Gaussian 16 GINC-DEPAZ23 ALCAMI Optimization eptc CONF31 gas EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 52 52 386 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C9H19NOS)] C1[X(C9H19NOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 170.1674 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7359,-.5316,.2899;-.7207,1.7558,-.5295;.8097,.1473,-.0838;1.9101,1.0133,-.4725;1.1355,-1.1893,.3696;2.4341,1.8683,.6747;1.192,-2.2173,-.7543;-.4499,.6345,-.1688;3.6288,2.7101,.2511;1.5804,-3.5956,-.2413;-3.1909,.5265,.0568;-4.4333,-.2755,.4035;1.591,1.6523,-1.2961;2.7107,.378,-.8621;.4254,-1.5075,1.137;2.1035,-1.1398,.8765;1.628,2.5128,1.0296;2.7133,1.2246,1.5141;.2183,-2.2603,-1.247;1.9085,-1.8863,-1.5113;3.3703,3.3797,-.5706;3.9907,3.3264,1.0734;4.4607,2.0866,-.0818;1.6251,-4.3209,-1.053;2.5596,-3.5836,.2408;.8586,-3.9658,.4884;-3.0974,1.403,.6956;-3.2185,.8686,-.9762;-5.3201,.3437,.269;-4.5399,-1.151,-.2366;-4.419,-.614,1.4392; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485889/Gau-1577485.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485889/" 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 eptc CONF31 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 16 14 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 31.9720718 15.9949146 14.0030740 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 0 0 2 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 -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 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 12 8 11 8 4 5 8 6 13 14 7 15 16 9 17 18 10 19 20 21 22 23 24 25 26 12 27 28 29 30 31 1.7955 1.8141 1.2087 1.4533 1.4486 1.3532 1.5237 1.0901 1.0938 1.5241 1.0929 1.0938 1.5217 1.0914 1.094 1.5211 1.0921 1.0937 1.091 1.0895 1.0916 1.0894 1.0915 1.0911 1.5189 1.0886 1.0885 1.0899 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 9 9 17 5 5 5 10 10 19 1 1 2 6 6 6 21 21 22 7 7 7 24 24 25 1 1 1 12 12 27 11 11 11 29 29 30 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 12 12 12 11 5 8 8 6 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 2 3 3 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 99.3693 117.599 118.2607 124.1402 113.164 109.2475 107.6572 109.915 110.0254 106.5989 113.5736 110.0164 107.5921 110.2115 109.8426 105.2397 111.7625 108.7964 109.5856 110.1058 109.8029 106.6493 111.8362 109.0338 109.3047 110.1311 109.9012 106.4829 121.2196 114.6323 124.1462 111.2953 111.3212 111.5473 107.46 107.5466 107.4582 111.2515 111.5956 111.3493 107.4306 107.4313 107.5678 108.5847 108.9876 109.0008 111.1919 111.2099 107.8202 109.7147 111.7287 111.7349 107.7157 107.7206 108.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 27 27 27 28 28 28 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 11 11 11 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 12 12 12 2 3 12 27 28 6 13 14 6 13 14 7 15 16 7 15 16 1 2 1 2 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 -1.3159 179.1606 -179.7639 -58.4974 58.9397 -91.5861 145.6062 30.2218 88.5244 -34.2834 -149.6678 -89.3876 146.5474 32.4061 90.4949 -33.5701 -147.7114 178.3234 -1.1842 -1.5583 178.934 177.1421 -61.0643 55.1889 -60.4212 61.3725 177.6256 56.6719 178.4655 -65.2813 178.1653 -59.7986 56.2329 -57.8756 64.1605 -179.808 57.6325 179.6687 -64.2998 59.5265 179.3827 -60.5928 -61.51 58.3463 178.3708 -178.6453 -58.789 61.2355 -179.5781 -59.6035 60.6126 59.0173 178.992 -60.792 -57.9889 61.9858 -177.7982 -179.963 -60.5715 60.6355 60.1347 179.5261 -59.2668 -60.0332 59.3582 -179.4348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 398 A 386 A 598 398 854.3172252781 31 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= 386 RedAO= T EigKep= 7.78D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Berny optimization. local minimum Step number 9 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00304 0.00444 0.00462 0.00487 0.00509 0.00546 0.01022 0.01212 0.01363 0.02401 0.03685 0.03691 0.04233 0.04269 0.04741 0.04922 0.05007 0.05044 0.05474 0.05504 0.05548 0.05551 0.05564 0.05580 0.05597 0.05773 0.06655 0.08258 0.08279 0.09640 0.09748 0.10888 0.12104 0.12117 0.12912 0.13096 0.13644 0.15707 0.15990 0.16000 0.16000 0.16001 0.16004 0.16018 0.16046 0.16257 0.19345 0.21901 0.21918 0.21996 0.22488 0.22608 0.24517 0.24762 0.25400 0.26350 0.27227 0.29995 0.30016 0.30222 0.30291 0.31499 0.34324 0.34361 0.34373 0.34415 0.34508 0.34561 0.34628 0.34642 0.34662 0.34693 0.34715 0.34798 0.34832 0.34843 0.34874 0.34897 0.34959 0.34987 0.36553 0.37950 0.38667 0.41906 0.54639 0.98204 -1.60662822e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.45209 3.47577 2.30200 2.77405 2.76376 2.57348 2.89464 2.06194 2.06819 2.89691 2.06519 2.06919 2.89205 2.06662 2.07128 2.89176 2.06703 2.07022 2.06795 2.06514 2.06941 2.06482 2.06911 2.06824 2.88446 2.05917 2.05890 2.06649 2.06559 2.06559 1.70954 2.05688 2.05475 2.17155 1.96809 1.89086 1.87798 1.91793 1.92760 1.87864 1.98054 1.90902 1.87473 1.92340 1.92131 1.84970 1.95343 1.88733 1.90707 1.92531 1.92107 1.86730 1.95251 1.89455 1.90411 1.92463 1.92202 1.86362 2.10772 2.01178 2.16365 1.93745 1.94151 1.94317 1.87962 1.87976 1.87948 1.94111 1.94290 1.93850 1.87949 1.87947 1.87950 1.91494 1.88183 1.87934 1.95069 1.95189 1.88236 1.90990 1.94846 1.94932 1.88293 1.88273 1.88815 -0.02096 3.12866 3.12199 -1.03300 0.99386 -1.60511 2.55131 0.52487 1.53303 -0.59373 -2.62018 -1.53690 2.59086 0.59083 1.60840 -0.54702 -2.54706 3.11930 -0.01397 -0.02599 3.12392 3.12321 -1.03578 0.99083 -1.04857 1.07563 3.10224 1.02145 -3.13754 -1.11093 3.12383 -1.03170 0.99290 -1.01182 1.11583 3.14044 1.02226 -3.13328 -1.10867 1.04423 3.13697 -1.04980 -1.05799 1.03475 3.13116 -3.11460 -1.02186 1.07456 -3.14016 -1.04419 1.05003 1.03274 3.12870 -1.06026 -1.01952 1.07644 -3.11252 -3.14090 -1.05772 1.05882 1.05576 3.13894 -1.02770 -1.05672 1.02646 -3.14018 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -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 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -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 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 0.00000 0.00000 0.00000 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2.77406 2.76374 2.57349 2.89464 2.06195 2.06818 2.89691 2.06519 2.06919 2.89205 2.06661 2.07128 2.89176 2.06703 2.07021 2.06794 2.06514 2.06940 2.06481 2.06910 2.06824 2.88449 2.05917 2.05890 2.06648 2.06558 2.06559 1.70959 2.05694 2.05469 2.17155 1.96811 1.89089 1.87795 1.91794 1.92758 1.87863 1.98053 1.90900 1.87476 1.92337 1.92133 1.84970 1.95344 1.88732 1.90703 1.92531 1.92108 1.86732 1.95252 1.89453 1.90411 1.92464 1.92202 1.86362 2.10775 2.01179 2.16361 1.93744 1.94151 1.94318 1.87962 1.87976 1.87948 1.94111 1.94289 1.93850 1.87949 1.87947 1.87950 1.91496 1.88184 1.87935 1.95067 1.95188 1.88234 1.90989 1.94846 1.94933 1.88294 1.88273 1.88814 -0.02092 3.12876 3.12198 -1.03300 0.99385 -1.60560 2.55078 0.52435 1.53235 -0.59446 -2.62089 -1.53676 2.59105 0.59101 1.60874 -0.54663 -2.54667 3.11930 -0.01392 -0.02620 3.12377 3.12329 -1.03570 0.99091 -1.04844 1.07575 3.10236 1.02156 -3.13743 -1.11082 3.12380 -1.03173 0.99286 -1.01189 1.11576 3.14035 1.02218 -3.13335 -1.10876 1.04431 3.13704 -1.04972 -1.05791 1.03483 3.13124 -3.11455 -1.02181 1.07461 -3.14016 -1.04419 1.05003 1.03274 3.12871 -1.06026 -1.01951 1.07645 -3.11251 -3.14093 -1.05775 1.05879 1.05571 3.13889 -1.02775 -1.05673 1.02645 -3.14020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001158 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.033149e-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 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 12 8 11 8 4 5 8 6 13 14 7 15 16 9 17 18 10 19 20 21 22 23 24 25 26 12 27 28 29 30 31 1.8268 1.8393 1.2182 1.468 1.4625 1.3618 1.5318 1.0911 1.0944 1.533 1.0929 1.095 1.5304 1.0936 1.0961 1.5303 1.0938 1.0955 1.0943 1.0928 1.0951 1.0927 1.0949 1.0945 1.5264 1.0897 1.0895 1.0935 1.0931 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 9 9 17 5 5 5 10 10 19 1 1 2 6 6 6 21 21 22 7 7 7 24 24 25 1 1 1 12 12 27 11 11 11 29 29 30 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 12 12 12 11 5 8 8 6 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 2 3 3 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 97.9494 117.8505 117.7283 124.4209 112.7634 108.3386 107.6001 109.8893 110.4433 107.6382 113.4768 109.3786 107.4142 110.2026 110.0829 105.9802 111.9233 108.1361 109.2669 110.3121 110.0689 106.9886 111.8704 108.5496 109.0975 110.2731 110.1237 106.7777 120.7635 115.2664 123.9683 111.0077 111.2401 111.3355 107.6942 107.7026 107.6863 111.2172 111.3197 111.068 107.6867 107.6859 107.6875 109.7177 107.8208 107.6785 111.7663 111.8353 107.8512 109.4295 111.6387 111.6878 107.8839 107.8725 108.1829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 27 27 27 28 28 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 11 11 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 12 12 2 3 12 27 28 6 13 14 6 13 14 7 15 16 7 15 16 1 2 1 2 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 -1.201 179.2589 178.8766 -59.1865 56.9439 -91.9659 146.1794 30.0729 87.8362 -34.0185 -150.125 -88.0578 148.4456 33.8519 92.1546 -31.3421 -145.9358 178.7227 -0.8007 -1.4894 178.9872 178.9469 -59.3456 56.7705 -60.0784 61.6291 177.7452 58.5249 -179.7676 -63.6516 178.9824 -59.1122 56.8891 -57.9728 63.9326 179.9339 58.571 -179.5236 -63.5223 59.8301 179.7352 -60.1492 -60.6183 59.2868 179.4023 -178.4532 -58.548 61.5675 -179.9178 -59.8279 60.1625 59.1715 179.2614 -60.7483 -58.4143 61.6756 -178.334 -179.9602 -60.603 60.6659 60.4909 179.8481 -58.883 -60.5454 58.8118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0271996688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7359,-.5316,.2899;-.7207,1.7558,-.5295;.8097,.1473,-.0838;1.9101,1.0133,-.4725;1.1355,-1.1893,.3696;2.4341,1.8683,.6747;1.192,-2.2173,-.7543;-.4499,.6345,-.1688;3.6288,2.7101,.2511;1.5804,-3.5956,-.2413;-3.1909,.5265,.0568;-4.4332,-.2755,.4035;1.591,1.6523,-1.2961;2.7107,.378,-.8621;.4254,-1.5075,1.137;2.1035,-1.1398,.8765;1.628,2.5128,1.0296;2.7133,1.2246,1.5141;.2183,-2.2603,-1.247;1.9085,-1.8863,-1.5113;3.3703,3.3797,-.5706;3.9907,3.3264,1.0734;4.4607,2.0866,-.0818;1.6251,-4.3209,-1.053;2.5596,-3.5836,.2408;.8586,-3.9658,.4884;-3.0974,1.403,.6956;-3.2185,.8686,-.9762;-5.3201,.3437,.269;-4.5399,-1.151,-.2366;-4.419,-.614,1.4392; 0.000000 2.633309 0.000000 2.660896 2.264558 0.000000 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0.000000 2.407725 2.677600 4.180615 5.149841 5.003720 5.519831 5.862451 2.882581 6.815526 6.978002 1.089666 2.179630 5.064612 6.101431 4.610961 5.800246 4.796614 5.867714 5.386440 6.447638 6.797742 7.294754 7.596595 7.704894 7.608799 6.730967 0.000000 2.405655 2.628091 4.166685 5.118937 5.014570 