Gaussian 16 GINC-HAMILTON34 ALCAMI Optimization CONF13 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 99 99 670 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C14H15N5O6S)] C1[X(C14H15N5O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 366.2446999999998 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.546,.4206,1.5037;-1.9589,1.4142,2.4602;-1.455,-.9776,1.8665;-2.4409,-2.7701,-.9674;-.5738,-1.5432,-.8999;-.4599,2.9284,.2836;3.4142,-2.0434,.7079;-.0178,.7927,.9416;1.601,2.1001,-.1025;3.7316,1.6249,-.7399;2.4465,-.0193,.3452;4.6485,-.5037,-.3241;-2.5965,.569,.073;-2.6943,-.4582,-.8659;-3.4025,1.6923,-.0109;-3.6328,-.341,-1.8828;-4.314,1.8054,-1.0491;-4.4322,.7879,-1.9795;-1.771,-1.6324,-.8859;.2981,1.9989,.3818;2.622,1.1947,-.1613;4.715,.731,-.7948;3.4916,-.8247,.2351;-1.6693,-3.9648,-1.0216;5.9934,1.1686,-1.4246;2.197,-2.4687,1.3112;-3.3208,2.4712,.7325;.6566,.0267,.8641;-3.7339,-1.1325,-2.6128;-4.9364,2.6867,-1.1204;-5.1504,.867,-2.7845;1.813,2.9971,-.5146;6.6383,.3177,-1.6238;6.5168,1.8518,-.7537;5.7981,1.7143,-2.3461;-1.0917,-4.0985,-.1067;-.9897,-3.9687,-1.8739;-2.3841,-4.7766,-1.1199;1.3676,-2.443,.6047;2.3739,-3.492,1.6299;1.9431,-1.8623,2.1815; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478458/Gau-3245057.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478458/" 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 CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 22 24 24 24 25 25 25 26 26 26 2 3 8 13 19 24 19 20 23 26 20 28 20 21 32 21 22 21 23 22 23 14 15 16 19 17 27 18 29 18 30 31 25 36 37 38 33 34 35 39 40 41 1.4397 1.4473 1.6703 1.7811 1.3228 1.4232 1.2005 1.2034 1.3095 1.4234 1.3668 1.0234 1.3937 1.3659 1.0097 1.3232 1.3301 1.3271 1.324 1.3231 1.3244 1.3952 1.385 1.3887 1.494 1.3862 1.0799 1.3866 1.0815 1.3838 1.0812 1.0816 1.4908 1.0902 1.0901 1.0861 1.086 1.0913 1.0886 1.0898 1.0863 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 8 19 23 1 1 20 20 20 21 21 21 22 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 4 4 5 6 6 8 9 9 10 10 10 12 7 7 11 4 4 4 36 36 37 22 22 22 33 33 34 7 7 7 39 39 40 1 1 1 1 1 1 4 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 8 13 8 13 13 24 26 20 28 28 21 32 32 22 23 23 14 15 15 16 19 19 17 27 27 18 29 29 18 30 30 17 31 31 5 14 14 8 9 9 10 11 11 12 25 25 11 12 12 36 37 38 37 38 38 33 34 35 34 35 35 39 40 41 40 41 41 121.2117 109.4006 107.8778 104.0072 108.6032 104.5224 116.7259 118.7918 123.0866 117.4935 118.4977 131.7337 113.746 114.4758 114.8054 114.8584 114.851 121.3725 117.3563 121.0288 118.5596 122.9818 118.31 119.6229 119.9449 120.4318 120.6219 119.7131 119.6615 119.98 119.6311 120.3861 120.165 119.6138 120.2209 124.6293 111.3324 123.9212 124.7148 120.2905 114.9927 115.4789 119.4118 125.1092 125.1238 117.012 117.8606 119.3012 115.4466 125.252 110.9932 111.7604 105.9084 108.9854 109.4549 109.6837 110.9004 109.5961 110.5419 108.5659 110.124 107.0113 111.6555 105.4552 111.7857 109.654 109.0846 109.1197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 13 13 2 2 3 3 8 8 24 24 19 19 19 26 26 23 23 23 1 1 28 28 21 21 32 32 20 20 32 32 22 22 21 21 23 23 21 21 23 23 22 22 1 1 15 15 1 1 14 14 13 13 19 19 13 13 16 16 13 13 27 27 14 14 29 29 15 15 30 30 10 10 10 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 8 8 8 8 8 8 13 13 13 13 13 13 19 19 24 24 24 23 23 26 26 26 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 21 21 23 23 22 22 23 23 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 25 25 25 25 25 25 20 28 20 28 20 28 14 15 14 15 14 15 5 14 36 37 38 11 12 39 40 41 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 16 19 16 19 17 27 17 27 18 29 18 29 4 5 4 5 18 30 18 30 17 31 17 31 16 31 16 31 33 34 35 33 34 35 -55.1116 136.0598 174.038 5.2094 60.1933 -108.6353 -162.5975 11.8025 -29.5122 144.8878 81.0368 -104.5632 2.5893 178.7778 63.2224 -58.6726 -178.0712 0.8274 -179.3122 61.4992 -179.473 -61.0175 3.173 -176.3132 171.8957 -7.5905 -177.1052 2.4057 0.2891 179.8 177.6546 -2.251 0.2753 -179.6303 -179.7393 0.1601 -0.0909 -179.3891 179.7534 -0.1424 179.8977 0.052 0.0135 179.3063 -179.8437 0.0073 173.3659 -11.1458 -0.8292 174.6591 -174.9525 4.8065 -0.5321 179.227 1.5187 -179.1709 -174.1829 5.1274 130.9582 -52.8212 -53.5429 122.6777 1.2206 -179.3862 -178.5373 0.8559 -0.8522 179.3251 179.8372 0.0144 -0.539 179.2827 -179.9276 -0.1059 -167.0399 73.1106 -44.6019 13.6094 -106.2401 136.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 696 A 670 A 1070 696 2684.5457255439 41 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= 670 RedAO= T EigKep= 1.45D-06 NBF= 670 NBsUse= 668 1.00D-06 EigRej= 8.36D-07 NBFU= 668 Berny optimization. local minimum Step number 19 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00407 0.00528 0.01015 0.01183 0.01374 0.01390 0.01659 0.01765 0.01825 0.01947 0.02011 0.02086 0.02248 0.02263 0.02274 0.02283 0.02290 0.02315 0.02609 0.02664 0.02701 0.02714 0.02788 0.03079 0.04094 0.04492 0.04954 0.06728 0.07362 0.07631 0.09420 0.10311 0.10394 0.10548 0.10749 0.10861 0.12944 0.13386 0.15342 0.15807 0.15964 0.15981 0.15996 0.16000 0.16000 0.16003 0.16009 0.16037 0.16038 0.16081 0.16129 0.16325 0.16536 0.19700 0.22012 0.22348 0.22580 0.23284 0.23624 0.24272 0.24720 0.24992 0.24998 0.25001 0.25022 0.25083 0.25399 0.25646 0.26496 0.26768 0.28055 0.28362 0.31438 0.33874 0.34201 0.34679 0.34762 0.34797 0.34814 0.34993 0.35209 0.35251 0.35274 0.35630 0.35806 0.35826 0.35917 0.36019 0.38815 0.39634 0.40965 0.42157 0.43436 0.44447 0.45399 0.46037 0.47440 0.47944 0.48160 0.49006 0.50604 0.52282 0.55173 0.56414 0.59562 0.60281 0.61042 0.61377 0.62697 0.68108 0.71846 0.93503 0.99687 1.00547 1.04915 1.07008 -3.53533929e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.74227 2.75787 3.20254 3.42015 2.53232 2.72839 2.28572 2.28946 2.50191 2.73233 2.60837 1.94125 2.65705 2.60651 1.91162 2.52108 2.53771 2.52614 2.51965 2.52286 2.52490 2.65261 2.62783 2.63961 2.83046 2.63260 2.04348 2.63239 2.04578 2.62901 2.04720 2.04790 2.83149 2.06134 2.06157 2.05455 2.05720 2.06857 2.06251 2.05971 2.05523 2.06230 2.11522 1.90525 1.87801 1.80648 1.90457 1.83518 2.02035 2.06191 2.14772 2.00779 2.03249 2.29786 1.97505 2.00417 2.00011 2.00310 2.00181 2.13292 2.03296 2.11452 2.06552 2.15144 2.06378 2.08782 2.07935 2.11602 2.10712 2.07475 2.10125 2.09396 2.08700 2.10219 2.09686 2.08782 2.09851 2.16182 1.94649 2.17339 2.18430 2.09673 2.00216 2.01916 2.07670 2.18731 2.18499 2.04143 2.05670 2.07870 2.01590 2.18859 1.91815 1.92716 1.83910 1.91088 1.93098 1.93673 1.92973 1.90444 1.92397 1.90117 1.93098 1.87232 1.93023 1.82691 1.93007 1.93641 1.91639 1.92244 -1.11332 2.50041 2.89497 0.22552 0.89725 -1.77219 -2.88935 0.17293 -0.56380 2.49848 1.36448 -1.85643 0.03103 3.11629 1.08743 -1.02239 -3.11484 0.01280 -3.13182 1.04517 3.13173 -1.08150 0.23268 -2.91007 2.89600 -0.24675 -2.99099 0.15169 0.02362 -3.11688 3.03047 -0.10488 0.01752 -3.11782 -3.12409 0.01080 0.01372 -3.11663 3.10485 -0.02984 -3.11731 0.02763 -0.01563 3.11464 3.13815 -0.00668 3.03074 -0.18743 -0.02789 3.03713 -3.06220 0.07774 0.00097 3.14092 0.03431 -3.11922 -3.03462 0.09504 2.38645 -0.81193 -0.83165 2.25316 0.02008 -3.13087 -3.11983 0.01241 -0.01401 3.12787 3.13971 -0.00160 -0.01370 3.12761 3.13733 -0.00456 -2.91018 1.28237 -0.76953 0.24180 -1.84884 2.38245 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 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 0.00001 -0.00001 -0.00000 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2.75785 3.20250 3.42016 2.53233 2.72835 2.28573 2.28946 2.50189 2.73230 2.60837 1.94127 2.65707 2.60651 1.91162 2.52108 2.53772 2.52614 2.51965 2.52286 2.52492 2.65261 2.62783 2.63961 2.83046 2.63259 2.04348 2.63238 2.04577 2.62901 2.04720 2.04790 2.83149 2.06135 2.06157 2.05455 2.05720 2.06858 2.06251 2.05971 2.05523 2.06231 2.11522 1.90524 1.87799 1.80650 1.90457 1.83518 2.02035 2.06191 2.14773 2.00781 2.03247 2.29786 1.97503 2.00417 2.00010 2.00310 2.00180 2.13295 2.03294 2.11450 2.06552 2.15142 2.06379 2.08783 2.07934 2.11602 2.10713 2.07474 2.10126 2.09396 2.08700 2.10219 2.09686 2.08782 2.09851 2.16180 1.94650 2.17340 2.18431 2.09672 2.00216 2.01916 2.07669 2.18732 2.18500 2.04143 2.05670 2.07869 2.01590 2.18859 1.91817 1.92717 1.83911 1.91085 1.93097 1.93672 1.92973 1.90443 1.92399 1.90115 1.93099 1.87234 1.93024 1.82692 1.93007 1.93640 1.91638 1.92243 -1.11333 2.50035 2.89495 0.22545 0.89722 -1.77227 -2.88938 0.17285 -0.56384 2.49839 1.36446 -1.85649 0.03098 3.11625 1.08750 -1.02231 -3.11477 0.01289 -3.13175 1.04507 3.13163 -1.08160 0.23262 -2.91013 2.89600 -0.24675 -2.99089 0.15179 0.02354 -3.11697 3.03025 -0.10502 0.01749 -3.11777 -3.12404 0.01077 0.01378 -3.11665 3.10477 -0.02984 -3.11732 0.02764 -0.01568 3.11466 3.13819 -0.00667 3.03068 -0.18750 -0.02790 3.03711 -3.06214 0.07780 0.00099 3.14093 0.03430 -3.11924 -3.03461 0.09503 2.38672 -0.81164 -0.83138 2.25344 0.02007 -3.13088 -3.11984 0.01240 -0.01400 3.12788 3.13973 -0.00158 -0.01370 3.12760 3.13733 -0.00455 -2.90985 1.28274 -0.76918 0.24206 -1.84854 2.38273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001396 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.575872e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 22 24 24 24 25 25 25 26 26 26 2 3 8 13 19 24 19 20 23 26 20 28 20 21 32 21 22 21 23 22 23 14 15 16 19 17 27 18 29 18 30 31 25 36 37 38 33 34 35 39 40 41 1.4511 1.4594 1.6947 1.8099 1.34 1.4438 1.2096 1.2115 1.324 1.4459 1.3803 1.0273 1.406 1.3793 1.0116 1.3341 1.3429 1.3368 1.3333 1.335 1.3361 1.4037 1.3906 1.3968 1.4978 1.3931 1.0814 1.393 1.0826 1.3912 1.0833 1.0837 1.4984 1.0908 1.0909 1.0872 1.0886 1.0946 1.0914 1.09 1.0876 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 8 19 23 1 1 20 20 20 21 21 21 22 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 4 4 5 6 6 8 9 9 10 10 10 12 7 7 11 4 4 4 36 36 37 22 22 22 33 33 34 7 7 7 39 39 40 1 1 1 1 1 1 4 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 8 13 8 13 13 24 26 20 28 28 21 32 32 22 23 23 14 15 15 16 19 19 17 27 27 18 29 29 18 30 30 17 31 31 5 14 14 8 9 9 10 11 11 12 25 25 11 12 12 36 37 38 37 38 38 33 34 35 34 35 35 39 40 41 40 41 41 121.193 109.1627 107.602 103.5037 109.124 105.1479 115.7574 118.1388 123.0551 115.0376 116.4531 131.6577 113.162 114.8307 114.5976 114.7693 114.6954 122.2076 116.4798 121.1531 118.3454 123.2685 118.2458 119.623 119.1378 121.2391 120.7293 118.8742 120.393 119.9749 119.5763 120.4467 120.1413 119.6231 120.2356 123.8633 111.5256 124.5258 125.1511 120.1337 114.7152 115.6893 118.9859 125.3237 125.191 116.9655 117.8405 119.1005 115.5023 125.3969 109.9017 110.4181 105.3725 109.4851 110.6372 110.9664 110.5656 109.1166 110.2355 108.929 110.6372 107.2763 110.5941 104.6742 110.5846 110.9479 109.8012 110.1476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 13 13 2 2 3 3 8 8 24 24 19 19 19 26 26 23 23 23 1 1 28 28 21 21 32 32 20 20 32 32 22 22 21 21 23 23 21 21 23 23 22 22 1 1 15 15 1 1 14 14 13 13 19 19 13 13 16 16 13 13 27 27 14 14 29 29 15 15 30 30 10 10 10 12 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 8 8 8 8 8 8 13 13 13 13 13 13 19 