798 1.93413 1.87271 1.88231 1.89272 1.94092 1.93841 1.94269 1.87975 1.87969 1.87954 1.97552 1.81707 1.85858 1.94588 1.95643 1.90286 2.10516 2.10285 2.07508 2.10095 2.07883 2.10329 2.10741 2.08610 2.08967 2.10055 2.08799 2.09465 2.09480 2.09186 2.09652 2.08757 2.09848 2.09712 0.21655 -2.92734 1.46859 -2.69855 -0.68883 1.44268 -0.68616 -2.71268 -1.73434 2.42000 0.39348 1.56139 -0.56177 -2.56418 -1.54251 2.61752 0.61510 -3.12142 0.01780 -0.01793 3.12129 1.07758 -3.07648 -1.07161 -3.10194 -0.97282 1.03206 -1.02655 1.10258 3.10745 -3.12057 -0.99068 1.03523 -1.02274 1.10715 3.13306 1.01502 -3.13828 -1.11236 -1.06699 1.01748 3.12219 3.11280 -1.08592 1.01880 1.07956 -3.11915 -1.01444 3.14117 -1.04886 1.04521 1.02112 3.11428 -1.07484 -1.02871 1.06445 -3.12467 -1.58694 1.53959 2.65454 -0.50211 0.51573 -2.64092 3.12379 -0.00147 -0.00298 -3.12823 -3.12530 0.01440 0.00149 3.14119 0.00167 3.14137 3.12670 -0.01679 0.00131 -3.13824 -3.13838 0.00526 0.00116 3.13924 -3.13853 -0.00044 -0.00264 -3.14073 3.13690 -0.00118 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 0.00000 0.00001 0.00000 -0.00000 0.00000 -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 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0.00001 0.00002 3.46094 3.49277 2.30303 2.77950 2.76651 2.57092 2.90011 2.06797 2.05948 2.89784 2.06719 2.06464 2.89305 2.07149 2.07196 2.89180 2.07012 2.06711 2.06483 2.06492 2.06591 2.06475 2.06814 2.06900 2.84339 2.06198 2.05803 2.64538 2.64380 2.63319 2.04654 2.63228 2.05151 2.63523 2.04948 2.63539 2.04931 2.04903 1.71759 2.04689 2.06708 2.16863 1.97163 1.87958 1.88072 1.92399 1.92258 1.88247 1.98110 1.87324 1.90739 1.91828 1.92568 1.85311 1.98197 1.87537 1.91155 1.92133 1.91636 1.85244 1.95073 1.90473 1.89868 1.92179 1.92309 1.86253 2.10902 2.00712 2.16704 1.94163 1.93798 1.93412 1.87272 1.88232 1.89274 1.94091 1.93841 1.94268 1.87976 1.87969 1.87954 1.97553 1.81708 1.85860 1.94587 1.95641 1.90286 2.10517 2.10283 2.07509 2.10094 2.07884 2.10329 2.10741 2.08610 2.08968 2.10055 2.08798 2.09466 2.09480 2.09187 2.09651 2.08758 2.09849 2.09711 0.21659 -2.92739 1.46850 -2.69864 -0.68891 1.44267 -0.68615 -2.71269 -1.73425 2.42013 0.39358 1.56124 -0.56197 -2.56439 -1.54277 2.61721 0.61478 -3.12134 0.01778 -0.01773 3.12139 1.07758 -3.07649 -1.07161 -3.10194 -0.97282 1.03206 -1.02654 1.10258 3.10746 -3.12063 -0.99075 1.03518 -1.02276 1.10713 3.13305 1.01501 -3.13829 -1.11236 -1.06693 1.01754 3.12226 3.11287 -1.08585 1.01887 1.07962 -3.11910 -1.01438 3.14117 -1.04885 1.04522 1.02111 3.11427 -1.07485 -1.02874 1.06442 -3.12470 -1.58690 1.53964 2.65457 -0.50208 0.51578 -2.64086 3.12382 -0.00145 -0.00296 -3.12822 -3.12531 0.01438 0.00148 3.14117 0.00166 3.14136 3.12669 -0.01680 0.00131 -3.13824 -3.13838 0.00526 0.00115 3.13922 -3.13854 -0.00046 -0.00263 -3.14070 3.13691 -0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000437 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.437454e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 8 11 8 4 5 8 6 18 19 7 20 21 9 22 23 10 24 25 26 27 28 29 30 31 12 32 33 13 14 15 34 16 35 17 36 17 37 38 1.8314 1.8483 1.2187 1.4708 1.464 1.3605 1.5347 1.0943 1.0898 1.5335 1.0939 1.0926 1.5309 1.0962 1.0964 1.5303 1.0955 1.0939 1.0927 1.0927 1.0932 1.0926 1.0944 1.0949 1.5047 1.0911 1.0891 1.3999 1.399 1.3934 1.083 1.3929 1.0856 1.3945 1.0845 1.3946 1.0845 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 9 9 22 5 5 5 10 10 24 1 1 2 6 6 6 26 26 27 7 7 7 29 29 30 1 1 1 12 12 32 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 5 8 8 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 98.4087 117.278 118.4352 124.2528 112.965 107.6918 107.758 110.2385 110.1557 107.8564 113.5099 107.3274 109.2863 109.9073 110.3348 106.175 113.5581 107.4515 109.5244 110.0842 109.7991 106.136 111.7683 109.1324 108.788 110.1106 110.1841 106.7145 120.8373 114.9984 124.1642 111.2476 111.0383 110.8173 107.2986 107.8484 108.4451 111.2066 111.0628 111.308 107.7018 107.6982 107.6895 113.1891 104.1103 106.4886 111.491 112.0951 109.026 120.617 120.4843 118.8932 120.3754 119.1084 120.5095 120.7458 119.5249 119.7292 120.3526 119.6328 120.0146 120.0235 119.8545 120.1219 119.6092 120.2341 120.1564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 32 32 33 33 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 3 12 32 33 6 18 19 6 18 19 7 20 21 7 20 21 1 2 1 2 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 12.4071 -167.724 84.1439 -154.6153 -39.4671 82.6594 -39.3141 -155.4253 -99.3706 138.6559 22.5448 89.4608 -32.187 -146.9168 -88.3796 149.9726 35.2429 -178.8442 1.0197 -1.0271 178.8369 61.7406 -176.2696 -61.3987 -177.7282 -55.7383 59.1326 -58.8167 63.1731 178.044 -178.7954 -56.7619 59.3146 -58.5986 63.4349 179.5113 58.1564 -179.8101 -63.7336 -61.1342 58.2972 178.8884 178.3502 -62.2184 58.3728 61.8543 -178.7143 -58.1231 179.9756 -60.0952 59.8862 58.5057 178.4348 -61.5837 -58.9409 60.9883 -179.0303 -90.9248 88.2123 152.0941 -28.7688 29.5492 -151.3138 178.9801 -0.0839 -0.1705 -179.2346 -179.0664 0.8249 0.0854 179.9767 0.0959 179.987 179.1467 -0.9622 0.0752 -179.8077 -179.8158 0.3013 0.0663 179.8654 -179.8244 -0.0253 -0.1512 -179.9504 179.7314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0380401061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.22089999999992 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0.6139675 0.2486667 0.2056975 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= 522 522 522 522 522 MxSgAt= 38 MxSgA2= 38. 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= 508 RedAO= T EigKep= 1.92D-06 NBF= 508 NBsUse= 508 1.00D-06 EigRej= -1.00D+00 NBFU= 508 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= 522 522 522 522 522 MxSgAt= 38 MxSgA2= 38. 1 7.92023032e-01 -1.53677856e-01 -6.23066670e-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 16 8 7 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 -0.001189642 -0.009966465 0.007772428 0.007482843 0.006941336 -0.013106628 -0.001690773 0.001671584 0.000866272 -0.005888631 0.003010520 -0.004905758 -0.001944372 -0.000137582 0.007464356 -0.002273766 0.002649907 0.001361771 -0.001624336 -0.002194593 -0.002394434 -0.002131833 -0.001516358 0.003631973 0.003262949 0.001843536 0.000490939 -0.001645513 -0.001798768 0.002248717 0.004814279 -0.003049146 -0.004992232 -0.000934466 -0.001406963 -0.002200794 -0.003076653 0.003241670 -0.004060026 0.000091474 -0.005452849 0.001791088 0.000325853 0.005358347 -0.001053146 0.003088894 -0.002527457 0.003494674 0.003943621 0.003039737 0.002457922 -0.001100963 -0.000663714 0.000355647 0.002055479 -0.000494941 -0.000617834 -0.000625059 0.000650563 0.000248118 0.000623513 -0.000383295 -0.000320920 -0.001167768 0.001209777 -0.001107142 -0.000374940 -0.000514352 0.001498036 -0.000743169 0.000990269 -0.001027753 0.000941350 -0.000393314 -0.000571683 0.000856323 -0.002129606 0.000426104 0.000523444 -0.000544559 -0.002052091 0.000163841 0.002148764 0.001139652 -0.001416377 -0.001795579 -0.000569026 0.001857924 -0.000681099 0.001399010 -0.001112497 0.001918592 0.000988578 -0.000070090 -0.000882066 0.000645111 -0.001441636 0.001618001 -0.000085382 -0.001796268 -0.000200955 -0.000820548 -0.000283136 -0.001313345 0.000169760 0.000254508 0.001629280 -0.000363075 0.001046184 -0.000720531 0.001064425 0.001199407 0.000845652 0.000733888 0.013106628 0.002870095 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1074.58299616443 -1074.58299963856 -0.000003474131 -1074.58299962187 0.000000016686 -1074.58299969380 -0.000000071932 -1074.58299969646 -0.000000002657 -1074.58299969728 -0.000000000818 -1074.58299969736 -0.000000000084 -1074.58299969723 0.000000000133 -1074.58299969730 -0.000000000074 -1074.58299969731 -0.000000000005 -1074.58299970 10 1.070906861548e+03 -5.215495596807e+03 1.721696825172e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016081 LenY= 1414739931 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) PT62304.800S 2024-09-13T16:07:23.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O N 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 0.018506 -0.255473 0.356188 -0.163195 -0.562089 -0.270843 0.154875 -0.506520 -0.413727 -0.636223 -0.586905 1.172643 -0.439386 -0.096030 -0.478200 -0.278405 -0.093488 0.144252 0.180059 0.150469 0.183053 0.141888 0.133769 0.129508 0.149017 0.148460 0.156004 0.137018 0.145246 0.137461 0.134581 0.182925 0.197174 0.152572 0.105822 0.124576 0.122353 0.122064 -0.00000 -88.85146 -19.09919 -14.35211 -10.29531 -10.21596 -10.20911 -10.20455 -10.18408 -10.17807 -10.17533 -10.17471 -10.17393 -10.17346 -10.17271 -10.16982 -10.16834 -10.15586 -7.93802 -5.90169 -5.89792 -5.89222 -1.05462 -0.95012 -0.86177 -0.80610 -0.79896 -0.78200 -0.74666 -0.74315 -0.70600 -0.69993 -0.65714 -0.61560 -0.60794 -0.60559 -0.58212 -0.54454 -0.51621 -0.50343 -0.49318 -0.47673 -0.46468 -0.46160 -0.45860 -0.44363 -0.43464 -0.42610 -0.42398 -0.41865 -0.41341 -0.40159 -0.39837 -0.38941 -0.37957 -0.36843 -0.36466 -0.35733 -0.35424 -0.35142 -0.34710 -0.34454 -0.34179 -0.33696 -0.26709 -0.25822 -0.25377 -0.25336 -0.23780 -0.02313 -0.01405 -0.00411 0.00068 0.00577 0.01306 0.01480 0.01935 0.02255 0.02966 0.03596 0.03854 0.04064 0.04218 0.04500 0.05449 0.05894 0.06161 0.06558 0.06830 0.07169 0.07268 0.07742 0.08298 0.08623 0.08912 0.09226 0.09831 0.09964 0.10322 0.10611 0.11699 0.11804 0.11908 0.12671 0.12856 0.13149 0.13414 0.13758 0.14072 0.14320 0.14940 0.15037 0.15712 0.15873 0.16148 0.16573 0.16838 0.17091 0.17318 0.17771 0.18070 0.18639 0.18797 0.18943 0.19311 0.19679 0.19973 0.20148 0.20380 0.20605 0.20662 0.21093 0.21642 0.21827 0.22206 0.22512 0.22948 0.23090 0.23326 0.23769 0.23835 0.24373 0.24465 0.24931 0.25006 0.25466 0.25828 0.26009 0.26223 0.26462 0.27528 0.27921 0.28005 0.28641 0.28863 0.28926 0.29464 0.29875 0.30792 0.31109 0.31970 0.32575 0.32977 0.33226 0.33910 0.34350 0.34597 0.34953 0.35461 0.36552 0.36912 0.37939 0.38906 0.39202 0.39548 0.40232 0.40642 0.42253 0.42690 0.43261 0.44758 0.45471 0.46160 0.46493 0.47483 0.48763 0.50201 0.50386 0.51589 0.51988 0.53195 0.53375 0.54295 0.55121 0.55879 0.56371 0.56576 0.57437 0.58023 0.58781 0.59970 0.60527 0.60965 0.61225 0.62032 0.62648 0.62996 0.63691 0.64067 0.64698 0.65718 0.65987 0.66969 0.67315 0.67697 0.68117 0.68960 0.69223 0.69716 0.70269 0.70585 0.71197 0.71347 0.71815 0.72199 0.72383 0.73806 0.74244 0.74611 0.75005 0.75681 0.75872 0.76562 0.77460 0.77681 0.78390 0.79246 0.80270 0.80884 0.81785 0.82211 0.83550 0.84002 0.84693 0.85713 0.86683 0.87493 0.89200 0.89736 0.90745 0.91654 0.92077 0.93902 0.94589 0.95613 0.96817 0.97660 0.99564 0.99908 1.00504 1.01506 1.02112 1.03630 1.05493 1.06705 1.07252 1.09011 1.09787 1.10389 1.12073 1.13015 1.13564 1.14599 1.15910 1.16681 1.18847 1.22444 1.22626 1.24298 1.26869 1.28707 