5.918782 5.442697 2.858663 7.122680 6.658393 1.089521 2.180373 4.813538 5.925976 4.836153 5.982125 5.407782 6.417212 4.722761 5.904130 6.956738 7.809903 7.768856 7.178321 7.446710 6.543418 1.761335 0.000000 3.733129 4.855985 6.188498 7.323399 6.731913 7.916736 7.212091 4.918718 9.231704 8.122041 2.153179 1.093538 7.180734 8.151452 6.191289 7.676641 7.274201 8.224923 6.456234 7.905291 9.169328 9.775962 9.944088 8.646593 8.951118 7.694662 2.514553 2.515834 0.000000 2.967453 4.812157 5.580072 6.870932 5.830793 7.703696 6.022475 4.503427 9.085486 6.777369 2.180628 1.093062 6.838791 7.519482 5.274016 6.852839 7.281074 7.920011 5.166531 6.782753 9.114679 9.752795 9.633759 7.183175 7.697413 6.310285 3.091631 2.538053 1.767693 0.000000 2.968749 4.839532 5.590031 6.893678 5.820658 7.399560 6.405500 4.518455 8.845112 7.092285 2.181238 1.093063 7.018439 7.658702 5.066379 6.693013 6.836739 7.478798 5.781821 7.262497 8.993038 9.342834 9.494198 7.711159 7.854162 6.504556 2.538265 3.092535 1.767566 1.770661 0.000000 C9H19NOS 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8876,.19,-.2713;-.4071,-1.807,.6865;.79,.0336,.0769;2.0465,-.6008,.4937;.8588,1.3827,-.4836;2.683,-1.4415,-.6174;.7819,2.4886,.5752;-.3612,-.6766,.2349;4.0039,-2.0725,-.171;.8822,3.8825,-.0481;-3.0821,-1.1561,.1083;-4.5013,-.6881,-.2027;1.8427,-1.2278,1.3631;2.7292,.1938,.8106;.0623,1.5101,-1.2209;1.7992,1.459,-1.0394;1.97,-2.2183,-.9074;2.8463,-.8114,-1.4993;-.1609,2.3839,1.1199;1.5863,2.343,1.3046;3.8537,-2.7272,.693;4.4457,-2.6731,-.97;4.7346,-1.3081,.1135;.8277,4.662,.7157;1.8265,4.0105,-.5872;.0677,4.0554,-.7584;-2.8042,-2.026,-.4862;-2.9628,-1.4177,1.1592;-5.2074,-1.4914,.0253;-4.7789,.1829,.3966;-4.6187,-.4276,-1.2577; 0.8632609 0.4765276 0.3241072 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= 397 397 397 397 397 MxSgAt= 31 MxSgA2= 31. 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= 386 RedAO= T EigKep= 8.36D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 397 397 397 397 397 MxSgAt= 31 MxSgA2= 31. 1 3.61794980e-01 7.48044534e-01 -2.56300524e-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 16 8 7 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 -0.002509971 -0.010455614 0.003742163 -0.003901992 0.016464459 -0.005421508 0.002053181 -0.000115337 0.000192512 0.005343633 0.002087740 -0.004566150 0.002279717 -0.004969843 0.005054839 -0.000126726 0.000972177 0.002938345 0.000000670 -0.000901716 -0.003440392 0.001354532 -0.005637446 0.001983139 0.002436601 0.002070741 -0.000226180 0.000579011 -0.003308928 0.000245773 -0.003922290 0.004544869 -0.001088579 -0.003668740 -0.000891025 0.000562651 -0.001847445 0.000755975 -0.000102021 0.000761006 -0.000844805 0.000016967 -0.000762982 0.000229780 -0.000144838 0.001092174 0.000228906 0.000217807 -0.001890354 0.000457774 -0.000041492 0.000130399 -0.001494541 0.000882602 -0.001151342 0.000351833 -0.000205484 0.001037134 0.000993297 -0.000737037 -0.000829331 0.001296310 -0.001799072 0.000741126 0.001325528 0.001817607 0.001612184 -0.001587166 -0.000787454 0.000056737 -0.001544025 -0.001738125 0.002106308 0.000391710 0.001103922 -0.001648349 -0.000475594 0.001668822 0.001403670 0.000901431 0.000465629 0.001377894 0.000391563 -0.001102975 -0.001928029 0.001423197 -0.000340443 -0.000227728 -0.001904926 -0.001356284 0.000049303 -0.000756325 0.002205256 0.016464459 0.002872070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -882.791081599243 -882.791083781909 -0.000002182666 -882.791083791698 -0.000000009789 -882.791083805290 -0.000000013592 -882.791083806520 -0.000000001230 -882.791083806913 -0.000000000393 -882.791083806904 0.000000000008 -882.791083806891 0.000000000014 -882.791083807 8 8.799582302020e+02 -3.768101165295e+03 1.158083173341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415252839 LenY= 1415093994 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) PT13313.500S 2024-09-12T03:33:20.000 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 S O N 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 0.130609 -0.288995 0.397203 -0.350334 -0.621022 0.097294 0.119822 -0.218038 -0.599576 -0.630330 -0.367121 -0.543254 0.182104 0.139681 0.167575 0.151523 0.159483 0.124587 0.153098 0.130986 0.139596 0.142131 0.130189 0.144685 0.131800 0.137011 0.193044 0.196097 0.147747 0.151087 0.151318 -0.00000 -88.84723 -19.09496 -14.34782 -10.29087 -10.21527 -10.20690 -10.19815 -10.17630 -10.17095 -10.17054 -10.16877 -10.16425 -7.93400 -5.89760 -5.89388 -5.88831 -1.05015 -0.94674 -0.80669 -0.79862 -0.78208 -0.72672 -0.70506 -0.68388 -0.61735 -0.61303 -0.59622 -0.54294 -0.50654 -0.49089 -0.46460 -0.46241 -0.45874 -0.45367 -0.43751 -0.42516 -0.40791 -0.40249 -0.39846 -0.38920 -0.38008 -0.37751 -0.36617 -0.35939 -0.35900 -0.35407 -0.34677 -0.33935 -0.33046 -0.26206 -0.25462 -0.23842 -0.00298 -0.00103 0.01021 0.01424 0.02068 0.02562 0.02762 0.03013 0.03780 0.04281 0.04623 0.05121 0.05441 0.06146 0.06332 0.06741 0.07147 0.07293 0.08293 0.08534 0.08550 0.09104 0.09672 0.10243 0.10635 0.10795 0.11291 0.12214 0.12975 0.13437 0.14004 0.14217 0.14295 0.14764 0.14946 0.15513 0.16302 0.16510 0.16768 0.17164 0.17575 0.18198 0.19206 0.19341 0.20362 0.20382 0.20847 0.21226 0.21621 0.21638 0.22348 0.23097 0.23283 0.23701 0.23845 0.24212 0.24326 0.24790 0.25558 0.25991 0.26913 0.26942 0.27544 0.27883 0.28524 0.29175 0.30328 0.30813 0.32107 0.32687 0.33282 0.33751 0.34400 0.35500 0.35848 0.37044 0.37237 0.38496 0.38940 0.40108 0.41323 0.42051 0.42473 0.42968 0.43922 0.45026 0.45509 0.46369 0.47300 0.48887 0.50234 0.50875 0.51142 0.52538 0.53163 0.54760 0.55383 0.57973 0.58546 0.59235 0.60049 0.61952 0.62353 0.62793 0.63817 0.64482 0.65347 0.65497 0.66203 0.66427 0.66804 0.66891 0.67488 0.67909 0.68735 0.69367 0.69990 0.71254 0.72184 0.73209 0.73930 0.74299 0.74752 0.74994 0.75805 0.76673 0.78178 0.78671 0.82443 0.83555 0.86359 0.87246 0.88002 0.89220 0.90261 0.92776 0.94105 0.94525 0.95799 0.97657 0.98927 0.99297 1.01921 1.02943 1.05058 1.07047 1.09384 1.09763 1.12865 1.15600 1.17918 1.20432 1.22617 1.23326 1.23822 1.25343 1.27661 1.28714 1.32576 1.33316 1.35790 1.39037 1.39515 1.42316 1.43987 1.44450 1.45475 1.45599 1.47561 1.49886 1.51189 1.52666 1.53885 1.54075 1.54593 1.55162 1.55717 1.56144 1.56888 1.57675 1.58529 1.59046 1.59452 1.61290 1.61646 1.62283 1.62524 1.63474 1.65524 1.67807 1.68397 1.69046 1.70092 1.71390 1.71934 1.73163 1.73862 1.76199 1.76588 1.76957 1.79260 1.80241 1.81733 1.82182 1.83635 1.85483 1.86080 1.87237 1.90890 1.92732 1.94467 1.95508 1.97653 2.01060 2.02966 2.03921 2.05656 2.07931 2.09879 2.10744 2.12284 2.12626 2.12728 2.16593 2.16853 2.17612 2.18555 2.18811 2.22779 2.26734 2.28394 2.28804 2.33869 2.34364 2.35070 2.36324 2.36834 2.41199 2.43277 2.44907 2.46350 2.47774 2.48647 2.49036 2.49751 2.52935 2.53784 2.54228 2.55034 2.55915 2.56503 2.57676 2.58264 2.58424 2.59469 2.60088 2.61544 2.62144 2.62642 2.63357 2.64100 2.64924 2.65759 2.67703 2.68273 2.71357 2.72216 2.73907 2.77311 2.78984 2.79339 2.80929 2.81724 2.83531 2.84683 2.87401 2.89313 2.90707 2.93283 2.94711 2.95330 2.95455 3.05575 3.06854 3.10470 3.13047 3.18706 3.31072 3.34891 3.35960 3.39034 3.48265 3.51384 3.61922 3.71395 3.74548 3.77775 3.78793 3.79901 3.80065 3.80516 3.80570 3.82239 3.82733 3.84187 3.88276 3.95479 3.97057 4.13744 4.14785 4.16400 4.29942 4.30570 4.88118 4.91814 5.08822 5.27128 5.76705 7.96314 17.33989 17.48923 17.54611 23.82027 23.84721 23.88397 23.88913 23.90042 23.92737 23.95445 23.96983 23.97331 35.55219 50.01610 189.13447 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 S O N 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 0.107579 -0.287901 0.391764 -0.353113 -0.603216 0.099454 0.119568 -0.203836 -0.604170 -0.631990 -0.365733 -0.552282 0.183858 0.140470 0.164355 0.151677 0.160227 0.124669 0.153873 0.131160 0.140868 0.142871 0.130863 0.145590 0.132719 0.137992 0.194538 0.197425 0.148141 0.151420 0.151161 -0.00000 4.17845784e-01 7.23322113e-01 -2.42475472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0621 1.8385 -0.6163 2.2109 -75.5863 -87.0125 -85.7932 2.5758 -0.2909 2.1252 7.2110 -4.2152 -2.9959 2.5758 -0.2909 2.1252 -23.7442 5.5192 3.4743 1.3460 -14.6552 2.0391 0.8674 -1.0552 -3.5452 -0.4536 -2971.4132 -1704.5546 -243.2205 56.5203 -11.6867 1.7616 20.9037 -2.6570 -3.2262 -771.4973 -546.2376 -317.9592 0.0383 1.7975 -0.0289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -882.7910838 4.198E-9 5.977E-6 5.7473306,-3.7552381,-1.9920926,-0.1329342,-0.4189337,1.4929428 C01 [X(C9H19N1O1S1)] 0.5547645 -0.6465426 0.1755088 0.000003216 0.000022173 -0.000006211 0.000004925 0.000004185 -0.000000885 0.000016769 -0.000003970 -0.000008895 -0.000003735 0.000004741 -0.000011138 -0.000005539 -0.000000148 0.000009665 0.000000734 0.000005990 0.000007358 0.000002126 -0.000001751 -0.000005697 -0.000020266 -0.000016964 0.000015263 0.000005396 0.000003172 0.000000197 0.000001891 -0.000007174 -0.000000724 0.000010232 -0.000006284 -0.000000075 -0.000018689 -0.000006187 0.000004560 0.000000798 -0.000003179 0.000002079 -0.000001170 0.000000327 0.000005809 0.000001729 0.000002164 -0.000006928 -0.000000345 -0.000001115 0.000000234 0.000001878 -0.000002515 -0.000003363 -0.000000673 -0.000000784 -0.000005593 0.000000212 0.000000934 0.000001910 -0.000002804 -0.000000264 0.000003729 -0.000000005 -0.000002696 0.000001892 -0.000000936 -0.000001278 -0.000003497 -0.000003403 0.000001126 0.000001092 -0.000000498 0.000001944 0.000003179 -0.000003477 0.000001166 -0.000001884 0.000001530 0.000002290 -0.000001982 -0.000000126 -0.000000856 -0.000000021 -0.000001187 -0.000000079 0.000001054 0.000007302 0.000000242 -0.000000368 0.000002267 0.000003432 0.000002790 0.000001850 0.000001357 -0.000003551 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7655,-.5707,.3285;-.7231,1.7313,-.5151;.8197,.1118,-.0796;1.918,.9992,-.4811;1.1613,-1.2356,.375;2.4318,1.8658,.6728;1.2483,-2.26,-.7621;-.4491,.6013,-.1519;3.5927,2.7641,.2397;1.6318,-3.6498,-.2492;-3.2043,.5489,.0847;-4.4976,-.1989,.3977;1.5655,1.6352,-1.2946;2.723,.3716,-.8757;.4333,-1.5618,1.122;2.1214,-1.1715,.8976;1.5991,2.4722,1.0401;2.7455,1.2182,1.4996;.281,-2.2976,-1.2714;1.981,-1.9152,-1.4999;3.288,3.4369,-.5678;3.9473,3.3804,1.0696;4.4406,2.1728,-.1217;1.6921,-4.3708,-1.068;2.6047,-3.6344,.2528;.8935,-4.0221,.4679;-3.069,1.4123,.7356;-3.1789,.9006,-.9462;-5.3496,.4706,.2506;-4.6324,-1.0629,-.2581;-4.5211,-.5493,1.4328; Gaussian 16 GINC-DEPAZ23 ALCAMI Optimization eptc CONF31 gas EM64L-G16RevC.01 87 C1[X(C9H19NOS)] 