19 24 24 24 23 23 26 26 26 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 21 21 23 23 22 22 23 23 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 25 25 25 25 25 20 28 20 28 20 28 14 15 14 15 14 15 5 14 36 37 38 11 12 39 40 41 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 16 19 16 19 17 27 17 27 18 29 18 29 4 5 4 5 18 30 18 30 17 31 17 31 16 31 16 31 33 34 35 33 34 -63.7888 143.2632 165.8695 12.9215 51.4089 -101.5392 -165.5475 9.908 -32.3033 143.1522 78.1788 -106.3657 1.778 178.55 62.3052 -58.5785 -178.4674 0.7332 -179.44 59.884 179.4351 -61.9654 13.3316 -166.7347 165.9284 -14.1379 -171.3713 8.6915 1.3533 -178.584 173.6332 -6.0089 1.0041 -178.638 -178.9973 0.619 0.786 -178.57 177.895 -1.7097 -178.6086 1.5831 -0.8954 178.4556 179.8028 -0.3828 173.6483 -10.7389 -1.598 174.0148 -175.4511 4.4543 0.0558 179.9612 1.9655 -178.7184 -173.8709 5.4452 136.7333 -46.5202 -47.6498 129.0967 1.1502 -179.3854 -178.7531 0.7113 -0.8024 179.214 179.8919 -0.0916 -0.7849 179.1986 179.7555 -0.2611 -166.741 73.4744 -44.0909 13.8541 -105.9305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0479720920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2446999999998 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6701,-.632,1.5623;2.2235,-1.7274,2.3366;1.494,.6936,2.1469;2.0728,2.9375,-.7468;.357,1.5062,-.4781;.6494,-2.962,-.1118;-3.271,1.8861,1.0909;.11,-1.0476,1.0469;-1.4414,-2.1109,-.3558;-3.5344,-1.4716,-1.0546;-2.3182,-.0952,.4472;-4.4588,.589,-.312;2.6462,-.486,.0453;2.5761,.6446,-.7836;3.5485,-1.5122,-.2125;3.4611,.7333,-1.8606;4.4006,-1.4202,-1.3109;4.3618,-.2951,-2.1283;1.539,1.7141,-.6285;-.1441,-2.0963,.1862;-2.4643,-1.1867,-.3106;-4.5077,-.5475,-1.0109;-3.3382,.7619,.3948;1.1454,4.0393,-.6447;-5.7487,-.8298,-1.8017;-2.0773,2.1371,1.8672;3.5753,-2.3681,.4478;-.5652,-.2734,1.0368;3.4287,1.6113,-2.493;5.0963,-2.2247,-1.5168;5.0317,-.2134,-2.9763;-1.6093,-2.901,-.9647;-6.3605,.0667,-1.8862;-6.3276,-1.6082,-1.2945;-5.4877,-1.212,-2.7901;.6813,4.0438,.3425;.3721,3.9581,-1.4099;1.7444,4.9348,-.7905;-1.1993,2.1655,1.2219;-2.2496,3.1051,2.3321;-1.9489,1.3699,2.6326; 0.3006925 0.1378853 0.1211704 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= 689 689 689 689 689 MxSgAt= 41 MxSgA2= 41. 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= 670 RedAO= T EigKep= 1.33D-06 NBF= 670 NBsUse= 668 1.00D-06 EigRej= 9.20D-07 NBFU= 668 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= 688 688 688 688 688 MxSgAt= 41 MxSgA2= 41. 1 3.38447869e-01 9.82432089e-01 -1.64442562e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003151612 0.001104544 -0.002642736 -0.003782696 0.009334812 0.010306867 0.002327015 -0.014140892 0.004774937 -0.011437702 -0.005364072 -0.000619793 0.016727379 -0.000332156 0.000698524 -0.009644318 0.012699310 -0.002398512 0.006079327 -0.011006924 0.001731302 0.005260181 -0.004269892 0.003156554 0.000324565 0.005525557 -0.002040746 0.001469362 0.011330606 -0.004767517 -0.009939577 -0.003929151 0.005175170 0.009527402 -0.008171679 -0.000749490 -0.002504932 0.000626674 -0.000816689 0.001240066 -0.002370212 -0.000755392 -0.000758386 0.005230161 0.002735541 -0.001701261 -0.002994316 -0.004570392 -0.002782027 0.004323989 -0.000315989 -0.003316885 0.000125681 -0.003994150 -0.005087185 0.009016790 -0.000460373 0.003743796 -0.002763136 0.000182992 -0.000833226 0.000925572 0.000286757 0.008007021 0.002777644 -0.004114869 -0.000066362 0.002390773 -0.000941319 0.005024753 -0.011851207 -0.000308024 0.004113438 0.000732300 -0.002318167 -0.010353999 -0.005436528 0.005460818 0.001559554 -0.000116976 0.001440082 0.000514434 -0.001672914 -0.001159949 0.000820112 -0.001635768 0.000099432 -0.000839504 0.001313563 0.000023004 -0.001054743 0.000082838 -0.001182911 -0.000584309 0.001807879 -0.000444815 0.000729100 -0.001853227 -0.000013652 0.000533918 0.001454696 0.001756824 -0.000959236 0.001168814 -0.001548574 0.000464913 0.001941284 0.001304153 0.000577566 0.002386176 -0.001081855 -0.001701061 -0.000433499 -0.000038523 -0.000632724 0.001458943 -0.002201496 0.001231195 -0.001262485 -0.000010199 0.000856650 0.001846427 0.000363174 0.016727379 0.004635063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1666.23335867346 -1666.23335934381 -0.000000670354 -1666.23335930592 0.000000037891 -1666.23335936184 -0.000000055921 -1666.23335936222 -0.000000000377 -1666.23335936260 -0.000000000383 -1666.23335936244 0.000000000157 -1666.23335936244 0.000000000004 -1666.23335936 8 1.660933507419e+03 -9.287383908190e+03 3.271632786347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414595751 LenY= 1414110639 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) PT189321.600S Sat Sep 7 03:11:06 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.530887 -0.041460 -0.199366 0.002788 -0.160149 -0.239077 -0.108541 -0.542490 -0.495181 -0.051831 -0.338340 -0.149133 0.067056 0.530870 -0.027782 -0.074050 -0.413271 -0.307915 -0.740262 0.286075 0.130363 -0.007603 0.195261 -0.167713 -0.414294 -0.199806 0.185823 0.466195 0.140703 0.140229 0.137904 0.363100 0.168095 0.167084 0.160322 0.167840 0.166809 0.159595 0.184493 0.162298 0.164477 -0.00000 -89.08620 -19.19625 -19.18676 -19.13859 -19.13240 -19.13170 -19.11778 -14.38156 -14.36555 -14.34135 -14.33051 -14.32664 -10.33783 -10.33358 -10.32717 -10.31904 -10.27863 -10.24586 -10.23928 -10.23363 -10.23281 -10.21365 -10.21140 -10.21123 -10.20884 -10.18110 -8.14701 -6.11028 -6.10912 -6.10807 -1.14226 -1.13777 -1.12188 -1.08854 -1.05069 -1.04592 -1.02862 -0.97789 -0.94182 -0.92507 -0.90361 -0.89882 -0.80951 -0.80038 -0.77454 -0.75247 -0.74314 -0.72102 -0.69845 -0.66857 -0.65698 -0.63879 -0.61823 -0.60385 -0.59397 -0.58179 -0.57252 -0.55493 -0.53789 -0.52412 -0.51827 -0.51672 -0.50902 -0.50576 -0.49704 -0.49088 -0.47909 -0.47135 -0.46522 -0.45973 -0.45898 -0.45589 -0.44875 -0.43310 -0.42917 -0.42646 -0.41343 -0.41104 -0.40407 -0.39872 -0.39328 -0.39092 -0.38595 -0.37536 -0.36430 -0.34778 -0.34322 -0.33879 -0.33414 -0.32758 -0.32139 -0.31019 -0.30549 -0.30118 -0.29800 -0.29210 -0.28972 -0.28807 -0.28128 -0.07911 -0.05746 -0.05134 -0.04492 -0.01198 -0.00427 -0.00111 0.00133 0.01196 0.01316 0.01831 0.02123 0.02324 0.03046 0.03197 0.03549 0.04435 0.04532 0.04541 0.05186 0.05342 0.05551 0.05863 0.06226 0.06507 0.07113 0.07342 0.07779 0.07906 0.08237 0.08369 0.09224 0.09362 0.09765 0.10040 0.10292 0.10444 0.10820 0.11479 0.11605 0.11965 0.12159 0.12471 0.12799 0.12996 0.13033 0.13600 0.13906 0.14362 0.14522 0.14562 0.14756 0.15643 0.15929 0.16043 0.16312 0.16560 0.17020 0.17206 0.17598 0.17921 0.18092 0.18503 0.18713 0.18956 0.19110 0.19629 0.19987 0.20211 0.20366 0.20737 0.20885 0.21078 0.21355 0.21410 0.21874 0.22386 0.22567 0.23020 0.23237 0.23560 0.23944 0.24060 0.24343 0.24786 0.24940 0.24977 0.25158 0.25496 0.25929 0.26144 0.26228 0.26594 0.27111 0.27164 0.27423 0.27802 0.28065 0.28527 0.29156 0.29623 0.29802 0.29982 0.30217 0.30239 0.30525 0.31126 0.31370 0.31670 0.31866 0.32166 0.32603 0.33202 0.33238 0.33416 0.34156 0.34501 0.34560 0.35146 0.35539 0.35838 0.35957 0.36275 0.36823 0.37756 0.38017 0.38019 0.38666 0.38712 0.39418 0.39847 0.40158 0.40751 0.41189 0.41519 0.42123 0.42505 0.42943 0.43290 0.43763 0.44312 0.44769 0.45287 0.45518 0.46180 0.46365 0.47492 0.47727 0.47854 0.48867 0.49074 0.49875 0.50362 0.51141 0.52053 0.52507 0.52897 0.53732 0.54390 0.54582 0.54983 0.55297 0.55840 0.55958 0.56639 0.57846 0.58418 0.59387 0.59569 0.60845 0.61224 0.61747 0.62119 0.62874 0.63340 0.63928 0.64165 0.65267 0.65797 0.66081 0.67574 0.68208 0.68406 0.68730 0.68921 0.70132 0.70270 0.70916 0.71531 0.72437 0.72741 0.73078 0.73347 0.74536 0.74719 0.74912 0.75590 0.76636 0.77632 0.77934 0.78824 0.79432 0.80433 0.80838 0.81244 0.82332 0.82904 0.83467 0.83765 0.84359 0.84983 0.86180 0.86612 0.87197 0.88218 0.89528 0.89905 0.90305 0.91039 0.92097 0.93617 0.94033 0.94270 0.94579 0.95195 0.95770 0.96167 0.96713 0.97095 0.98949 0.99262 1.00082 1.00662 1.01134 1.01416 1.02684 1.03456 1.03978 1.04237 1.04393 1.04980 1.05763 1.06636 1.07331 1.07808 1.08449 1.09388 1.10176 1.10691 1.11237 1.13319 1.13681 1.14699 1.16389 1.17910 1.17988 1.18163 1.19091 1.20368 1.21057 1.21512 1.23497 1.23743 1.24699 1.25021 1.25683 1.26356 1.26528 1.27457 1.28053 1.29046 1.29589 1.31091 1.31266 1.31633 1.32706 1.33817 1.34464 1.35516 1.36318 1.36774 1.38162 1.38446 1.39623 1.40334 1.42358 1.42886 1.43839 1.44627 1.45171 1.45514 1.47232 1.47995 1.49491 1.49901 1.50776 1.52540 1.53113 1.53645 1.54348 1.55094 1.55371 1.56070 1.56959 1.57548 1.58267 1.59854 1.60169 1.61863 1.62821 1.63291 1.64457 1.65739 1.66095 1.66669 1.67560 1.68258 1.68526 1.68736 1.69785 1.70146 1.71308 1.71962 1.72313 1.72665 1.74580 1.74841 1.76243 1.77524 1.77760 1.78485 1.78683 1.79963 1.81330 1.81973 1.82646 1.83542 1.84120 1.85023 1.87404 1.88497 1.88935 1.90113 1.91085 1.91379 1.92559 1.93943 1.94666 1.95071 1.95532 1.96791 1.97658 1.99085 2.01299 2.01796 2.03340 2.05227 2.05704 2.06328 2.06686 2.07787 2.09639 2.09759 2.10725 2.11964 2.12179 2.14214 2.14265 2.17346 2.18131 2.19580 2.22285 2.24597 2.25013 2.25575 2.27278 2.30524 2.31810 2.33127 2.33754 2.37404 2.38442 2.39445 2.40225 2.42440 2.42660 2.42827 2.45233 2.45642 2.47082 2.49029 2.50851 2.51132 2.51806 2.53117 2.53500 2.54042 2.54499 2.54988 2.56463 2.56806 2.57497 2.57936 2.59979 2.60186 2.61913 2.63872 2.65353 2.66620 2.67350 2.68208 2.70844 2.70977 2.71777 2.73033 2.74131 2.74861 2.75077 2.76133 2.76532 2.76765 2.78882 2.80445 2.80695 2.81061 2.81427 2.82024 2.82342 2.82909 2.83263 2.84504 2.85513 2.86459 2.86876 2.87559 2.88515 2.89009 2.89701 2.91281 2.91931 2.92310 2.92661 2.93908 2.94956 2.95367 2.96728 2.97182 3.00702 3.01469 3.02605 3.03082 3.03973 3.04729 3.07490 3.08985 3.09509 3.11733 3.13160 3.14723 3.16825 3.20534 3.21026 3.21672 3.22484 3.23146 3.24859 3.30296 3.32415 3.33407 3.36150 3.36626 3.38177 3.40445 3.42336 3.46355 3.51016 3.52025 3.53499 3.55244 3.56537 3.57361 3.60935 3.61678 3.63163 3.65880 3.68429 3.72301 3.73661 3.76084 3.77798 3.78224 3.81343 3.83184 3.84107 3.86805 3.89178 3.92190 3.93373 3.96602 3.97344 4.00386 4.01247 4.01773 4.04826 4.07012 4.07035 4.11137 4.13210 4.15636 4.29193 4.37043 4.40538 4.46129 4.52013 4.68242 4.75797 4.81956 4.94170 4.98444 5.00971 5.02188 5.06837 5.09889 5.10320 5.11100 5.14763 5.15822 5.18450 5.22744 5.25971 5.29046 5.32267 5.34590 5.35764 5.39611 5.61453 5.80445 5.83795 5.91413 8.21994 17.39053 17.44356 17.61131 23.56198 23.79573 23.84537 23.84797 23.86298 23.88090 23.89932 23.92403 23.93100 23.94024 23.96850 24.04085 24.06240 24.15991 35.51876 35.57551 35.63257 35.70259 35.71070 49.88228 49.89827 49.93949 49.95255 50.00625 50.03252 189.33583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.383234 -0.036837 -0.201665 -0.021434 -0.180418 -0.230718 -0.112791 -0.418020 -0.450223 -0.056592 -0.278342 -0.141695 0.070614 0.613597 -0.001166 -0.144518 -0.397352 -0.321812 -0.674930 0.225813 0.091351 -0.008765 0.129487 -0.163739 -0.409205 -0.188529 0.187063 0.438944 0.146016 0.143279 0.140499 0.354636 0.168721 0.168030 0.161217 0.168812 0.172300 0.163091 