1.29584 1.31085 1.32954 1.35247 1.36772 1.38724 1.40436 1.41618 1.43770 1.44796 1.45623 1.47624 1.48082 1.49489 1.50008 1.51167 1.51802 1.52386 1.53385 1.54393 1.54635 1.55725 1.55980 1.56567 1.57516 1.57903 1.57985 1.58736 1.59602 1.60505 1.60943 1.62247 1.62917 1.63472 1.63984 1.65885 1.66440 1.67009 1.67703 1.68842 1.68996 1.70277 1.71085 1.71139 1.72048 1.72975 1.74365 1.74743 1.75399 1.75492 1.77368 1.78217 1.78954 1.79157 1.79946 1.80603 1.83006 1.83260 1.83782 1.84362 1.86040 1.88453 1.89076 1.90000 1.90902 1.91536 1.93783 1.94150 1.94766 1.95912 1.96059 1.97343 1.98503 1.99434 2.01733 2.02423 2.03342 2.05102 2.05694 2.08905 2.09947 2.11406 2.12395 2.13500 2.13785 2.16467 2.17806 2.18934 2.19913 2.20268 2.21290 2.23188 2.26309 2.27239 2.29412 2.30682 2.33487 2.35405 2.35831 2.36235 2.36846 2.39319 2.39809 2.41309 2.42728 2.43579 2.44466 2.47442 2.47914 2.49283 2.50435 2.51910 2.53178 2.54080 2.54816 2.55355 2.57678 2.58261 2.58833 2.60144 2.62238 2.63872 2.64107 2.64904 2.66481 2.67013 2.67647 2.68225 2.69276 2.69457 2.69879 2.71162 2.71496 2.72236 2.73431 2.74479 2.75609 2.76039 2.77941 2.78593 2.79315 2.80497 2.81272 2.82671 2.83644 2.84306 2.85429 2.86081 2.87011 2.89372 2.89862 2.92661 2.92852 2.93744 2.94429 2.95119 2.96001 2.96281 2.97101 2.97855 3.02287 3.08884 3.10207 3.14091 3.17659 3.18409 3.22598 3.27298 3.35795 3.35928 3.36294 3.38556 3.39605 3.48960 3.49927 3.51949 3.54096 3.61936 3.63824 3.69491 3.71389 3.77277 3.79097 3.79978 3.80579 3.80826 3.82097 3.83142 3.84932 3.87922 3.98100 3.99427 4.00383 4.03788 4.13877 4.15065 4.15147 4.16566 4.29621 4.29840 4.31388 4.85185 4.87237 4.91918 5.14105 5.27628 5.79297 7.99979 17.37645 17.52507 17.57322 23.60817 23.82127 23.87258 23.88413 23.89669 23.91756 23.93754 23.96489 23.97050 23.97240 24.00351 24.07809 24.10251 24.19845 35.54988 50.02420 189.18277 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 S O N 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 0.042425 -0.254393 0.345800 -0.163047 -0.573158 -0.278210 0.153003 -0.531759 -0.413403 -0.634481 -0.454988 0.981647 -0.260196 -0.228124 -0.411450 -0.313419 -0.103528 0.145605 0.181570 0.150640 0.182176 0.143190 0.135036 0.129892 0.149168 0.154403 0.155052 0.137534 0.146073 0.138331 0.135515 0.179027 0.198744 0.155858 0.107471 0.124759 0.123838 0.123399 -0.00000 8.03585703e-01 -2.12572639e-02 -6.74568894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0425 -0.0540 -1.7146 2.6673 -103.1913 -107.5380 -116.1263 2.6482 0.9042 -1.5454 5.7606 1.4138 -7.1744 2.6482 0.9042 -1.5454 45.1410 6.0657 1.5885 -4.6952 5.6104 -21.5211 0.8947 -3.7464 2.3133 1.8794 -5255.9165 -1894.7233 -712.6428 -19.9357 145.1276 27.4998 7.0660 -2.2617 -6.4422 -1137.8035 -973.2403 -437.6405 6.7188 11.0702 13.9533 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1074.5829997 1.37E-9 3.189E-6 4.4244619,1.108104,-5.532566,-1.6540831,1.0205518,-0.3374096 C01 [X(C14H21N1O1S1)] -0.8012815 0.1051143 0.6694356 0.000005622 -0.000003135 -0.000002125 -0.000000380 0.000004060 -0.000003617 0.000001541 -0.000008949 -0.000009390 -0.000005923 -0.000004982 -0.000003402 -0.000000203 0.000007375 0.000005092 -0.000002152 0.000004461 0.000001060 -0.000002886 -0.000002124 -0.000005204 0.000001416 0.000004817 0.000011065 0.000003017 0.000000395 0.000000153 -0.000001149 -0.000002467 0.000003504 -0.000003302 -0.000003315 -0.000001111 -0.000001054 0.000006169 -0.000001538 -0.000006791 -0.000002345 -0.000004190 0.000005641 0.000000369 0.000005091 0.000005661 0.000001995 0.000005418 -0.000002711 -0.000006885 0.000001601 -0.000002940 0.000008467 -0.000003448 0.000000086 0.000001706 0.000001245 0.000001844 -0.000001975 0.000000010 0.000001407 -0.000000026 0.000002245 -0.000000793 -0.000002251 -0.000003152 -0.000000657 -0.000001316 -0.000001910 -0.000000296 -0.000001764 -0.000001143 0.000000467 -0.000001794 0.000001279 0.000003183 -0.000000061 -0.000000000 -0.000001594 -0.000000291 -0.000000758 -0.000001266 -0.000000069 -0.000001036 -0.000002034 0.000000210 0.000000245 0.000000608 -0.000001077 -0.000001025 0.000000538 -0.000000532 -0.000000349 0.000000315 -0.000000332 -0.000000679 0.000002201 -0.000000297 0.000001477 0.000002467 0.000000200 0.000001983 -0.000000331 0.000000309 -0.000000074 -0.000000262 0.000000398 0.000000143 -0.000001473 0.000001233 -0.000000338 0.000001009 0.000003215 0.000001481 0.000001172 0.000000607 0.000001397 230.22089999999992 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;3;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.158,-1.6445,-.0842;-.3618,.3479,-1.8496;-2.0142,.3118,-.2791;-2.6736,1.4892,-.8643;-2.6541,-.307,.8832;-2.3358,2.7925,-.1279;-3.6703,-1.3947,.5151;-.8818,-.1568,-.8697;-.8463,3.1449,-.1598;-4.3357,-1.9933,1.7564;1.4752,-1.6397,-.9497;2.4882,-.7377,-.2985;2.612,.5991,-.6952;3.3103,-1.2174,.7269;3.5372,1.4356,-.0741;4.2365,-.3818,1.3468;4.3516,.9496,.9483;-3.7531,1.3109,-.8424;-2.3673,1.5572,-1.908;-3.149,.4902,1.4456;-1.8853,-.7138,1.5444;-2.9222,3.5939,-.5921;-2.6795,2.726,.9111;-4.4289,-.9672,-.1497;-3.1588,-2.177,-.0532;-.2459,2.3712,.3248;-.4873,3.2386,-1.1876;-.6591,4.0885,.3595;-5.0579,-2.7665,1.4837;-3.5937,-2.4497,2.4189;-4.8682,-1.228,2.3305;1.7934,-2.683,-.9232;1.277,-1.3551,-1.9821;1.9687,.9774,-1.48;3.2227,-2.2522,1.043;3.6231,2.4692,-.3912;4.8687,-.7697,2.138;5.0724,1.6017,1.4288; Gaussian 16 GINC-BELVIS4 ALCAMI Optimization prosulfocarb CONF5 gas EM64L-G16RevC.01 108 C1[X(C14H21NOS)] 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 0 230.22089999999992 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;3;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.158,-1.6445,-.0842;-.3618,.3479,-1.8496;-2.0142,.3118,-.2791;-2.6736,1.4892,-.8643;-2.6541,-.307,.8832;-2.3358,2.7925,-.1279;-3.6703,-1.3947,.5151;-.8818,-.1568,-.8697;-.8463,3.1449,-.1598;-4.3357,-1.9933,1.7564;1.4751,-1.6397,-.9497;2.4882,-.7377,-.2985;2.612,.5991,-.6952;3.3103,-1.2174,.7269;3.5372,1.4356,-.0741;4.2365,-.3818,1.3468;4.3516,.9496,.9483;-3.7531,1.3109,-.8424;-2.3673,1.5572,-1.908;-3.149,.4901,1.4456;-1.8853,-.7138,1.5444;-2.9222,3.5939,-.5921;-2.6795,2.726,.9111;-4.4289,-.9672,-.1497;-3.1588,-2.177,-.0532;-.2459,2.3712,.3248;-.4873,3.2386,-1.1876;-.6591,4.0885,.3595;-5.0579,-2.7665,1.4837;-3.5937,-2.4497,2.4189;-4.8682,-1.228,2.3305;1.7934,-2.683,-.9232;1.277,-1.3551,-1.9821;1.9687,.9774,-1.48;3.2227,-2.2522,1.043;3.6231,2.4692,-.3912;4.8687,-.7697,2.138;5.0724,1.6017,1.4288; Optimization prosulfocarb CONF5 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 32 16 14 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 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 8 11 8 4 5 8 6 18 19 7 20 21 9 22 23 10 24 25 26 27 28 29 30 31 12 32 33 13 14 15 34 16 35 17 36 17 37 38 1.8314 1.8483 1.2187 1.4708 1.464 1.3605 1.5347 1.0943 1.0898 1.5335 1.0939 1.0926 1.5309 1.0962 1.0964 1.5303 1.0955 1.0939 1.0927 1.0927 1.0932 1.0926 1.0944 1.0949 1.5047 1.0911 1.0891 1.3999 1.399 1.3934 1.083 1.3929 1.0856 1.3945 1.0845 1.3946 1.0845 1.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 9 9 22 5 5 5 10 10 24 1 1 2 6 6 6 26 26 27 7 7 7 29 29 30 1 1 1 12 12 32 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 5 8 8 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 98.4087 117.278 118.4352 124.2528 112.965 107.6918 107.758 110.2385 110.1557 107.8564 113.5099 107.3274 109.2863 109.9073 110.3348 106.175 113.5581 107.4515 109.5244 110.0842 109.7991 106.136 111.7683 109.1324 108.788 110.1106 110.1841 106.7145 120.8373 114.9984 124.1642 111.2476 111.0383 110.8173 107.2986 107.8484 108.4451 111.2066 111.0628 111.308 107.7018 107.6982 107.6895 113.1891 104.1103 106.4886 111.491 112.0951 109.026 120.617 120.4843 118.8932 120.3754 119.1084 120.5095 120.7458 119.5249 119.7292 120.3526 119.6328 120.0146 120.0235 119.8545 120.1219 119.6092 120.2341 120.1564 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 32 32 33 33 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 3 12 32 33 6 18 19 6 18 19 7 20 21 7 20 21 1 2 1 2 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 12.4071 -167.724 84.1439 -154.6153 -39.4671 82.6594 -39.3141 -155.4253 -99.3706 138.6559 22.5448 89.4608 -32.187 -146.9168 -88.3796 149.9726 35.2429 -178.8442 1.0197 -1.0271 178.8369 61.7406 -176.2696 -61.3987 -177.7282 -55.7383 59.1326 -58.8167 63.1731 178.044 -178.7954 -56.7619 59.3146 -58.5986 63.4349 179.5113 58.1564 -179.8101 -63.7336 -61.1342 58.2972 178.8884 178.3502 -62.2184 58.3728 61.8543 -178.7143 -58.1231 179.9756 -60.0952 59.8862 58.5057 178.4348 -61.5837 -58.9409 60.9883 -179.0303 -90.9248 88.2123 152.0941 -28.7688 29.5492 -151.3138 178.9801 -0.0839 -0.1705 -179.2346 -179.0664 0.8249 0.0854 179.9767 0.0959 179.987 179.1467 -0.9622 0.0752 -179.8077 -179.8158 0.3013 0.0663 179.8654 -179.8244 -0.0253 -0.1512 -179.9504 179.7314 -0.0678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00140 0.00214 0.00255 0.00279 0.00308 0.00516 0.00525 0.00607 0.00655 0.01533 0.01536 0.01707 0.01731 0.02056 0.02108 0.02367 0.02441 0.02604 0.02812 0.02849 0.03589 0.03616 0.03896 0.03906 0.04307 0.04422 0.04501 0.04549 0.04579 0.04603 0.04964 0.04986 0.05473 0.06595 0.06993 0.07156 0.07586 0.08288 0.08535 0.09109 0.10546 0.10779 0.10995 0.11606 0.11987 0.12147 0.12232 0.12242 0.12736 0.12815 0.13088 0.13298 0.13609 0.13694 0.14565 0.16030 0.16081 0.16803 0.17896 0.18551 0.19163 0.19443 0.19593 0.19926 0.21615 0.21755 0.22626 0.23633 0.24211 0.26282 0.27579 0.28351 0.28794 0.29837 0.30785 0.31331 0.32179 0.32414 0.32490 0.32667 0.32887 0.33035 0.33131 0.33230 0.33375 0.33394 0.33561 0.33724 0.33844 0.34127 0.34330 0.34457 0.35120 0.35167 0.35426 0.35454 0.35638 0.35934 0.36082 0.40959 0.41359 0.42822 0.46118 0.46304 0.49173 0.50312 0.54290 0.78579 Angle between quadratic step and forces= 68.37 degrees. 