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7655,-.5707,.3285;-.7231,1.7313,-.5151;.8197,.1118,-.0796;1.918,.9992,-.4811;1.1613,-1.2356,.375;2.4318,1.8658,.6728;1.2483,-2.26,-.7621;-.4491,.6013,-.1519;3.5927,2.7641,.2397;1.6318,-3.6498,-.2492;-3.2043,.5489,.0847;-4.4976,-.1989,.3977;1.5655,1.6352,-1.2946;2.723,.3716,-.8757;.4333,-1.5618,1.122;2.1214,-1.1715,.8976;1.5991,2.4722,1.0401;2.7455,1.2182,1.4996;.281,-2.2976,-1.2714;1.9809,-1.9152,-1.4999;3.288,3.4369,-.5678;3.9473,3.3804,1.0696;4.4406,2.1728,-.1217;1.6921,-4.3708,-1.068;2.6047,-3.6344,.2528;.8935,-4.0221,.4679;-3.069,1.4123,.7356;-3.1789,.9006,-.9462;-5.3496,.4706,.2506;-4.6324,-1.0629,-.2581;-4.5211,-.5493,1.4328; Optimization eptc CONF31 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 16 14 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 31.9720718 15.9949146 14.0030740 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 0 0 2 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 13.6000000 5.6000000 4.5500000 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 (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 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 12 8 11 8 4 5 8 6 13 14 7 15 16 9 17 18 10 19 20 21 22 23 24 25 26 12 27 28 29 30 31 1.8268 1.8393 1.2182 1.468 1.4625 1.3618 1.5318 1.0911 1.0944 1.533 1.0929 1.095 1.5304 1.0936 1.0961 1.5303 1.0938 1.0955 1.0943 1.0928 1.0951 1.0927 1.0949 1.0945 1.5264 1.0897 1.0895 1.0935 1.0931 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 9 9 17 5 5 5 10 10 19 1 1 2 6 6 6 21 21 22 7 7 7 24 24 25 1 1 1 12 12 27 11 11 11 29 29 30 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 12 12 12 11 5 8 8 6 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 2 3 3 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 97.9494 117.8505 117.7283 124.4209 112.7634 108.3386 107.6001 109.8893 110.4433 107.6382 113.4768 109.3786 107.4142 110.2026 110.0829 105.9802 111.9233 108.1361 109.2669 110.3121 110.0689 106.9886 111.8704 108.5496 109.0975 110.2731 110.1237 106.7777 120.7635 115.2664 123.9683 111.0077 111.2401 111.3355 107.6942 107.7026 107.6863 111.2172 111.3197 111.068 107.6867 107.6859 107.6875 109.7177 107.8208 107.6785 111.7663 111.8353 107.8512 109.4295 111.6387 111.6878 107.8839 107.8725 108.1829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 27 27 27 28 28 28 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 11 11 11 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 12 12 12 2 3 12 27 28 6 13 14 6 13 14 7 15 16 7 15 16 1 2 1 2 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 -1.201 179.2589 178.8766 -59.1865 56.9439 -91.9659 146.1794 30.0729 87.8362 -34.0185 -150.125 -88.0578 148.4456 33.8519 92.1546 -31.3421 -145.9358 178.7227 -0.8007 -1.4894 178.9872 178.9469 -59.3456 56.7705 -60.0784 61.6291 177.7452 58.5249 -179.7676 -63.6516 178.9824 -59.1122 56.8891 -57.9728 63.9326 179.9339 58.571 -179.5236 -63.5223 59.8301 179.7352 -60.1492 -60.6183 59.2868 179.4023 -178.4532 -58.548 61.5675 -179.9178 -59.8279 60.1625 59.1715 179.2614 -60.7483 -58.4143 61.6756 -178.334 -179.9602 -60.603 60.6659 60.4909 179.8481 -58.883 -60.5454 58.8118 -179.9193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00217 0.00219 0.00260 0.00283 0.00289 0.00330 0.00390 0.00592 0.01103 0.01783 0.03538 0.03597 0.03890 0.03901 0.04286 0.04299 0.04423 0.04534 0.04538 0.04549 0.04559 0.04579 0.04586 0.04814 0.04943 0.05052 0.06653 0.06953 0.06975 0.08339 0.08522 0.08548 0.10507 0.10590 0.11248 0.12131 0.12141 0.12265 0.13305 0.13478 0.13657 0.13676 0.13806 0.13842 0.15996 0.16038 0.16636 0.17699 0.17876 0.18463 0.19095 0.20094 0.21958 0.23424 0.23903 0.25985 0.27439 0.27559 0.29392 0.29836 0.30095 0.32054 0.32407 0.32472 0.32532 0.32835 0.32896 0.33006 0.33112 0.33172 0.33195 0.33227 0.33319 0.33570 0.33595 0.33736 0.34087 0.34125 0.34139 0.34497 0.34858 0.35683 0.39053 0.40947 0.48416 0.79016 Angle between quadratic step and forces= 74.33 degrees. 1 2 0.00062461 0.00000020 0.00000015 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 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 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 3.45209 3.47577 2.30200 2.77405 2.76376 2.57348 2.89464 2.06194 2.06819 2.89691 2.06519 2.06919 2.89205 2.06662 2.07128 2.89176 2.06703 2.07022 2.06795 2.06514 2.06941 2.06482 2.06911 2.06824 2.88446 2.05917 2.05890 2.06649 2.06559 2.06559 1.70954 2.05688 2.05475 2.17155 1.96809 1.89086 1.87798 1.91793 1.92760 1.87864 1.98054 1.90902 1.87473 1.92340 1.92131 1.84970 1.95343 1.88733 1.90707 1.92531 1.92107 1.86730 1.95251 1.89455 1.90411 1.92463 1.92202 1.86362 2.10772 2.01178 2.16365 1.93745 1.94151 1.94317 1.87962 1.87976 1.87948 1.94111 1.94290 1.93850 1.87949 1.87947 1.87950 1.91494 1.88183 1.87934 1.95069 1.95189 1.88236 1.90990 1.94846 1.94932 1.88293 1.88273 1.88815 -0.02096 3.12866 3.12199 -1.03300 0.99386 -1.60511 2.55131 0.52487 1.53303 -0.59373 -2.62018 -1.53690 2.59086 0.59083 1.60840 -0.54702 -2.54706 3.11930 -0.01397 -0.02599 3.12392 3.12321 -1.03578 0.99083 -1.04857 1.07563 3.10224 1.02145 -3.13754 -1.11093 3.12383 -1.03170 0.99290 -1.01182 1.11583 3.14044 1.02226 -3.13328 -1.10867 1.04423 3.13697 -1.04980 -1.05799 1.03475 3.13116 -3.11460 -1.02186 1.07456 -3.14016 -1.04419 1.05003 1.03274 3.12870 -1.06026 -1.01952 1.07644 -3.11252 -3.14090 -1.05772 1.05882 1.05576 3.13894 -1.02770 -1.05672 1.02646 -3.14018 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -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 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -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 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00012 -0.00006 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00005 0.00009 -0.00008 -0.00001 -0.00000 0.00003 -0.00005 0.00002 -0.00003 0.00003 -0.00003 -0.00002 0.00004 -0.00003 0.00003 0.00002 0.00001 -0.00003 -0.00007 0.00001 0.00003 0.00005 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00006 -0.00009 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00006 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00014 0.00022 0.00012 0.00012 0.00012 -0.00082 -0.00086 -0.00089 -0.00108 -0.00113 -0.00115 0.00022 0.00029 0.00026 0.00050 0.00057 0.00054 0.00001 0.00009 -0.00027 -0.00019 0.00010 0.00010 0.00011 0.00015 0.00016 0.00016 0.00019 0.00019 0.00020 -0.00002 -0.00002 -0.00004 -0.00010 -0.00009 -0.00011 -0.00007 -0.00007 -0.00009 -0.00005 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 -0.00011 -0.00012 -0.00011 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00006 0.00005 0.00005 -0.00012 -0.00006 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00005 0.00009 -0.00008 -0.00001 -0.00000 0.00003 -0.00005 0.00002 -0.00003 0.00003 -0.00003 -0.00002 0.00004 -0.00003 0.00003 0.00002 0.00001 -0.00003 -0.00007 0.00001 0.00003 0.00005 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00006 -0.00009 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00006 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00014 0.00022 0.00012 0.00012 0.00012 -0.00082 -0.00086 -0.00089 -0.00108 -0.00113 -0.00115 0.00022 0.00029 0.00026 0.00050 0.00057 0.00054 0.00001 0.00009 -0.00027 -0.00019 0.00010 0.00010 0.00011 0.00015 0.00016 0.00016 0.00019 0.00019 0.00020 -0.00002 -0.00002 -0.00004 -0.00010 -0.00009 -0.00011 -0.00007 -0.00007 -0.00009 -0.00005 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 -0.00011 -0.00012 -0.00011 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00006 0.00005 0.00005 3.45197 3.47571 2.30202 2.77406 2.76375 2.57351 2.89466 2.06194 2.06817 2.89693 2.06517 2.06919 2.89205 2.06660 2.07127 2.89177 2.06703 2.07020 2.06794 2.06513 2.06940 2.06481 2.06909 2.06823 2.88450 2.05917 2.05890 2.06647 2.06557 2.06557 1.70959 2.05697 2.05467 2.17154 1.96809 1.89090 1.87793 1.91795 1.92757 1.87867 1.98051 1.90900 1.87477 1.92337 1.92133 1.84972 1.95344 1.88730 1.90700 1.92532 1.92109 1.86735 1.95252 1.89451 1.90410 1.92464 1.92203 1.86363 2.10775 2.01184 2.16357 1.93743 1.94151 1.94317 1.87962 1.87977 1.87949 1.94112 1.94288 1.93849 1.87950 1.87948 1.87951 1.91497 1.88183 1.87936 1.95067 1.95187 1.88235 1.90985 1.94845 1.94931 1.88296 1.88277 1.88816 -0.02083 3.12887 3.12210 -1.03288 0.99398 -1.60593 2.55045 0.52398 1.53195 -0.59486 -2.62133 -1.53668 2.59115 0.59108 1.60890 -0.54645 -2.54652 3.11931 -0.01388 -0.02626 3.12373 3.12332 -1.03567 0.99094 -1.04841 1.07579 3.10240 1.02164 -3.13735 -1.11073 3.12381 -1.03172 0.99286 -1.01191 1.11574 3.14033 1.02218 -3.13335 -1.10876 1.04419 3.13691 -1.04985 -1.05802 1.03471 3.13114 -3.11471 -1.02198 1.07445 -3.14019 -1.04422 1.04999 1.03273 3.12870 -1.06027 -1.01955 1.07642 -3.11256 -3.14087 -1.05770 1.05885 1.05578 3.13895 -1.02769 -1.05666 1.02651 -3.14013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002242 0.000625 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.471237e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 598 398 52 52 847.2958134518 31 31 31 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 -0.0271355061 0.000000 2.664111 0.000000 2.704689 2.278663 0.000000 4.085069 2.740808 1.467963 0.000000 3.001739 3.625689 1.462516 2.509941 0.000000 4.865388 3.373748 2.498267 1.531777 3.364734 0.000000 3.623018 4.458458 2.505058 3.339174 1.532981 4.525695 0.000000 1.826770 1.218165 1.361828 2.422763 2.499042 3.252494 3.382394 0.000000 6.311774 4.501322 3.850460 2.537521 4.682676 1.530409 5.633968 4.600789 0.000000 4.621289 5.879827 3.852062 4.663606 2.537599 5.649073 1.530255 4.734067 6.724770 0.000000 1.839298 2.813204 4.050912 5.172996 4.725143 5.817641 5.332206 2.765766 7.150468 6.413123 0.000000 2.758135 4.336569 5.347642 6.585341 5.753110 7.235640 6.213577 4.163204 8.617202 7.063745 1.526392 0.000000 4.312339 2.419585 2.086481 1.091132 3.345557 2.161973 3.944278 2.536469 2.781681 5.387877 5.082643 6.556605 0.000000 4.741854 3.722144 2.079491 1.094437 2.566434 2.171457 3.018848 3.261802 2.779273 4.213730 6.007227 7.354222 1.764100 0.000000 2.539010 3.855075 2.096176 3.366399 1.092854 3.992989 2.168288 2.660869 5.428923 2.770612 4.331624 5.166786 4.164459 3.601640 0.000000 3.973990 4.302683 2.072784 2.579612 1.094966 3.061430 2.168351 3.294207 4.252870 2.774294 5.655369 6.708682 3.604567 2.426563 1.747043 0.000000 4.591925 2.891356 2.726236 2.141305 3.792315 1.093606 5.075895 3.019325 2.167971 6.256372 5.261554 6.687047 2.480381 3.057103 4.199841 3.683725 0.000000 4.992032 4.043890 2.725172 2.157713 3.129766 1.096077 4.410764 3.648767 2.166742 5.291138 6.152183 7.462182 3.061643 2.521754 3.635530 2.542196 1.760063 0.000000 3.119291 4.220411 2.741509 3.764719 2.147872 5.073395 1.093823 3.192122 6.234681 2.167505 4.699831 5.479521 4.137352 3.639354 2.508532 3.059336 5.461765 5.110055 0.000000 4.380283 4.645243 2.734020 3.087994 2.156176 4.384020 1.095511 3.749003 5.245911 2.166877 5.955609 6.965505 3.580531 2.483907 3.065054 2.514166 5.083933 4.404499 1.757382 0.000000 6.511665 4.358941 4.169793 2.797661 5.219582 2.177253 