0.184319 0.162927 0.164800 -0.00000 2.36156638e-01 1.15219474e+00 -1.79578565e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6003 2.9286 -4.5644 5.4563 -147.8222 -152.0834 -158.3931 8.6587 -13.7200 2.8837 4.9440 0.6828 -5.6268 8.6587 -13.7200 2.8837 53.5542 100.7326 -16.9814 9.3545 -66.3008 -73.4034 -17.1293 24.1300 -7.4381 0.1731 -7748.1897 -2640.7027 -1660.4685 82.4492 -35.1012 80.6055 -2.7019 -97.3431 16.3603 -1853.0948 -1508.6077 -747.8456 37.9178 -51.7683 14.7827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1666.2333594 8.097E-9 4.182E-6 4.1152156,0.7293539,-4.8445694,4.692759,10.9656568,-1.7283303 C01 [X(C14H15N5O6S1)] -0.2756878 -0.855435 -1.9494604 0.000011612 -0.000003129 0.000000054 -0.000002022 0.000001962 0.000001769 0.000000367 -0.000000818 0.000000185 0.000006398 -0.000017414 -0.000001306 0.000004645 0.000000225 0.000003041 0.000005938 -0.000005122 0.000002167 -0.000005791 -0.000001574 0.000005182 -0.000009239 -0.000001716 0.000000314 0.000002457 0.000000134 0.000000949 -0.000006828 0.000003908 -0.000007364 -0.000005909 -0.000001588 0.000003820 0.000004478 -0.000003453 -0.000001758 0.000001143 0.000002009 -0.000001597 -0.000003259 -0.000004994 -0.000004209 0.000000964 0.000000379 -0.000000312 0.000000489 -0.000000103 0.000002430 0.000000351 -0.000002020 -0.000001545 -0.000000471 0.000003586 0.000001719 -0.000006730 0.000015221 -0.000001259 -0.000009220 0.000006786 -0.000002029 0.000006785 0.000000825 0.000004379 0.000004303 -0.000000112 0.000006095 -0.000000073 -0.000000834 -0.000003136 -0.000012439 0.000012598 -0.000001011 -0.000000433 0.000000837 -0.000006524 0.000010827 0.000001088 -0.000005554 0.000000422 -0.000000537 0.000001204 0.000000126 -0.000002736 0.000000630 0.000000443 0.000000262 0.000000940 0.000000612 0.000000468 0.000000815 -0.000000263 0.000000310 0.000001030 -0.000000773 -0.000000400 -0.000000298 -0.000000529 -0.000000116 -0.000000406 0.000000048 -0.000002543 0.000002418 0.000000177 0.000001326 0.000001769 0.000001747 -0.000001226 -0.000000391 0.000001906 -0.000000521 -0.000000329 0.000000658 -0.000000474 -0.000000941 -0.000000872 0.000000244 -0.000000283 -0.000000720 -0.000000404 -0.000000783 -0.000001325 -0.000000335 0.000000128 366.2446999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6188,.4649,1.6567;-2.1346,1.4468,2.5924;-1.4873,-.9396,2.0309;-2.1429,-2.694,-1.1686;-.3795,-1.3786,-.6939;-.5206,2.9883,.3528;3.2342,-2.1147,.7784;-.0458,.9022,1.2022;1.5401,2.1152,-.0301;3.61,1.521,-.8301;2.3486,-.0276,.4504;4.4646,-.6586,-.4164;-2.5999,.5853,.1407;-2.5684,-.4069,-.8517;-3.4671,1.6684,.0478;-3.4563,-.3002,-1.9247;-4.3222,1.7739,-1.047;-4.3218,.7864,-2.027;-1.568,-1.5215,-.8677;.2433,2.0612,.5105;2.5312,1.1615,-.1323;4.5516,.5691,-.9335;3.339,-.9001,.2619;-1.2531,-3.8287,-1.2413;5.8011,.9275,-1.6788;2.033,-2.4416,1.5138;-3.4646,2.4136,.8313;.6029,.1166,1.0702;-3.4538,-1.0718,-2.684;-4.9905,2.6231,-1.1236;-4.9944,.8577,-2.8737;1.7344,2.9832,-.512;6.3822,.0346,-1.9027;6.4061,1.5995,-1.0618;5.5528,1.4649,-2.5957;-.7891,-3.9996,-.269;-.4778,-3.6572,-1.9894;-1.8822,-4.6709,-1.519;1.1543,-2.3417,.8767;2.1727,-3.4745,1.8244;1.931,-1.7967,2.3882; Gaussian 16 GINC-HAMILTON34 ALCAMI Optimization CONF13 gas EM64L-G16RevC.01 117 C1[X(C14H15N5O6S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2446999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6187,.4649,1.6567;-2.1346,1.4468,2.5924;-1.4873,-.9396,2.0309;-2.1429,-2.694,-1.1686;-.3795,-1.3786,-.6939;-.5206,2.9883,.3528;3.2342,-2.1147,.7784;-.0458,.9022,1.2022;1.5401,2.1152,-.0301;3.61,1.521,-.8301;2.3486,-.0276,.4504;4.4646,-.6586,-.4164;-2.5999,.5853,.1407;-2.5684,-.4069,-.8517;-3.4671,1.6684,.0478;-3.4563,-.3002,-1.9247;-4.3222,1.7739,-1.047;-4.3218,.7864,-2.027;-1.568,-1.5215,-.8677;.2433,2.0612,.5105;2.5312,1.1615,-.1323;4.5516,.5691,-.9335;3.339,-.9001,.2619;-1.2531,-3.8287,-1.2413;5.8011,.9275,-1.6788;2.033,-2.4416,1.5138;-3.4646,2.4136,.8313;.6029,.1166,1.0702;-3.4538,-1.0718,-2.684;-4.9905,2.6231,-1.1236;-4.9944,.8577,-2.8737;1.7344,2.9832,-.512;6.3822,.0346,-1.9027;6.4061,1.5995,-1.0618;5.5528,1.4649,-2.5957;-.7891,-3.9996,-.269;-.4778,-3.6572,-1.9894;-1.8822,-4.6709,-1.519;1.1543,-2.3417,.8767;2.1727,-3.4745,1.8244;1.931,-1.7967,2.3882; Optimization CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 22 24 24 24 25 25 25 26 26 26 2 3 8 13 19 24 19 20 23 26 20 28 20 21 32 21 22 21 23 22 23 14 15 16 19 17 27 18 29 18 30 31 25 36 37 38 33 34 35 39 40 41 1.4511 1.4594 1.6947 1.8099 1.34 1.4438 1.2096 1.2115 1.324 1.4459 1.3803 1.0273 1.406 1.3793 1.0116 1.3341 1.3429 1.3368 1.3333 1.335 1.3361 1.4037 1.3906 1.3968 1.4978 1.3931 1.0814 1.393 1.0826 1.3912 1.0833 1.0837 1.4984 1.0908 1.0909 1.0872 1.0886 1.0946 1.0914 1.09 1.0876 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 8 19 23 1 1 20 20 20 21 21 21 22 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 4 4 5 6 6 8 9 9 10 10 10 12 7 7 11 4 4 4 36 36 37 22 22 22 33 33 34 7 7 7 39 39 40 1 1 1 1 1 1 4 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 8 13 8 13 13 24 26 20 28 28 21 32 32 22 23 23 14 15 15 16 19 19 17 27 27 18 29 29 18 30 30 17 31 31 5 14 14 8 9 9 10 11 11 12 25 25 11 12 12 36 37 38 37 38 38 33 34 35 34 35 35 39 40 41 40 41 41 121.193 109.1627 107.602 103.5037 109.124 105.1479 115.7574 118.1388 123.0551 115.0376 116.4531 131.6577 113.162 114.8307 114.5976 114.7693 114.6954 122.2076 116.4798 121.1531 118.3454 123.2685 118.2458 119.623 119.1378 121.2391 120.7293 118.8742 120.393 119.9749 119.5763 120.4467 120.1413 119.6231 120.2356 123.8633 111.5256 124.5258 125.1511 120.1337 114.7152 115.6893 118.9859 125.3237 125.191 116.9655 117.8405 119.1005 115.5023 125.3969 109.9017 110.4181 105.3725 109.4851 110.6372 110.9664 110.5656 109.1166 110.2355 108.929 110.6372 107.2763 110.5941 104.6742 110.5846 110.9479 109.8012 110.1476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 13 13 2 2 3 3 8 8 24 24 19 19 19 26 26 23 23 23 1 1 28 28 21 21 32 32 20 20 32 32 22 22 21 21 23 23 21 21 23 23 22 22 1 1 15 15 1 1 14 14 13 13 19 19 13 13 16 16 13 13 27 27 14 14 29 29 15 15 30 30 10 10 10 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 8 8 8 8 8 8 13 13 13 13 13 13 19 19 24 24 24 23 23 26 26 26 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 21 21 23 23 22 22 23 23 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 25 25 25 25 25 25 20 28 20 28 20 28 14 15 14 15 14 15 5 14 36 37 38 11 12 39 40 41 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 16 19 16 19 17 27 17 27 18 29 18 29 4 5 4 5 18 30 18 30 17 31 17 31 16 31 16 31 33 34 35 33 34 35 -63.7888 143.2632 165.8695 12.9215 51.4089 -101.5392 -165.5475 9.908 -32.3033 143.1522 78.1788 -106.3657 1.778 178.55 62.3052 -58.5785 -178.4674 0.7332 -179.44 59.884 179.4351 -61.9654 13.3316 -166.7347 165.9284 -14.1379 -171.3713 8.6915 1.3533 -178.584 173.6332 -6.0089 1.0041 -178.638 -178.9973 0.619 0.786 -178.57 177.895 -1.7097 -178.6086 1.5831 -0.8954 178.4556 179.8028 -0.3828 173.6483 -10.7389 -1.598 174.0148 -175.4511 4.4543 0.0558 179.9612 1.9655 -178.7184 -173.8709 5.4452 136.7333 -46.5202 -47.6498 129.0967 1.1502 -179.3854 -178.7531 0.7113 -0.8024 179.214 179.8919 -0.0916 -0.7849 179.1986 179.7555 -0.2611 -166.741 73.4744 -44.0909 13.8541 -105.9305 136.5043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00002 0.00261 0.00305 0.00337 0.00496 0.00593 0.00723 0.00787 0.01128 0.01242 0.01484 0.01579 0.01704 0.01786 0.01929 0.02099 0.02152 0.02192 0.02366 0.02547 0.02554 0.02724 0.02771 0.03515 0.03904 0.04818 0.05453 0.05597 0.05641 0.06631 0.06789 0.08284 0.08381 0.08418 0.08605 0.09193 0.11154 0.11481 0.11577 0.11896 0.12269 0.12402 0.12485 0.12591 0.12702 0.12777 0.13433 0.13965 0.14198 0.14968 0.15922 0.17065 0.17367 0.18020 0.18532 0.18554 0.18676 0.18804 0.19034 0.19322 0.19648 0.20002 0.20639 0.22139 0.22488 0.23413 0.23653 0.23935 0.24372 0.24860 0.25541 0.25944 0.26707 0.27398 0.28763 0.30775 0.32344 0.33236 0.33356 0.33718 0.33783 0.33823 0.34192 0.34389 0.34473 0.34870 0.35077 0.35552 0.35721 0.35854 0.35943 0.36141 0.36576 0.36878 0.37702 0.38038 0.38523 0.41401 0.42284 0.43282 0.43795 0.46022 0.46165 0.46334 0.46535 0.50415 0.50503 0.53090 0.54686 0.57396 0.58906 0.61627 0.63910 0.66985 0.84179 0.84894 0.98305 Angle between quadratic step and forces= 83.26 degrees. 1 2 3 4 0.02120976 0.00090428 0.00000112 0.00000000 0.00087818 0.00000162 0.00000139 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.74227 2.75787 3.20254 3.42015 2.53232 2.72839 2.28572 2.28946 2.50191 2.73233 2.60837 1.94125 2.65705 2.60651 1.91162 2.52108 2.53771 2.52614 2.51965 2.52286 2.52490 2.65261 2.62783 2.63961 2.83046 2.63260 2.04348 2.63239 2.04578 2.62901 2.04720 2.04790 2.83149 2.06134 2.06157 2.05455 2.05720 2.06857 2.06251 2.05971 2.05523 2.06230 2.11522 1.90525 1.87801 1.80648 1.90457 1.83518 2.02035 2.06191 2.14772 2.00779 2.03249 2.29786 1.97505 2.00417 2.00011 2.00310 2.00181 2.13292 2.03296 2.11452 2.06552 2.15144 2.06378 2.08782 2.07935 2.11602 2.10712 2.07475 2.10125 2.09396 2.08700 2.10219 2.09686 2.08782 2.09851 2.16182 1.94649 2.17339 2.18430 2.09673 2.00216 2.01916 2.07670 2.18731 2.18499 2.04143 2.05670 2.07870 2.01590 2.18859 1.91815 1.92716 1.83910 1.91088 1.93098 1.93673 1.92973 1.90444 1.92397 1.90117 1.93098 1.87232 1.93023 1.82691 1.93007 1.93641 1.91639 1.92244 -1.11332 2.50041 2.89497 0.22552 0.89725 -1.77219 -2.88935 0.17293 -0.56380 2.49848 1.36448 -1.85643 0.03103 3.11629 1.08743 -1.02239 -3.11484 0.01280 -3.13182 1.04517 3.13173 -1.08150 0.23268 -2.91007 2.89600 -0.24675 -2.99099 0.15169 0.02362 -3.11688 3.03047 -0.10488 0.01752 -3.11782 -3.12409 0.01080 0.01372 -3.11663 3.10485 -0.02984 -3.11731 0.02763 -0.01563 3.11464 3.13815 -0.00668 3.03074 -0.18743 -0.02789 3.03713 -3.06220 0.07774 0.00097 3.14092 0.03431 -3.11922 -3.03462 0.09504 2.38645 -0.81193 -0.83165 2.25316 0.02008 -3.13087 -3.11983 0.01241 -0.01401 3.12787 3.13971 -0.00160 -0.01370 3.12761 3.13733 -0.00456 -2.91018 1.28237 -0.76953 0.24180 -1.84884 2.38245 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 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 0.00001 -0.00001 -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 -0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00006 0.00000 -0.00002 0.00010 -0.00006 -0.00003 -0.00000 0.00006 -0.00012 0.00000 0.00063 -0.00046 -0.00042 0.00045 0.00046 -0.00063 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00006 0.00001 0.00001 0.00000 0.00040 0.00072 -0.00111 0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00003 0.00004 -0.00002 -0.00000 0.00008 0.00002 0.00005 0.00009 -0.00005 0.00005 0.00004 -0.00015 -0.00002 0.00012 0.00004 -0.00003 -0.00001 -0.00000 -0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00001 0.00006 -0.00001 -0.00004 -0.00033 0.00025 0.00007 0.00002 0.00149 -0.00155 -0.00026 0.00030 -0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00035 -0.00264 0.00292 -0.00599 0.00328 0.00266 0.00004 0.00000 0.00006 -0.00004 -0.00003 -0.00004 0.00042 0.00003 0.00042 0.00002 0.00037 -0.00002 -0.00000 -0.00005 0.00001 -0.00004 