1 2 0.00027130 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 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 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 3.46093 3.49281 2.30303 2.77950 2.76652 2.57092 2.90009 2.06798 2.05949 2.89783 2.06719 2.06465 2.89304 2.07150 2.07196 2.89179 2.07013 2.06711 2.06484 2.06493 2.06591 2.06475 2.06815 2.06900 2.84338 2.06197 2.05803 2.64540 2.64378 2.63318 2.04654 2.63229 2.05151 2.63524 2.04948 2.63538 2.04931 2.04903 1.71755 2.04689 2.06708 2.16862 1.97161 1.87958 1.88073 1.92402 1.92258 1.88245 1.98112 1.87322 1.90741 1.91824 1.92571 1.85310 1.98196 1.87538 1.91156 1.92133 1.91636 1.85242 1.95073 1.90472 1.89871 1.92179 1.92308 1.86252 2.10901 2.00710 2.16707 1.94164 1.93798 1.93413 1.87271 1.88231 1.89272 1.94092 1.93841 1.94269 1.87975 1.87969 1.87954 1.97552 1.81707 1.85858 1.94588 1.95643 1.90286 2.10516 2.10285 2.07508 2.10095 2.07883 2.10329 2.10741 2.08610 2.08967 2.10055 2.08799 2.09465 2.09480 2.09186 2.09652 2.08757 2.09848 2.09712 0.21655 -2.92734 1.46859 -2.69855 -0.68883 1.44268 -0.68616 -2.71268 -1.73434 2.42000 0.39348 1.56139 -0.56177 -2.56418 -1.54251 2.61752 0.61510 -3.12142 0.01780 -0.01793 3.12129 1.07758 -3.07648 -1.07161 -3.10194 -0.97282 1.03206 -1.02655 1.10258 3.10745 -3.12057 -0.99068 1.03523 -1.02274 1.10715 3.13306 1.01502 -3.13828 -1.11236 -1.06699 1.01748 3.12219 3.11280 -1.08592 1.01880 1.07956 -3.11915 -1.01444 3.14117 -1.04886 1.04521 1.02112 3.11428 -1.07484 -1.02871 1.06445 -3.12467 -1.58694 1.53959 2.65454 -0.50211 0.51573 -2.64092 3.12379 -0.00147 -0.00298 -3.12823 -3.12530 0.01440 0.00149 3.14119 0.00167 3.14137 3.12670 -0.01679 0.00131 -3.13824 -3.13838 0.00526 0.00116 3.13924 -3.13853 -0.00044 -0.00264 -3.14073 3.13690 -0.00118 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 0.00000 0.00001 0.00000 -0.00000 0.00000 -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 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-0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00011 -0.00002 -0.00013 -0.00015 -0.00013 -0.00006 -0.00003 -0.00005 0.00017 0.00020 0.00018 -0.00020 -0.00027 -0.00029 -0.00045 -0.00052 -0.00054 0.00018 0.00004 0.00043 0.00030 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00004 0.00004 0.00005 0.00005 0.00007 0.00007 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 -0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 3.46095 3.49279 2.30303 2.77951 2.76652 2.57091 2.90011 2.06797 2.05949 2.89784 2.06719 2.06464 2.89305 2.07149 2.07196 2.89181 2.07012 2.06711 2.06483 2.06492 2.06591 2.06475 2.06814 2.06900 2.84339 2.06198 2.05803 2.64539 2.64380 2.63320 2.04654 2.63228 2.05151 2.63523 2.04949 2.63540 2.04932 2.04903 1.71757 2.04688 2.06707 2.16865 1.97164 1.87958 1.88071 1.92398 1.92258 1.88248 1.98110 1.87325 1.90738 1.91829 1.92566 1.85311 1.98199 1.87536 1.91154 1.92133 1.91635 1.85243 1.95073 1.90474 1.89867 1.92178 1.92309 1.86253 2.10901 2.00712 2.16705 1.94163 1.93798 1.93411 1.87272 1.88232 1.89274 1.94091 1.93841 1.94268 1.87976 1.87969 1.87954 1.97551 1.81707 1.85860 1.94588 1.95642 1.90287 2.10516 2.10284 2.07509 2.10094 2.07884 2.10329 2.10741 2.08609 2.08968 2.10055 2.08797 2.09466 2.09480 2.09188 2.09650 2.08758 2.09850 2.09710 0.21666 -2.92735 1.46846 -2.69869 -0.68896 1.44261 -0.68619 -2.71274 -1.73417 2.42021 0.39366 1.56118 -0.56204 -2.56448 -1.54297 2.61699 0.61456 -3.12124 0.01784 -0.01749 3.12159 1.07756 -3.07650 -1.07163 -3.10197 -0.97284 1.03203 -1.02657 1.10256 3.10743 -3.12061 -0.99072 1.03521 -1.02271 1.10718 3.13310 1.01507 -3.13823 -1.11231 -1.06692 1.01755 3.12227 3.11287 -1.08584 1.01888 1.07963 -3.11909 -1.01437 3.14116 -1.04886 1.04521 1.02108 3.11425 -1.07487 -1.02876 1.06440 -3.12471 -1.58692 1.53961 2.65457 -0.50208 0.51576 -2.64089 3.12379 -0.00147 -0.00298 -3.12824 -3.12529 0.01440 0.00150 3.14118 0.00167 3.14137 3.12670 -0.01679 0.00131 -3.13824 -3.13838 0.00526 0.00116 3.13923 -3.13853 -0.00046 -0.00263 -3.14071 3.13691 -0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000966 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.416544e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 8 11 8 4 5 8 6 18 19 7 20 21 9 22 23 10 24 25 26 27 28 29 30 31 12 32 33 13 14 15 34 16 35 17 36 17 37 38 1.8314 1.8483 1.2187 1.4708 1.464 1.3605 1.5347 1.0943 1.0898 1.5335 1.0939 1.0926 1.5309 1.0962 1.0964 1.5303 1.0955 1.0939 1.0927 1.0927 1.0932 1.0926 1.0944 1.0949 1.5047 1.0911 1.0891 1.3999 1.399 1.3934 1.083 1.3929 1.0856 1.3945 1.0845 1.3946 1.0845 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 9 9 22 5 5 5 10 10 24 1 1 2 6 6 6 26 26 27 7 7 7 29 29 30 1 1 1 12 12 32 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 5 8 8 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 98.4087 117.278 118.4352 124.2528 112.965 107.6918 107.758 110.2385 110.1557 107.8564 113.5099 107.3274 109.2863 109.9073 110.3348 106.175 113.5581 107.4515 109.5244 110.0842 109.7991 106.136 111.7683 109.1324 108.788 110.1106 110.1841 106.7145 120.8373 114.9984 124.1642 111.2476 111.0383 110.8173 107.2986 107.8484 108.4451 111.2066 111.0628 111.308 107.7018 107.6982 107.6895 113.1891 104.1103 106.4886 111.491 112.0951 109.026 120.617 120.4843 118.8932 120.3754 119.1084 120.5095 120.7458 119.5249 119.7292 120.3526 119.6328 120.0146 120.0235 119.8545 120.1219 119.6092 120.2341 120.1564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 32 32 33 33 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 3 12 32 33 6 18 19 6 18 19 7 20 21 7 20 21 1 2 1 2 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 12.4071 -167.724 84.1439 -154.6153 -39.4671 82.6594 -39.3141 -155.4253 -99.3706 138.6559 22.5448 89.4608 -32.187 -146.9168 -88.3796 149.9726 35.2429 -178.8442 1.0197 -1.0271 178.8369 61.7406 -176.2696 -61.3987 -177.7282 -55.7383 59.1326 -58.8167 63.1731 178.044 -178.7954 -56.7619 59.3146 -58.5986 63.4349 179.5113 58.1564 -179.8101 -63.7336 -61.1342 58.2972 178.8884 178.3502 -62.2184 58.3728 61.8543 -178.7143 -58.1231 179.9756 -60.0952 59.8862 58.5057 178.4348 -61.5837 -58.9409 60.9883 -179.0303 -90.9248 88.2123 152.0941 -28.7688 29.5492 -151.3138 178.9801 -0.0839 -0.1705 -179.2346 -179.0664 0.8249 0.0854 179.9767 0.0959 179.987 179.1467 -0.9622 0.0752 -179.8077 -179.8158 0.3013 0.0663 179.8654 -179.8244 -0.0253 -0.1512 -179.9504 179.7314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 508 A 508 794 525 68 68 1348.3475293361 38 38 38 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 -0.0386189464 0.000000 2.669776 0.000000 2.703880 2.279978 0.000000 4.093532 2.760050 1.470846 0.000000 2.992526 3.626483 1.463977 2.506064 0.000000 4.942847 3.582881 2.505992 1.534662 3.275765 0.000000 3.571882 4.424331 2.507150 3.348587 1.533464 4.441582 0.000000 1.831447 1.218709 1.360470 2.433088 2.497226 3.370874 3.350536 0.000000 4.839160 3.303552 3.066669 2.564566 4.033775 1.530932 5.388777 3.377329 0.000000 4.578486 5.854525 3.853011 4.664518 2.536484 5.518506 1.530272 4.711490 6.499853 0.000000 1.848316 2.852093 4.053883 5.197046 4.710207 5.902770 5.355541 2.785766 5.376321 6.419792 0.000000 2.805431 3.421543 4.623192 5.650101 5.293851 5.980143 6.246714 3.467085 5.119790 7.236318 1.504652 0.000000 3.616557 3.199850 4.653748 5.362679 5.571659 5.441772 6.701309 3.578854 4.327474 7.810261 2.523719 1.399884 0.000000 3.587313 4.751037 5.630339 6.757531 6.035424 6.977635 6.986070 4.609479 6.090326 7.753840 2.521320 1.399029 2.410301 0.000000 4.810562 4.420170 5.667761 6.261142 6.502705 6.027927 7.765763 4.764081 4.705722 8.780113 3.804757 2.423635 1.393418 2.780562 0.000000 4.790975 5.647481 6.495906 7.492669 6.906586 7.446236 8.014767 5.582186 6.367297 8.731962 3.805424 2.426959 2.787686 1.392948 2.410654 0.000000 5.303874 5.514162 6.514332 7.275294 7.117733 7.019594 8.368672 5.649535 5.750162 9.207692 4.310509 2.805965 2.418692 2.414358 1.394508 1.394583 0.000000 4.715350 3.666443 2.083084 1.094327 2.608326 2.171326 3.028237 3.224815 3.504178 4.243916 6.004352 6.591423 6.406454 7.664618 7.331774 8.455342 8.308013 0.000000 4.296311 2.342604 2.080608 1.089833 3.368720 2.166918 4.035274 2.494500 2.808934 5.468851 5.089449 5.606480 5.213575 6.846540 6.183886 7.613373 7.325959 1.765415 0.000000 3.980306 4.318156 2.072148 2.561149 1.093910 2.904814 2.165759 3.304396 3.863545 2.769896 5.626360 6.027179 6.146777 6.719633 6.921574 7.437445 7.531007 2.504726 3.604993 0.000000 2.549865 3.868705 2.096070 3.358019 1.092564 3.910717 2.170170 2.672987 4.344304 2.772455 4.286025 4.745928 5.192715 5.283478 6.053324 6.133969 6.482297 3.644887 4.160355 1.748203 0.000000 5.944728 4.321295 3.419705 2.136783 4.179185 1.096188 5.164524 4.278800 2.167479 6.223348 6.845055 6.936952 6.293353 7.983204 6.830105 8.415066 7.891288 2.442388 2.487455 3.719802 4.918966 0.000000 5.142992 4.318455 2.772643 2.163809 3.033273 1.096434 4.256688 3.835877 2.164038 5.072391 6.307412 6.337661 5.924858 7.173688 6.425238 7.594778 7.252113 2.496042 3.067718 2.346306 3.586693 1.752670 0.000000 4.324776 4.600016 2.735553 3.102489 2.157013 4.303176 1.095463 3.709038 5.453859 2.166691 5.995813 6.922493 7.233556 7.792635 8.320939 8.813141 9.054053 2.475169 3.703357 2.511384 3.066597 4.823893 4.222064 0.000000 3.047902 4.174335 2.748703 3.786020 2.151402 5.037759 1.093866 3.151606 5.803576 2.166426 4.750388 5.832733 6.435895 6.586237 7.608441 7.737822 8.196619 3.625116 4.243959 3.059440 2.512997 5.800841 5.019900 1.756658 0.000000 4.037373 2.972386 2.780748 2.843571 3.644688 2.179474 5.093645 2.867371 1.092665 6.150134 4.546757 4.186712 3.513942 5.068062 3.917410 5.358689 4.852411 3.845436 3.185575 3.636232 3.700262 3.081962 2.528316 5.372848 5.414226 0.000000 5.017061 2.968277 3.423913 2.818760 4.642701 2.176893 5.873607 3.433044 1.092711 7.130917 5.263605 5.045302 4.100587 6.159737 4.548298 6.468783 5.763297 3.808038 2.623061 4.644582 5.003962 2.531719 3.077865 5.856870 6.144354 1.760111 0.000000 5.771958 4.354416 4.062966 3.508971 4.855420 2.174516 6.257667 4.425316 1.093233 7.242737 6.251492 5.799191 4.897766 6.636499 4.983440 6.702694 5.941872 4.328169 3.803497 4.508606 5.096082 2.504372 2.498600 6.327050 6.758401 1.766727 1.773444 0.000000 5.265581 6.546988 4.674106 5.413718 3.491133 6.396070 2.178342 5.457894 7.441966 1.092617 7.062001 8.014720 8.654550 8.543903 9.693310 9.596429 10.130831 4.872212 6.118627 3.775078 3.779250 7.023173 6.012675 2.510163 2.513179 7.133997 8.005487 8.222221 0.000000 4.326416 6.040794 4.171302 5.209651 2.798640 5.962325 2.177902 4.840091 6.745151 1.094416 6.139777 6.877835 7.583060 7.214289 8.494746 8.169329 8.766137 4.980337 6.023402 3.128562 2.587833 6.785451 5.467843 3.081030 2.524827 6.231679 7.417115 7.456666 1.765995 0.000000 5.309418 6.345335 4.162410 4.733434 2.800899 5.349870 2.181312 5.222983 6.441965 1.094869 7.153095 7.827390 8.273162 8.334157 9.139333 9.196703 9.573711 4.213852 5.654762 2.586657 3.127320 5.964824 4.736990 2.532194 3.082906 6.192114 7.177719 7.061656 1.766321 1.767675 0.000000 2.364365 3.832666 4.886922 6.112676 5.356141 6.903907 5.794865 3.679838 6.443222 6.724651 1.091149 2.158134 3.390362 2.678075 4.552519 4.051841 4.821106 6.835322 6.021666 6.332987 4.847571 7.857873 7.254626 6.500655 5.053420 5.591146 6.351184 7.315323 7.262205 6.343836 7.555087 0.000000 2.396867 2.367097 4.063368 4.994642 4.976093 5.804514 5.541983 2.708059 5.298912 6.773880 1.089064 2.163974 2.693878 3.389967 4.066560 4.559328 4.832348 5.805875 4.665559 5.894290 4.779839 6.637573 6.378091 6.005413 4.906377 4.639559 4.984575 6.234094 7.357612 6.655098 7.508470 1.775232 0.000000 3.653160 2.442186 4.212973 4.710875 5.348329 4.863256 6.434795 3.128001 3.790117 7.684047 2.715509 2.146514 1.082981 3.389309 2.155618 3.870591 3.402254 5.766898 4.395436 