6.054200 4.709547 1.094309 7.284672 7.135502 8.646738 2.596388 3.132093 5.999283 4.974567 2.523520 3.080723 6.513189 5.587680 0.000000 6.985403 5.200268 4.667555 3.491809 5.436134 2.179039 6.515676 5.342648 1.092824 7.518294 7.754461 9.196631 3.782551 3.786250 6.064313 4.907521 2.517864 2.510835 7.152711 6.205801 1.765992 0.000000 6.800408 5.197448 4.166656 2.805443 4.755856 2.181938 5.500146 5.136194 1.095083 6.466019 7.818186 9.262092 3.151370 2.600601 5.617177 4.195576 3.084393 2.532426 6.213636 4.966044 1.767909 1.766527 0.000000 5.324100 6.585890 4.672473 5.406691 3.491899 6.517074 2.178489 5.490480 7.498583 1.092655 7.036086 7.606925 6.011626 4.856978 3.777701 3.779292 7.160918 6.240092 2.516098 2.509981 7.984812 8.350801 7.160238 0.000000 5.337685 6.360387 4.163081 4.741379 2.802252 5.518917 2.181485 5.237430 6.474342 1.094923 7.160496 7.890909 5.589602 4.163646 3.125091 2.591344 6.238705 5.012183 3.083829 2.533185 7.151493 7.188679 6.102046 1.766266 0.000000 4.359108 6.056480 4.170674 5.211873 2.800873 6.088971 2.177990 4.854090 7.306855 1.094465 6.150813 6.609494 5.963512 4.945447 2.587027 3.133369 6.557509 5.652876 2.524705 3.081250 7.902095 8.030235 7.162899 1.765887 1.767737 0.000000 2.407725 2.677600 4.180615 5.149841 5.003720 5.519831 5.862451 2.882581 6.815526 6.978002 1.089666 2.179630 5.064612 6.101431 4.610961 5.800246 4.796614 5.867714 5.386440 6.447638 6.797742 7.294754 7.596595 7.704894 7.608799 6.730967 0.000000 2.405655 2.628091 4.166685 5.118937 5.014570 5.918782 5.442697 2.858663 7.122680 6.658393 1.089521 2.180373 4.813538 5.925976 4.836153 5.982125 5.407782 6.417212 4.722761 5.904130 6.956738 7.809903 7.768856 7.178321 7.446710 6.543418 1.761335 0.000000 3.733129 4.855985 6.188498 7.323399 6.731913 7.916736 7.212091 4.918718 9.231704 8.122041 2.153179 1.093538 7.180734 8.151452 6.191289 7.676641 7.274201 8.224923 6.456234 7.905291 9.169328 9.775962 9.944088 8.646593 8.951118 7.694662 2.514553 2.515834 0.000000 2.967453 4.812157 5.580072 6.870932 5.830793 7.703696 6.022475 4.503427 9.085486 6.777369 2.180628 1.093062 6.838791 7.519482 5.274016 6.852839 7.281074 7.920011 5.166531 6.782753 9.114679 9.752795 9.633759 7.183175 7.697413 6.310285 3.091631 2.538053 1.767693 0.000000 2.968749 4.839532 5.590031 6.893678 5.820658 7.399560 6.405500 4.518455 8.845112 7.092285 2.181238 1.093063 7.018439 7.658702 5.066379 6.693013 6.836739 7.478798 5.781821 7.262497 8.993038 9.342834 9.494198 7.711159 7.854162 6.504556 2.538265 3.092535 1.767566 1.770661 0.000000 C9H19NOS 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8876,.19,-.2713;-.4071,-1.807,.6865;.79,.0336,.0769;2.0465,-.6008,.4937;.8588,1.3827,-.4836;2.683,-1.4415,-.6174;.7819,2.4886,.5752;-.3612,-.6766,.2349;4.0039,-2.0725,-.171;.8822,3.8825,-.0481;-3.0821,-1.1561,.1083;-4.5013,-.6881,-.2027;1.8427,-1.2278,1.3631;2.7292,.1938,.8106;.0623,1.5101,-1.2209;1.7992,1.459,-1.0394;1.97,-2.2183,-.9074;2.8463,-.8114,-1.4993;-.1609,2.3839,1.1199;1.5863,2.343,1.3046;3.8537,-2.7272,.693;4.4457,-2.6731,-.97;4.7346,-1.3081,.1135;.8277,4.662,.7157;1.8265,4.0105,-.5872;.0677,4.0554,-.7584;-2.8042,-2.026,-.4862;-2.9628,-1.4177,1.1592;-5.2074,-1.4914,.0253;-4.7789,.1829,.3966;-4.6187,-.4276,-1.2577; 0.8632609 0.4765276 0.3241072 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= 386 RedAO= T EigKep= 8.36D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 397 397 397 397 397 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -882.791083806910 -882.791083807 1 8.799582310144e+02 -3.768101165018e+03 1.158083172251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415252839 LenY= 1415093994 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9596 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= 840000000 NMat= 93 IRICut= 232 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.70% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.81D-14 1.04D-09 XBig12= 1.23D+02 4.37D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.81D-14 1.04D-09 XBig12= 4.29D+01 1.77D+00. 93 vectors produced by pass 2 Test12= 1.81D-14 1.04D-09 XBig12= 4.09D-01 4.92D-02. 93 vectors produced by pass 3 Test12= 1.81D-14 1.04D-09 XBig12= 1.78D-03 3.04D-03. 93 vectors produced by pass 4 Test12= 1.81D-14 1.04D-09 XBig12= 3.18D-06 1.87D-04. 66 vectors produced by pass 5 Test12= 1.81D-14 1.04D-09 XBig12= 3.01D-09 5.27D-06. 13 vectors produced by pass 6 Test12= 1.81D-14 1.04D-09 XBig12= 2.31D-12 1.19D-07. 3 vectors produced by pass 7 Test12= 1.81D-14 1.04D-09 XBig12= 1.70D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 547 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.390 2.286 145.837 1.954 -4.983 110.784 216.471 3.930 205.973 3.609 -14.874 172.670 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16372S 2024-09-12T04:07:53.000 -88.84723 -19.09496 -14.34782 -10.29087 -10.21527 -10.20690 -10.19815 -10.17630 -10.17095 -10.17054 -10.16877 -10.16425 -7.93400 -5.89760 -5.89388 -5.88831 -1.05015 -0.94674 -0.80669 -0.79862 -0.78208 -0.72672 -0.70506 -0.68388 -0.61735 -0.61303 -0.59622 -0.54294 -0.50654 -0.49089 -0.46460 -0.46241 -0.45874 -0.45367 -0.43751 -0.42516 -0.40791 -0.40249 -0.39846 -0.38920 -0.38008 -0.37751 -0.36617 -0.35939 -0.35900 -0.35407 -0.34677 -0.33935 -0.33046 -0.26206 -0.25462 -0.23842 -0.00298 -0.00103 0.01021 0.01424 0.02068 0.02562 0.02762 0.03013 0.03780 0.04281 0.04623 0.05121 0.05441 0.06146 0.06332 0.06741 0.07147 0.07293 0.08293 0.08534 0.08550 0.09104 0.09672 0.10242 0.10635 0.10795 0.11291 0.12214 0.12975 0.13437 0.14004 0.14217 0.14295 0.14764 0.14946 0.15513 0.16302 0.16510 0.16768 0.17164 0.17575 0.18198 0.19206 0.19341 0.20362 0.20382 0.20847 0.21226 0.21621 0.21638 0.22348 0.23097 0.23283 0.23701 0.23845 0.24212 0.24326 0.24790 0.25558 0.25991 0.26913 0.26942 0.27544 0.27883 0.28524 0.29175 0.30328 0.30813 0.32107 0.32687 0.33282 0.33751 0.34400 0.35500 0.35848 0.37044 0.37237 0.38496 0.38940 0.40108 0.41323 0.42051 0.42473 0.42968 0.43922 0.45026 0.45509 0.46369 0.47300 0.48887 0.50234 0.50875 0.51142 0.52538 0.53163 0.54760 0.55383 0.57973 0.58546 0.59235 0.60049 0.61952 0.62353 0.62793 0.63817 0.64482 0.65347 0.65497 0.66203 0.66427 0.66804 0.66891 0.67488 0.67909 0.68735 0.69367 0.69990 0.71254 0.72184 0.73209 0.73930 0.74299 0.74752 0.74994 0.75805 0.76673 0.78178 0.78671 0.82443 0.83555 0.86359 0.87246 0.88002 0.89220 0.90261 0.92776 0.94105 0.94525 0.95799 0.97657 0.98927 0.99297 1.01921 1.02943 1.05058 1.07047 1.09384 1.09763 1.12865 1.15600 1.17918 1.20432 1.22617 1.23326 1.23822 1.25343 1.27661 1.28714 1.32576 1.33316 1.35790 1.39037 1.39515 1.42316 1.43987 1.44450 1.45475 1.45599 1.47561 1.49886 1.51189 1.52665 1.53885 1.54075 1.54593 1.55162 1.55717 1.56144 1.56888 1.57675 1.58529 1.59046 1.59452 1.61290 1.61646 1.62283 1.62524 1.63474 1.65524 1.67807 1.68397 1.69046 1.70092 1.71390 1.71934 1.73163 1.73862 1.76199 1.76588 1.76957 1.79260 1.80241 1.81733 1.82182 1.83635 1.85483 1.86080 1.87237 1.90890 1.92732 1.94467 1.95508 1.97653 2.01060 2.02966 2.03921 2.05656 2.07931 2.09879 2.10744 2.12284 2.12626 2.12728 2.16593 2.16853 2.17612 2.18555 2.18811 2.22779 2.26734 2.28394 2.28804 2.33869 2.34364 2.35070 2.36324 2.36834 2.41199 2.43277 2.44907 2.46350 2.47774 2.48647 2.49036 2.49751 2.52935 2.53784 2.54228 2.55034 2.55915 2.56503 2.57676 2.58264 2.58424 2.59469 2.60088 2.61544 2.62144 2.62642 2.63357 2.64100 2.64924 2.65759 2.67703 2.68273 2.71357 2.72216 2.73907 2.77311 2.78984 2.79339 2.80929 2.81724 2.83531 2.84683 2.87401 2.89313 2.90707 2.93283 2.94711 2.95330 2.95455 3.05575 3.06854 3.10470 3.13047 3.18706 3.31072 3.34891 3.35960 3.39034 3.48265 3.51384 3.61922 3.71395 3.74548 3.77775 3.78793 3.79901 3.80065 3.80516 3.80570 3.82239 3.82733 3.84187 3.88276 3.95479 3.97057 4.13744 4.14785 4.16400 4.29942 4.30570 4.88118 4.91814 5.08822 5.27128 5.76705 7.96314 17.33989 17.48923 17.54611 23.82027 23.84721 23.88397 23.88913 23.90042 23.92737 23.95445 23.96983 23.97331 35.55219 50.01610 189.13447 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 S O N 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 0.107579 -0.287901 0.391763 -0.353113 -0.603216 0.099454 0.119568 -0.203835 -0.604170 -0.631990 -0.365733 -0.552283 0.183858 0.140470 0.164355 0.151677 0.160227 0.124669 0.153873 0.131160 0.140868 0.142871 0.130863 0.145590 0.132719 0.137992 0.194538 0.197425 0.148141 0.151420 0.151161 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N C C C C C C C C C 0.107579 -0.287901 0.391763 -0.028785 -0.287184 0.384351 0.404601 -0.203835 -0.189568 -0.215689 0.026230 -0.101561 0.00000 4.17845592e-01 7.23321993e-01 -2.42474827e-01 1.75390352e+02 2.28589290e+00 1.45837220e+02 1.95396033e+00 -4.98311075e+00 1.10783870e+02 -4.0136 -0.1771 -0.0025 -0.0019 -0.0013 0.9378 33.5025 45.9675 52.2955 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5019 45.9663 52.2953 60.1901 73.6517 88.2445 102.9658 105.9313 147.5710 236.6551 240.5229 253.5384 257.4225 264.1200 283.5324 326.1389 327.6327 384.4535 427.9617 503.7018 559.2353 665.0192 678.0655 724.7599 760.7119 764.5027 790.4459 878.1464 888.4364 900.9730 905.4177 960.7110 995.4324 1039.1284 1041.8022 1059.4637 1076.8658 1119.1160 1124.1629 1127.1203 1144.7154 1235.7795 1247.2981 1260.6583 1302.2719 1304.9882 1331.4033 1332.9997 1338.2581 1346.8421 1407.5684 1413.7664 1417.1175 1418.9137 1419.1172 1432.9554 1482.2484 1483.4395 1495.4547 1496.4226 1496.5727 1502.2109 1502.3854 1503.7027 1505.0386 1508.8412 1516.0068 1711.0779 3016.5146 3017.1025 3018.3037 3022.5201 3026.8911 3029.9010 3036.8954 3055.7526 3059.7885 3071.9492 3073.4479 3081.0118 3088.3302 3089.6683 3090.2073 3091.2235 3092.7280 3101.6110 3129.3683 2.6835 3.0814 2.7413 3.1386 6.2021 1.7267 2.0559 2.8781 3.4632 1.3398 1.1576 2.9909 1.1074 2.6312 2.5085 3.3024 3.2302 3.9559 3.8618 6.8913 4.2067 11.0975 4.4923 3.3664 1.1127 1.1684 1.1241 1.7388 1.2928 1.5969 1.5773 3.2944 2.1041 2.9364 2.9234 1.2211 1.8511 1.7867 1.9898 2.1010 2.0244 2.5019 1.6494 1.2207 1.3285 1.3303 1.2395 1.2932 1.2923 1.2034 1.3830 1.3692 1.2267 1.2200 1.2468 1.8554 1.0847 1.0769 1.0519 1.0372 1.0473 1.0422 1.0397 1.0494 1.0892 1.0889 1.1091 10.2759 1.0367 1.0376 1.0634 1.0622 1.0346 1.0679 1.0672 1.0941 1.0937 1.0995 1.0654 1.0996 1.1038 1.1005 1.1033 1.1003 1.0950 1.1027 1.1090 0.0018 0.0038 0.0044 0.0067 0.0198 0.0079 0.0128 0.0190 0.0444 0.0442 0.0395 0.1133 0.0432 0.1081 0.1188 0.2070 0.2043 0.3445 0.4167 1.0301 0.7751 2.8916 1.2169 1.0418 0.3794 0.4024 0.4138 0.7900 0.6012 0.7637 0.7618 1.7915 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0.0458161 -0.0071197 0.053072 -0.0464745 -0.1565502 0.0689257 -0.0040404 0.0864285 -0.0030938 0.0224048 -0.0095986 0.0232642 0.0812112 0.0617755 0.0028219 0.0152002 -0.0784632 -0.0559935 -0.0810257 -0.0140054 -0.0975322 -0.0114804 0.0605565 0.0013307 -0.0334328 -0.051677 0.0434642 0.0546265 0.037374 0.0614769 -0.1107677 175.0122268|3.3083473|146.603567|-3.4023563|-2.9119243|110.3956485 0.000003245 0.000022182 -0.000006213 0.000004948 0.000004134 -0.000000867 0.000016765 -0.000003969 -0.000008892 -0.000003708 0.000004775 -0.000011146 -0.000005550 -0.000000179 0.000009658 0.000000731 0.000005988 0.000007358 0.000002121 -0.000001744 -0.000005698 -0.000020345 -0.000016920 0.000015248 0.000005392 0.000003170 0.000000197 0.000001887 -0.000007178 -0.000000727 0.000010243 -0.000006282 -0.000000093 -0.000018690 -0.000006192 0.000004552 0.000000798 -0.000003181 0.000002079 -0.000001164 0.000000319 0.000005806 0.000001725 0.000002165 -0.000006924 -0.000000333 -0.000001111 0.000000241 0.000001877 -0.000002515 -0.000003363 -0.000000671 -0.000000787 -0.000005590 0.000000216 0.000000935 0.000001913 -0.000002802 -0.000000262 0.000003727 -0.000000005 -0.000002695 0.000001891 -0.000000936 -0.000001277 -0.000003496 -0.000003402 0.000001125 0.000001092 -0.000000498 0.000001946 0.000003181 -0.000003474 0.000001167 -0.000001882 0.000001530 0.000002290 -0.000001982 -0.000000127 -0.000000852 -0.000000017 -0.000001189 -0.000000082 0.000001066 0.000007297 0.000000245 -0.000000368 0.000002267 0.000003434 0.000002792 0.000001850 0.000001354 -0.000003543 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7655,-.5707,.3285;-.7231,1.7313,-.5151;.8197,.1118,-.0796;1.918,.9992,-.4811;1.1613,-1.2356,.375;2.4318,1.8658,.6728;1.2483,-2.26,-.7621;-.4491,.6013,-.1519;3.5927,2.7641,.2397;1.6318,-3.6498,-.2492;-3.2043,.5489,.0847;-4.4976,-.1989,.3977;1.5655,1.6352,-1.2946;2.723,.3716,-.8757;.4333,-1.5618,1.122;2.1214,-1.1715,.8976;1.5991,2.4722,1.0401;2.7455,1.2182,1.4996;.281,-2.2976,-1.2714;1.981,-1.9152,-1.4999;3.288,3.4369,-.5678;3.9473,3.3804,1.0696;4.4406,2.1728,-.1217;1.6921,-4.3708,-1.068;2.6047,-3.6344,.2528;.8935,-4.0221,.4679;-3.069,1.4123,.7356;-3.1789,.9006,-.9462;-5.3496,.4706,.2506;-4.6324,-1.0629,-.2581;-4.5211,-.5493,1.4328; Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H19NOS)] 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7655,-.5707,.3285;-.7231,1.7313,-.5151;.8197,.1118,-.0796;1.918,.9992,-.4811;1.1613,-1.2356,.375;2.4318,1.8658,.6728;1.2483,-2.26,-.7621;-.4491,.6013,-.1519;3.5927,2.7641,.2397;1.6318,-3.6498,-.2492;-3.2043,.5489,.0847;-4.4976,-.1989,.3977;1.5655,1.6352,-1.2946;2.723,.3716,-.8757;.4333,-1.5618,1.122;2.1214,-1.1715,.8976;1.5991,2.4722,1.0401;2.7455,1.2182,1.4996;.281,-2.2976,-1.2714;1.9809,-1.9152,-1.4999;3.288,3.4369,-.5678;3.9473,3.3804,1.0696;4.4406,2.1728,-.1217;1.6921,-4.3708,-1.068;2.6047,-3.6344,.2528;.8935,-4.0221,.4679;-3.069,1.4123,.7356;-3.1789,.9006,-.9462;-5.3496,.4706,.2506;-4.6324,-1.0629,-.2581;-4.5211,-.5493,1.4328; 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 eptc CONF31 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 16 14 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 31.9720718 15.9949146 14.0030740 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 0 0 2 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 13.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 598 398 52 52 847.2958134518 31 31 31 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 -0.0271355061 0.000000 2.664111 0.000000 2.704689 2.278663 0.000000 4.085069 2.740808 1.467963 0.000000 3.001739 3.625689 1.462516 2.509941 0.000000 4.865388 3.373748 2.498267 1.531777 3.364734 0.000000 3.623018 4.458458 2.505058 3.339174 1.532981 4.525695 0.000000 1.826770 1.218165 1.361828 2.422763 2.499042 3.252494 3.382394 0.000000 6.311774 4.501322 3.850460 2.537521 4.682676 1.530409 5.633968 4.600789 0.000000 4.621289 5.879827 3.852062 4.663606 2.537599 5.649073 1.530255 4.734067 6.724770 0.000000 1.839298 2.813204 4.050912 5.172996 4.725143 5.817641 5.332206 2.765766 7.150468 6.413123 0.000000 2.758135 4.336569 5.347642 6.585341 5.753110 7.235640 6.213577 4.163204 8.617202 7.063745 1.526392 0.000000 4.312339 2.419585 2.086481 1.091132 3.345557 2.161973 3.944278 2.536469 2.781681 5.387877 5.082643 6.556605 0.000000 4.741854 3.722144 2.079491 1.094437 2.566434 2.171457 3.018848 3.261802 2.779273 4.213730 6.007227 7.354222 1.764100 0.000000 2.539010 3.855075 2.096176 3.366399 1.092854 3.992989 2.168288 2.660869 5.428923 2.770612 4.331624 5.166786 4.164459 3.601640 0.000000 3.973990 4.302683 2.072784 2.579612 1.094966 3.061430 2.168351 3.294207 4.252870 2.774294 5.655369 6.708682 3.604567 2.426563 1.747043 0.000000 4.591925 2.891356 2.726236 2.141305 3.792315 1.093606 5.075895 3.019325 2.167971 6.256372 5.261554 6.687047 2.480381 3.057103 4.199841 3.683725 0.000000 4.992032 4.043890 2.725172 2.157713 3.129766 1.096077 4.410764 3.648767 2.166742 5.291138 6.152183 7.462182 3.061643 2.521754 3.635530 2.542196 1.760063 0.000000 3.119291 4.220411 2.741509 3.764719 2.147872 5.073395 1.093823 3.192122 6.234681 2.167505 4.699831 5.479521 4.137352 3.639354 2.508532 3.059336 5.461765 5.110055 0.000000 4.380283 4.645243 2.734020 3.087994 2.156176 4.384020 1.095511 3.749003 5.245911 2.166877 5.955609 6.965505 3.580531 2.483907 3.065054 2.514166 5.083933 4.404499 1.757382 0.000000 6.511665 4.358941 4.169793 2.797661 5.219582 2.177253 6.054200 4.709547 1.094309 7.284672 7.135502 8.646738 2.596388 3.132093 5.999283 4.974567 2.523520 3.080723 6.513189 5.587680 0.000000 6.985403 5.200268 4.667555 3.491809 5.436134 2.179039 6.515676 5.342648 1.092824 7.518294 7.754461 9.196631 3.782551 3.786250 6.064313 4.907521 2.517864 2.510835 7.152711 6.205801 1.765992 0.000000 6.800408 5.197448 4.166656 2.805443 4.755856 2.181938 5.500146 5.136194 1.095083 6.466019 7.818186 9.262092 3.151370 2.600601 5.617177 4.195576 3.084393 2.532426 6.213636 4.966044 1.767909 1.766527 0.000000 5.324100 6.585890 4.672473 5.406691 3.491899 6.517074 2.178489 5.490480 7.498583 1.092655 7.036086 7.606925 6.011626 4.856978 3.777701 3.779292 7.160918 6.240092 2.516098 2.509981 7.984812 8.350801 7.160238 0.000000 5.337685 6.360387 4.163081 4.741379 2.802252 5.518917 2.181485 5.237430 6.474342 1.094923 7.160496 7.890909 5.589602 4.163646 3.125091 2.591344 6.238705 5.012183 3.083829 2.533185 7.151493 7.188679 6.102046 1.766266 0.000000 4.359108 6.056480 4.170674 5.211873 2.800873 6.088971 2.177990 4.854090 7.306855 1.094465 6.150813 6.609494 5.963512 4.945447 2.587027 3.133369 6.557509 5.652876 2.524705 3.081250 7.902095 8.030235 7.162899 1.765887 1.767737 0.000000 2.407725 2.677600 4.180615 5.149841 5.003720 5.519831 5.862451 2.882581 6.815526 6.978002 1.089666 2.179630 5.064612 6.101431 4.610961 5.800246 4.796614 5.867714 5.386440 6.447638 6.797742 7.294754 7.596595 7.704894 7.608799 6.730967 0.000000 2.405655 2.628091 4.166685 5.118937 5.014570 5.918782 5.442697 2.858663 7.122680 6.658393 1.089521 2.180373 4.813538 5.925976 4.836153 5.982125 5.407782 6.417212 4.722761 5.904130 6.956738 7.809903 7.768856 7.178321 7.446710 6.543418 1.761335 0.000000 3.733129 4.855985 6.188498 7.323399 6.731913 7.916736 7.212091 4.918718 9.231704 8.122041 2.153179 1.093538 7.180734 8.151452 6.191289 7.676641 7.274201 8.224923 6.456234 7.905291 9.169328 9.775962 9.944088 8.646593 8.951118 7.694662 2.514553 2.515834 0.000000 2.967453 4.812157 5.580072 6.870932 5.830793 7.703696 6.022475 4.503427 9.085486 6.777369 2.180628 1.093062 6.838791 7.519482 5.274016 6.852839 7.281074 7.920011 5.166531 6.782753 9.114679 9.752795 9.633759 7.183175 7.697413 6.310285 3.091631 2.538053 1.767693 0.000000 2.968749 4.839532 5.590031 6.893678 5.820658 7.399560 6.405500 4.518455 8.845112 7.092285 2.181238 1.093063 7.018439 7.658702 5.066379 6.693013 6.836739 7.478798 5.781821 7.262497 8.993038 9.342834 9.494198 7.711159 7.854162 6.504556 2.538265 3.092535 1.767566 1.770661 0.000000 C9H19NOS 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8876,.19,-.2713;-.4071,-1.807,.6865;.79,.0336,.0769;2.0465,-.6008,.4937;.8588,1.3827,-.4836;2.683,-1.4415,-.6174;.7819,2.4886,.5752;-.3612,-.6766,.2349;4.0039,-2.0725,-.171;.8822,3.8825,-.0481;-3.0821,-1.1561,.1083;-4.5013,-.6881,-.2027;1.8427,-1.2278,1.3631;2.7292,.1938,.8106;.0623,1.5101,-1.2209;1.7992,1.459,-1.0394;1.97,-2.2183,-.9074;2.8463,-.8114,-1.4993;-.1609,2.3839,1.1199;1.5863,2.343,1.3046;3.8537,-2.7272,.693;4.4457,-2.6731,-.97;4.7346,-1.3081,.1135;.8277,4.662,.7157;1.8265,4.0105,-.5872;.0677,4.0554,-.7584;-2.8042,-2.026,-.4862;-2.9628,-1.4177,1.1592;-5.2074,-1.4914,.0253;-4.7789,.1829,.3966;-4.6187,-.4276,-1.2577; 0.8632609 0.4765276 0.3241072 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= 386 RedAO= T EigKep= 8.36D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 397 397 397 397 397 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -882.791083806938 -882.791083807 1 8.799582298784e+02 -3.768101164964e+03 1.158083173333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415252839 LenY= 1415093994 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. PT132.600S 2024-09-12T04:08:10.000 -88.84723 -19.09496 -14.34782 -10.29087 -10.21527 -10.20690 -10.19815 -10.17630 -10.17095 -10.17054 -10.16877 -10.16425 -7.93400 -5.89760 -5.89388 -5.88831 -1.05015 -0.94674 -0.80669 -0.79862 -0.78208 -0.72672 -0.70506 -0.68388 -0.61735 -0.61303 -0.59622 -0.54294 -0.50654 -0.49089 -0.46460 -0.46241 -0.45874 -0.45367 -0.43751 -0.42516 -0.40791 -0.40249 -0.39846 -0.38920 -0.38008 -0.37751 -0.36617 -0.35939 -0.35900 -0.35407 -0.34677 -0.33935 -0.33046 -0.26206 -0.25462 -0.23842 -0.00298 -0.00103 0.01021 0.01424 0.02068 0.02562 0.02762 0.03013 0.03780 0.04281 0.04623 0.05121 0.05441 0.06146 0.06332 0.06741 0.07147 0.07293 0.08293 0.08534 0.08550 0.09104 0.09672 0.10243 0.10635 0.10795 0.11291 0.12214 0.12975 0.13437 0.14004 0.14217 0.14295 0.14764 0.14946 0.15513 0.16302 0.16510 0.16768 0.17164 0.17575 0.18198 0.19206 0.19341 0.20362 0.20382 0.20847 0.21226 0.21621 0.21638 0.22348 0.23097 0.23283 0.23701 0.23845 0.24212 0.24326 0.24790 0.25558 0.25991 0.26913 0.26942 0.27544 0.27883 0.28524 0.29175 0.30328 0.30813 0.32107 0.32687 0.33282 0.33751 0.34400 0.35500 0.35848 0.37044 0.37237 0.38496 0.38940 0.40108 0.41323 0.42051 0.42473 0.42968 0.43922 0.45026 0.45509 0.46369 0.47300 0.48887 0.50234 0.50875 0.51142 0.52538 0.53163 0.54760 0.55383 0.57973 0.58546 0.59235 0.60049 0.61952 0.62353 0.62793 0.63817 0.64482 0.65347 0.65497 0.66203 0.66427 0.66804 0.66891 0.67488 0.67909 0.68735 0.69367 0.69990 0.71254 0.72184 0.73209 0.73930 0.74299 0.74752 0.74994 0.75805 0.76673 0.78178 0.78671 0.82443 0.83555 0.86359 0.87246 0.88002 0.89220 0.90261 0.92776 0.94105 0.94525 0.95799 0.97657 0.98927 0.99297 1.01921 1.02943 1.05058 1.07047 1.09384 1.09763 1.12865 1.15600 1.17918 1.20432 1.22617 1.23326 1.23822 1.25343 1.27661 1.28714 1.32576 1.33316 1.35790 1.39037 1.39515 1.42316 1.43987 