0.00005 0.00000 -0.00010 -0.00008 0.00008 0.00010 0.00009 0.00012 0.00040 -0.00002 -0.00005 -0.00006 -0.00044 -0.00044 -0.00005 -0.00006 -0.00047 -0.00047 -0.00003 -0.00003 0.00020 0.00052 -0.00024 0.00007 -0.00005 -0.00038 0.00041 0.00461 0.00005 0.00039 -0.00011 -0.00042 -0.00043 -0.00465 0.00015 0.00044 -0.00009 -0.00019 -0.00003 -0.00014 0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00013 0.00009 0.00062 0.00064 0.00052 0.00053 0.00003 0.00002 0.00004 0.00003 0.00001 0.00000 0.00005 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.07989 0.08915 0.08580 0.08377 0.09303 0.08968 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00006 0.00000 -0.00002 0.00010 -0.00006 -0.00003 -0.00000 0.00006 -0.00012 0.00000 0.00063 -0.00046 -0.00042 0.00045 0.00046 -0.00063 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00006 0.00001 0.00001 0.00000 0.00040 0.00072 -0.00111 0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00003 0.00004 -0.00002 -0.00000 0.00008 0.00002 0.00005 0.00009 -0.00005 0.00005 0.00004 -0.00015 -0.00002 0.00012 0.00004 -0.00003 -0.00001 -0.00000 -0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00001 0.00006 -0.00001 -0.00004 -0.00033 0.00025 0.00007 0.00002 0.00149 -0.00155 -0.00026 0.00030 -0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00036 -0.00264 0.00291 -0.00600 0.00328 0.00266 0.00004 0.00000 0.00006 -0.00004 -0.00003 -0.00004 0.00042 0.00003 0.00042 0.00002 0.00037 -0.00002 -0.00000 -0.00005 0.00001 -0.00004 0.00005 0.00000 -0.00010 -0.00008 0.00008 0.00010 0.00009 0.00012 0.00040 -0.00002 -0.00005 -0.00006 -0.00044 -0.00044 -0.00005 -0.00006 -0.00047 -0.00047 -0.00003 -0.00003 0.00020 0.00051 -0.00024 0.00007 -0.00005 -0.00038 0.00041 0.00461 0.00005 0.00039 -0.00011 -0.00042 -0.00043 -0.00465 0.00015 0.00044 -0.00009 -0.00019 -0.00003 -0.00014 0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00013 0.00009 0.00062 0.00064 0.00052 0.00053 0.00003 0.00002 0.00004 0.00003 0.00001 0.00000 0.00005 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.07990 0.08915 0.08580 0.08377 0.09303 0.08968 2.74228 2.75784 3.20253 3.42018 2.53236 2.72833 2.28572 2.28944 2.50201 2.73227 2.60834 1.94125 2.65710 2.60640 1.91162 2.52172 2.53726 2.52571 2.52010 2.52332 2.52427 2.65262 2.62782 2.63961 2.83043 2.63260 2.04348 2.63239 2.04577 2.62900 2.04720 2.04790 2.83143 2.06135 2.06157 2.05455 2.05760 2.06929 2.06140 2.05972 2.05523 2.06231 2.11522 1.90522 1.87799 1.80651 1.90461 1.83516 2.02035 2.06199 2.14774 2.00783 2.03258 2.29781 1.97510 2.00421 1.99996 2.00308 2.00193 2.13296 2.03292 2.11451 2.06551 2.15141 2.06381 2.08782 2.07935 2.11602 2.10713 2.07473 2.10126 2.09396 2.08699 2.10219 2.09686 2.08782 2.09851 2.16179 1.94651 2.17340 2.18436 2.09671 2.00211 2.01883 2.07695 2.18738 2.18501 2.04292 2.05515 2.07843 2.01619 2.18855 1.91817 1.92718 1.83912 1.91084 1.93097 1.93671 1.92938 1.90180 1.92689 1.89517 1.93426 1.87498 1.93027 1.82691 1.93013 1.93637 1.91636 1.92240 -1.11291 2.50044 2.89538 0.22555 0.89763 -1.77221 -2.88935 0.17287 -0.56379 2.49844 1.36453 -1.85643 0.03093 3.11620 1.08751 -1.02229 -3.11475 0.01292 -3.13142 1.04515 3.13169 -1.08156 0.23224 -2.91051 2.89595 -0.24681 -2.99146 0.15123 0.02359 -3.11691 3.03067 -0.10436 0.01728 -3.11775 -3.12414 0.01042 0.01412 -3.11202 3.10490 -0.02945 -3.11742 0.02721 -0.01606 3.10999 3.13830 -0.00624 3.03065 -0.18762 -0.02792 3.03699 -3.06214 0.07778 0.00098 3.14091 0.03433 -3.11924 -3.03449 0.09513 2.38707 -0.81129 -0.83113 2.25370 0.02010 -3.13085 -3.11979 0.01245 -0.01399 3.12787 3.13975 -0.00156 -0.01374 3.12758 3.13730 -0.00457 -2.83028 1.37152 -0.68373 0.32557 -1.75581 2.47213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.144781 0.021218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.475663e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 696 A 670 A 670 1070 696 99 99 2688.6334844402 41 41 41 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 -0.0492293791 0.000000 1.451149 0.000000 1.459399 2.535626 0.000000 4.270346 5.593936 3.707344 0.000000 3.234090 4.675777 2.973897 2.250568 0.000000 3.045271 3.161792 4.379348 6.102012 4.492743 0.000000 5.565681 6.693192 5.024168 5.747998 3.970960 6.349774 0.000000 1.694709 2.567567 2.481318 4.790717 2.984676 2.301862 4.476554 0.000000 3.943017 4.563726 4.769166 6.163526 4.041323 2.270491 4.627744 2.346288 0.000000 5.885535 6.687246 6.342105 7.139758 4.933805 4.540251 3.993310 4.228228 2.297319 0.000000 4.175819 5.182745 4.247781 5.468450 3.252241 4.163796 2.290789 2.676329 2.340184 2.372569 0.000000 6.524310 7.552106 6.441483 6.954600 4.905141 6.224391 2.249737 5.039757 4.049211 2.377423 2.372098 0.000000 1.809863 2.640055 2.671350 3.560485 3.079514 3.184754 6.460148 2.783996 4.416928 6.354582 4.995906 7.194729 0.000000 2.820300 3.935314 3.124354 2.347784 2.400025 4.143886 6.264485 3.506527 4.890403 6.472253 5.100593 7.050897 1.403699 0.000000 2.730146 2.881000 3.828045 4.718421 4.400828 3.243055 7.730033 3.691248 5.027734 7.132912 6.071341 8.279019 1.390586 2.433866 0.000000 4.097385 5.020315 4.464539 2.833171 3.484887 4.961825 7.440577 4.780667 5.864132 7.378896 6.277931 8.071168 2.404855 1.396822 2.786759 0.000000 4.041325 4.258885 4.987273 4.972565 5.060401 4.229249 8.692107 4.909827 5.959631 7.939228 7.070172 9.139052 2.406160 2.805376 1.393111 2.412911 0.000000 4.580373 5.153566 5.242125 4.195010 4.691096 4.996094 8.566251 5.359612 6.333673 8.055211 7.162040 9.048924 2.775650 2.424884 2.410988 1.392998 1.391211 0.000000 3.212633 4.593968 2.957462 1.340045 1.209552 4.787996 5.110984 3.532098 4.856714 6.005812 4.394138 6.110601 2.553530 1.497817 3.823670 2.484923 4.298613 3.775543 0.000000 2.707220 3.219599 3.783000 5.578961 3.697349 1.211530 5.143480 1.380291 1.406049 3.663885 2.966330 5.106455 3.224664 3.981542 3.759724 5.019304 4.832386 5.376247 4.244507 0.000000 4.572574 5.410692 5.024227 6.147001 3.903804 3.589717 3.472304 2.913640 1.379307 1.334100 1.336774 2.670434 5.170582 5.383637 6.022446 6.418710 6.941282 7.120031 4.954052 2.541178 0.000000 6.692787 7.609703 6.894361 7.451067 5.307223 5.764889 3.445120 5.080176 3.503700 1.342900 2.669204 1.335042 7.231719 7.187024 8.152994 8.115699 8.955936 8.943178 6.467132 4.782610 2.252700 0.000000 5.328070 6.395293 5.140461 5.942692 3.869126 5.479463 1.323952 3.948355 3.523352 2.669785 1.333341 1.336122 6.123082 6.031672 7.277849 7.163662 8.219399 8.171455 5.073528 4.291273 2.249060 2.249013 0.000000 5.192994 6.580712 4.371349 1.443802 2.658211 7.039116 5.210874 5.459828 6.678310 7.241456 5.502960 6.589521 4.817412 3.686509 6.064786 4.215630 6.391137 5.597704 2.358354 6.324482 6.360287 7.289037 5.650150 0.000000 8.148225 9.027042 8.388586 8.745383 6.669934 6.952514 4.677767 6.518172 4.720690 2.423491 4.167199 2.428132 8.602550 8.515455 9.456736 9.341706 10.178256 10.129897 7.807597 6.080106 3.624650 1.498362 3.628820 8.519104 0.000000 4.669413 5.801038 3.862127 4.969618 3.438629 6.111647 1.445886 3.949621 4.836480 4.866506 2.656630 3.580085 5.701895 5.559524 7.020883 6.822131 8.044689 7.958743 4.414164 4.948220 3.992533 4.625692 2.376768 4.507016 5.978456 0.000000 2.808243 2.409428 4.073439 5.642211 5.121025 3.037550 8.085973 3.756393 5.087083 7.321732 6.316514 8.594628 2.137157 3.404607 1.081363 3.867881 2.161627 3.398865 4.687156 3.738404 6.200567 8.412901 7.589149 6.939264 9.714051 7.366355 0.000000 2.323978 3.402975 2.531294 4.522248 2.512468 3.165903 3.462357 1.027266 2.466458 3.824404 1.858074 4.209931 3.367670 3.744919 4.474149 5.061592 5.611160 5.856064 3.339336 2.055177 2.501273 4.451064 3.028813 4.934900 5.935968 2.964248 4.677363 0.000000 4.956928 5.993753 5.110263 2.578062 3.675078 5.857532 7.603020 5.532999 6.491533 7.749697 6.677067 8.247052 3.384410 2.140912 3.869305 1.082578 3.395907 2.153678 2.656680 5.804260 6.878932 8.357239 7.406161 3.811195 9.521634 7.042975 4.950355 5.653582 0.000000 4.874089 4.832057 5.908959 6.031793 6.120380 4.721543 9.680376 5.728930 6.640915 8.675771 7.960253 10.033315 3.386123 3.888661 2.145736 3.397245 1.083329 2.153257 5.381201 5.511624 7.726243 9.762466 9.149511 7.457081 10.938043 9.051882 2.488718 6.510011 4.295206 0.000000 5.663429 6.197148 6.291661 4.863451 5.572252 5.913126 9.480691 6.411230 7.236534 8.868642 8.108855 9.889899 3.859334 3.401990 3.394825 2.146443 2.151339 1.083702 4.628796 6.350971 8.015165 9.745450 9.075728 6.214895 10.861670 8.917432 4.299805 6.887148 2.476385 2.485883 0.000000 4.721112 5.192970 5.677497 6.906103 4.850415 2.415134 5.468341 3.230803 1.011584 2.399389 3.220005 4.552544 4.996166 5.488366 5.394259 6.302362 6.199278 6.618049 5.596820 2.029576 2.024267 3.733902 4.272464 7.473889 4.703721 5.798396 5.399903 3.464204 6.933847 6.762195 7.441246 0.000000 8.767571 9.733261 8.851658 8.981152 7.012817 7.839638 4.660254 7.191137 5.593018 3.323394 4.670268 2.523350 9.228053 9.022915 10.172676 9.844260 10.878525 10.731144 8.166901 6.900543 4.385667 2.139198 3.849742 8.582627 1.088623 6.059711 10.492625 6.499673 9.928876 11.689527 11.447630 5.677159 0.000000 8.548503 9.290898 8.849785 9.567172 7.419540 7.204808 5.219474 6.873104 5.000890 2.806811 4.625830 3.047230 9.142382 9.198485 9.935672 10.080751 10.729782 10.801942 8.565326 6.377035 4.008830 2.125468 4.172263 9.389474 1.094642 6.487600 10.083607 6.357866 10.343427 11.442637 11.567449 4.903263 1.776647 0.000000 8.397246 9.274270 8.760674 8.863133 6.847932 6.920968 5.438162 6.788548 4.806952 2.625809 4.666182 3.231568 8.644477 8.514593 9.401482 9.204854 10.000458 9.914197 7.912610 6.180213 3.910214 2.137193 4.319725 8.727934 1.091433 6.673638 9.693195 6.305381 9.357423 10.708311 10.568299 4.607251 1.792723 1.760423 0.000000 4.932350 6.297722 3.891032 2.084869 2.686641 7.020602 4.564759 5.171485 6.547785 7.081243 5.112654 6.227743 4.946533 4.051238 6.276776 4.851880 6.813322 6.202981 2.665665 6.197290 6.138407 7.059570 5.189422 1.090817 8.348336 3.683741 7.035505 4.546880 4.637356 7.889368 6.932726 7.428737 8.388812 9.151519 8.688705 0.000000 5.620257 7.056120 4.956468 2.091339 2.623000 7.046270 4.880487 5.582180 6.421209 6.698370 5.207215 5.991067 5.199931 4.028520 6.437987 4.488316 6.720448 5.875710 2.647199 6.282472 5.976847 6.653665 5.219025 1.090934 7.780806 4.478186 7.330227 4.976986 4.002923 7.781775 6.447184 7.153394 7.790855 8.711047 7.935455 1.781545 0.000000 6.044054 7.375217 5.165231 2.024566 3.711883 8.001262 6.163558 6.468089 7.744692 8.305303 6.583141 7.589124 5.558541 4.370063 6.719603 4.663192 6.907391 5.999394 3.231307 7.345554 7.444285 8.318245 6.682152 1.087221 9.507897 5.431021 7.630097 5.983250 4.096439 7.938550 6.487443 8.525145 9.517841 10.403023 9.699754 1.791065 1.794714 0.000000 4.021811 5.302177 3.205613 3.896008 2.397276 5.611418 2.094575 3.474023 4.564577 4.885071 2.638734 3.932246 4.816958 4.537513 6.174572 5.768294 7.115535 6.942964 3.335590 4.511019 3.896965 4.826094 2.688698 3.534525 6.229834 1.089952 6.629445 2.526819 5.960394 8.149151 7.880901 5.533460 6.379919 6.846380 6.774524 2.799661 3.550897 4.514936 0.000000 5.470054 6.584937 4.456863 5.309544 4.153098 