5.914980 5.182683 5.617401 5.511922 6.817669 6.186901 3.178709 3.351184 4.468544 8.495503 7.608350 8.131823 3.706735 2.484163 0.000000 3.615009 5.289209 5.978904 7.238921 6.192357 7.597138 6.966158 4.989552 6.865247 7.596327 2.720255 2.152387 3.394748 1.085611 3.866168 2.149106 3.396377 8.056810 7.380186 6.948393 5.358067 8.637712 7.722456 7.849807 6.475374 5.824286 6.992036 7.465952 8.308181 6.956628 8.256398 2.468651 3.706954 4.285861 0.000000 5.595848 4.744141 6.037120 6.390122 6.981026 5.973468 8.303397 5.236356 4.526110 9.373818 4.669978 3.403066 2.147616 3.865093 1.084541 3.394912 2.152660 7.480276 6.246358 7.290510 6.649841 6.644283 6.440923 8.757991 8.227786 3.935921 4.256945 4.639278 10.309603 9.174690 9.652932 5.493355 4.760303 2.479535 4.950702 0.000000 5.565109 6.671412 7.374720 8.426310 7.640703 8.350299 8.714333 6.518426 7.298227 9.293165 4.669790 3.406475 3.872120 2.149482 3.395528 1.084450 2.153792 9.356674 8.610635 8.145494 6.780208 9.337666 8.408363 9.576905 8.439364 6.269865 7.470746 7.571086 10.146530 8.632107 9.749539 4.742315 5.497100 4.955020 2.471149 4.294017 0.000000 6.339046 6.469201 7.402783 8.079126 7.977430 7.663062 9.287058 6.620273 6.319482 10.076868 5.394802 3.890264 3.401511 3.397773 2.154788 2.154033 1.084300 9.117743 8.153801 8.296192 7.333770 8.483319 7.850146 9.968227 9.177589 5.485904 6.358843 6.338595 11.032093 9.617470 10.374762 5.885824 5.897595 4.299271 4.292241 2.483000 2.483516 0.000000 C14H21NOS 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 0 230.22089999999992 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;3;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1473,-1.585,.4646;.2633,.764,1.7282;1.9313,.4308,.2099;2.5429,1.734,.5115;2.6039,-.4132,-.7792;2.1664,2.8215,-.5038;3.6543,-1.3502,-.1707;.8104,.0683,.8904;.6652,3.117,-.5555;4.3525,-2.1916,-1.2414;-1.4934,-1.4424,1.3038;-2.5313,-.7507,.4621;-2.706,.6359,.5426;-3.3258,-1.4817,-.4277;-3.6541,1.274,-.2546;-4.2749,-.8443,-1.2235;-4.4408,.5378,-1.14;3.6282,1.5951,.5325;2.2241,2.0274,1.5115;3.0758,.252,-1.5082;1.8565,-.9881,-1.331;2.7196,3.7286,-.2342;2.5225,2.5321,-1.4996;4.3907,-.7547,.3798;3.1652,-2.0002,.5606;.0973,2.2316,-.8512;.293,3.4298,.4231;.4498,3.9097,-1.2769;5.0989,-2.8551,-.7982;3.6336,-2.8141,-1.7831;4.8632,-1.5587,-1.9744;-1.7743,-2.4752,1.516;-1.3155,-.9225,2.244;-2.0843,1.2067,1.2211;-3.1986,-2.5575,-.4987;-3.7796,2.3488,-.1823;-4.8851,-1.4255,-1.906;-5.1795,1.0361,-1.7579; 0.6139675 0.2486667 0.2056975 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= 508 RedAO= T EigKep= 1.92D-06 NBF= 508 NBsUse= 508 1.00D-06 EigRej= -1.00D+00 NBFU= 508 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= 522 522 522 522 522 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1074.58299969730 -1074.58299970 1 1.070906861705e+03 -5.215495596411e+03 1.721696824619e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016081 LenY= 1414739931 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 820000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.86% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.99D-14 1.00D-09 XBig12= 2.04D+02 5.11D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.99D-14 1.00D-09 XBig12= 5.07D+01 1.16D+00. 114 vectors produced by pass 2 Test12= 2.99D-14 1.00D-09 XBig12= 4.51D-01 5.18D-02. 114 vectors produced by pass 3 Test12= 2.99D-14 1.00D-09 XBig12= 1.39D-03 3.60D-03. 114 vectors produced by pass 4 Test12= 2.99D-14 1.00D-09 XBig12= 2.81D-06 1.08D-04. 95 vectors produced by pass 5 Test12= 2.99D-14 1.00D-09 XBig12= 4.03D-09 4.37D-06. 20 vectors produced by pass 6 Test12= 2.99D-14 1.00D-09 XBig12= 4.45D-12 1.96D-07. 3 vectors produced by pass 7 Test12= 2.99D-14 1.00D-09 XBig12= 4.41D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 688 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.254 -2.478 202.159 10.673 2.490 158.670 297.957 -1.189 317.291 18.749 16.081 263.969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49743.100S 2024-09-13T17:52:44.000 -88.85146 -19.09919 -14.35211 -10.29531 -10.21596 -10.20911 -10.20455 -10.18408 -10.17807 -10.17533 -10.17471 -10.17393 -10.17346 -10.17271 -10.16982 -10.16834 -10.15586 -7.93802 -5.90169 -5.89792 -5.89222 -1.05462 -0.95012 -0.86177 -0.80610 -0.79896 -0.78200 -0.74666 -0.74315 -0.70600 -0.69993 -0.65714 -0.61560 -0.60794 -0.60559 -0.58212 -0.54454 -0.51621 -0.50343 -0.49318 -0.47673 -0.46468 -0.46160 -0.45860 -0.44363 -0.43464 -0.42610 -0.42398 -0.41865 -0.41341 -0.40159 -0.39837 -0.38941 -0.37957 -0.36843 -0.36466 -0.35733 -0.35424 -0.35142 -0.34710 -0.34454 -0.34179 -0.33696 -0.26709 -0.25822 -0.25377 -0.25336 -0.23780 -0.02313 -0.01405 -0.00411 0.00068 0.00577 0.01306 0.01480 0.01935 0.02255 0.02966 0.03596 0.03854 0.04064 0.04218 0.04500 0.05449 0.05894 0.06161 0.06558 0.06830 0.07169 0.07268 0.07742 0.08298 0.08623 0.08912 0.09226 0.09831 0.09964 0.10322 0.10611 0.11699 0.11804 0.11908 0.12671 0.12856 0.13149 0.13414 0.13758 0.14072 0.14320 0.14940 0.15037 0.15712 0.15873 0.16148 0.16573 0.16838 0.17091 0.17318 0.17771 0.18070 0.18639 0.18797 0.18943 0.19311 0.19679 0.19973 0.20148 0.20380 0.20605 0.20662 0.21093 0.21642 0.21827 0.22206 0.22512 0.22948 0.23090 0.23326 0.23769 0.23835 0.24373 0.24465 0.24931 0.25006 0.25466 0.25828 0.26009 0.26223 0.26462 0.27528 0.27921 0.28005 0.28641 0.28863 0.28926 0.29464 0.29875 0.30792 0.31109 0.31970 0.32575 0.32977 0.33226 0.33910 0.34350 0.34597 0.34953 0.35461 0.36552 0.36912 0.37939 0.38906 0.39202 0.39548 0.40232 0.40642 0.42253 0.42690 0.43261 0.44758 0.45471 0.46160 0.46493 0.47483 0.48763 0.50201 0.50386 0.51589 0.51988 0.53195 0.53375 0.54295 0.55121 0.55879 0.56371 0.56576 0.57437 0.58023 0.58781 0.59970 0.60527 0.60965 0.61225 0.62032 0.62648 0.62996 0.63691 0.64067 0.64698 0.65718 0.65987 0.66969 0.67315 0.67697 0.68117 0.68960 0.69223 0.69716 0.70269 0.70585 0.71197 0.71347 0.71815 0.72199 0.72383 0.73806 0.74244 0.74611 0.75005 0.75681 0.75872 0.76562 0.77460 0.77681 0.78390 0.79246 0.80270 0.80884 0.81785 0.82211 0.83550 0.84002 0.84693 0.85713 0.86683 0.87493 0.89200 0.89736 0.90745 0.91654 0.92077 0.93902 0.94589 0.95613 0.96817 0.97660 0.99564 0.99908 1.00504 1.01506 1.02112 1.03630 1.05493 1.06705 1.07252 1.09011 1.09787 1.10389 1.12073 1.13015 1.13564 1.14599 1.15910 1.16681 1.18847 1.22444 1.22626 1.24298 1.26869 1.28707 1.29584 1.31085 1.32954 1.35247 1.36772 1.38724 1.40436 1.41618 1.43770 1.44796 1.45623 1.47624 1.48082 1.49489 1.50008 1.51167 1.51802 1.52386 1.53385 1.54393 1.54635 1.55725 1.55980 1.56567 1.57516 1.57903 1.57985 1.58736 1.59602 1.60505 1.60943 1.62247 1.62917 1.63472 1.63984 1.65885 1.66440 1.67009 1.67703 1.68842 1.68996 1.70277 1.71085 1.71139 1.72048 1.72975 1.74365 1.74743 1.75399 1.75492 1.77368 1.78217 1.78954 1.79157 1.79946 1.80603 1.83006 1.83260 1.83782 1.84362 1.86040 1.88453 1.89076 1.90000 1.90902 1.91536 1.93783 1.94150 1.94766 1.95912 1.96059 1.97343 1.98503 1.99434 2.01733 2.02423 2.03342 2.05102 2.05694 2.08905 2.09947 2.11406 2.12395 2.13500 2.13785 2.16467 2.17806 2.18934 2.19913 2.20268 2.21290 2.23188 2.26309 2.27239 2.29412 2.30682 2.33487 2.35405 2.35831 2.36235 2.36846 2.39319 2.39809 2.41309 2.42728 2.43579 2.44466 2.47442 2.47914 2.49283 2.50435 2.51910 2.53178 2.54080 2.54816 2.55355 2.57678 2.58261 2.58833 2.60144 2.62238 2.63872 2.64107 2.64904 2.66481 2.67013 2.67647 2.68225 2.69276 2.69457 2.69879 2.71162 2.71496 2.72236 2.73431 2.74479 2.75609 2.76039 2.77941 2.78593 2.79315 2.80497 2.81272 2.82671 2.83644 2.84306 2.85429 2.86081 2.87011 2.89372 2.89862 2.92661 2.92852 2.93744 2.94429 2.95119 2.96001 2.96281 2.97101 2.97855 3.02287 3.08884 3.10207 3.14091 3.17659 3.18409 3.22598 3.27298 3.35795 3.35928 3.36294 3.38556 3.39605 3.48960 3.49927 3.51949 3.54096 3.61936 3.63824 3.69491 3.71389 3.77277 3.79097 3.79978 3.80579 3.80826 3.82097 3.83142 3.84932 3.87922 3.98100 3.99427 4.00383 4.03788 4.13877 4.15065 4.15147 4.16566 4.29621 4.29840 4.31388 4.85185 4.87237 4.91918 5.14105 5.27628 5.79297 7.99979 17.37645 17.52507 17.57322 23.60817 23.82127 23.87258 23.88413 23.89669 23.91756 23.93754 23.96489 23.97050 23.97240 24.00351 24.07809 24.10251 24.19845 35.54988 50.02420 189.18277 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 S O N 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 0.042425 -0.254393 0.345800 -0.163047 -0.573158 -0.278210 0.153003 -0.531759 -0.413403 -0.634481 -0.454988 0.981647 -0.260196 -0.228124 -0.411450 -0.313419 -0.103528 0.145605 0.181570 0.150640 0.182176 0.143190 0.135036 0.129892 0.149168 0.154403 0.155052 0.137534 0.146073 0.138331 0.135515 0.179027 0.198744 0.155858 0.107471 0.124759 0.123838 0.123399 -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 S O N C C C C C C C C C C C C C C 0.042425 -0.254393 0.345800 0.164128 -0.240342 0.000016 0.432063 -0.531759 0.033586 -0.214562 -0.077217 0.981647 -0.104339 -0.120652 -0.286691 -0.189581 0.019871 0.00000 8.03585935e-01 -2.12568546e-02 -6.74568577e-01 2.31254191e+02 -2.47776733e+00 2.02159253e+02 1.06729089e+01 2.48984817e+00 1.58670208e+02 -4.5743 -3.0552 -0.0022 -0.0019 -0.0011 0.6547 14.5150 23.0394 40.6032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4548 23.0342 40.6023 54.9984 62.5862 81.4482 99.1901 115.5810 118.9361 139.8391 183.1063 215.8646 237.1833 247.1355 271.5961 298.6338 319.8901 368.5828 372.2609 399.3339 413.6753 447.2271 479.6848 494.5789 541.3593 572.3031 635.6765 663.9107 675.5042 709.9414 722.9364 757.7464 779.4911 780.3825 820.2034 856.2232 858.9119 878.6932 884.7675 894.4843 909.1981 936.6773 954.2778 989.7308 1005.8164 1017.1569 1038.5945 1050.5708 1052.1532 1105.2861 1108.1475 1117.7096 1124.7447 1140.8142 1185.4900 1191.0696 1214.2571 1223.5617 1224.6908 1245.7082 1274.4631 1300.5332 1311.3197 1337.5933 1338.4976 1339.6791 1366.2164 1375.7189 1396.0870 1411.7344 1418.3395 1425.5380 1437.1627 1467.7415 1484.4648 1484.8726 1487.3327 1496.4981 1497.8103 1502.1343 1505.1311 1509.9834 1514.7686 1526.7346 1622.0647 1643.4368 1709.4395 3010.0552 3017.6394 3023.5600 3029.5926 3033.5685 3040.6432 3043.3596 3055.8542 3070.5467 3075.2586 3090.4993 3091.8375 3092.9433 3100.3756 3112.9614 3131.1467 3150.5155 3160.1122 3171.2243 3183.8719 3197.6034 4.8476 4.1709 3.8729 3.0629 3.1667 4.0505 1.6769 3.5198 7.1350 2.9205 3.7820 3.3685 1.4613 1.2839 2.3657 2.4420 3.4403 3.7924 2.4050 2.8443 2.8938 2.5050 4.5407 5.2673 2.7724 4.8893 6.2865 8.0424 5.3389 1.7117 4.2214 1.1339 1.4544 1.9864 4.5133 2.5909 1.2550 1.7504 1.6690 1.3193 1.7782 1.4242 1.7904 1.3569 1.3129 5.7616 2.9422 2.2671 2.2449 1.6151 1.8481 1.8119 2.0836 1.9961 1.1587 1.0910 1.1567 2.6012 2.7071 1.6958 1.2859 1.2074 1.3970 1.3574 1.1929 4.1935 1.2710 1.4046 1.3034 1.3805 1.2224 1.2710 1.7706 1.1241 1.1062 2.0404 1.0651 1.0511 1.0601 1.0415 