1.44450 1.45475 1.45599 1.47561 1.49886 1.51189 1.52666 1.53885 1.54075 1.54593 1.55162 1.55717 1.56144 1.56888 1.57675 1.58529 1.59046 1.59452 1.61290 1.61646 1.62283 1.62524 1.63474 1.65524 1.67807 1.68397 1.69046 1.70092 1.71390 1.71934 1.73163 1.73862 1.76199 1.76588 1.76957 1.79260 1.80241 1.81733 1.82182 1.83635 1.85483 1.86080 1.87237 1.90890 1.92732 1.94467 1.95508 1.97653 2.01060 2.02966 2.03921 2.05656 2.07931 2.09879 2.10744 2.12284 2.12626 2.12728 2.16593 2.16853 2.17612 2.18555 2.18811 2.22779 2.26734 2.28394 2.28804 2.33869 2.34364 2.35070 2.36324 2.36834 2.41199 2.43277 2.44907 2.46350 2.47774 2.48647 2.49036 2.49751 2.52935 2.53784 2.54228 2.55034 2.55915 2.56503 2.57676 2.58264 2.58424 2.59469 2.60088 2.61544 2.62144 2.62642 2.63357 2.64100 2.64924 2.65759 2.67703 2.68273 2.71357 2.72216 2.73907 2.77311 2.78984 2.79339 2.80929 2.81724 2.83531 2.84683 2.87401 2.89313 2.90707 2.93283 2.94711 2.95330 2.95455 3.05575 3.06854 3.10470 3.13047 3.18706 3.31072 3.34891 3.35960 3.39034 3.48265 3.51384 3.61922 3.71395 3.74548 3.77775 3.78793 3.79901 3.80065 3.80516 3.80570 3.82239 3.82733 3.84187 3.88276 3.95479 3.97057 4.13744 4.14785 4.16400 4.29942 4.30570 4.88118 4.91814 5.08822 5.27128 5.76705 7.96314 17.33989 17.48923 17.54611 23.82027 23.84721 23.88397 23.88913 23.90042 23.92737 23.95445 23.96983 23.97331 35.55219 50.01610 189.13447 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 S O N 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 0.107579 -0.287901 0.391764 -0.353113 -0.603216 0.099454 0.119568 -0.203836 -0.604170 -0.631990 -0.365733 -0.552282 0.183858 0.140470 0.164355 0.151677 0.160227 0.124669 0.153873 0.131160 0.140868 0.142871 0.130863 0.145590 0.132719 0.137992 0.194538 0.197425 0.148141 0.151420 0.151161 -0.00000 1.0621 1.8385 -0.6163 2.2109 -75.5863 -87.0125 -85.7932 2.5758 -0.2909 2.1252 7.2110 -4.2152 -2.9959 2.5758 -0.2909 2.1252 -23.7442 5.5192 3.4743 1.3460 -14.6552 2.0391 0.8674 -1.0552 -3.5452 -0.4536 -2971.4132 -1704.5546 -243.2205 56.5203 -11.6867 1.7616 20.9037 -2.6570 -3.2262 -771.4973 -546.2376 -317.9592 0.0383 1.7975 -0.0289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction eptc CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-882.7910838 RMSD=2.409e-09 Dipole=0.5547647,-0.6465429,0.1755088 Quadrupole=5.7473319,-3.7552395,-1.9920924,-0.1329338,-0.4189338,1.4929427 PG=C01 [X(C9H19N1O1S1)] 0 -1.7654921232 -0.5706666314 0.3285326528 0 -0.7230521637 1.7312981782 -0.5151277676 0 0.8196543338 0.1118373434 -0.0795722382 0 1.9179551483 0.999212241 -0.4810890273 0 1.1613045586 -1.2356001083 0.375005678 0 2.4317893427 1.8657944926 0.6727530408 0 1.2482815852 -2.2600293823 -0.7621006212 0 -0.4491231699 0.6012742542 -0.1518985873 0 3.5926729976 2.7640983487 0.2396807521 0 1.6317654193 -3.6498230696 -0.2491748846 0 -3.2042555847 0.5489378699 0.0846812426 0 -4.4975743637 -0.198854028 0.3977393793 0 1.5655189733 1.6352391322 -1.2946175136 0 2.7230465748 0.3716237157 -0.8757455772 0 0.4333089866 -1.5617755857 1.1219735704 0 2.1213685327 -1.171544871 0.8976188483 0 1.5991105648 2.4721875319 1.0400518316 0 2.7454991159 1.2182040851 1.4995522877 0 0.2809761647 -2.2975831512 -1.2713742557 0 1.9809504949 -1.915177741 -1.4999473401 0 3.2879907579 3.4369144199 -0.5677847257 0 3.9472825293 3.380403617 1.0695512395 0 4.4406379847 2.172838219 -0.1216686915 0 1.6920894734 -4.3707809614 -1.0680003205 0 2.6047082257 -3.6344062218 0.2528229226 0 0.8934696135 -4.0220895801 0.4678963772 0 -3.0690250979 1.412329126 0.7355575889 0 -3.1788525583 0.9005925163 -0.9462162977 0 -5.3496029883 0.4706437362 0.2506168539 0 -4.6324463382 -1.0628757261 -0.2580507589 0 -4.5211293828 -0.5493005669 1.4328333236 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H19NOS)] 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7655,-.5707,.3285;-.7231,1.7313,-.5151;.8197,.1118,-.0796;1.918,.9992,-.4811;1.1613,-1.2356,.375;2.4318,1.8658,.6728;1.2483,-2.26,-.7621;-.4491,.6013,-.1519;3.5927,2.7641,.2397;1.6318,-3.6498,-.2492;-3.2043,.5489,.0847;-4.4976,-.1989,.3977;1.5655,1.6352,-1.2946;2.723,.3716,-.8757;.4333,-1.5618,1.122;2.1214,-1.1715,.8976;1.5991,2.4722,1.0401;2.7455,1.2182,1.4996;.281,-2.2976,-1.2714;1.9809,-1.9152,-1.4999;3.288,3.4369,-.5678;3.9473,3.3804,1.0696;4.4406,2.1728,-.1217;1.6921,-4.3708,-1.068;2.6047,-3.6344,.2528;.8935,-4.0221,.4679;-3.069,1.4123,.7356;-3.1789,.9006,-.9462;-5.3496,.4706,.2506;-4.6324,-1.0629,-.2581;-4.5211,-.5493,1.4328; 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 eptc CONF31 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 16 14 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 31.9720718 15.9949146 14.0030740 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 0 0 2 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 13.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 598 398 52 52 847.2958134518 31 31 31 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 -0.0271355061 0.000000 2.664111 0.000000 2.704689 2.278663 0.000000 4.085069 2.740808 1.467963 0.000000 3.001739 3.625689 1.462516 2.509941 0.000000 4.865388 3.373748 2.498267 1.531777 3.364734 0.000000 3.623018 4.458458 2.505058 3.339174 1.532981 4.525695 0.000000 1.826770 1.218165 1.361828 2.422763 2.499042 3.252494 3.382394 0.000000 6.311774 4.501322 3.850460 2.537521 4.682676 1.530409 5.633968 4.600789 0.000000 4.621289 5.879827 3.852062 4.663606 2.537599 5.649073 1.530255 4.734067 6.724770 0.000000 1.839298 2.813204 4.050912 5.172996 4.725143 5.817641 5.332206 2.765766 7.150468 6.413123 0.000000 2.758135 4.336569 5.347642 6.585341 5.753110 7.235640 6.213577 4.163204 8.617202 7.063745 1.526392 0.000000 4.312339 2.419585 2.086481 1.091132 3.345557 2.161973 3.944278 2.536469 2.781681 5.387877 5.082643 6.556605 0.000000 4.741854 3.722144 2.079491 1.094437 2.566434 2.171457 3.018848 3.261802 2.779273 4.213730 6.007227 7.354222 1.764100 0.000000 2.539010 3.855075 2.096176 3.366399 1.092854 3.992989 2.168288 2.660869 5.428923 2.770612 4.331624 5.166786 4.164459 3.601640 0.000000 3.973990 4.302683 2.072784 2.579612 1.094966 3.061430 2.168351 3.294207 4.252870 2.774294 5.655369 6.708682 3.604567 2.426563 1.747043 0.000000 4.591925 2.891356 2.726236 2.141305 3.792315 1.093606 5.075895 3.019325 2.167971 6.256372 5.261554 6.687047 2.480381 3.057103 4.199841 3.683725 0.000000 4.992032 4.043890 2.725172 2.157713 3.129766 1.096077 4.410764 3.648767 2.166742 5.291138 6.152183 7.462182 3.061643 2.521754 3.635530 2.542196 1.760063 0.000000 3.119291 4.220411 2.741509 3.764719 2.147872 5.073395 1.093823 3.192122 6.234681 2.167505 4.699831 5.479521 4.137352 3.639354 2.508532 3.059336 5.461765 5.110055 0.000000 4.380283 4.645243 2.734020 3.087994 2.156176 4.384020 1.095511 3.749003 5.245911 2.166877 5.955609 6.965505 3.580531 2.483907 3.065054 2.514166 5.083933 4.404499 1.757382 0.000000 6.511665 4.358941 4.169793 2.797661 5.219582 2.177253 6.054200 4.709547 1.094309 7.284672 7.135502 8.646738 2.596388 3.132093 5.999283 4.974567 2.523520 3.080723 6.513189 5.587680 0.000000 6.985403 5.200268 4.667555 3.491809 5.436134 2.179039 6.515676 5.342648 1.092824 7.518294 7.754461 9.196631 3.782551 3.786250 6.064313 4.907521 2.517864 2.510835 7.152711 6.205801 1.765992 0.000000 6.800408 5.197448 4.166656 2.805443 4.755856 2.181938 5.500146 5.136194 1.095083 6.466019 7.818186 9.262092 3.151370 2.600601 5.617177 4.195576 3.084393 2.532426 6.213636 4.966044 1.767909 1.766527 0.000000 5.324100 6.585890 4.672473 5.406691 3.491899 6.517074 2.178489 5.490480 7.498583 1.092655 7.036086 7.606925 6.011626 4.856978 3.777701 3.779292 7.160918 6.240092 2.516098 2.509981 7.984812 8.350801 7.160238 0.000000 5.337685 6.360387 4.163081 4.741379 2.802252 5.518917 2.181485 5.237430 6.474342 1.094923 7.160496 7.890909 5.589602 4.163646 3.125091 2.591344 6.238705 5.012183 3.083829 2.533185 7.151493 7.188679 6.102046 1.766266 0.000000 4.359108 6.056480 4.170674 5.211873 2.800873 6.088971 2.177990 4.854090 7.306855 1.094465 6.150813 6.609494 5.963512 4.945447 2.587027 3.133369 6.557509 5.652876 2.524705 3.081250 7.902095 8.030235 7.162899 1.765887 1.767737 0.000000 2.407725 2.677600 4.180615 5.149841 5.003720 5.519831 5.862451 2.882581 6.815526 6.978002 1.089666 2.179630 5.064612 6.101431 4.610961 5.800246 4.796614 5.867714 5.386440 6.447638 6.797742 7.294754 7.596595 7.704894 7.608799 6.730967 0.000000 2.405655 2.628091 4.166685 5.118937 5.014570 5.918782 5.442697 2.858663 7.122680 6.658393 1.089521 2.180373 4.813538 5.925976 4.836153 5.982125 5.407782 6.417212 4.722761 5.904130 6.956738 7.809903 7.768856 7.178321 7.446710 6.543418 1.761335 0.000000 3.733129 4.855985 6.188498 7.323399 6.731913 7.916736 7.212091 4.918718 9.231704 8.122041 2.153179 1.093538 7.180734 8.151452 6.191289 7.676641 7.274201 8.224923 6.456234 7.905291 9.169328 9.775962 9.944088 8.646593 8.951118 7.694662 2.514553 2.515834 0.000000 2.967453 4.812157 5.580072 6.870932 5.830793 7.703696 6.022475 4.503427 9.085486 6.777369 2.180628 1.093062 6.838791 7.519482 5.274016 6.852839 7.281074 7.920011 5.166531 6.782753 9.114679 9.752795 9.633759 7.183175 7.697413 6.310285 3.091631 2.538053 1.767693 0.000000 2.968749 4.839532 5.590031 6.893678 5.820658 7.399560 6.405500 4.518455 8.845112 7.092285 2.181238 1.093063 7.018439 7.658702 5.066379 6.693013 6.836739 7.478798 5.781821 7.262497 8.993038 9.342834 9.494198 7.711159 7.854162 6.504556 2.538265 3.092535 1.767566 1.770661 0.000000 C9H19NOS 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8876,.19,-.2713;-.4071,-1.807,.6865;.79,.0336,.0769;2.0465,-.6008,.4937;.8588,1.3827,-.4836;2.683,-1.4415,-.6174;.7819,2.4886,.5752;-.3612,-.6766,.2349;4.0039,-2.0725,-.171;.8822,3.8825,-.0481;-3.0821,-1.1561,.1083;-4.5013,-.6881,-.2027;1.8427,-1.2278,1.3631;2.7292,.1938,.8106;.0623,1.5101,-1.2209;1.7992,1.459,-1.0394;1.97,-2.2183,-.9074;2.8463,-.8114,-1.4993;-.1609,2.3839,1.1199;1.5863,2.343,1.3046;3.8537,-2.7272,.693;4.4457,-2.6731,-.97;4.7346,-1.3081,.1135;.8277,4.662,.7157;1.8265,4.0105,-.5872;.0677,4.0554,-.7584;-2.8042,-2.026,-.4862;-2.9628,-1.4177,1.1592;-5.2074,-1.4914,.0253;-4.7789,.1829,.3966;-4.6187,-.4276,-1.2577; 0.8632609 0.4765276 0.3241072 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= 386 RedAO= T EigKep= 8.36D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 397 397 397 397 397 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -882.791083806938 -882.791083807 1 8.799582298784e+02 -3.768101164964e+03 1.158083173333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415252839 LenY= 1415093994 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 5.4618 227.00 0.0015 0.000 51 54 0.15410 52 53 0.14542 52 54 0.63578 52 60 -0.12545 52 61 -0.11308 -882.590365050 2 Singlet-A 5.7459 215.78 0.0123 0.000 51 53 -0.10677 