7.154463 2.017453 4.946112 5.923220 5.836704 3.714793 4.266495 6.488015 6.248913 7.836630 7.471082 8.830282 8.669908 5.005342 6.007707 5.044775 5.442072 3.229410 4.610839 6.694434 1.087578 8.211895 3.991161 7.599748 9.858092 9.602465 6.881310 6.627665 7.210994 7.440432 3.664699 4.647935 5.389908 1.793999 0.000000 4.271998 5.204833 3.542143 5.482010 3.874579 5.748768 2.095505 3.549360 4.615628 4.917664 2.656864 3.947150 5.590515 5.715978 6.828138 7.061383 7.978192 8.078600 4.787358 4.610522 3.932455 4.847534 2.703246 5.238402 6.240149 1.091322 7.018745 2.676156 7.432962 8.931590 9.093645 5.594356 6.448227 6.592745 6.970990 4.394577 5.331706 6.169862 1.784622 1.786461 0.000000 C14H15N5O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2446999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6701,-.632,1.5623;2.2235,-1.7274,2.3366;1.494,.6936,2.1469;2.0728,2.9375,-.7468;.357,1.5062,-.4781;.6494,-2.962,-.1118;-3.271,1.8861,1.0909;.11,-1.0476,1.0469;-1.4414,-2.1109,-.3558;-3.5344,-1.4716,-1.0546;-2.3182,-.0952,.4472;-4.4588,.589,-.312;2.6462,-.486,.0453;2.5761,.6446,-.7836;3.5485,-1.5122,-.2125;3.4611,.7333,-1.8606;4.4006,-1.4202,-1.3109;4.3618,-.2951,-2.1283;1.539,1.7141,-.6285;-.1441,-2.0963,.1862;-2.4643,-1.1867,-.3106;-4.5077,-.5475,-1.0109;-3.3382,.7619,.3948;1.1454,4.0393,-.6447;-5.7487,-.8298,-1.8017;-2.0773,2.1371,1.8672;3.5753,-2.3681,.4478;-.5652,-.2734,1.0368;3.4287,1.6113,-2.493;5.0963,-2.2247,-1.5168;5.0317,-.2134,-2.9763;-1.6093,-2.901,-.9647;-6.3605,.0667,-1.8862;-6.3276,-1.6082,-1.2945;-5.4877,-1.212,-2.7901;.6813,4.0438,.3425;.3721,3.9581,-1.4099;1.7444,4.9348,-.7905;-1.1993,2.1655,1.2219;-2.2496,3.1051,2.3321;-1.9489,1.3699,2.6326; 0.3006925 0.1378853 0.1211704 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= 670 RedAO= T EigKep= 1.33D-06 NBF= 670 NBsUse= 668 1.00D-06 EigRej= 9.20D-07 NBFU= 668 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= 688 688 688 688 688 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1666.23335936238 -1666.23335936258 -0.000000000195 -1666.23335936 2 1.660933507686e+03 -9.287383904372e+03 3.271632782263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414595751 LenY= 1414110639 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12716 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= 770000000 NMat= 123 IRICut= 307 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.68% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.63D-14 1.00D-09 XBig12= 2.54D+02 5.01D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.63D-14 1.00D-09 XBig12= 8.19D+01 1.21D+00. 123 vectors produced by pass 2 Test12= 5.63D-14 1.00D-09 XBig12= 7.62D-01 6.42D-02. 123 vectors produced by pass 3 Test12= 5.63D-14 1.00D-09 XBig12= 4.34D-03 3.51D-03. 123 vectors produced by pass 4 Test12= 5.63D-14 1.00D-09 XBig12= 1.37D-05 2.60D-04. 114 vectors produced by pass 5 Test12= 5.63D-14 1.00D-09 XBig12= 2.40D-08 1.12D-05. 58 vectors produced by pass 6 Test12= 5.63D-14 1.00D-09 XBig12= 3.23D-11 7.73D-07. 5 vectors produced by pass 7 Test12= 5.63D-14 1.00D-09 XBig12= 4.67D-14 4.84D-08. 1 vectors produced by pass 8 Test12= 5.63D-14 1.00D-09 XBig12= 7.44D-17 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 793 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.191 -25.062 240.580 -3.537 12.160 197.787 383.279 -54.013 391.809 -11.339 18.558 314.654 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT115822.800S Sat Sep 7 07:14:03 2024 -89.08620 -19.19625 -19.18676 -19.13859 -19.13240 -19.13170 -19.11778 -14.38156 -14.36555 -14.34135 -14.33051 -14.32664 -10.33783 -10.33358 -10.32717 -10.31904 -10.27863 -10.24586 -10.23928 -10.23363 -10.23281 -10.21365 -10.21140 -10.21123 -10.20884 -10.18110 -8.14701 -6.11028 -6.10912 -6.10807 -1.14226 -1.13777 -1.12188 -1.08854 -1.05069 -1.04592 -1.02862 -0.97789 -0.94182 -0.92507 -0.90361 -0.89882 -0.80951 -0.80038 -0.77454 -0.75247 -0.74314 -0.72102 -0.69845 -0.66857 -0.65698 -0.63879 -0.61823 -0.60385 -0.59397 -0.58179 -0.57252 -0.55493 -0.53789 -0.52412 -0.51827 -0.51672 -0.50902 -0.50576 -0.49704 -0.49088 -0.47909 -0.47135 -0.46522 -0.45973 -0.45898 -0.45589 -0.44875 -0.43310 -0.42917 -0.42646 -0.41343 -0.41104 -0.40407 -0.39872 -0.39328 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.383234 -0.036837 -0.201665 -0.021434 -0.180418 -0.230718 -0.112791 -0.418020 -0.450223 -0.056592 -0.278342 -0.141694 0.070614 0.613597 -0.001166 -0.144518 -0.397352 -0.321812 -0.674930 0.225813 0.091351 -0.008765 0.129487 -0.163739 -0.409205 -0.188529 0.187063 0.438944 0.146016 0.143279 0.140499 0.354636 0.168721 0.168030 0.161217 0.168812 0.172300 0.163091 0.184319 0.162927 0.164800 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O O N N N N N C C C C C C C C C C C C C C 0.383234 -0.036837 -0.201665 -0.021434 -0.180418 -0.230718 -0.112791 0.020924 -0.095586 -0.056592 -0.278342 -0.141694 0.070614 0.613597 0.185897 0.001497 -0.254072 -0.181313 -0.674930 0.225813 0.091351 -0.008765 0.129487 0.340463 0.088764 0.323517 -0.00000 2.36156663e-01 1.15219480e+00 -1.79578546e+00 2.86190816e+02 -2.50618075e+01 2.40580034e+02 -3.53741475e+00 1.21599121e+01 1.97786712e+02 -2.0413 -0.0000 0.0020 0.0024 1.8300 3.0312 12.9429 16.6910 23.5677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9385 16.6906 23.5652 41.8101 48.1430 63.8360 74.9782 95.1193 100.0489 116.7014 124.8100 147.5702 159.9573 165.9175 180.9080 187.7213 198.4999 218.6256 224.4047 239.5849 252.2837 254.8741 260.9581 277.2059 316.3524 334.1058 353.7899 366.0838 401.9273 416.3110 442.4388 466.0127 506.9181 535.6425 555.9286 570.4859 584.6482 618.4210 637.3606 645.9791 662.3563 685.8652 702.4475 725.3556 731.1047 749.2915 753.8166 765.7516 769.1521 803.5793 831.4775 844.1522 870.9641 901.4407 953.2434 974.5466 986.2029 1001.7090 1008.3512 1015.4013 1025.0614 1049.5424 1062.0165 1071.4586 1088.6520 1116.8362 1139.6091 1141.5102 1163.9964 1170.9422 1172.5630 1201.3263 1213.9885 1216.2797 1237.8684 1254.1122 1298.1602 1300.7818 1319.3630 1335.7210 1350.7889 1393.3967 1418.1263 1431.9821 1467.3209 1469.6189 1473.4499 1479.0629 1484.7147 1487.2595 1494.7376 1495.2105 1507.5843 1509.1987 1516.9149 1544.8717 1590.4699 1609.7155 1620.3998 1631.4590 1766.7037 1782.6064 3038.4225 3048.9465 3049.7449 3100.0102 3124.9750 3132.5036 3147.5142 3159.1144 3161.6565 3175.3722 3190.5642 3200.9408 3218.7740 3316.2691 3607.3157 4.1389 1.0855 5.4578 5.8400 7.3059 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1 1 1 1 1 1 1 1 1 298.150 1.00000 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 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 381.07431 0.99999 0.00319 -0.00253 -0.00313 0.99972 0.02336 0.00261 -0.02335 0.99972 asymmetric 1 0.01443 0.00662 0.00582 0.30069 0.13789 0.12117 794040.9 18.62 24.01 33.91 60.16 69.27 91.85 107.88 136.86 143.95 167.91 179.57 212.32 230.14 238.72 260.29 270.09 285.60 314.55 322.87 344.71 362.98 366.71 375.46 398.84 455.16 480.70 509.02 526.71 578.28 598.98 636.57 670.49 729.34 770.67 799.86 820.80 841.18 889.77 917.02 929.42 952.98 986.81 1010.67 1043.62 1051.90 1078.06 1084.57 1101.75 1106.64 1156.17 1196.31 1214.55 1253.12 1296.97 1371.50 1402.16 1418.93 1441.24 1450.79 1460.94 1474.83 1510.06 1528.00 1541.59 1566.33 1606.88 1639.64 1642.38 1674.73 1684.72 1687.06 1728.44 1746.66 1749.96 1781.02 1804.39 1867.76 1871.53 1898.27 1921.80 1943.48 2004.79 2040.37 2060.30 2111.15 2114.45 2119.97 2128.04 2136.17 2139.83 2150.59 2151.27 2169.08 2171.40 2182.50 2222.73 2288.33 2316.02 2331.39 2347.31 2541.89 2564.77 4371.61 4386.75 4387.90 4460.22 4496.14 4506.97 4528.57 4545.26 4548.92 4568.65 4590.51 4605.44 4631.10 4771.37 5190.12 0.302434 0.327153 0.328097 0.244660 -1665.930925 -1665.906206 -1665.905262 -1665.988700 205.292 90.093 175.610 0.000 0.000 0.000 0.889 2.981 43.706 0.889 2.981 35.413 203.514 84.131 96.491 1 0.593 1.987 7.499 2 0.593 1.986 6.993 3 0.593 1.985 6.309 4 0.594 1.980 5.171 5 0.595 1.978 4.892 6 0.597 1.972 4.335 7 0.599 1.966 4.018 8 0.603 1.953 3.552 9 0.604 1.949 3.453 10 0.608 1.936 3.154 11 0.610 1.928 3.025 12 0.617 1.905 2.703 13 0.622 1.891 2.550 14 0.624 1.884 2.481 15 0.630 1.866 2.319 16 0.632 1.857 2.250 17 0.637 1.842 2.147 18 0.646 1.813 1.970 19 0.649 1.804 1.923 20 0.657 1.780 1.806 21 0.664 1.759 1.715 22 0.665 1.755 1.697 23 0.669 1.744 1.655 24 0.678 1.716 1.551 25 0.703 1.642 1.329 26 0.716 1.607 1.240 27 0.730 1.567 1.149 28 0.739 1.542 1.096 29 0.768 1.466 0.956 30 0.780 1.435 0.905 31 0.802 1.378 0.819 32 0.823 1.325 0.749 33 0.862 1.235 0.641 34 0.891 1.171 0.575 35 0.911 1.127 0.532 36 0.927 1.095 0.503 37 0.942 1.065 0.477 38 0.978 0.993 0.419 0.375372e+27 26.574461 61.189959 0.104844e+12 11.020544 25.375739 0.100000e+01 0.000000 0.000000 0.292394e+09 8.465968 19.493613 0.122447e+08 7.087949 16.320607 Optimization CONF13 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6003 2.9286 -4.5644 5.4563 -147.8222 -152.0834 -158.3931 8.6587 -13.7200 2.8837 4.9440 0.6828 -5.6268 8.6587 -13.7200 2.8837 53.5542 100.7326 -16.9814 9.3545 -66.3008 -73.4034 -17.1293 24.1300 -7.4381 0.1731 -7748.1896 -2640.7027 -1660.4684 82.4491 -35.1013 80.6055 -2.7019 -97.3431 16.3603 -1853.0948 -1508.6077 -747.8456 37.9178 -51.7683 14.7827 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1666.2333594 3.923E-9 4.182E-6 0.3024342 0.3271533 -1665.9062061 -1665.9052619 -1665.9886998 4.1152146,0.7293548,-4.8445694,4.6927592,10.965656,-1.7283313 C01 [X(C14H15N5O6S1)] -0.2756878 -0.8554351 -1.9494603 2.765134 0.2624054 -0.0087551 0.2583984 1.7854427 -0.0084243 -0.0640406 0.0353638 2.3088257 -0.786715 0.0312143 0.116931 0.1051678 -0.6412189 -0.355386 0.1006 -0.2323964 -1.0269006 -0.7193634 0.0440093 -0.0812224 -0.048588 -0.9566771 0.3176413 -0.0593181 0.1025668 -0.7659046 -0.6217625 -0.0956821 -0.0583693 -0.0504584 -1.6890966 -0.2741156 -0.0760782 -0.2703048 -0.3035826 -1.2668843 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Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H15N5O6S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2446999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6187,.4649,1.6567;-2.1346,1.4468,2.5924;-1.4873,-.9396,2.0309;-2.1429,-2.694,-1.1686;-.3795,-1.3786,-.6939;-.5206,2.9883,.3528;3.2342,-2.1147,.7784;-.0458,.9022,1.2022;1.5401,2.1152,-.0301;3.61,1.521,-.8301;2.3486,-.0276,.4504;4.4646,-.6586,-.4164;-2.5999,.5853,.1407;-2.5684,-.4069,-.8517;-3.4671,1.6684,.0478;-3.4563,-.3002,-1.9247;-4.3222,1.7739,-1.047;-4.3218,.7864,-2.027;-1.568,-1.5215,-.8677;.2433,2.0612,.5105;2.5312,1.1615,-.1323;4.5516,.5691,-.9335;3.339,-.9001,.2619;-1.2531,-3.8287,-1.2413;5.8011,.9275,-1.6788;2.033,-2.4416,1.5138;-3.4646,2.4136,.8313;.6029,.1166,1.0702;-3.4538,-1.0718,-2.684;-4.9905,2.6231,-1.1236;-4.9944,.8577,-2.8737;1.7344,2.9832,-.512;6.3822,.0346,-1.9027;6.4061,1.5995,-1.0618;5.5528,1.4649,-2.5957;-.7891,-3.9996,-.269;-.4778,-3.6572,-1.9894;-1.8822,-4.6709,-1.519;1.1543,-2.3417,.8767;2.1727,-3.4745,1.8244;1.931,-1.7967,2.3882; 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 CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 696 A 670 A 670 