1.0965 1.0556 1.1038 2.1723 5.4461 5.3862 9.7924 1.0607 1.0366 1.0622 1.0356 1.0758 1.0759 1.0815 1.0947 1.0606 1.1022 1.1044 1.1005 1.1017 1.1023 1.0975 1.1053 1.0867 1.0876 1.0922 1.0964 1.0940 0.0006 0.0013 0.0038 0.0055 0.0073 0.0158 0.0097 0.0277 0.0595 0.0336 0.0747 0.0925 0.0484 0.0462 0.1028 0.1283 0.2074 0.3036 0.1964 0.2672 0.2918 0.2952 0.6156 0.7591 0.4787 0.9435 1.4967 2.0886 1.4353 0.5083 1.2999 0.3836 0.5207 0.7127 1.7889 1.1191 0.5455 0.7963 0.7698 0.6219 0.8661 0.7362 0.9606 0.7831 0.7826 3.5121 1.8699 1.4743 1.4642 1.1625 1.3371 1.3337 1.5530 1.5306 0.9594 0.9119 1.0048 2.2944 2.3923 1.5505 1.2306 1.2032 1.4154 1.4309 1.2592 4.4344 1.3978 1.5662 1.4968 1.6210 1.4489 1.5218 2.1546 1.4267 1.4362 2.6506 1.3882 1.3869 1.4012 1.3846 1.4635 1.4180 1.4922 2.9833 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;3;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.158,-1.6445,-.0842;-.3618,.3479,-1.8496;-2.0142,.3118,-.2791;-2.6736,1.4892,-.8643;-2.6541,-.307,.8832;-2.3358,2.7925,-.1279;-3.6703,-1.3947,.5151;-.8818,-.1568,-.8697;-.8463,3.1449,-.1598;-4.3357,-1.9933,1.7564;1.4752,-1.6397,-.9497;2.4882,-.7377,-.2985;2.612,.5991,-.6952;3.3103,-1.2174,.7269;3.5372,1.4356,-.0741;4.2365,-.3818,1.3468;4.3516,.9496,.9483;-3.7531,1.3109,-.8424;-2.3673,1.5572,-1.908;-3.149,.4902,1.4456;-1.8853,-.7138,1.5444;-2.9222,3.5939,-.5921;-2.6795,2.726,.9111;-4.4289,-.9672,-.1497;-3.1588,-2.177,-.0532;-.2459,2.3712,.3248;-.4873,3.2386,-1.1876;-.6591,4.0885,.3595;-5.0579,-2.7665,1.4837;-3.5937,-2.4497,2.4189;-4.8682,-1.228,2.3305;1.7934,-2.683,-.9232;1.277,-1.3551,-1.9821;1.9687,.9774,-1.48;3.2227,-2.2522,1.043;3.6231,2.4692,-.3912;4.8687,-.7697,2.138;5.0724,1.6017,1.4288; Gaussian 16 13-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H21NOS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;3;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.158,-1.6445,-.0842;-.3618,.3479,-1.8496;-2.0142,.3118,-.2791;-2.6736,1.4892,-.8643;-2.6541,-.307,.8832;-2.3358,2.7925,-.1279;-3.6703,-1.3947,.5151;-.8818,-.1568,-.8697;-.8463,3.1449,-.1598;-4.3357,-1.9933,1.7564;1.4751,-1.6397,-.9497;2.4882,-.7377,-.2985;2.612,.5991,-.6952;3.3103,-1.2174,.7269;3.5372,1.4356,-.0741;4.2365,-.3818,1.3468;4.3516,.9496,.9483;-3.7531,1.3109,-.8424;-2.3673,1.5572,-1.908;-3.149,.4901,1.4456;-1.8853,-.7138,1.5444;-2.9222,3.5939,-.5921;-2.6795,2.726,.9111;-4.4289,-.9672,-.1497;-3.1588,-2.177,-.0532;-.2459,2.3712,.3248;-.4873,3.2386,-1.1876;-.6591,4.0885,.3595;-5.0579,-2.7665,1.4837;-3.5937,-2.4497,2.4189;-4.8682,-1.228,2.3305;1.7934,-2.683,-.9232;1.277,-1.3551,-1.9821;1.9687,.9774,-1.48;3.2227,-2.2522,1.043;3.6231,2.4692,-.3912;4.8687,-.7697,2.138;5.0724,1.6017,1.4288; oldchk=opt-b3lyp-pople.chk #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 prosulfocarb CONF5 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 32 16 14 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 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 525 A 508 A 508 794 525 68 68 1348.3475293361 38 38 38 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 -0.0386189464 0.000000 2.669776 0.000000 2.703880 2.279978 0.000000 4.093532 2.760050 1.470846 0.000000 2.992526 3.626483 1.463977 2.506064 0.000000 4.942847 3.582881 2.505992 1.534662 3.275765 0.000000 3.571882 4.424331 2.507150 3.348587 1.533464 4.441582 0.000000 1.831447 1.218709 1.360470 2.433088 2.497226 3.370874 3.350536 0.000000 4.839160 3.303552 3.066669 2.564566 4.033775 1.530932 5.388777 3.377329 0.000000 4.578486 5.854525 3.853011 4.664518 2.536484 5.518506 1.530272 4.711490 6.499853 0.000000 1.848316 2.852093 4.053883 5.197046 4.710207 5.902770 5.355541 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1.091149 2.158134 3.390362 2.678075 4.552519 4.051841 4.821106 6.835322 6.021666 6.332987 4.847571 7.857873 7.254626 6.500655 5.053420 5.591146 6.351184 7.315323 7.262205 6.343836 7.555087 0.000000 2.396867 2.367097 4.063368 4.994642 4.976093 5.804514 5.541983 2.708059 5.298912 6.773880 1.089064 2.163974 2.693878 3.389967 4.066560 4.559328 4.832348 5.805875 4.665559 5.894290 4.779839 6.637573 6.378091 6.005413 4.906377 4.639559 4.984575 6.234094 7.357612 6.655098 7.508470 1.775232 0.000000 3.653160 2.442186 4.212973 4.710875 5.348329 4.863256 6.434795 3.128001 3.790117 7.684047 2.715509 2.146514 1.082981 3.389309 2.155618 3.870591 3.402254 5.766898 4.395436 5.914980 5.182683 5.617401 5.511922 6.817669 6.186901 3.178709 3.351184 4.468544 8.495503 7.608350 8.131823 3.706735 2.484163 0.000000 3.615009 5.289209 5.978904 7.238921 6.192357 7.597138 6.966158 4.989552 6.865247 7.596327 2.720255 2.152387 3.394748 1.085611 3.866168 2.149106 3.396377 8.056810 7.380186 6.948393 5.358067 8.637712 7.722456 7.849807 6.475374 5.824286 6.992036 7.465952 8.308181 6.956628 8.256398 2.468651 3.706954 4.285861 0.000000 5.595848 4.744141 6.037120 6.390122 6.981026 5.973468 8.303397 5.236356 4.526110 9.373818 4.669978 3.403066 2.147616 3.865093 1.084541 3.394912 2.152660 7.480276 6.246358 7.290510 6.649841 6.644283 6.440923 8.757991 8.227786 3.935921 4.256945 4.639278 10.309603 9.174690 9.652932 5.493355 4.760303 2.479535 4.950702 0.000000 5.565109 6.671412 7.374720 8.426310 7.640703 8.350299 8.714333 6.518426 7.298227 9.293165 4.669790 3.406475 3.872120 2.149482 3.395528 1.084450 2.153792 9.356674 8.610635 8.145494 6.780208 9.337666 8.408363 9.576905 8.439364 6.269865 7.470746 7.571086 10.146530 8.632107 9.749539 4.742315 5.497100 4.955020 2.471149 4.294017 0.000000 6.339046 6.469201 7.402783 8.079126 7.977430 7.663062 9.287058 6.620273 6.319482 10.076868 5.394802 3.890264 3.401511 3.397773 2.154788 2.154033 1.084300 9.117743 8.153801 8.296192 7.333770 8.483319 7.850146 9.968227 9.177589 5.485904 6.358843 6.338595 11.032093 9.617470 10.374762 5.885824 5.897595 4.299271 4.292241 2.483000 2.483516 0.000000 C14H21NOS 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 0 230.22089999999992 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;3;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1473,-1.585,.4646;.2633,.764,1.7282;1.9313,.4308,.2099;2.5429,1.734,.5115;2.6039,-.4132,-.7792;2.1664,2.8215,-.5038;3.6543,-1.3502,-.1707;.8104,.0683,.8904;.6652,3.117,-.5555;4.3525,-2.1916,-1.2414;-1.4934,-1.4424,1.3038;-2.5313,-.7507,.4621;-2.706,.6359,.5426;-3.3258,-1.4817,-.4277;-3.6541,1.274,-.2546;-4.2749,-.8443,-1.2235;-4.4408,.5378,-1.14;3.6282,1.5951,.5325;2.2241,2.0274,1.5115;3.0758,.252,-1.5082;1.8565,-.9881,-1.331;2.7196,3.7286,-.2342;2.5225,2.5321,-1.4996;4.3907,-.7547,.3798;3.1652,-2.0002,.5606;.0973,2.2316,-.8512;.293,3.4298,.4231;.4498,3.9097,-1.2769;5.0989,-2.8551,-.7982;3.6336,-2.8141,-1.7831;4.8632,-1.5587,-1.9744;-1.7743,-2.4752,1.516;-1.3155,-.9225,2.244;-2.0843,1.2067,1.2211;-3.1986,-2.5575,-.4987;-3.7796,2.3488,-.1823;-4.8851,-1.4255,-1.906;-5.1795,1.0361,-1.7579; 0.6139675 0.2486667 0.2056975 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= 508 RedAO= T EigKep= 1.92D-06 NBF= 508 NBsUse= 508 1.00D-06 EigRej= -1.00D+00 NBFU= 508 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= 522 522 522 522 522 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1074.58299969733 -1074.58299970 1 1.070906861546e+03 -5.215495596192e+03 1.721696824558e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016081 LenY= 1414739931 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. PT358.400S 2024-09-13T17:53:30.000 -88.85146 -19.09919 -14.35211 -10.29531 -10.21596 -10.20911 -10.20455 -10.18408 -10.17807 -10.17533 -10.17471 -10.17393 -10.17346 -10.17271 -10.16982 -10.16834 -10.15586 -7.93802 -5.90169 -5.89792 -5.89222 -1.05462 -0.95012 -0.86177 -0.80610 -0.79896 -0.78200 -0.74666 -0.74315 -0.70600 -0.69993 -0.65714 -0.61560 -0.60794 -0.60559 -0.58212 -0.54454 -0.51621 -0.50343 -0.49318 -0.47673 -0.46468 -0.46160 -0.45860 -0.44363 -0.43464 -0.42610 -0.42398 -0.41865 -0.41341 -0.40159 -0.39837 -0.38941 -0.37957 -0.36843 -0.36466 -0.35733 -0.35424 -0.35142 -0.34710 -0.34454 -0.34179 -0.33696 -0.26709 -0.25822 -0.25377 -0.25336 -0.23780 -0.02313 -0.01405 -0.00411 0.00068 0.00577 0.01306 0.01480 0.01935 0.02255 0.02966 0.03596 0.03854 0.04064 0.04218 0.04500 0.05449 0.05894 0.06161 0.06558 0.06830 0.07169 0.07268 0.07742 0.08298 0.08623 0.08912 0.09226 0.09831 0.09964 0.10322 0.10611 0.11699 0.11804 0.11908 0.12671 0.12856 0.13149 0.13414 0.13758 0.14072 0.14320 0.14940 0.15037 0.15712 0.15873 0.16148 0.16573 0.16838 0.17091 0.17318 0.17771 0.18070 0.18639 0.18797 0.18943 0.19311 0.19679 0.19973 0.20148 0.20380 0.20605 0.20662 0.21093 0.21642 0.21827 0.22206 0.22512 0.22948 0.23090 0.23326 0.23769 0.23835 0.24373 0.24465 0.24931 0.25006 0.25466 0.25828 0.26009 0.26223 0.26462 0.27528 0.27921 0.28005 0.28641 0.28863 0.28926 0.29464 0.29875 0.30792 0.31109 0.31970 0.32575 0.32977 0.33226 0.33910 0.34350 0.34597 0.34953 0.35461 0.36552 0.36912 0.37939 0.38906 0.39202 0.39548 0.40232 0.40642 0.42253 0.42690 0.43261 0.44758 0.45471 0.46160 0.46493 0.47483 0.48763 0.50201 0.50386 0.51589 0.51988 0.53195 0.53375 0.54295 0.55121 0.55879 0.56371 0.56576 0.57437 0.58023 0.58781 0.59970 0.60527 0.60965 0.61225 0.62032 0.62648 0.62996 0.63691 0.64067 0.64698 0.65718 0.65987 0.66969 0.67315 0.67697 0.68117 0.68960 0.69223 0.69716 0.70269 0.70585 0.71197 0.71347 0.71815 0.72199 0.72383 0.73806 0.74244 0.74611 0.75005 0.75681 0.75872 0.76562 0.77460 0.77681 0.78390 0.79246 0.80270 0.80884 0.81785 0.82211 0.83550 0.84002 0.84693 0.85713 0.86683 0.87493 0.89200 0.89736 0.90745 0.91654 0.92077 0.93902 0.94589 0.95613 0.96817 0.97660 0.99564 0.99908 1.00504 1.01506 1.02112 1.03630 1.05493 1.06705 1.07252 1.09011 1.09787 1.10389 1.12073 1.13015 1.13564 1.14599 1.15910 1.16681 1.18847 1.22444 1.22626 1.24298 1.26869 1.28707 1.29584 1.31085 1.32954 1.35247 1.36772 1.38724 1.40436 1.41618 1.43770 1.44796 1.45623 1.47624 1.48082 1.49489 1.50008 1.51167 1.51802 1.52386 1.53385 1.54393 1.54635 1.55725 1.55980 1.56567 1.57516 1.57903 1.57985 1.58736 1.59602 1.60505 1.60943 1.62247 1.62917 1.63472 1.63984 1.65885 1.66440 1.67009 1.67703 1.68842 1.68996 1.70277 1.71085 1.71139 1.72048 1.72975 1.74365 1.74743 1.75399 1.75492 1.77368 1.78217 1.78954 1.79157 1.79946 1.80603 1.83006 1.83260 1.83782 1.84362 1.86040 1.88453 1.89076 1.90000 1.90902 1.91536 1.93783 1.94150 1.94766 1.95912 1.96059 1.97343 1.98503 1.99434 2.01733 2.02423 2.03342 2.05102 2.05694 2.08905 2.09947 2.11406 2.12395 2.13500 2.13785 2.16467 2.17806 2.18934 2.19913 2.20268 2.21290 2.23188 2.26309 2.27239 2.29412 2.30682 2.33487 2.35405 2.35831 2.36235 2.36846 2.39319 2.39809 2.41309 2.42728 2.43579 2.44466 2.47442 2.47914 2.49283 2.50435 2.51910 2.53178 2.54080 2.54816 2.55355 2.57678 2.58261 2.58833 2.60144 2.62238 2.63872 2.64107 2.64904 2.66481 2.67013 2.67647 2.68225 2.69276 2.69457 