52 53 0.66307 52 54 -0.16237 3 Singlet-A 5.9647 207.86 0.0075 0.000 50 55 0.26887 50 56 -0.13297 50 57 0.52820 51 57 0.14484 52 55 -0.19608 52 57 -0.13585 4 Singlet-A 6.0180 206.02 0.0224 0.000 50 54 0.19867 50 57 0.12416 51 54 0.31580 51 57 0.17302 52 55 0.40278 52 57 0.32627 5 Singlet-A 6.0780 203.99 0.0113 0.000 50 57 -0.13083 51 53 0.26241 51 54 0.50839 52 54 -0.17401 52 55 -0.22659 52 60 -0.11521 6 Singlet-A 6.1746 200.80 0.0038 0.000 51 53 0.44097 51 54 -0.19671 52 56 0.43765 52 57 0.17204 52 60 -0.14296 7 Singlet-A 6.2000 199.97 0.0028 0.000 50 54 -0.35736 51 53 -0.20121 51 54 0.14028 51 55 -0.13179 51 57 -0.12298 52 55 0.29442 52 56 0.36443 52 57 -0.16700 8 Singlet-A 6.2580 198.12 0.0239 0.000 50 54 0.22515 51 53 -0.36049 51 54 0.11130 52 55 -0.32481 52 56 0.36489 52 57 0.15871 9 Singlet-A 6.3836 194.22 0.0464 0.000 50 54 -0.27591 52 53 0.11464 52 55 -0.10076 52 57 0.31316 52 58 -0.23455 52 59 0.17642 52 60 0.33655 52 61 0.20569 52 62 0.12193 10 Singlet-A 6.4312 192.79 0.1521 0.000 50 53 -0.13021 50 54 0.34253 51 53 0.14487 51 54 0.10680 51 56 -0.13359 52 57 -0.33022 52 58 -0.12454 52 60 0.33425 52 62 0.10196 PT7639.400S 2024-09-12T04:24:09.000 -88.84723 -19.09496 -14.34782 -10.29087 -10.21527 -10.20690 -10.19815 -10.17630 -10.17095 -10.17054 -10.16877 -10.16425 -7.93400 -5.89760 -5.89388 -5.88831 -1.05015 -0.94674 -0.80669 -0.79862 -0.78208 -0.72672 -0.70506 -0.68388 -0.61735 -0.61303 -0.59622 -0.54294 -0.50654 -0.49089 -0.46460 -0.46241 -0.45874 -0.45367 -0.43751 -0.42516 -0.40791 -0.40249 -0.39846 -0.38920 -0.38008 -0.37751 -0.36617 -0.35939 -0.35900 -0.35407 -0.34677 -0.33935 -0.33046 -0.26206 -0.25462 -0.23842 -0.00298 -0.00103 0.01021 0.01424 0.02068 0.02562 0.02762 0.03013 0.03780 0.04281 0.04623 0.05121 0.05441 0.06146 0.06332 0.06741 0.07147 0.07293 0.08293 0.08534 0.08550 0.09104 0.09672 0.10243 0.10635 0.10795 0.11291 0.12214 0.12975 0.13437 0.14004 0.14217 0.14295 0.14764 0.14946 0.15513 0.16302 0.16510 0.16768 0.17164 0.17575 0.18198 0.19206 0.19341 0.20362 0.20382 0.20847 0.21226 0.21621 0.21638 0.22348 0.23097 0.23283 0.23701 0.23845 0.24212 0.24326 0.24790 0.25558 0.25991 0.26913 0.26942 0.27544 0.27883 0.28524 0.29175 0.30328 0.30813 0.32107 0.32687 0.33282 0.33751 0.34400 0.35500 0.35848 0.37044 0.37237 0.38496 0.38940 0.40108 0.41323 0.42051 0.42473 0.42968 0.43922 0.45026 0.45509 0.46369 0.47300 0.48887 0.50234 0.50875 0.51142 0.52538 0.53163 0.54760 0.55383 0.57973 0.58546 0.59235 0.60049 0.61952 0.62353 0.62793 0.63817 0.64482 0.65347 0.65497 0.66203 0.66427 0.66804 0.66891 0.67488 0.67909 0.68735 0.69367 0.69990 0.71254 0.72184 0.73209 0.73930 0.74299 0.74752 0.74994 0.75805 0.76673 0.78178 0.78671 0.82443 0.83555 0.86359 0.87246 0.88002 0.89220 0.90261 0.92776 0.94105 0.94525 0.95799 0.97657 0.98927 0.99297 1.01921 1.02943 1.05058 1.07047 1.09384 1.09763 1.12865 1.15600 1.17918 1.20432 1.22617 1.23326 1.23822 1.25343 1.27661 1.28714 1.32576 1.33316 1.35790 1.39037 1.39515 1.42316 1.43987 1.44450 1.45475 1.45599 1.47561 1.49886 1.51189 1.52666 1.53885 1.54075 1.54593 1.55162 1.55717 1.56144 1.56888 1.57675 1.58529 1.59046 1.59452 1.61290 1.61646 1.62283 1.62524 1.63474 1.65524 1.67807 1.68397 1.69046 1.70092 1.71390 1.71934 1.73163 1.73862 1.76199 1.76588 1.76957 1.79260 1.80241 1.81733 1.82182 1.83635 1.85483 1.86080 1.87237 1.90890 1.92732 1.94467 1.95508 1.97653 2.01060 2.02966 2.03921 2.05656 2.07931 2.09879 2.10744 2.12284 2.12626 2.12728 2.16593 2.16853 2.17612 2.18555 2.18811 2.22779 2.26734 2.28394 2.28804 2.33869 2.34364 2.35070 2.36324 2.36834 2.41199 2.43277 2.44907 2.46350 2.47774 2.48647 2.49036 2.49751 2.52935 2.53784 2.54228 2.55034 2.55915 2.56503 2.57676 2.58264 2.58424 2.59469 2.60088 2.61544 2.62144 2.62642 2.63357 2.64100 2.64924 2.65759 2.67703 2.68273 2.71357 2.72216 2.73907 2.77311 2.78984 2.79339 2.80929 2.81724 2.83531 2.84683 2.87401 2.89313 2.90707 2.93283 2.94711 2.95330 2.95455 3.05575 3.06854 3.10470 3.13047 3.18706 3.31072 3.34891 3.35960 3.39034 3.48265 3.51384 3.61922 3.71395 3.74548 3.77775 3.78793 3.79901 3.80065 3.80516 3.80570 3.82239 3.82733 3.84187 3.88276 3.95479 3.97057 4.13744 4.14785 4.16400 4.29942 4.30570 4.88118 4.91814 5.08822 5.27128 5.76705 7.96314 17.33989 17.48923 17.54611 23.82027 23.84721 23.88397 23.88913 23.90042 23.92737 23.95445 23.96983 23.97331 35.55219 50.01610 189.13447 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 S O N 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 0.107579 -0.287901 0.391764 -0.353113 -0.603216 0.099454 0.119568 -0.203836 -0.604170 -0.631990 -0.365733 -0.552282 0.183858 0.140470 0.164355 0.151677 0.160227 0.124669 0.153873 0.131160 0.140868 0.142871 0.130863 0.145590 0.132719 0.137992 0.194538 0.197425 0.148141 0.151420 0.151161 -0.00000 1.0621 1.8385 -0.6163 2.2109 -75.5863 -87.0125 -85.7932 2.5758 -0.2909 2.1252 7.2110 -4.2152 -2.9959 2.5758 -0.2909 2.1252 -23.7442 5.5192 3.4743 1.3460 -14.6552 2.0391 0.8674 -1.0552 -3.5452 -0.4536 -2971.4132 -1704.5546 -243.2205 56.5203 -11.6867 1.7616 20.9037 -2.6570 -3.2262 -771.4973 -546.2376 -317.9592 0.0383 1.7975 -0.0289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum eptc CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-882.7910838 RMSD=2.415e-09 PG=C01 [X(C9H19N1O1S1)] 0 -1.7654921232 -0.5706666314 0.3285326528 0 -0.7230521637 1.7312981782 -0.5151277676 0 0.8196543338 0.1118373434 -0.0795722382 0 1.9179551483 0.999212241 -0.4810890273 0 1.1613045586 -1.2356001083 0.375005678 0 2.4317893427 1.8657944926 0.6727530408 0 1.2482815852 -2.2600293823 -0.7621006212 0 -0.4491231699 0.6012742542 -0.1518985873 0 3.5926729976 2.7640983487 0.2396807521 0 1.6317654193 -3.6498230696 -0.2491748846 0 -3.2042555847 0.5489378699 0.0846812426 0 -4.4975743637 -0.198854028 0.3977393793 0 1.5655189733 1.6352391322 -1.2946175136 0 2.7230465748 0.3716237157 -0.8757455772 0 0.4333089866 -1.5617755857 1.1219735704 0 2.1213685327 -1.171544871 0.8976188483 0 1.5991105648 2.4721875319 1.0400518316 0 2.7454991159 1.2182040851 1.4995522877 0 0.2809761647 -2.2975831512 -1.2713742557 0 1.9809504949 -1.915177741 -1.4999473401 0 3.2879907579 3.4369144199 -0.5677847257 0 3.9472825293 3.380403617 1.0695512395 0 4.4406379847 2.172838219 -0.1216686915 0 1.6920894734 -4.3707809614 -1.0680003205 0 2.6047082257 -3.6344062218 0.2528229226 0 0.8934696135 -4.0220895801 0.4678963772 0 -3.0690250979 1.412329126 0.7355575889 0 -3.1788525583 0.9005925163 -0.9462162977 0 -5.3496029883 0.4706437362 0.2506168539 0 -4.6324463382 -1.0628757261 -0.2580507589 0 -4.5211293828 -0.5493005669 1.4328333236 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H19NOS)] 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7655,-.5707,.3285;-.7231,1.7313,-.5151;.8197,.1118,-.0796;1.918,.9992,-.4811;1.1613,-1.2356,.375;2.4318,1.8658,.6728;1.2483,-2.26,-.7621;-.4491,.6013,-.1519;3.5927,2.7641,.2397;1.6318,-3.6498,-.2492;-3.2043,.5489,.0847;-4.4976,-.1989,.3977;1.5655,1.6352,-1.2946;2.723,.3716,-.8757;.4333,-1.5618,1.122;2.1214,-1.1715,.8976;1.5991,2.4722,1.0401;2.7455,1.2182,1.4996;.281,-2.2976,-1.2714;1.9809,-1.9152,-1.4999;3.288,3.4369,-.5678;3.9473,3.3804,1.0696;4.4406,2.1728,-.1217;1.6921,-4.3708,-1.068;2.6047,-3.6344,.2528;.8935,-4.0221,.4679;-3.069,1.4123,.7356;-3.1789,.9006,-.9462;-5.3496,.4706,.2506;-4.6324,-1.0629,-.2581;-4.5211,-.5493,1.4328; 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 eptc CONF31 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 16 14 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 31.9720718 15.9949146 14.0030740 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 0 0 2 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 13.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 647 A 647 919 719 52 52 847.2958134518 31 31 31 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 -0.0271355061 0.000000 2.664111 0.000000 2.704689 2.278663 0.000000 4.085069 2.740808 1.467963 0.000000 3.001739 3.625689 1.462516 2.509941 0.000000 4.865388 3.373748 2.498267 1.531777 3.364734 0.000000 3.623018 4.458458 2.505058 3.339174 1.532981 4.525695 0.000000 1.826770 1.218165 1.361828 2.422763 2.499042 3.252494 3.382394 0.000000 6.311774 4.501322 3.850460 2.537521 4.682676 1.530409 5.633968 4.600789 0.000000 4.621289 5.879827 3.852062 4.663606 2.537599 5.649073 1.530255 4.734067 6.724770 0.000000 1.839298 2.813204 4.050912 5.172996 4.725143 5.817641 5.332206 2.765766 7.150468 6.413123 0.000000 2.758135 4.336569 5.347642 6.585341 5.753110 7.235640 6.213577 4.163204 8.617202 7.063745 1.526392 0.000000 4.312339 2.419585 2.086481 1.091132 3.345557 2.161973 3.944278 2.536469 2.781681 5.387877 5.082643 6.556605 0.000000 4.741854 3.722144 2.079491 1.094437 2.566434 2.171457 3.018848 3.261802 2.779273 4.213730 6.007227 7.354222 1.764100 0.000000 2.539010 3.855075 2.096176 3.366399 1.092854 3.992989 2.168288 2.660869 5.428923 2.770612 4.331624 5.166786 4.164459 3.601640 0.000000 3.973990 4.302683 2.072784 2.579612 1.094966 3.061430 2.168351 3.294207 4.252870 2.774294 5.655369 6.708682 3.604567 2.426563 1.747043 0.000000 4.591925 2.891356 2.726236 2.141305 3.792315 1.093606 5.075895 3.019325 2.167971 6.256372 5.261554 6.687047 2.480381 3.057103 4.199841 3.683725 0.000000 4.992032 4.043890 2.725172 2.157713 3.129766 1.096077 4.410764 3.648767 2.166742 5.291138 6.152183 7.462182 3.061643 2.521754 3.635530 2.542196 1.760063 0.000000 3.119291 4.220411 2.741509 3.764719 2.147872 5.073395 1.093823 3.192122 6.234681 2.167505 4.699831 5.479521 4.137352 3.639354 2.508532 3.059336 5.461765 5.110055 0.000000 4.380283 4.645243 2.734020 3.087994 2.156176 4.384020 1.095511 3.749003 5.245911 2.166877 5.955609 6.965505 3.580531 2.483907 3.065054 2.514166 5.083933 4.404499 1.757382 0.000000 6.511665 4.358941 4.169793 2.797661 5.219582 2.177253 6.054200 4.709547 1.094309 7.284672 7.135502 8.646738 2.596388 3.132093 5.999283 4.974567 2.523520 3.080723 6.513189 5.587680 0.000000 6.985403 5.200268 4.667555 3.491809 5.436134 2.179039 6.515676 5.342648 1.092824 7.518294 7.754461 9.196631 3.782551 3.786250 6.064313 4.907521 2.517864 2.510835 7.152711 6.205801 1.765992 0.000000 6.800408 5.197448 4.166656 2.805443 4.755856 2.181938 5.500146 5.136194 1.095083 6.466019 7.818186 9.262092 3.151370 2.600601 5.617177 4.195576 3.084393 2.532426 6.213636 4.966044 1.767909 1.766527 0.000000 5.324100 6.585890 4.672473 5.406691 3.491899 6.517074 2.178489 5.490480 7.498583 1.092655 7.036086 7.606925 6.011626 4.856978 3.777701 3.779292 7.160918 6.240092 2.516098 2.509981 7.984812 8.350801 7.160238 0.000000 5.337685 6.360387 4.163081 4.741379 2.802252 5.518917 2.181485 5.237430 6.474342 1.094923 7.160496 7.890909 5.589602 4.163646 3.125091 2.591344 6.238705 5.012183 3.083829 2.533185 7.151493 7.188679 6.102046 1.766266 0.000000 