1070 696 99 99 2688.6334844402 41 41 41 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 -0.0492293791 0.000000 1.451149 0.000000 1.459399 2.535626 0.000000 4.270346 5.593936 3.707344 0.000000 3.234090 4.675777 2.973897 2.250568 0.000000 3.045271 3.161792 4.379348 6.102012 4.492743 0.000000 5.565681 6.693192 5.024168 5.747998 3.970960 6.349774 0.000000 1.694709 2.567567 2.481318 4.790717 2.984676 2.301862 4.476554 0.000000 3.943017 4.563726 4.769166 6.163526 4.041323 2.270491 4.627744 2.346288 0.000000 5.885535 6.687246 6.342105 7.139758 4.933805 4.540251 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6701,-.632,1.5623;2.2235,-1.7274,2.3366;1.494,.6936,2.1469;2.0728,2.9375,-.7468;.357,1.5062,-.4781;.6494,-2.962,-.1118;-3.271,1.8861,1.0909;.11,-1.0476,1.0469;-1.4414,-2.1109,-.3558;-3.5344,-1.4716,-1.0546;-2.3182,-.0952,.4472;-4.4588,.589,-.312;2.6462,-.486,.0453;2.5761,.6446,-.7836;3.5485,-1.5122,-.2125;3.4611,.7333,-1.8606;4.4006,-1.4202,-1.3109;4.3618,-.2951,-2.1283;1.539,1.7141,-.6285;-.1441,-2.0963,.1862;-2.4643,-1.1867,-.3106;-4.5077,-.5475,-1.0109;-3.3382,.7619,.3948;1.1454,4.0393,-.6447;-5.7487,-.8298,-1.8017;-2.0773,2.1371,1.8672;3.5753,-2.3681,.4478;-.5652,-.2734,1.0368;3.4287,1.6113,-2.493;5.0963,-2.2247,-1.5168;5.0317,-.2134,-2.9763;-1.6093,-2.901,-.9647;-6.3605,.0667,-1.8862;-6.3276,-1.6082,-1.2945;-5.4877,-1.212,-2.7901;.6813,4.0438,.3425;.3721,3.9581,-1.4099;1.7444,4.9348,-.7905;-1.1993,2.1655,1.2219;-2.2496,3.1051,2.3321;-1.9489,1.3699,2.6326; 0.3006925 0.1378853 0.1211704 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= 670 RedAO= T EigKep= 1.33D-06 NBF= 670 NBsUse= 668 1.00D-06 EigRej= 9.20D-07 NBFU= 668 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= 688 688 688 688 688 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1666.23335936230 -1666.23335936 1 1.660933507334e+03 -9.287383901528e+03 3.271632779771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414595751 LenY= 1414110639 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. 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2.33754 2.37404 2.38442 2.39445 2.40225 2.42440 2.42660 2.42827 2.45233 2.45642 2.47082 2.49029 2.50851 2.51132 2.51806 2.53117 2.53500 2.54042 2.54499 2.54988 2.56463 2.56806 2.57497 2.57936 2.59979 2.60186 2.61913 2.63872 2.65353 2.66620 2.67350 2.68208 2.70844 2.70977 2.71777 2.73033 2.74131 2.74861 2.75077 2.76133 2.76532 2.76765 2.78882 2.80445 2.80695 2.81061 2.81427 2.82024 2.82342 2.82909 2.83263 2.84504 2.85513 2.86459 2.86876 2.87559 2.88515 2.89009 2.89701 2.91281 2.91931 2.92310 2.92661 2.93908 2.94956 2.95367 2.96728 2.97182 3.00702 3.01469 3.02605 3.03082 3.03973 3.04729 3.07490 3.08985 3.09509 3.11733 3.13160 3.14723 3.16825 3.20534 3.21026 3.21672 3.22484 3.23146 3.24859 3.30296 3.32415 3.33407 3.36150 3.36626 3.38177 3.40445 3.42336 3.46355 3.51016 3.52025 3.53499 3.55244 3.56537 3.57361 3.60935 3.61678 3.63163 3.65880 3.68429 3.72301 3.73661 3.76084 3.77798 3.78224 3.81343 3.83184 3.84107 3.86805 3.89178 3.92190 3.93373 3.96602 3.97344 4.00386 4.01247 4.01773 4.04826 4.07012 4.07035 4.11137 4.13210 4.15636 4.29193 4.37043 4.40538 4.46129 4.52013 4.68242 4.75797 4.81956 4.94170 4.98444 5.00971 5.02188 5.06837 5.09889 5.10320 5.11100 5.14763 5.15822 5.18450 5.22744 5.25971 5.29046 5.32267 5.34590 5.35764 5.39611 5.61453 5.80445 5.83795 5.91413 8.21994 17.39053 17.44356 17.61131 23.56198 23.79573 23.84537 23.84797 23.86298 23.88090 23.89932 23.92403 23.93100 23.94024 23.96850 24.04085 24.06240 24.15991 35.51876 35.57551 35.63257 35.70259 35.71070 49.88228 49.89827 49.93949 49.95255 50.00625 50.03252 189.33583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.383234 -0.036837 -0.201665 -0.021434 -0.180418 -0.230718 -0.112791 -0.418020 -0.450223 -0.056592 -0.278342 -0.141694 0.070614 0.613597 -0.001166 -0.144518 -0.397352 -0.321812 -0.674930 0.225813 0.091351 -0.008765 0.129487 -0.163739 -0.409205 -0.188529 0.187063 0.438944 0.146016 0.143279 0.140499 0.354636 0.168721 0.168030 0.161217 0.168812 0.172300 0.163091 0.184319 0.162927 0.164800 -0.00000 0.6003 2.9286 -4.5644 5.4563 -147.8222 -152.0834 -158.3931 8.6587 -13.7200 2.8837 4.9440 0.6828 -5.6268 8.6587 -13.7200 2.8837 53.5542 100.7326 -16.9814 9.3545 -66.3008 -73.4034 -17.1293 24.1300 -7.4381 0.1731 -7748.1895 -2640.7027 -1660.4684 82.4491 -35.1013 80.6055 -2.7019 -97.3431 16.3603 -1853.0948 -1508.6077 -747.8456 37.9178 -51.7683 14.7827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1666.2333594 RMSD=4.776e-09 Dipole=-0.275688,-0.855435,-1.9494605 Quadrupole=4.1152175,0.7293538,-4.8445713,4.6927577,10.9656566,-1.7283311 PG=C01 [X(C14H15N5O6S1)] 0 -1.6187502765 0.4648720468 1.656740065 0 -2.1345703827 1.4468183964 2.5924454284 0 -1.4873172123 -0.9396207661 2.0308681789 0 -2.1428509205 -2.6939850549 -1.1686446904 0 -0.3795183418 -1.3785773086 -0.6938633778 0 -0.5205814861 2.9882624848 0.3528213849 0 3.2342154775 -2.1146773675 0.7784152016 0 -0.0457960842 0.9021865796 1.2021950568 0 1.5400869767 2.1152473121 -0.0300897162 0 3.6100131994 1.5209957538 -0.8300558219 0 2.3485856845 -0.0276201658 0.4504408911 0 4.4645571377 -0.6586265696 -0.4163611929 0 -2.5998909601 0.5853219581 0.1406728258 0 -2.568386896 -0.4069465236 -0.8516882622 0 -3.4671420397 1.668361798 0.0477776871 0 -3.4563196122 -0.3002271659 -1.9246742378 0 -4.3222204071 1.7738946102 -1.0469646715 0 -4.3218378091 0.7864455564 -2.0269710883 0 -1.5679510463 -1.5215448139 -0.8676559639 0 0.2432575434 2.0611817776 0.5105444681 0 2.5312320361 1.1614841253 -0.1323411948 0 4.5515826177 0.5690924752 -0.9335347119 0 3.3390365483 -0.9001313004 0.2619459629 0 -1.2531118885 -3.8287341863 -1.2412664547 0 5.8010889291 0.9275240212 -1.6787527222 0 2.0330113642 -2.4416074276 1.5138139217 0 -3.4646469951 2.4136108221 0.8313226282 0 0.6028551598 0.1166328187 1.0701620338 0 -3.4538307221 -1.0718296508 -2.68401559 0 -4.9904608571 2.6231203139 -1.1235977068 0 -4.9944237946 0.8576974857 -2.8737064273 0 1.7343898754 2.9831711483 -0.5120194629 0 6.3822183288 0.0346467643 -1.9027134945 0 6.4061344903 1.5995235533 -1.0618423506 0 5.5527538764 1.4648984939 -2.5956958088 0 -0.7891072456 -3.9995942324 -0.2689560344 0 -0.4778186016 -3.6572096343 -1.9893552694 0 -1.8821553508 -4.6708980665 -1.5189600579 0 1.1543003675 -2.3416812839 0.876729714 0 2.1726604609 -3.4744913173 1.8244193736 0 1.9309516596 -1.7966543867 2.3882301274 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H15N5O6S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2446999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6187,.4649,1.6567;-2.1346,1.4468,2.5924;-1.4873,-.9396,2.0309;-2.1429,-2.694,-1.1686;-.3795,-1.3786,-.6939;-.5206,2.9883,.3528;3.2342,-2.1147,.7784;-.0458,.9022,1.2022;1.5401,2.1152,-.0301;3.61,1.521,-.8301;2.3486,-.0276,.4504;4.4646,-.6586,-.4164;-2.5999,.5853,.1407;-2.5684,-.4069,-.8517;-3.4671,1.6684,.0478;-3.4563,-.3002,-1.9247;-4.3222,1.7739,-1.047;-4.3218,.7864,-2.027;-1.568,-1.5215,-.8677;.2433,2.0612,.5105;2.5312,1.1615,-.1323;4.5516,.5691,-.9335;3.339,-.9001,.2619;-1.2531,-3.8287,-1.2413;5.8011,.9275,-1.6788;2.033,-2.4416,1.5138;-3.4646,2.4136,.8313;.6029,.1166,1.0702;-3.4538,-1.0718,-2.684;-4.9905,2.6231,-1.1236;-4.9944,.8577,-2.8737;1.7344,2.9832,-.512;6.3822,.0346,-1.9027;6.4061,1.5995,-1.0618;5.5528,1.4649,-2.5957;-.7891,-3.9996,-.269;-.4778,-3.6572,-1.9894;-1.8822,-4.6709,-1.519;1.1543,-2.3417,.8767;2.1727,-3.4745,1.8244;1.931,-1.7967,2.3882; 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 CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 696 A 670 A 670 1070 696 99 99 2688.6334844402 41 41 41 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 -0.0492293791 0.000000 1.451149 0.000000 1.459399 2.535626 0.000000 4.270346 5.593936 3.707344 0.000000 3.234090 4.675777 2.973897 2.250568 0.000000 3.045271 3.161792 4.379348 6.102012 4.492743 0.000000 5.565681 6.693192 5.024168 5.747998 3.970960 6.349774 0.000000 1.694709 2.567567 2.481318 4.790717 2.984676 2.301862 4.476554 0.000000 3.943017 4.563726 4.769166 6.163526 4.041323 2.270491 4.627744 2.346288 0.000000 5.885535 6.687246 6.342105 7.139758 4.933805 4.540251 3.993310 4.228228 2.297319 0.000000 4.175819 5.182745 4.247781 5.468450 3.252241 4.163796 2.290789 2.676329 2.340184 2.372569 0.000000 6.524310 7.552106 6.441483 6.954600 4.905141 6.224391 2.249737 5.039757 4.049211 2.377423 2.372098 0.000000 1.809863 2.640055 2.671350 3.560485 3.079514 3.184754 6.460148 2.783996 4.416928 6.354582 4.995906 7.194729 0.000000 2.820300 3.935314 3.124354 2.347784 2.400025 4.143886 6.264485 3.506527 4.890403 6.472253 5.100593 7.050897 1.403699 0.000000 2.730146 2.881000 3.828045 4.718421 4.400828 3.243055 7.730033 3.691248 5.027734 7.132912 6.071341 8.279019 1.390586 2.433866 0.000000 4.097385 5.020315 4.464539 2.833171 3.484887 4.961825 7.440577 4.780667 5.864132 7.378896 6.277931 8.071168 2.404855 1.396822 2.786759 0.000000 4.041325 4.258885 4.987273 4.972565 5.060401 4.229249 8.692107 4.909827 5.959631 7.939228 7.070172 9.139052 2.406160 2.805376 1.393111 2.412911 0.000000 4.580373 5.153566 5.242125 4.195010 4.691096 4.996094 8.566251 5.359612 6.333673 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6701,-.632,1.5623;2.2235,-1.7274,2.3366;1.494,.6936,2.1469;2.0728,2.9375,-.7468;.357,1.5062,-.4781;.6494,-2.962,-.1118;-3.271,1.8861,1.0909;.11,-1.0476,1.0469;-1.4414,-2.1109,-.3558;-3.5344,-1.4716,-1.0546;-2.3182,-.0952,.4472;-4.4588,.589,-.312;2.6462,-.486,.0453;2.5761,.6446,-.7836;3.5485,-1.5122,-.2125;3.4611,.7333,-1.8606;4.4006,-1.4202,-1.3109;4.3618,-.2951,-2.1283;1.539,1.7141,-.6285;-.1441,-2.0963,.1862;-2.4643,-1.1867,-.3106;-4.5077,-.5475,-1.0109;-3.3382,.7619,.3948;1.1454,4.0393,-.6447;-5.7487,-.8298,-1.8017;-2.0773,2.1371,1.8672;3.5753,-2.3681,.4478;-.5652,-.2734,1.0368;3.4287,1.6113,-2.493;5.0963,-2.2247,-1.5168;5.0317,-.2134,-2.9763;-1.6093,-2.901,-.9647;-6.3605,.0667,-1.8862;-6.3276,-1.6082,-1.2945;-5.4877,-1.212,-2.7901;.6813,4.0438,.3425;.3721,3.9581,-1.4099;1.7444,4.9348,-.7905;-1.1993,2.1655,1.2219;-2.2496,3.1051,2.3321;-1.9489,1.3699,2.6326; 0.3006925 0.1378853 0.1211704 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= 670 RedAO= T EigKep= 1.33D-06 NBF= 670 NBsUse= 668 1.00D-06 EigRej= 9.20D-07 NBFU= 668 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= 688 688 688 688 688 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1666.23335936231 -1666.23335936 1 1.660933507334e+03 -9.287383901528e+03 3.271632779771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414595751 LenY= 1414110639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8685 254.67 0.0759 0.000 92 100 -0.12103 94 100 0.14739 96 100 -0.21876 96 102 -0.14727 97 100 0.21803 97 102 -0.12641 98 100 0.32062 99 100 0.43441 -1666.05444701 2 Singlet-A 4.9632 249.81 0.0017 0.000 97 100 -0.14024 97 101 -0.41448 97 102 -0.10255 97 103 0.11232 98 100 0.19665 98 101 0.43060 3 Singlet-A 5.0037 247.79 0.0143 0.000 91 100 -0.12115 92 100 0.22723 94 100 -0.35584 97 100 -0.20012 98 100 -0.19309 99 100 0.39970 4 Singlet-A 5.0406 245.97 0.0038 0.000 92 100 -0.16700 94 100 