2.69879 2.71162 2.71496 2.72236 2.73431 2.74479 2.75609 2.76039 2.77941 2.78593 2.79315 2.80497 2.81272 2.82671 2.83644 2.84306 2.85429 2.86081 2.87011 2.89372 2.89862 2.92661 2.92852 2.93744 2.94429 2.95119 2.96001 2.96281 2.97101 2.97855 3.02287 3.08884 3.10207 3.14091 3.17659 3.18409 3.22598 3.27298 3.35795 3.35928 3.36294 3.38556 3.39605 3.48960 3.49927 3.51949 3.54096 3.61936 3.63824 3.69491 3.71389 3.77277 3.79097 3.79978 3.80579 3.80826 3.82097 3.83142 3.84932 3.87922 3.98100 3.99427 4.00383 4.03788 4.13877 4.15065 4.15147 4.16566 4.29621 4.29840 4.31388 4.85185 4.87237 4.91918 5.14105 5.27628 5.79297 7.99979 17.37645 17.52507 17.57322 23.60817 23.82127 23.87258 23.88413 23.89669 23.91756 23.93754 23.96489 23.97050 23.97240 24.00351 24.07809 24.10251 24.19845 35.54988 50.02420 189.18277 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 S O N 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 0.042425 -0.254393 0.345800 -0.163047 -0.573158 -0.278210 0.153003 -0.531759 -0.413403 -0.634481 -0.454988 0.981647 -0.260197 -0.228124 -0.411450 -0.313419 -0.103528 0.145605 0.181570 0.150640 0.182176 0.143190 0.135036 0.129892 0.149168 0.154403 0.155052 0.137534 0.146073 0.138331 0.135515 0.179027 0.198744 0.155858 0.107471 0.124759 0.123838 0.123399 -0.00000 2.0425 -0.0540 -1.7146 2.6673 -103.1913 -107.5380 -116.1263 2.6482 0.9042 -1.5454 5.7606 1.4138 -7.1744 2.6482 0.9042 -1.5454 45.1409 6.0657 1.5885 -4.6952 5.6103 -21.5211 0.8947 -3.7464 2.3133 1.8794 -5255.9163 -1894.7232 -712.6428 -19.9357 145.1276 27.4998 7.0660 -2.2617 -6.4422 -1137.8035 -973.2403 -437.6405 6.7188 11.0702 13.9533 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 ALCAMI 2024-09-13T00:00:00.000 0 Wavefunction prosulfocarb CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1074.5829997 RMSD=2.229e-09 Dipole=-0.8012812,0.105114,0.669436 Quadrupole=4.4244643,1.1081028,-5.5325671,-1.6540848,1.0205543,-0.3374098 PG=C01 [X(C14H21N1O1S1)] 0 -0.1579602965 -1.6444910621 -0.0841572248 0 -0.3618206912 0.3478528882 -1.8495786295 0 -2.0142418588 0.3118310491 -0.2790667716 0 -2.6736438318 1.489152426 -0.864295407 0 -2.6540671929 -0.3070079787 0.8832116209 0 -2.3357723468 2.7925082981 -0.1278895184 0 -3.6703471044 -1.3947493534 0.51509877 0 -0.881805187 -0.1568136969 -0.8696914273 0 -0.8462826321 3.1448681309 -0.1597694333 0 -4.3356636863 -1.9932805997 1.7564069167 0 1.4751500895 -1.6396652732 -0.9497199489 0 2.4882075131 -0.7376803373 -0.2984779897 0 2.6119530175 0.5990968888 -0.6952009295 0 3.3102579339 -1.217359789 0.7269117928 0 3.5372073858 1.4356292823 -0.0741287256 0 4.2365379563 -0.3818483283 1.3467740101 0 4.3515569646 0.9496255187 0.9482639436 0 -3.7531332743 1.310892137 -0.842424337 0 -2.3672596447 1.5572336362 -1.9079566705 0 -3.1489511378 0.4901500215 1.4455881442 0 -1.8852536863 -0.7138123912 1.5443719549 0 -2.9221948925 3.593904319 -0.5921108613 0 -2.6795281715 2.7260297409 0.9111390749 0 -4.4288777215 -0.9672465717 -0.1496658134 0 -3.1588241675 -2.177000906 -0.0532050004 0 -0.2458803557 2.3711545823 0.3247924498 0 -0.4872750586 3.2386397322 -1.1875527623 0 -0.6590729241 4.0885342928 0.3594662419 0 -5.0578764501 -2.7664986 1.4837269909 0 -3.5936881919 -2.4497111418 2.4188942615 0 -4.8681702662 -1.2280119288 2.3304613869 0 1.7933561696 -2.683047529 -0.9231953626 0 1.2769796666 -1.3550622582 -1.9820908399 0 1.968701237 0.9774282303 -1.4800190165 0 3.2226508661 -2.2522461584 1.042959703 0 3.6231260228 2.4692213002 -0.3911999511 0 4.8686869692 -0.7696626421 2.1379883975 0 5.0724225379 1.6016925165 1.4287508868 Gaussian 16 13-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H21NOS)] 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 0 230.22089999999992 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;3;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.158,-1.6445,-.0842;-.3618,.3479,-1.8496;-2.0142,.3118,-.2791;-2.6736,1.4892,-.8643;-2.6541,-.307,.8832;-2.3358,2.7925,-.1279;-3.6703,-1.3947,.5151;-.8818,-.1568,-.8697;-.8463,3.1449,-.1598;-4.3357,-1.9933,1.7564;1.4751,-1.6397,-.9497;2.4882,-.7377,-.2985;2.612,.5991,-.6952;3.3103,-1.2174,.7269;3.5372,1.4356,-.0741;4.2365,-.3818,1.3468;4.3516,.9496,.9483;-3.7531,1.3109,-.8424;-2.3673,1.5572,-1.908;-3.149,.4901,1.4456;-1.8853,-.7138,1.5444;-2.9222,3.5939,-.5921;-2.6795,2.726,.9111;-4.4289,-.9672,-.1497;-3.1588,-2.177,-.0532;-.2459,2.3712,.3248;-.4873,3.2386,-1.1876;-.6591,4.0885,.3595;-5.0579,-2.7665,1.4837;-3.5937,-2.4497,2.4189;-4.8682,-1.228,2.3305;1.7934,-2.683,-.9232;1.277,-1.3551,-1.9821;1.9687,.9774,-1.48;3.2227,-2.2522,1.043;3.6231,2.4692,-.3912;4.8687,-.7697,2.138;5.0724,1.6017,1.4288; oldchk=opt-b3lyp-pople.chk #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 prosulfocarb CONF5 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 32 16 14 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 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 525 A 508 A 508 794 525 68 68 1348.3475293361 38 38 38 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 -0.0386189464 0.000000 2.669776 0.000000 2.703880 2.279978 0.000000 4.093532 2.760050 1.470846 0.000000 2.992526 3.626483 1.463977 2.506064 0.000000 4.942847 3.582881 2.505992 1.534662 3.275765 0.000000 3.571882 4.424331 2.507150 3.348587 1.533464 4.441582 0.000000 1.831447 1.218709 1.360470 2.433088 2.497226 3.370874 3.350536 0.000000 4.839160 3.303552 3.066669 2.564566 4.033775 1.530932 5.388777 3.377329 0.000000 4.578486 5.854525 3.853011 4.664518 2.536484 5.518506 1.530272 4.711490 6.499853 0.000000 1.848316 2.852093 4.053883 5.197046 4.710207 5.902770 5.355541 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0.6139675 0.2486667 0.2056975 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= 508 RedAO= T EigKep= 1.92D-06 NBF= 508 NBsUse= 508 1.00D-06 EigRej= -1.00D+00 NBFU= 508 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= 522 522 522 522 522 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1074.58299969733 -1074.58299970 1 1.070906861546e+03 -5.215495596192e+03 1.721696824558e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016081 LenY= 1414739931 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 5.0541 245.31 0.0522 0.000 65 69 0.17736 67 69 0.17481 68 69 0.62833 68 72 0.11525 -1074.39726321 2 Singlet-A 5.1377 241.32 0.0006 0.000 65 69 0.16966 66 69 0.26894 66 70 -0.15584 67 69 -0.33487 67 70 -0.15523 68 70 0.47585 3 Singlet-A 5.5730 222.47 0.0331 0.000 65 70 0.20602 66 69 -0.19715 66 70 0.18995 67 69 0.19581 67 70 0.31215 68 70 0.44345 68 72 0.12454 4 Singlet-A 5.6358 219.99 0.0105 0.000 64 69 -0.14022 65 69 0.42585 66 69 -0.28159 67 70 -0.16504 68 69 -0.15196 68 71 0.16495 68 72 0.25542 5 Singlet-A 5.6651 218.86 0.0139 0.000 65 69 -0.34412 67 69 -0.24048 68 71 0.19265 68 72 0.48604 6 Singlet-A 5.7250 216.57 0.0847 0.000 66 69 0.43142 66 70 0.16167 67 69 0.35813 67 70 -0.24661 68 69 -0.16260 68 72 0.17019 7 Singlet-A 5.7898 214.14 0.0120 0.000 64 69 0.41193 64 70 -0.11563 64 72 0.10377 64 73 0.13802 64 75 0.10996 65 69 0.12563 68 71 0.40620 68 72 -0.11511 8 Singlet-A 5.8213 212.98 0.0018 0.000 64 69 -0.31983 64 73 -0.10854 65 69 -0.13918 66 71 0.11614 68 71 0.46066 68 72 -0.22025 9 Singlet-A 5.9286 209.13 0.0197 0.000 64 70 -0.13260 64 73 0.10210 64 76 0.10301 65 70 0.12033 67 72 0.10288 68 73 0.57502 68 75 0.16173 68 76 0.10379 10 Singlet-A 5.9943 206.84 0.0178 0.000 64 69 0.37169 64 70 0.18968 64 72 -0.10716 64 73 -0.20469 64 75 -0.13673 64 76 -0.12522 65 70 -0.27876 66 70 0.30523 68 73 0.12537 PT21669S 2024-09-13T18:39:25.000 -88.85146 -19.09919 -14.35211 -10.29531 -10.21596 -10.20911 -10.20455 -10.18408 -10.17807 -10.17533 -10.17471 -10.17393 -10.17346 -10.17271 -10.16982 -10.16834 -10.15586 -7.93802 -5.90169 -5.89792 -5.89222 -1.05462 -0.95012 -0.86177 -0.80610 -0.79896 -0.78200 -0.74666 -0.74315 -0.70600 -0.69993 -0.65714 -0.61560 -0.60794 -0.60559 -0.58212 -0.54454 -0.51621 -0.50343 -0.49318 -0.47673 -0.46468 -0.46160 -0.45860 -0.44363 -0.43464 -0.42610 -0.42398 -0.41865 -0.41341 -0.40159 -0.39837 -0.38941 -0.37957 -0.36843 -0.36466 -0.35733 -0.35424 -0.35142 -0.34710 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1.59602 1.60505 1.60943 1.62247 1.62917 1.63472 1.63984 1.65885 1.66440 1.67009 1.67703 1.68842 1.68996 1.70277 1.71085 1.71139 1.72048 1.72975 1.74365 1.74743 1.75399 1.75492 1.77368 1.78217 1.78954 1.79157 1.79946 1.80603 1.83006 1.83260 1.83782 1.84362 1.86040 1.88453 1.89076 1.90000 1.90902 1.91536 1.93783 1.94150 1.94766 1.95912 1.96059 1.97343 1.98503 1.99434 2.01733 2.02423 2.03342 2.05102 2.05694 2.08905 2.09947 2.11406 2.12395 2.13500 2.13785 2.16467 2.17806 2.18934 2.19913 2.20268 2.21290 2.23188 2.26309 2.27239 2.29412 2.30682 2.33487 2.35405 2.35831 2.36235 2.36846 2.39319 2.39809 2.41309 2.42728 2.43579 2.44466 2.47442 2.47914 2.49283 2.50435 2.51910 2.53178 2.54080 2.54816 2.55355 2.57678 2.58261 2.58833 2.60144 2.62238 2.63872 2.64107 2.64904 2.66481 2.67013 2.67647 2.68225 2.69276 2.69457 2.69879 2.71162 2.71496 2.72236 2.73431 2.74479 2.75609 2.76039 2.77941 2.78593 2.79315 2.80497 2.81272 2.82671 2.83644 2.84306 2.85429 2.86081 2.87011 2.89372 2.89862 2.92661 2.92852 2.93744 2.94429 2.95119 2.96001 2.96281 2.97101 2.97855 3.02287 3.08884 3.10207 3.14091 3.17659 3.18409 3.22598 3.27298 3.35795 3.35928 3.36294 3.38556 3.39605 3.48960 3.49927 3.51949 3.54096 3.61936 3.63824 3.69491 3.71389 3.77277 3.79097 3.79978 3.80579 3.80826 3.82097 3.83142 3.84932 3.87922 3.98100 3.99427 4.00383 4.03788 4.13877 4.15065 4.15147 4.16566 4.29621 4.29840 4.31388 4.85185 4.87237 4.91918 5.14105 5.27628 5.79297 7.99979 17.37645 17.52507 17.57322 23.60817 23.82127 23.87258 23.88413 23.89669 23.91756 23.93754 23.96489 23.97050 23.97240 24.00351 24.07809 24.10251 24.19845 35.54988 50.02420 189.18277 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 S O N 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 0.042425 -0.254393 0.345800 -0.163047 -0.573158 -0.278210 0.153003 -0.531759 -0.413403 -0.634481 -0.454988 0.981647 -0.260197 -0.228124 -0.411450 -0.313419 -0.103528 0.145605 0.181570 0.150640 0.182176 0.143190 0.135036 0.129892 0.149168 0.154403 0.155052 0.137534 0.146073 0.138331 0.135515 0.179027 0.198744 0.155858 0.107471 0.124759 0.123838 0.123399 -0.00000 2.0425 -0.0540 -1.7146 2.6673 -103.1913 -107.5380 -116.1263 2.6482 0.9042 -1.5454 5.7606 1.4138 -7.1744 2.6482 0.9042 -1.5454 45.1409 6.0657 1.5885 -4.6952 5.6103 -21.5211 0.8947 -3.7464 2.3133 1.8794 -5255.9163 -1894.7232 -712.6428 -19.9357 145.1276 27.4998 7.0660 -2.2617 -6.4422 -1137.8035 -973.2403 -437.6405 6.7188 11.0702 13.9533 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 ALCAMI 2024-09-13T00:00:00.000 0 Electronic spectrum prosulfocarb CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1074.5829997 