4.359108 6.056480 4.170674 5.211873 2.800873 6.088971 2.177990 4.854090 7.306855 1.094465 6.150813 6.609494 5.963512 4.945447 2.587027 3.133369 6.557509 5.652876 2.524705 3.081250 7.902095 8.030235 7.162899 1.765887 1.767737 0.000000 2.407725 2.677600 4.180615 5.149841 5.003720 5.519831 5.862451 2.882581 6.815526 6.978002 1.089666 2.179630 5.064612 6.101431 4.610961 5.800246 4.796614 5.867714 5.386440 6.447638 6.797742 7.294754 7.596595 7.704894 7.608799 6.730967 0.000000 2.405655 2.628091 4.166685 5.118937 5.014570 5.918782 5.442697 2.858663 7.122680 6.658393 1.089521 2.180373 4.813538 5.925976 4.836153 5.982125 5.407782 6.417212 4.722761 5.904130 6.956738 7.809903 7.768856 7.178321 7.446710 6.543418 1.761335 0.000000 3.733129 4.855985 6.188498 7.323399 6.731913 7.916736 7.212091 4.918718 9.231704 8.122041 2.153179 1.093538 7.180734 8.151452 6.191289 7.676641 7.274201 8.224923 6.456234 7.905291 9.169328 9.775962 9.944088 8.646593 8.951118 7.694662 2.514553 2.515834 0.000000 2.967453 4.812157 5.580072 6.870932 5.830793 7.703696 6.022475 4.503427 9.085486 6.777369 2.180628 1.093062 6.838791 7.519482 5.274016 6.852839 7.281074 7.920011 5.166531 6.782753 9.114679 9.752795 9.633759 7.183175 7.697413 6.310285 3.091631 2.538053 1.767693 0.000000 2.968749 4.839532 5.590031 6.893678 5.820658 7.399560 6.405500 4.518455 8.845112 7.092285 2.181238 1.093063 7.018439 7.658702 5.066379 6.693013 6.836739 7.478798 5.781821 7.262497 8.993038 9.342834 9.494198 7.711159 7.854162 6.504556 2.538265 3.092535 1.767566 1.770661 0.000000 C9H19NOS 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8876,.19,-.2713;-.4071,-1.807,.6865;.79,.0336,.0769;2.0465,-.6008,.4937;.8588,1.3827,-.4836;2.683,-1.4415,-.6174;.7819,2.4886,.5752;-.3612,-.6766,.2349;4.0039,-2.0725,-.171;.8822,3.8825,-.0481;-3.0821,-1.1561,.1083;-4.5013,-.6881,-.2027;1.8427,-1.2278,1.3631;2.7292,.1938,.8106;.0623,1.5101,-1.2209;1.7992,1.459,-1.0394;1.97,-2.2183,-.9074;2.8463,-.8114,-1.4993;-.1609,2.3839,1.1199;1.5863,2.343,1.3046;3.8537,-2.7272,.693;4.4457,-2.6731,-.97;4.7346,-1.3081,.1135;.8277,4.662,.7157;1.8265,4.0105,-.5872;.0677,4.0554,-.7584;-2.8042,-2.026,-.4862;-2.9628,-1.4177,1.1592;-5.2074,-1.4914,.0253;-4.7789,.1829,.3966;-4.6187,-.4276,-1.2577; 0.8632609 0.4765276 0.3241072 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= 647 RedAO= T EigKep= 4.93D-06 NBF= 647 NBsUse= 647 1.00D-06 EigRej= -1.00D+00 NBFU= 647 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= 712 711 711 712 712 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -882.795781234423 -882.828434530781 -0.032653296358 -882.828300854057 0.000133676724 -882.828643768096 -0.000342914039 -882.828652026327 -0.000008258231 -882.828656328475 -0.000004302148 -882.828656836697 -0.000000508221 -882.828656851551 -0.000000014855 -882.828656853633 -0.000000002081 -882.828656853609 0.000000000024 -882.828656854 10 8.798339635574e+02 -3.768190936609e+03 1.158259638253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414530915 LenY= 1414013235 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. PT5380.500S 2024-09-12T04:35:26.000 -88.84677 -19.09353 -14.34633 -10.28740 -10.21304 -10.20481 -10.19621 -10.17487 -10.16962 -10.16920 -10.16738 -10.16282 -7.93242 -5.89566 -5.89233 -5.88748 -1.04567 -0.94380 -0.80463 -0.79709 -0.78077 -0.72469 -0.70348 -0.68203 -0.61619 -0.61203 -0.59506 -0.54131 -0.50470 -0.48960 -0.46367 -0.46154 -0.45739 -0.45278 -0.43623 -0.42435 -0.40702 -0.40142 -0.39754 -0.38820 -0.37920 -0.37647 -0.36552 -0.35871 -0.35792 -0.35340 -0.34623 -0.33883 -0.32927 -0.26089 -0.25419 -0.23808 -0.00390 -0.00313 0.00905 0.01339 0.01871 0.02443 0.02637 0.02849 0.03579 0.04090 0.04444 0.04948 0.05287 0.05941 0.06199 0.06556 0.07015 0.07147 0.08073 0.08358 0.08418 0.08871 0.09395 0.09977 0.10350 0.10460 0.11045 0.11982 0.12792 0.13101 0.13645 0.13804 0.14016 0.14459 0.14590 0.15103 0.15951 0.16070 0.16355 0.16743 0.17092 0.17667 0.18649 0.18882 0.19539 0.19658 0.20345 0.20562 0.21023 0.21121 0.21555 0.22158 0.22398 0.23108 0.23142 0.23420 0.23587 0.23793 0.24479 0.25138 0.25578 0.25963 0.26475 0.26856 0.27191 0.27769 0.28730 0.29538 0.29818 0.30236 0.30683 0.31128 0.31798 0.32376 0.32587 0.33299 0.33549 0.33738 0.34088 0.34488 0.35074 0.35376 0.35823 0.36315 0.36510 0.37076 0.37245 0.37940 0.38828 0.39700 0.39883 0.40871 0.41060 0.41528 0.42402 0.42779 0.43944 0.44997 0.45435 0.45779 0.46645 0.47092 0.47393 0.48392 0.49185 0.49372 0.50310 0.52037 0.52572 0.53411 0.54107 0.54651 0.55027 0.55506 0.56728 0.56970 0.57496 0.58168 0.58791 0.59022 0.59562 0.60059 0.60414 0.61024 0.61277 0.61769 0.62105 0.62826 0.63327 0.63371 0.64988 0.65220 0.65803 0.66530 0.66904 0.67743 0.68443 0.68688 0.69437 0.69857 0.70384 0.70627 0.70735 0.71200 0.72194 0.73009 0.73608 0.73908 0.74953 0.76059 0.76274 0.76561 0.77912 0.78649 0.79649 0.80632 0.81435 0.82090 0.83106 0.85416 0.85723 0.86483 0.86843 0.88193 0.88718 0.89145 0.90199 0.92386 0.93898 0.94217 0.95544 0.96158 0.97409 0.98381 0.99819 1.00433 1.01161 1.02098 1.02242 1.02379 1.04385 1.04420 1.06174 1.06634 1.07771 1.08513 1.08753 1.09326 1.09781 1.10644 1.10853 1.11117 1.11855 1.11913 1.12556 1.13123 1.13657 1.13935 1.15003 1.15722 1.16124 1.17002 1.17480 1.17938 1.18314 1.18624 1.19307 1.20214 1.20591 1.21733 1.21947 1.22503 1.23674 1.24838 1.25574 1.25852 1.26596 1.27517 1.27693 1.29005 1.29433 1.30786 1.31436 1.31984 1.32398 1.32881 1.34155 1.34750 1.35389 1.36662 1.37112 1.37530 1.38095 1.38681 1.39443 1.40546 1.41658 1.42889 1.43560 1.44009 1.44476 1.45604 1.46769 1.47996 1.48530 1.48748 1.48964 1.51244 1.52049 1.52370 1.53134 1.53562 1.54487 1.55223 1.55636 1.57244 1.57803 1.58766 1.59149 1.60879 1.62499 1.64868 1.65949 1.66765 1.69838 1.71418 1.71530 1.73670 1.74543 1.75575 1.76366 1.77739 1.79222 1.80623 1.81341 1.83811 1.84500 1.86077 1.87561 1.88002 1.88931 1.89925 1.91008 1.91733 1.93756 1.94445 1.94692 1.95362 1.97833 1.98740 1.99279 2.00342 2.02556 2.03967 2.04857 2.06022 2.07382 2.09504 2.10759 2.13490 2.15782 2.16566 2.18621 2.18961 2.20400 2.22027 2.22297 2.24866 2.26046 2.26954 2.27741 2.28803 2.29844 2.30117 2.31618 2.32865 2.35020 2.39176 2.40021 2.45060 2.48638 2.52504 2.58187 2.61930 2.63894 2.65516 2.66234 2.67441 2.68907 2.71302 2.71317 2.74079 2.77193 2.77761 2.78868 2.81389 2.84028 2.85250 2.86578 2.87751 2.88950 2.89922 2.90635 2.91548 2.91905 2.92690 2.93359 2.94425 2.94922 2.96294 2.97673 3.01377 3.02567 3.04090 3.05811 3.06842 3.09226 3.10273 3.10903 3.12078 3.13033 3.13514 3.15066 3.15442 3.16146 3.17126 3.17755 3.18131 3.19573 3.19615 3.22276 3.22842 3.23076 3.23829 3.24007 3.25252 3.25349 3.26364 3.27350 3.29855 3.30065 3.30723 3.32149 3.32772 3.33856 3.34223 3.37269 3.38523 3.40207 3.40820 3.43513 3.45984 3.47730 3.50245 3.51497 3.52885 3.53822 3.55326 3.58745 3.59052 3.62462 3.63463 3.63691 3.66362 3.66458 3.67451 3.69909 3.71428 3.72188 3.78628 3.81049 3.83711 3.83820 3.86333 3.87969 3.88382 3.88915 3.90412 3.91722 3.92907 3.95586 3.97931 3.98146 4.04822 4.05752 4.09311 4.10012 4.12167 4.13313 4.14593 4.15949 4.18884 4.19829 4.21228 4.24378 4.25168 4.28855 4.29534 4.30067 4.30336 4.30580 4.31067 4.31428 4.31977 4.32405 4.35417 4.35916 4.36806 4.37547 4.38806 4.39414 4.43261 4.44787 4.47077 4.47784 4.48319 4.49214 4.49774 4.51906 4.54262 4.55189 4.55538 4.56098 4.56704 4.58438 4.58975 4.59541 4.62078 4.62556 4.64272 4.64721 4.64904 4.67025 4.67451 4.68808 4.70166 4.71370 4.76537 4.76988 4.78507 4.82480 4.84824 4.86226 4.89508 4.92078 4.93940 4.98117 5.00299 5.09968 5.15666 5.16869 5.18794 5.22433 5.28733 5.31394 5.33363 5.35038 5.41862 5.45717 5.47226 5.50366 5.55454 5.56823 5.56943 5.60228 5.66985 5.71184 5.73568 5.74114 5.74761 5.75494 5.76601 5.77402 5.79004 5.79713 5.80289 5.82916 5.87516 5.94075 5.96036 6.01380 6.31750 6.63604 6.85404 7.14693 7.16203 7.16262 7.18182 7.19073 7.20265 7.21908 7.29675 7.30703 7.31227 7.31335 7.31751 7.35289 7.36785 7.38678 7.39410 7.48781 7.53117 7.63527 7.65478 7.67476 7.71166 7.71604 7.73711 7.74509 7.80898 7.82745 7.90697 7.92299 7.99390 8.02535 8.03383 8.08110 8.10235 8.14696 8.16915 8.17921 8.18196 8.21118 8.31415 8.36535 8.42437 8.47508 8.51879 8.54916 8.56545 10.60106 10.64584 10.90071 11.21569 11.39200 14.41751 14.51260 14.69497 14.82961 15.08692 17.47442 17.97331 18.05254 24.17800 24.23519 24.24066 24.42428 24.43699 24.44196 24.51721 24.52964 25.11520 36.15192 50.46928 189.60601 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 S O N 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 -0.328737 -0.681547 -0.120686 -0.201478 -0.628844 0.060102 0.218043 0.640198 -0.614541 -0.666747 -0.151423 -0.495625 0.174215 0.155684 0.197746 0.155129 0.153513 0.124657 0.145531 0.127562 0.154988 0.140841 0.151140 0.142989 0.152473 0.155644 0.182899 0.183661 0.148956 0.162397 0.161261 -0.00000 1.0113 1.8224 -0.6123 2.1723 -75.5741 -86.7554 -85.5141 2.4798 -0.2723 2.1142 7.0404 -4.1408 -2.8996 2.4798 -0.2723 2.1142 -23.9115 4.8689 3.4551 1.1369 -14.1536 1.9948 0.6689 -1.0959 -3.3784 -0.4377 -2971.7479 -1702.7179 -242.4519 55.4113 -11.2796 1.8737 19.9064 -2.5184 -3.2226 -771.6486 -545.5115 -317.6836 0.0859 1.7718 0.1683 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 ALCAMI 2024-09-12T00:00:00.000 0 Single Point eptc CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-882.8286569 RMSD=9.178e-09 Dipole=0.5339059,-0.6440009,0.174945 Quadrupole=5.6000377,-3.6785344,-1.9215032,-0.1001619,-0.4197913,1.481351 PG=C01 [X(C9H19N1O1S1)] 0 -1.7654921232 -0.5706666314 0.3285326528 0 -0.7230521637 1.7312981782 -0.5151277676 0 0.8196543338 0.1118373434 -0.0795722382 0 1.9179551483 0.999212241 -0.4810890273 0 1.1613045586 -1.2356001083 0.375005678 0 2.4317893427 1.8657944926 0.6727530408 0 1.2482815852 -2.2600293823 -0.7621006212 0 -0.4491231699 0.6012742542 -0.1518985873 0 3.5926729976 2.7640983487 0.2396807521 0 1.6317654193 -3.6498230696 -0.2491748846 0 -3.2042555847 0.5489378699 0.0846812426 0 -4.4975743637 -0.198854028 0.3977393793 0 1.5655189733 1.6352391322 -1.2946175136 0 2.7230465748 0.3716237157 -0.8757455772 0 0.4333089866 -1.5617755857 1.1219735704 0 2.1213685327 -1.171544871 0.8976188483 0 1.5991105648 2.4721875319 1.0400518316 0 2.7454991159 1.2182040851 1.4995522877 0 0.2809761647 -2.2975831512 -1.2713742557 0 1.9809504949 -1.915177741 -1.4999473401 0 3.2879907579 3.4369144199 -0.5677847257 0 3.9472825293 3.380403617 1.0695512395 0 4.4406379847 2.172838219 -0.1216686915 0 1.6920894734 -4.3707809614 -1.0680003205 0 2.6047082257 -3.6344062218 0.2528229226 0 0.8934696135 -4.0220895801 0.4678963772 0 -3.0690250979 1.412329126 0.7355575889 0 -3.1788525583 0.9005925163 -0.9462162977 0 -5.3496029883 0.4706437362 0.2506168539 0 -4.6324463382 -1.0628757261 -0.2580507589 0 -4.5211293828 -0.5493005669 1.4328333236