0.28930 96 100 0.30501 96 102 0.14662 97 101 -0.11796 97 102 0.12985 98 100 -0.27435 98 102 0.12970 99 100 0.33959 5 Singlet-A 5.1846 239.14 0.0186 0.000 93 100 0.14304 94 100 -0.24518 96 100 0.44300 97 100 -0.13301 97 103 -0.11263 98 100 0.34930 98 103 0.12247 99 100 0.11278 99 101 -0.10667 6 Singlet-A 5.2316 236.99 0.0009 0.000 95 100 0.33750 95 101 0.55271 95 102 0.11261 97 100 -0.14574 7 Singlet-A 5.2462 236.33 0.0289 0.000 92 100 0.11182 93 100 -0.11778 94 100 -0.19232 95 100 0.10137 96 100 0.20635 97 100 0.44378 97 103 0.17498 98 100 -0.13765 98 103 -0.18331 99 101 -0.24376 8 Singlet-A 5.3163 233.22 0.0878 0.000 93 100 0.11935 96 100 0.10889 97 100 0.15155 97 103 0.15834 98 103 -0.12351 99 101 0.52528 99 102 0.11571 99 103 -0.17865 9 Singlet-A 5.3819 230.37 0.0190 0.000 92 100 0.13455 93 100 -0.19975 95 100 0.13452 97 100 0.19077 97 101 -0.13296 97 103 -0.36340 98 101 0.13393 98 103 0.37206 99 101 0.14187 10 Singlet-A 5.4133 229.03 0.0034 0.000 93 100 -0.23975 93 101 -0.12476 95 100 0.44400 95 101 -0.26675 97 100 -0.18951 97 103 0.11412 98 100 0.10613 98 101 -0.11394 98 103 -0.14458 PT45720.100S Sat Sep 7 08:51:17 2024 -89.08620 -19.19625 -19.18676 -19.13859 -19.13240 -19.13170 -19.11778 -14.38156 -14.36555 -14.34135 -14.33051 -14.32664 -10.33783 -10.33358 -10.32717 -10.31904 -10.27863 -10.24586 -10.23928 -10.23363 -10.23281 -10.21365 -10.21140 -10.21123 -10.20884 -10.18110 -8.14701 -6.11028 -6.10912 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0.13033 0.13600 0.13906 0.14362 0.14522 0.14562 0.14756 0.15643 0.15929 0.16043 0.16312 0.16560 0.17020 0.17206 0.17598 0.17921 0.18092 0.18503 0.18713 0.18956 0.19110 0.19629 0.19987 0.20211 0.20366 0.20737 0.20885 0.21078 0.21355 0.21410 0.21874 0.22386 0.22567 0.23020 0.23237 0.23560 0.23944 0.24060 0.24343 0.24786 0.24940 0.24977 0.25158 0.25496 0.25929 0.26144 0.26228 0.26594 0.27111 0.27164 0.27423 0.27802 0.28065 0.28527 0.29156 0.29623 0.29802 0.29982 0.30217 0.30239 0.30525 0.31126 0.31370 0.31670 0.31866 0.32166 0.32603 0.33202 0.33238 0.33416 0.34156 0.34501 0.34560 0.35146 0.35539 0.35838 0.35957 0.36275 0.36823 0.37756 0.38017 0.38019 0.38666 0.38712 0.39418 0.39847 0.40158 0.40751 0.41189 0.41519 0.42123 0.42505 0.42943 0.43290 0.43763 0.44312 0.44769 0.45287 0.45518 0.46180 0.46365 0.47492 0.47727 0.47854 0.48867 0.49074 0.49875 0.50362 0.51141 0.52053 0.52507 0.52897 0.53732 0.54390 0.54582 0.54983 0.55297 0.55840 0.55958 0.56639 0.57846 0.58418 0.59387 0.59569 0.60845 0.61224 0.61747 0.62119 0.62874 0.63340 0.63928 0.64165 0.65267 0.65797 0.66081 0.67574 0.68208 0.68406 0.68730 0.68921 0.70132 0.70270 0.70916 0.71531 0.72437 0.72741 0.73078 0.73347 0.74536 0.74719 0.74912 0.75590 0.76636 0.77632 0.77934 0.78824 0.79432 0.80433 0.80838 0.81244 0.82332 0.82904 0.83467 0.83765 0.84359 0.84983 0.86180 0.86612 0.87197 0.88218 0.89528 0.89905 0.90305 0.91039 0.92097 0.93617 0.94033 0.94270 0.94579 0.95195 0.95770 0.96167 0.96713 0.97095 0.98949 0.99262 1.00082 1.00662 1.01134 1.01416 1.02684 1.03456 1.03978 1.04237 1.04393 1.04980 1.05763 1.06636 1.07331 1.07808 1.08449 1.09388 1.10176 1.10691 1.11237 1.13319 1.13681 1.14699 1.16389 1.17910 1.17988 1.18163 1.19091 1.20368 1.21057 1.21512 1.23497 1.23743 1.24699 1.25021 1.25683 1.26356 1.26528 1.27457 1.28053 1.29046 1.29589 1.31091 1.31266 1.31633 1.32706 1.33817 1.34464 1.35516 1.36318 1.36774 1.38162 1.38446 1.39623 1.40334 1.42358 1.42886 1.43839 1.44627 1.45171 1.45514 1.47232 1.47995 1.49491 1.49901 1.50776 1.52540 1.53113 1.53645 1.54348 1.55094 1.55371 1.56070 1.56959 1.57548 1.58267 1.59854 1.60169 1.61863 1.62821 1.63291 1.64457 1.65739 1.66095 1.66669 1.67560 1.68258 1.68526 1.68736 1.69785 1.70146 1.71308 1.71962 1.72313 1.72665 1.74580 1.74841 1.76243 1.77524 1.77760 1.78485 1.78683 1.79963 1.81330 1.81973 1.82646 1.83542 1.84120 1.85023 1.87404 1.88497 1.88935 1.90113 1.91085 1.91379 1.92559 1.93943 1.94666 1.95071 1.95532 1.96791 1.97658 1.99085 2.01299 2.01796 2.03340 2.05227 2.05704 2.06328 2.06686 2.07787 2.09639 2.09759 2.10725 2.11964 2.12179 2.14214 2.14265 2.17346 2.18131 2.19580 2.22285 2.24597 2.25013 2.25575 2.27278 2.30524 2.31810 2.33127 2.33754 2.37404 2.38442 2.39445 2.40225 2.42440 2.42660 2.42827 2.45233 2.45642 2.47082 2.49029 2.50851 2.51132 2.51806 2.53117 2.53500 2.54042 2.54499 2.54988 2.56463 2.56806 2.57497 2.57936 2.59979 2.60186 2.61913 2.63872 2.65353 2.66620 2.67350 2.68208 2.70844 2.70977 2.71777 2.73033 2.74131 2.74861 2.75077 2.76133 2.76532 2.76765 2.78882 2.80445 2.80695 2.81061 2.81427 2.82024 2.82342 2.82909 2.83263 2.84504 2.85513 2.86459 2.86876 2.87559 2.88515 2.89009 2.89701 2.91281 2.91931 2.92310 2.92661 2.93908 2.94956 2.95367 2.96728 2.97182 3.00702 3.01469 3.02605 3.03082 3.03973 3.04729 3.07490 3.08985 3.09509 3.11733 3.13160 3.14723 3.16825 3.20534 3.21026 3.21672 3.22484 3.23146 3.24859 3.30296 3.32415 3.33407 3.36150 3.36626 3.38177 3.40445 3.42336 3.46355 3.51016 3.52025 3.53499 3.55244 3.56537 3.57361 3.60935 3.61678 3.63163 3.65880 3.68429 3.72301 3.73661 3.76084 3.77798 3.78224 3.81343 3.83184 3.84107 3.86805 3.89178 3.92190 3.93373 3.96602 3.97344 4.00386 4.01247 4.01773 4.04826 4.07012 4.07035 4.11137 4.13210 4.15636 4.29193 4.37043 4.40538 4.46129 4.52013 4.68242 4.75797 4.81956 4.94170 4.98444 5.00971 5.02188 5.06837 5.09889 5.10320 5.11100 5.14763 5.15822 5.18450 5.22744 5.25971 5.29046 5.32267 5.34590 5.35764 5.39611 5.61453 5.80445 5.83795 5.91413 8.21994 17.39053 17.44356 17.61131 23.56198 23.79573 23.84537 23.84797 23.86298 23.88090 23.89932 23.92403 23.93100 23.94024 23.96850 24.04085 24.06240 24.15991 35.51876 35.57551 35.63257 35.70259 35.71070 49.88228 49.89827 49.93949 49.95255 50.00625 50.03252 189.33583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.383234 -0.036837 -0.201665 -0.021434 -0.180418 -0.230718 -0.112791 -0.418020 -0.450223 -0.056592 -0.278342 -0.141694 0.070614 0.613597 -0.001166 -0.144518 -0.397352 -0.321812 -0.674930 0.225813 0.091351 -0.008765 0.129487 -0.163739 -0.409205 -0.188529 0.187063 0.438944 0.146016 0.143279 0.140499 0.354636 0.168721 0.168030 0.161217 0.168812 0.172300 0.163091 0.184319 0.162927 0.164800 -0.00000 0.6003 2.9286 -4.5644 5.4563 -147.8222 -152.0834 -158.3931 8.6587 -13.7200 2.8837 4.9440 0.6828 -5.6268 8.6587 -13.7200 2.8837 53.5542 100.7326 -16.9814 9.3545 -66.3008 -73.4034 -17.1293 24.1300 -7.4381 0.1731 -7748.1895 -2640.7027 -1660.4684 82.4491 -35.1013 80.6055 -2.7019 -97.3431 16.3603 -1853.0948 -1508.6077 -747.8456 37.9178 -51.7683 14.7827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1666.2333594 RMSD=5.968e-09 PG=C01 [X(C14H15N5O6S1)] 0 -1.6187502765 0.4648720468 1.656740065 0 -2.1345703827 1.4468183964 2.5924454284 0 -1.4873172123 -0.9396207661 2.0308681789 0 -2.1428509205 -2.6939850549 -1.1686446904 0 -0.3795183418 -1.3785773086 -0.6938633778 0 -0.5205814861 2.9882624848 0.3528213849 0 3.2342154775 -2.1146773675 0.7784152016 0 -0.0457960842 0.9021865796 1.2021950568 0 1.5400869767 2.1152473121 -0.0300897162 0 3.6100131994 1.5209957538 -0.8300558219 0 2.3485856845 -0.0276201658 0.4504408911 0 4.4645571377 -0.6586265696 -0.4163611929 0 -2.5998909601 0.5853219581 0.1406728258 0 -2.568386896 -0.4069465236 -0.8516882622 0 -3.4671420397 1.668361798 0.0477776871 0 -3.4563196122 -0.3002271659 -1.9246742378 0 -4.3222204071 1.7738946102 -1.0469646715 0 -4.3218378091 0.7864455564 -2.0269710883 0 -1.5679510463 -1.5215448139 -0.8676559639 0 0.2432575434 2.0611817776 0.5105444681 0 2.5312320361 1.1614841253 -0.1323411948 0 4.5515826177 0.5690924752 -0.9335347119 0 3.3390365483 -0.9001313004 0.2619459629 0 -1.2531118885 -3.8287341863 -1.2412664547 0 5.8010889291 0.9275240212 -1.6787527222 0 2.0330113642 -2.4416074276 1.5138139217 0 -3.4646469951 2.4136108221 0.8313226282 0 0.6028551598 0.1166328187 1.0701620338 0 -3.4538307221 -1.0718296508 -2.68401559 0 -4.9904608571 2.6231203139 -1.1235977068 0 -4.9944237946 0.8576974857 -2.8737064273 0 1.7343898754 2.9831711483 -0.5120194629 0 6.3822183288 0.0346467643 -1.9027134945 0 6.4061344903 1.5995235533 -1.0618423506 0 5.5527538764 1.4648984939 -2.5956958088 0 -0.7891072456 -3.9995942324 -0.2689560344 0 -0.4778186016 -3.6572096343 -1.9893552694 0 -1.8821553508 -4.6708980665 -1.5189600579 0 1.1543003675 -2.3416812839 0.876729714 0 2.1726604609 -3.4744913173 1.8244193736 0 1.9309516596 -1.7966543867 2.3882301274 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H15N5O6S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2446999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6187,.4649,1.6567;-2.1346,1.4468,2.5924;-1.4873,-.9396,2.0309;-2.1429,-2.694,-1.1686;-.3795,-1.3786,-.6939;-.5206,2.9883,.3528;3.2342,-2.1147,.7784;-.0458,.9022,1.2022;1.5401,2.1152,-.0301;3.61,1.521,-.8301;2.3486,-.0276,.4504;4.4646,-.6586,-.4164;-2.5999,.5853,.1407;-2.5684,-.4069,-.8517;-3.4671,1.6684,.0478;-3.4563,-.3002,-1.9247;-4.3222,1.7739,-1.047;-4.3218,.7864,-2.027;-1.568,-1.5215,-.8677;.2433,2.0612,.5105;2.5312,1.1615,-.1323;4.5516,.5691,-.9335;3.339,-.9001,.2619;-1.2531,-3.8287,-1.2413;5.8011,.9275,-1.6788;2.033,-2.4416,1.5138;-3.4646,2.4136,.8313;.6029,.1166,1.0702;-3.4538,-1.0718,-2.684;-4.9905,2.6231,-1.1236;-4.9944,.8577,-2.8737;1.7344,2.9832,-.512;6.3822,.0346,-1.9027;6.4061,1.5995,-1.0618;5.5528,1.4649,-2.5957;-.7891,-3.9996,-.269;-.4778,-3.6572,-1.9894;-1.8822,-4.6709,-1.519;1.1543,-2.3417,.8767;2.1727,-3.4745,1.8244;1.931,-1.7967,2.3882; 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 CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1313 A 1157 A 1157 1687 1313 99 99 2688.6334844402 41 41 41 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 -0.0492293791 0.000000 1.451149 0.000000 1.459399 2.535626 0.000000 4.270346 5.593936 3.707344 0.000000 3.234090 4.675777 2.973897 2.250568 0.000000 3.045271 3.161792 4.379348 6.102012 4.492743 0.000000 5.565681 6.693192 5.024168 5.747998 3.970960 6.349774 0.000000 1.694709 2.567567 2.481318 4.790717 2.984676 2.301862 4.476554 0.000000 3.943017 4.563726 4.769166 6.163526 4.041323 2.270491 4.627744 2.346288 0.000000 5.885535 6.687246 6.342105 7.139758 4.933805 4.540251 3.993310 4.228228 2.297319 0.000000 4.175819 5.182745 4.247781 5.468450 3.252241 4.163796 2.290789 2.676329 2.340184 2.372569 0.000000 6.524310 7.552106 6.441483 6.954600 4.905141 6.224391 2.249737 5.039757 4.049211 2.377423 2.372098 0.000000 1.809863 2.640055 2.671350 3.560485 3.079514 3.184754 6.460148 2.783996 4.416928 6.354582 4.995906 7.194729 0.000000 2.820300 3.935314 3.124354 2.347784 2.400025 4.143886 6.264485 3.506527 4.890403 6.472253 5.100593 7.050897 1.403699 0.000000 2.730146 2.881000 3.828045 4.718421 4.400828 3.243055 7.730033 3.691248 5.027734 7.132912 6.071341 8.279019 1.390586 2.433866 0.000000 4.097385 5.020315 4.464539 2.833171 3.484887 4.961825 7.440577 4.780667 5.864132 7.378896 6.277931 8.071168 2.404855 1.396822 2.786759 0.000000 4.041325 4.258885 4.987273 4.972565 5.060401 4.229249 8.692107 4.909827 5.959631 7.939228 7.070172 9.139052 2.406160 2.805376 1.393111 2.412911 0.000000 4.580373 5.153566 5.242125 4.195010 