RMSD=2.322e-09 PG=C01 [X(C14H21N1O1S1)] 0 -0.1579602965 -1.6444910621 -0.0841572248 0 -0.3618206912 0.3478528882 -1.8495786295 0 -2.0142418588 0.3118310491 -0.2790667716 0 -2.6736438318 1.489152426 -0.864295407 0 -2.6540671929 -0.3070079787 0.8832116209 0 -2.3357723468 2.7925082981 -0.1278895184 0 -3.6703471044 -1.3947493534 0.51509877 0 -0.881805187 -0.1568136969 -0.8696914273 0 -0.8462826321 3.1448681309 -0.1597694333 0 -4.3356636863 -1.9932805997 1.7564069167 0 1.4751500895 -1.6396652732 -0.9497199489 0 2.4882075131 -0.7376803373 -0.2984779897 0 2.6119530175 0.5990968888 -0.6952009295 0 3.3102579339 -1.217359789 0.7269117928 0 3.5372073858 1.4356292823 -0.0741287256 0 4.2365379563 -0.3818483283 1.3467740101 0 4.3515569646 0.9496255187 0.9482639436 0 -3.7531332743 1.310892137 -0.842424337 0 -2.3672596447 1.5572336362 -1.9079566705 0 -3.1489511378 0.4901500215 1.4455881442 0 -1.8852536863 -0.7138123912 1.5443719549 0 -2.9221948925 3.593904319 -0.5921108613 0 -2.6795281715 2.7260297409 0.9111390749 0 -4.4288777215 -0.9672465717 -0.1496658134 0 -3.1588241675 -2.177000906 -0.0532050004 0 -0.2458803557 2.3711545823 0.3247924498 0 -0.4872750586 3.2386397322 -1.1875527623 0 -0.6590729241 4.0885342928 0.3594662419 0 -5.0578764501 -2.7664986 1.4837269909 0 -3.5936881919 -2.4497111418 2.4188942615 0 -4.8681702662 -1.2280119288 2.3304613869 0 1.7933561696 -2.683047529 -0.9231953626 0 1.2769796666 -1.3550622582 -1.9820908399 0 1.968701237 0.9774282303 -1.4800190165 0 3.2226508661 -2.2522461584 1.042959703 0 3.6231260228 2.4692213002 -0.3911999511 0 4.8686869692 -0.7696626421 2.1379883975 0 5.0724225379 1.6016925165 1.4287508868 Gaussian 16 13-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H21NOS)] 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 0 230.22089999999992 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;3;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.158,-1.6445,-.0842;-.3618,.3479,-1.8496;-2.0142,.3118,-.2791;-2.6736,1.4892,-.8643;-2.6541,-.307,.8832;-2.3358,2.7925,-.1279;-3.6703,-1.3947,.5151;-.8818,-.1568,-.8697;-.8463,3.1449,-.1598;-4.3357,-1.9933,1.7564;1.4751,-1.6397,-.9497;2.4882,-.7377,-.2985;2.612,.5991,-.6952;3.3103,-1.2174,.7269;3.5372,1.4356,-.0741;4.2365,-.3818,1.3468;4.3516,.9496,.9483;-3.7531,1.3109,-.8424;-2.3673,1.5572,-1.908;-3.149,.4901,1.4456;-1.8853,-.7138,1.5444;-2.9222,3.5939,-.5921;-2.6795,2.726,.9111;-4.4289,-.9672,-.1497;-3.1588,-2.177,-.0532;-.2459,2.3712,.3248;-.4873,3.2386,-1.1876;-.6591,4.0885,.3595;-5.0579,-2.7665,1.4837;-3.5937,-2.4497,2.4189;-4.8682,-1.228,2.3305;1.7934,-2.683,-.9232;1.277,-1.3551,-1.9821;1.9687,.9774,-1.48;3.2227,-2.2522,1.043;3.6231,2.4692,-.3912;4.8687,-.7697,2.138;5.0724,1.6017,1.4288; oldchk=opt-b3lyp-pople.chk #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 prosulfocarb CONF5 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 32 16 14 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 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 962 A 860 A 860 1231 962 68 68 1348.3475293361 38 38 38 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 -0.0386189464 0.000000 2.669776 0.000000 2.703880 2.279978 0.000000 4.093532 2.760050 1.470846 0.000000 2.992526 3.626483 1.463977 2.506064 0.000000 4.942847 3.582881 2.505992 1.534662 3.275765 0.000000 3.571882 4.424331 2.507150 3.348587 1.533464 4.441582 0.000000 1.831447 1.218709 1.360470 2.433088 2.497226 3.370874 3.350536 0.000000 4.839160 3.303552 3.066669 2.564566 4.033775 1.530932 5.388777 3.377329 0.000000 4.578486 5.854525 3.853011 4.664518 2.536484 5.518506 1.530272 4.711490 6.499853 0.000000 1.848316 2.852093 4.053883 5.197046 4.710207 5.902770 5.355541 2.785766 5.376321 6.419792 0.000000 2.805431 3.421543 4.623192 5.650101 5.293851 5.980143 6.246714 3.467085 5.119790 7.236318 1.504652 0.000000 3.616557 3.199850 4.653748 5.362679 5.571659 5.441772 6.701309 3.578854 4.327474 7.810261 2.523719 1.399884 0.000000 3.587313 4.751037 5.630339 6.757531 6.035424 6.977635 6.986070 4.609479 6.090326 7.753840 2.521320 1.399029 2.410301 0.000000 4.810562 4.420170 5.667761 6.261142 6.502705 6.027927 7.765763 4.764081 4.705722 8.780113 3.804757 2.423635 1.393418 2.780562 0.000000 4.790975 5.647481 6.495906 7.492669 6.906586 7.446236 8.014767 5.582186 6.367297 8.731962 3.805424 2.426959 2.787686 1.392948 2.410654 0.000000 5.303874 5.514162 6.514332 7.275294 7.117733 7.019594 8.368672 5.649535 5.750162 9.207692 4.310509 2.805965 2.418692 2.414358 1.394508 1.394583 0.000000 4.715350 3.666443 2.083084 1.094327 2.608326 2.171326 3.028237 3.224815 3.504178 4.243916 6.004352 6.591423 6.406454 7.664618 7.331774 8.455342 8.308013 0.000000 4.296311 2.342604 2.080608 1.089833 3.368720 2.166918 4.035274 2.494500 2.808934 5.468851 5.089449 5.606480 5.213575 6.846540 6.183886 7.613373 7.325959 1.765415 0.000000 3.980306 4.318156 2.072148 2.561149 1.093910 2.904814 2.165759 3.304396 3.863545 2.769896 5.626360 6.027179 6.146777 6.719633 6.921574 7.437445 7.531007 2.504726 3.604993 0.000000 2.549865 3.868705 2.096070 3.358019 1.092564 3.910717 2.170170 2.672987 4.344304 2.772455 4.286025 4.745928 5.192715 5.283478 6.053324 6.133969 6.482297 3.644887 4.160355 1.748203 0.000000 5.944728 4.321295 3.419705 2.136783 4.179185 1.096188 5.164524 4.278800 2.167479 6.223348 6.845055 6.936952 6.293353 7.983204 6.830105 8.415066 7.891288 2.442388 2.487455 3.719802 4.918966 0.000000 5.142992 4.318455 2.772643 2.163809 3.033273 1.096434 4.256688 3.835877 2.164038 5.072391 6.307412 6.337661 5.924858 7.173688 6.425238 7.594778 7.252113 2.496042 3.067718 2.346306 3.586693 1.752670 0.000000 4.324776 4.600016 2.735553 3.102489 2.157013 4.303176 1.095463 3.709038 5.453859 2.166691 5.995813 6.922493 7.233556 7.792635 8.320939 8.813141 9.054053 2.475169 3.703357 2.511384 3.066597 4.823893 4.222064 0.000000 3.047902 4.174335 2.748703 3.786020 2.151402 5.037759 1.093866 3.151606 5.803576 2.166426 4.750388 5.832733 6.435895 6.586237 7.608441 7.737822 8.196619 3.625116 4.243959 3.059440 2.512997 5.800841 5.019900 1.756658 0.000000 4.037373 2.972386 2.780748 2.843571 3.644688 2.179474 5.093645 2.867371 1.092665 6.150134 4.546757 4.186712 3.513942 5.068062 3.917410 5.358689 4.852411 3.845436 3.185575 3.636232 3.700262 3.081962 2.528316 5.372848 5.414226 0.000000 5.017061 2.968277 3.423913 2.818760 4.642701 2.176893 5.873607 3.433044 1.092711 7.130917 5.263605 5.045302 4.100587 6.159737 4.548298 6.468783 5.763297 3.808038 2.623061 4.644582 5.003962 2.531719 3.077865 5.856870 6.144354 1.760111 0.000000 5.771958 4.354416 4.062966 3.508971 4.855420 2.174516 6.257667 4.425316 1.093233 7.242737 6.251492 5.799191 4.897766 6.636499 4.983440 6.702694 5.941872 4.328169 3.803497 4.508606 5.096082 2.504372 2.498600 6.327050 6.758401 1.766727 1.773444 0.000000 5.265581 6.546988 4.674106 5.413718 3.491133 6.396070 2.178342 5.457894 7.441966 1.092617 7.062001 8.014720 8.654550 8.543903 9.693310 9.596429 10.130831 4.872212 6.118627 3.775078 3.779250 7.023173 6.012675 2.510163 2.513179 7.133997 8.005487 8.222221 0.000000 4.326416 6.040794 4.171302 5.209651 2.798640 5.962325 2.177902 4.840091 6.745151 1.094416 6.139777 6.877835 7.583060 7.214289 8.494746 8.169329 8.766137 4.980337 6.023402 3.128562 2.587833 6.785451 5.467843 3.081030 2.524827 6.231679 7.417115 7.456666 1.765995 0.000000 5.309418 6.345335 4.162410 4.733434 2.800899 5.349870 2.181312 5.222983 6.441965 1.094869 7.153095 7.827390 8.273162 8.334157 9.139333 9.196703 9.573711 4.213852 5.654762 2.586657 3.127320 5.964824 4.736990 2.532194 3.082906 6.192114 7.177719 7.061656 1.766321 1.767675 0.000000 2.364365 3.832666 4.886922 6.112676 5.356141 6.903907 5.794865 3.679838 6.443222 6.724651 1.091149 2.158134 3.390362 2.678075 4.552519 4.051841 4.821106 6.835322 6.021666 6.332987 4.847571 7.857873 7.254626 6.500655 5.053420 5.591146 6.351184 7.315323 7.262205 6.343836 7.555087 0.000000 2.396867 2.367097 4.063368 4.994642 4.976093 5.804514 5.541983 2.708059 5.298912 6.773880 1.089064 2.163974 2.693878 3.389967 4.066560 4.559328 4.832348 5.805875 4.665559 5.894290 4.779839 6.637573 6.378091 6.005413 4.906377 4.639559 4.984575 6.234094 7.357612 6.655098 7.508470 1.775232 0.000000 3.653160 2.442186 4.212973 4.710875 5.348329 4.863256 6.434795 3.128001 3.790117 7.684047 2.715509 2.146514 1.082981 3.389309 2.155618 3.870591 3.402254 5.766898 4.395436 5.914980 5.182683 5.617401 5.511922 6.817669 6.186901 3.178709 3.351184 4.468544 8.495503 7.608350 8.131823 3.706735 2.484163 0.000000 3.615009 5.289209 5.978904 7.238921 6.192357 7.597138 6.966158 4.989552 6.865247 7.596327 2.720255 2.152387 3.394748 1.085611 3.866168 2.149106 3.396377 8.056810 7.380186 6.948393 5.358067 8.637712 7.722456 7.849807 6.475374 5.824286 6.992036 7.465952 8.308181 6.956628 8.256398 2.468651 3.706954 4.285861 0.000000 5.595848 4.744141 6.037120 6.390122 6.981026 5.973468 8.303397 5.236356 4.526110 9.373818 4.669978 3.403066 2.147616 3.865093 1.084541 3.394912 2.152660 7.480276 6.246358 7.290510 6.649841 6.644283 6.440923 8.757991 8.227786 3.935921 4.256945 4.639278 10.309603 9.174690 9.652932 5.493355 4.760303 2.479535 4.950702 0.000000 5.565109 6.671412 7.374720 8.426310 7.640703 8.350299 8.714333 6.518426 7.298227 9.293165 4.669790 3.406475 3.872120 2.149482 3.395528 1.084450 2.153792 9.356674 8.610635 8.145494 6.780208 9.337666 8.408363 9.576905 8.439364 6.269865 7.470746 7.571086 10.146530 8.632107 9.749539 4.742315 5.497100 4.955020 2.471149 4.294017 0.000000 6.339046 6.469201 7.402783 8.079126 7.977430 7.663062 9.287058 6.620273 6.319482 10.076868 5.394802 3.890264 3.401511 3.397773 2.154788 2.154033 1.084300 9.117743 8.153801 8.296192 7.333770 8.483319 7.850146 9.968227 9.177589 5.485904 6.358843 6.338595 11.032093 9.617470 10.374762 5.885824 5.897595 4.299271 4.292241 2.483000 2.483516 0.000000 C14H21NOS 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 0 230.22089999999992 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;3;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1473,-1.585,.4646;.2633,.764,1.7282;1.9313,.4308,.2099;2.5429,1.734,.5115;2.6039,-.4132,-.7792;2.1664,2.8215,-.5038;3.6543,-1.3502,-.1707;.8104,.0683,.8904;.6652,3.117,-.5555;4.3525,-2.1916,-1.2414;-1.4934,-1.4424,1.3038;-2.5313,-.7507,.4621;-2.706,.6359,.5426;-3.3258,-1.4817,-.4277;-3.6541,1.274,-.2546;-4.2749,-.8443,-1.2235;-4.4408,.5378,-1.14;3.6282,1.5951,.5325;2.2241,2.0274,1.5115;3.0758,.252,-1.5082;1.8565,-.9881,-1.331;2.7196,3.7286,-.2342;2.5225,2.5321,-1.4996;4.3907,-.7547,.3798;3.1652,-2.0002,.5606;.0973,2.2316,-.8512;.293,3.4298,.4231;.4498,3.9097,-1.2769;5.0989,-2.8551,-.7982;3.6336,-2.8141,-1.7831;4.8632,-1.5587,-1.9744;-1.7743,-2.4752,1.516;-1.3155,-.9225,2.244;-2.0843,1.2067,1.2211;-3.1986,-2.5575,-.4987;-3.7796,2.3488,-.1823;-4.8851,-1.4255,-1.906;-5.1795,1.0361,-1.7579; 0.6139675 0.2486667 0.2056975 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= 860 RedAO= T EigKep= 1.24D-06 NBF= 860 NBsUse= 860 1.00D-06 EigRej= -1.00D+00 NBFU= 860 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= 947 947 947 947 947 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1074.58841840002 -1074.63361643981 -0.045198039796 -1074.63348765349 0.000128786325 -1074.63385372297 -0.000366069486 -1074.63386361271 -0.000009889740 -1074.63386847901 -0.000004866298 -1074.63386906568 -0.000000586670 -1074.63386909444 -0.000000028756 -1074.63386910212 -0.000000007678 -1074.63386910255 -0.000000000437 -1074.63386910264 -0.000000000091 -1074.63386910262 0.000000000025 -1074.63386910 12 1.070713577164e+03 -5.215563788354e+03 1.721907431698e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413709901 LenY= 1412783495 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. PT18866.200S 2024-09-13T19:18:54.000 -88.85108 -19.09779 -14.35078 -10.29195 -10.21391 -10.20718 -10.20240 -10.18321 -10.17674 -10.17399 -10.17355 -10.17279 -10.17225 -10.17157 -10.16854 -10.16723 -10.15474 -7.93657 -5.89988 -5.89650 -5.89153 -1.05033 -0.94738 -0.86029 -0.80423 -0.79742 -0.78077 -0.74542 -0.74126 -0.70470 -0.69824 -0.65551 -0.61468 -0.60678 -0.60444 -0.58087 -0.54310 -0.51488 -0.50196 -0.49204 -0.47559 -0.46345 -0.46069 -0.45765 -0.44263 -0.43355 -0.42510 -0.42291 -0.41742 -0.41251 -0.40065 -0.39725 -0.38847 -0.37884 -0.36778 -0.36423 -0.35678 -0.35360 -0.35069 -0.34659 -0.34356 -0.34139 -0.33602 -0.26597 -0.25815 -0.25366 -0.25327 -0.23774 -0.02381 -0.01505 -0.00505 -0.00070 0.00455 0.01198 0.01334 0.01778 0.02130 0.02790 0.03404 0.03690 0.03880 0.04022 0.04292 0.05259 0.05738 0.06000 0.06385 0.06659 0.07010 0.07030 0.07578 0.08064 0.08413 0.08624 0.08999 0.09622 0.09735 0.10074 0.10415 0.11403 0.11544 0.11708 0.12425 0.12527 0.12912 0.13116 0.13389 0.13780 0.13971 0.14416 0.14740 0.15350 0.15460 0.15847 0.16206 0.16349 0.16612 0.16882 0.17377 0.17719 0.18134 0.18296 0.18521 0.18837 0.18951 0.19439 0.19555 0.19622 0.20005 0.20042 0.20484 0.20817 0.21034 0.21400 0.21706 0.22134 0.22301 0.22601 0.22783 0.23057 0.23508 0.23599 0.23818 0.24270 0.24339 0.24989 0.25307 0.25350 0.25818 0.26449 0.26771 0.26884 0.27176 0.27750 0.27967 0.28272 0.28646 0.29137 0.29661 0.30068 0.30728 0.31035 0.31287 0.31781 0.31891 0.32343 0.32568 0.33198 0.33412 0.33840 0.34108 0.34634 0.34763 0.35122 0.35558 0.35969 0.36732 0.37221 0.37355 0.37980 0.38165 0.38832 0.39281 0.39521 0.40021 0.40183 0.41279 0.41939 0.42315 0.42597 0.43055 0.43892 0.44094 0.44805 0.45099 0.45565 0.45983 0.46770 0.47371 0.47619 0.48400 0.48547 0.48961 0.49415 0.49791 0.50073 0.50495 0.51392 0.51469 0.51927 0.52769 0.52939 0.53962 0.54330 0.55000 0.55265 0.55570 0.55793 0.56024 0.56319 0.56912 0.57152 0.57750 0.57938 0.58694 0.58841 0.59127 0.59424 0.59932 0.60270 0.60518 0.60879 0.61297 0.61601 0.62058 0.62425 0.62975 0.63137 0.63556 0.63856 0.63993 0.64319 0.65505 0.66185 0.66678 0.66905 0.67279 0.67723 0.68294 0.68695 0.69249 0.69619 0.70184 0.70377 0.71433 0.71681 0.72123 0.72517 0.72957 0.73371 0.73725 0.74079 0.74401 0.74970 0.75390 0.76426 0.76619 0.77410 0.77628 0.78417 0.78663 0.79149 0.79729 0.80329 0.80906 0.81581 0.82606 0.83046 0.83858 0.84687 0.85469 0.85869 0.86955 0.87368 0.87861 0.89097 0.89675 0.90600 0.92106 0.92588 0.93569 0.93610 0.94060 0.95563 0.96232 0.96796 0.97378 0.97619 0.98195 0.99132 1.00174 1.00905 1.01652 1.02249 1.02315 1.03210 1.03940 1.04751 1.05671 1.06142 1.06455 1.07655 1.08402 1.08686 1.08994 1.09306 1.10252 1.10645 1.10787 1.11204 1.11716 1.12275 1.13180 1.13357 1.13819 1.14616 1.15167 1.15338 1.15657 1.16356 1.16765 1.17394 1.17978 1.18126 1.18876 1.19335 1.19738 1.20613 1.20812 1.20919 1.21897 1.22346 1.22748 1.23116 1.23456 1.24745 1.24970 1.25544 1.25878 1.26159 1.27264 1.27421 1.28000 1.28644 1.28944 1.29516 1.30647 1.30722 1.30836 1.31662 1.31817 1.32357 1.33071 1.33438 1.33809 1.34957 1.35141 1.35591 1.36515 1.36910 1.37335 1.37830 1.38741 1.39144 1.39428 1.40696 1.41111 1.41437 1.42200 1.42416 1.42824 1.43709 1.44030 1.44275 1.44413 1.44964 1.45253 1.46118 1.46874 1.47699 1.48130 1.48550 1.49178 1.49277 1.50655 1.50870 1.51649 1.52432 1.53049 1.53925 1.54564 1.55153 1.55482 1.56206 1.56781 1.57632 1.57852 1.58623 1.59298 1.60912 1.61241 1.62752 1.63866 1.64390 1.65655 1.66956 1.67856 1.68376 1.69139 1.69786 1.71158 1.71660 1.72517 1.73556 1.74399 1.74893 1.77361 1.77675 1.79493 1.80049 1.81936 1.84395 1.85482 1.85667 1.87510 1.87872 1.88261 1.88838 1.89912 1.91980 1.92537 1.93110 1.93861 1.94070 1.94614 1.96904 1.97322 1.97622 1.98631 1.99545 1.99609 2.01660 2.01793 2.02536 2.03978 2.04373 2.05761 2.06985 2.07449 2.09071 2.09905 2.10278 2.11360 2.11920 2.14172 2.14652 2.14898 2.17680 2.18788 2.19644 2.20731 2.22162 2.23482 2.25006 2.25639 2.26600 2.27878 2.29410 2.30425 2.31050 2.32694 2.33793 2.34380 2.35547 2.36327 2.39008 2.41190 2.41694 2.43455 2.46777 2.48256 2.48519 2.52020 2.54282 2.55031 2.57619 2.60289 2.63026 2.64100 2.64524 2.65446 2.67003 2.68045 2.69800 2.71910 2.73650 2.74185 2.77135 2.77781 2.78293 2.79344 2.79924 2.80194 2.81209 2.81753 2.82589 2.83334 2.84155 2.85181 2.86698 2.87424 2.88037 2.88793 2.89580 2.90449 2.90796 2.91212 2.91761 2.92794 2.93542 2.94054 2.94348 2.94895 2.95672 2.97038 2.98481 2.99375 3.01010 3.01832 3.03313 3.05463 3.06038 3.06549 3.07638 3.08133 3.09692 3.11199 3.11466 3.13180 3.13852 3.14118 3.14748 3.15247 3.15924 3.16837 3.17597 3.19200 3.19589 3.20287 3.21161 3.21360 3.23116 3.23978 3.24362 3.24803 3.25067 3.26839 3.26971 3.27535 3.28417 3.28690 3.29044 3.29740 3.31169 3.31447 3.33284 3.33605 3.34334 3.35481 3.35836 3.36349 3.37809 3.38952 3.39403 3.40994 3.41378 3.42090 3.43150 3.43992 3.46547 3.46947 3.47684 3.51074 3.52451 3.53208 3.54337 3.55213 3.55506 3.55916 3.57220 3.58047 3.60068 3.60607 3.61507 3.64179 3.65081 3.65940 3.67462 3.68213 3.68945 3.72217 3.72633 3.73081 3.73994 3.74383 3.77227 3.78330 3.79815 3.80726 3.82062 3.83105 3.84484 3.86116 3.87773 3.88636 3.89390 3.89631 3.91910 3.92809 3.94362 3.95796 3.97480 3.98612 3.98843 4.03082 4.08583 4.09853 4.10529 4.11827 4.15013 4.16329 4.16822 4.17621 4.18231 4.19756 4.19995 4.21913 4.22528 4.23243 4.24862 4.27250 4.29973 4.30275 4.30802 4.31142 4.31397 4.32036 4.33330 4.33702 4.34343 4.34671 4.36559 4.37059 4.37760 4.39188 4.39314 4.40727 4.41392 4.41741 4.43745 4.44669 4.45322 4.47412 4.47946 4.49098 4.49973 4.50674 4.51286 4.52231 4.53955 4.55422 4.55535 4.56387 4.57070 4.58096 4.58410 4.59241 4.60911 4.61774 4.62301 4.63046 4.63988 4.64462 4.67140 4.67809 4.70548 4.71120 4.71462 4.72394 4.73890 4.74862 4.76479 4.77436 4.78211 4.79393 4.79649 4.82792 4.84818 4.87574 4.89575 4.91318 4.92989 4.95474 4.96058 5.00745 5.01536 5.06206 5.11598 5.15291 5.18393 5.19224 5.22101 5.27540 5.29981 5.31733 5.34610 5.41479 5.41680 5.43516 5.46987 5.49201 5.55997 5.56369 5.56593 5.59647 5.67430 5.70949 5.73009 5.75778 5.78319 5.78808 5.80258 5.80665 5.82338 5.83465 5.84369 5.87558 5.90688 5.94719 5.95048 5.95476 5.97197 5.99847 6.00789 6.23469 6.33566 6.63805 6.64576 6.87902 7.09604 7.10571 7.14505 7.16557 7.16992 7.18292 7.18958 7.19124 7.20337 7.21021 7.24407 7.30324 7.30360 7.30729 7.31808 7.32233 7.32891 7.35020 7.36604 7.37117 7.38150 7.39431 7.41106 7.44507 7.45390 7.46928 7.47487 7.50622 7.52429 7.53632 7.55701 7.61459 7.64488 7.65409 7.68913 7.71785 7.72716 7.74069 7.75248 7.78668 7.86701 7.87558 7.90450 7.90789 7.93194 7.93630 7.94774 7.97688 7.97966 8.01400 8.04658 8.06748 8.09918 8.11275 8.12450 8.16747 8.19846 8.24630 8.29842 8.30982 8.32385 8.37614 8.43048 8.45941 8.46278 8.48372 8.51710 8.54687 8.56389 8.65359 9.39344 10.59905 10.65259 10.90838 11.21133 11.39086 14.47168 14.51230 14.70991 14.83424 15.09953 17.54869 17.97372 18.06013 23.94986 24.23719 24.27016 24.38090 24.42229 24.44397 24.51327 24.52125 24.95664 24.99013 25.12924 25.37341 25.41347 25.80097 36.14915 50.47643 189.61440 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 S O N 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 -0.366131 -0.626654 -0.050389 -0.084418 -0.657856 -0.126391 0.254424 0.490052 -0.571735 -0.675292 -0.521516 1.483037 -0.347133 -0.448780 -0.367021 -0.261798 -0.295435 0.137614 0.176017 0.154226 0.209529 0.132212 0.135885 0.123348 0.144511 0.189292 0.163314 0.136842 0.142726 0.155985 0.152582 0.152082 0.194584 0.157150 0.121426 0.133519 0.130154 0.130036 -0.00000 2.0351 -0.0836 -1.6718 2.6351 -103.2833 -107.4733 -115.8170 2.5767 0.7517 -1.5346 5.5746 1.3845 -6.9591 2.5767 0.7517 -1.5346 45.3994 5.6562 2.1195 -3.9746 5.2717 -19.8557 1.1945 -3.7350 2.5733 1.8199 -5255.9693 -1894.8572 -710.8826 -18.8267 137.6629 26.9089 6.8703 -2.7919 -6.3681 -1140.3118 -973.8031 -437.2425 6.1136 10.3602 13.6290 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 ALCAMI 2024-09-13T00:00:00.000 0 Single Point prosulfocarb CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1074.6338691 RMSD=3.190e-09 Dipole=-0.7979576,0.0900378,0.6556972 Quadrupole=4.2821169,1.0939368,-5.3760538,-1.6323424,0.8998135,-0.30865 PG=C01 [X(C14H21N1O1S1)] 0 -0.1579602965 -1.6444910621 -0.0841572248 0 -0.3618206912 0.3478528882 -1.8495786295 0 -2.0142418588 0.3118310491 -0.2790667716 0 -2.6736438318 1.489152426 -0.864295407 0 -2.6540671929 -0.3070079787 0.8832116209 0 -2.3357723468 2.7925082981 -0.1278895184 0 -3.6703471044 -1.3947493534 0.51509877 0 -0.881805187 -0.1568136969 -0.8696914273 0 -0.8462826321 3.1448681309 -0.1597694333 0 -4.3356636863 -1.9932805997 1.7564069167 0 1.4751500895 -1.6396652732 -0.9497199489 0 2.4882075131 -0.7376803373 -0.2984779897 0 2.6119530175 0.5990968888 -0.6952009295 0 3.3102579339 -1.217359789 0.7269117928 0 3.5372073858 1.4356292823 -0.0741287256 0 4.2365379563 -0.3818483283 1.3467740101 0 4.3515569646 0.9496255187 0.9482639436 0 -3.7531332743 1.310892137 -0.842424337 0 -2.3672596447 1.5572336362 -1.9079566705 0 -3.1489511378 0.4901500215 1.4455881442 0 -1.8852536863 -0.7138123912 1.5443719549 0 -2.9221948925 3.593904319 -0.5921108613 0 -2.6795281715 2.7260297409 0.9111390749 0 -4.4288777215 -0.9672465717 -0.1496658134 0 -3.1588241675 -2.177000906 -0.0532050004 0 -0.2458803557 2.3711545823 0.3247924498 0 -0.4872750586 3.2386397322 -1.1875527623 0 -0.6590729241 4.0885342928 0.3594662419 0 -5.0578764501 -2.7664986 1.4837269909 0 -3.5936881919 -2.4497111418 2.4188942615 0 -4.8681702662 -1.2280119288 2.3304613869 0 1.7933561696 -2.683047529 -0.9231953626 0 1.2769796666 -1.3550622582 -1.9820908399 0 1.968701237 0.9774282303 -1.4800190165 0 3.2226508661 -2.2522461584 1.042959703 0 3.6231260228 2.4692213002 -0.3911999511 0 4.8686869692 -0.7696626421 2.1379883975 0 5.0724225379 1.6016925165 1.4287508868