4.691096 4.996094 8.566251 5.359612 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6701,-.632,1.5623;2.2235,-1.7274,2.3366;1.494,.6936,2.1469;2.0728,2.9375,-.7468;.357,1.5062,-.4781;.6494,-2.962,-.1118;-3.271,1.8861,1.0909;.11,-1.0476,1.0469;-1.4414,-2.1109,-.3558;-3.5344,-1.4716,-1.0546;-2.3182,-.0952,.4472;-4.4588,.589,-.312;2.6462,-.486,.0453;2.5761,.6446,-.7836;3.5485,-1.5122,-.2125;3.4611,.7333,-1.8606;4.4006,-1.4202,-1.3109;4.3618,-.2951,-2.1283;1.539,1.7141,-.6285;-.1441,-2.0963,.1862;-2.4643,-1.1867,-.3106;-4.5077,-.5475,-1.0109;-3.3382,.7619,.3948;1.1454,4.0393,-.6447;-5.7487,-.8298,-1.8017;-2.0773,2.1371,1.8672;3.5753,-2.3681,.4478;-.5652,-.2734,1.0368;3.4287,1.6113,-2.493;5.0963,-2.2247,-1.5168;5.0317,-.2134,-2.9763;-1.6093,-2.901,-.9647;-6.3605,.0667,-1.8862;-6.3276,-1.6082,-1.2945;-5.4877,-1.212,-2.7901;.6813,4.0438,.3425;.3721,3.9581,-1.4099;1.7444,4.9348,-.7905;-1.1993,2.1655,1.2219;-2.2496,3.1051,2.3321;-1.9489,1.3699,2.6326; 0.3006925 0.1378853 0.1211704 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= 1157 RedAO= T EigKep= 1.10D-06 NBF= 1157 NBsUse= 1154 1.00D-06 EigRej= 8.73D-07 NBFU= 1154 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= 1283 1283 1283 1283 1283 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1666.23785089176 -1666.37457674633 -0.136725854571 -1666.36965657268 0.004920173653 -1666.37751689927 -0.007860326590 -1666.37771967028 -0.000202771007 -1666.37774516243 -0.000025492152 -1666.37775014974 -0.000004987309 -1666.37775063671 -0.000000486968 -1666.37775069537 -0.000000058662 -1666.37775070231 -0.000000006947 -1666.37775070301 -0.000000000697 -1666.37775070258 0.000000000427 -1666.37775070298 -0.000000000393 -1666.37775070 13 1.660357852764e+03 -9.287917071686e+03 3.272597213158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412107427 LenY= 1410382145 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. 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0.84061 0.84855 0.85147 0.85483 0.86089 0.86140 0.86502 0.87044 0.87369 0.87808 0.88633 0.89106 0.89947 0.90083 0.90615 0.90799 0.91349 0.92377 0.92946 0.93215 0.93829 0.94339 0.95139 0.95327 0.96453 0.96538 0.97583 0.97657 0.98044 0.98862 0.99048 0.99467 0.99796 1.00383 1.00857 1.01341 1.01844 1.01881 1.02314 1.02779 1.03353 1.03624 1.04113 1.04588 1.04983 1.05409 1.05943 1.06075 1.06778 1.06935 1.07561 1.08320 1.08524 1.09220 1.09462 1.09778 1.10375 1.10741 1.11462 1.11664 1.12124 1.12596 1.12777 1.12949 1.13416 1.13687 1.14038 1.14266 1.15187 1.15374 1.15777 1.16098 1.16501 1.17085 1.17614 1.18367 1.18610 1.18866 1.18952 1.19864 1.20424 1.20584 1.20943 1.20989 1.22064 1.22273 1.22534 1.22946 1.23212 1.23733 1.24037 1.24559 1.24773 1.25253 1.25553 1.25779 1.26529 1.27045 1.27651 1.27717 1.28180 1.28809 1.29023 1.29381 1.29783 1.30721 1.30964 1.31456 1.31697 1.32405 1.32636 1.33338 1.33638 1.33995 1.34630 1.34764 1.35214 1.35533 1.35904 1.36854 1.37373 1.37624 1.38122 1.38463 1.38739 1.39418 1.39718 1.40370 1.40541 1.41285 1.41742 1.42194 1.42578 1.42920 1.44163 1.44846 1.44984 1.45986 1.46537 1.47212 1.47502 1.47961 1.48565 1.48585 1.50037 1.50136 1.51035 1.51529 1.52124 1.52736 1.53043 1.53561 1.54340 1.55585 1.55831 1.56459 1.56802 1.57559 1.59627 1.59980 1.60488 1.61333 1.61653 1.63165 1.63474 1.63794 1.64528 1.65105 1.66475 1.66697 1.67222 1.67843 1.68391 1.68840 1.69912 1.70592 1.70918 1.71553 1.72707 1.73100 1.73618 1.74472 1.75853 1.77701 1.78116 1.79162 1.80271 1.80528 1.81062 1.82005 1.82593 1.83225 1.84243 1.85652 1.85929 1.86592 1.88410 1.90393 1.90554 1.91160 1.92091 1.92153 1.92639 1.93321 1.94244 1.94468 1.94845 1.95529 1.95985 1.96652 1.97694 1.97938 1.98765 1.99247 1.99622 2.00748 2.01667 2.01976 2.02047 2.02840 2.03841 2.04187 2.04854 2.05766 2.06331 2.07370 2.08936 2.09445 2.09626 2.10035 2.10794 2.11558 2.12397 2.13225 2.13789 2.15199 2.15808 2.16882 2.17597 2.18163 2.19146 2.19632 2.21558 2.22328 2.23302 2.23775 2.26231 2.26264 2.26828 2.28420 2.28958 2.30726 2.31995 2.33259 2.34679 2.35607 2.35774 2.36858 2.37261 2.38309 2.38704 2.39998 2.41199 2.42010 2.42571 2.44028 2.45445 2.46491 2.46900 2.48443 2.49481 2.50413 2.50763 2.52355 2.53417 2.53636 2.55961 2.57151 2.58320 2.59957 2.60181 2.62525 2.64455 2.64969 2.65544 2.66813 2.67252 2.69638 2.71200 2.72742 2.74233 2.74267 2.75551 2.75962 2.77053 2.77572 2.77897 2.78638 2.79559 2.80264 2.81353 2.81486 2.82663 2.83049 2.83628 2.84530 2.85902 2.86117 2.87094 2.87787 2.88639 2.88892 2.89512 2.89708 2.90732 2.91905 2.92180 2.92513 2.93049 2.93551 2.94293 2.94640 2.95298 2.96142 2.96788 2.97154 2.97821 2.98080 2.98778 3.00160 3.01057 3.01418 3.02049 3.02430 3.02521 3.04368 3.05642 3.06666 3.07566 3.08361 3.09854 3.10144 3.10915 3.12106 3.12418 3.13955 3.15600 3.16962 3.17299 3.17776 3.19263 3.19999 3.21331 3.21993 3.22271 3.22971 3.23329 3.24395 3.25091 3.25548 3.26309 3.27470 3.27940 3.29106 3.29499 3.30044 3.30602 3.31711 3.32499 3.33863 3.34075 3.35263 3.35683 3.36118 3.36694 3.37176 3.38638 3.39525 3.40833 3.42327 3.43479 3.43894 3.44570 3.45000 3.45965 3.46826 3.46944 3.48521 3.49090 3.50153 3.50890 3.51734 3.52373 3.53603 3.53852 3.54611 3.55357 3.55712 3.56438 3.57289 3.57685 3.58450 3.58826 3.59067 3.59707 3.60814 3.61187 3.62221 3.62978 3.63809 3.64359 3.65411 3.65517 3.66239 3.66711 3.67626 3.68428 3.69153 3.69464 3.70135 3.70945 3.71575 3.72264 3.73023 3.73191 3.73736 3.74701 3.76045 3.77149 3.77598 3.78179 3.79308 3.80540 3.81424 3.82044 3.83184 3.83856 3.84947 3.85881 3.88054 3.90081 3.90172 3.90896 3.92178 3.93026 3.93593 3.94121 3.95438 3.96360 3.97645 3.98008 3.99076 3.99565 4.00404 4.02262 4.03269 4.05926 4.06685 4.08196 4.09872 4.12282 4.13368 4.14689 4.16533 4.16631 4.17169 4.18613 4.19245 4.19845 4.20701 4.21031 4.21407 4.21530 4.23046 4.23473 4.24034 4.24832 4.25114 4.26435 4.26711 4.28176 4.28619 4.29149 4.30472 4.30721 4.31840 4.32294 4.32882 4.33633 4.34677 4.35297 4.36118 4.36864 4.38216 4.38572 4.40402 4.41121 4.41628 4.41774 4.42187 4.42760 4.44555 4.45417 4.46259 4.46853 4.48668 4.48745 4.49461 4.50369 4.50582 4.51528 4.51850 4.53333 4.53780 4.55925 4.56469 4.57907 4.58062 4.59866 4.60451 4.61031 4.61749 4.63362 4.65122 4.65628 4.66987 4.67844 4.69109 4.71327 4.73230 4.74779 4.76271 4.77348 4.78390 4.78736 4.79519 4.81862 4.84946 4.89521 4.91838 4.92330 4.92457 4.93548 4.95936 4.96994 4.98857 4.99527 5.01232 5.03998 5.04846 5.05550 5.06493 5.07162 5.08122 5.10108 5.10793 5.10974 5.12269 5.13350 5.14736 5.15701 5.16252 5.18354 5.19662 5.20009 5.21026 5.22916 5.23502 5.24992 5.25616 5.26556 5.28280 5.29277 5.30823 5.32685 5.33774 5.34795 5.39829 5.40253 5.40902 5.43080 5.44422 5.44805 5.47548 5.48687 5.49580 5.50207 5.53117 5.55218 5.55689 5.57456 5.58677 5.63143 5.63696 5.65358 5.65807 5.68044 5.68609 5.68893 5.69735 5.72886 5.74114 5.75274 5.75937 5.76761 5.77456 5.77816 5.79829 5.82472 5.86244 5.86445 5.87701 5.88487 5.89655 5.92312 5.92864 5.94888 5.96536 5.99197 6.00824 6.03822 6.04943 6.07196 6.11857 6.12718 6.15879 6.18553 6.21899 6.25348 6.33165 6.33953 6.36144 6.38882 6.39442 6.46299 6.52838 6.57873 6.58818 6.63909 6.69897 6.83238 6.94929 6.97253 7.01854 7.03727 7.06882 7.10993 7.13206 7.13529 7.16007 7.17111 7.21977 7.24709 7.25436 7.26392 7.28199 7.28483 7.29513 7.29874 7.31858 7.33734 7.34670 7.35726 7.36257 7.36574 7.37174 7.38658 7.39635 7.40375 7.40948 7.42275 7.42994 7.45464 7.45795 7.48374 7.49260 7.55976 7.56852 7.57973 7.62105 7.62369 7.65233 7.66728 7.69815 7.81849 7.84431 7.85268 7.86864 7.89414 7.91696 7.92449 7.93113 7.94272 7.94714 7.95695 7.96054 7.99322 7.99801 8.03098 8.05415 8.10033 8.13026 8.16089 8.19746 8.20401 8.23984 8.27089 8.28310 8.30657 8.33994 8.42327 8.44255 8.47393 8.51720 8.66993 9.22775 9.36201 10.31045 10.33333 10.36642 10.40921 10.43639 10.48968 10.50390 10.54414 10.57514 10.64070 10.66943 10.68341 10.71128 10.72421 10.75303 10.90144 10.98198 11.05709 11.17342 11.21240 11.27853 11.31281 11.46207 11.52173 11.79028 14.36519 14.38319 14.39923 14.40684 14.41762 14.42342 14.43205 14.44597 14.45751 14.46428 14.46934 14.48087 14.48922 14.49578 14.51294 14.52512 14.53910 14.54419 14.67654 14.69937 14.71282 14.77632 14.82107 14.88775 14.95041 15.02745 15.08201 15.09896 15.10575 15.23248 17.87399 17.98928 18.32673 23.97011 24.28413 24.29824 24.40496 24.91618 24.94821 25.02240 25.12194 25.16253 25.18403 25.24498 25.34352 25.38031 25.76853 35.97780 36.13234 36.29339 36.30158 36.42963 50.09597 50.20679 50.22244 50.28238 50.49271 50.50276 190.24869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.912777 -0.507557 -0.521438 -0.556543 -0.622203 -0.738071 -0.632345 -0.618564 -0.998940 -0.961155 -0.949909 -1.020860 0.074493 0.603034 -0.119553 -0.460723 -0.129242 -0.321371 0.560805 1.372529 1.368059 0.627376 1.262651 -0.045123 -0.226981 -0.200530 0.170503 0.437889 0.145092 0.143312 0.141927 0.249135 0.155632 0.162221 0.155732 0.169930 0.169409 0.149462 0.266614 0.151203 0.181321 -0.00000 0.5117 2.9235 -4.3651 5.2786 -146.7898 -151.1852 -157.4582 8.4637 -13.2934 2.8071 5.0213 0.6258 -5.6471 8.4637 -13.2934 2.8071 50.2039 97.6591 -13.8398 9.3120 -62.4860 -70.2503 -16.7603 23.0217 -5.4114 -0.5223 -7725.6282 -2641.7345 -1650.7974 77.5838 -28.3608 77.9789 -5.4591 -89.4038 13.8269 -1840.6954 -1505.9477 -743.3244 37.0936 -48.9495 13.1192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 ALCAMI 2024-09-07T00:00:00.000 0 Single Point CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1666.3777507 RMSD=2.733e-09 Dipole=-0.2407686,-0.8666113,-1.8718671 Quadrupole=4.1624796,0.6768471,-4.8393267,4.5946602,10.6316667,-1.6664496 PG=C01 [X(C14H15N5O6S1)] 0 -1.6187502765 0.4648720468 1.656740065 0 -2.1345703827 1.4468183964 2.5924454284 0 -1.4873172123 -0.9396207661 2.0308681789 0 -2.1428509205 -2.6939850549 -1.1686446904 0 -0.3795183418 -1.3785773086 -0.6938633778 0 -0.5205814861 2.9882624848 0.3528213849 0 3.2342154775 -2.1146773675 0.7784152016 0 -0.0457960842 0.9021865796 1.2021950568 0 1.5400869767 2.1152473121 -0.0300897162 0 3.6100131994 1.5209957538 -0.8300558219 0 2.3485856845 -0.0276201658 0.4504408911 0 4.4645571377 -0.6586265696 -0.4163611929 0 -2.5998909601 0.5853219581 0.1406728258 0 -2.568386896 -0.4069465236 -0.8516882622 0 -3.4671420397 1.668361798 0.0477776871 0 -3.4563196122 -0.3002271659 -1.9246742378 0 -4.3222204071 1.7738946102 -1.0469646715 0 -4.3218378091 0.7864455564 -2.0269710883 0 -1.5679510463 -1.5215448139 -0.8676559639 0 0.2432575434 2.0611817776 0.5105444681 0 2.5312320361 1.1614841253 -0.1323411948 0 4.5515826177 0.5690924752 -0.9335347119 0 3.3390365483 -0.9001313004 0.2619459629 0 -1.2531118885 -3.8287341863 -1.2412664547 0 5.8010889291 0.9275240212 -1.6787527222 0 2.0330113642 -2.4416074276 1.5138139217 0 -3.4646469951 2.4136108221 0.8313226282 0 0.6028551598 0.1166328187 1.0701620338 0 -3.4538307221 -1.0718296508 -2.68401559 0 -4.9904608571 2.6231203139 -1.1235977068 0 -4.9944237946 0.8576974857 -2.8737064273 0 1.7343898754 2.9831711483 -0.5120194629 0 6.3822183288 0.0346467643 -1.9027134945 0 6.4061344903 1.5995235533 -1.0618423506 0 5.5527538764 1.4648984939 -2.5956958088 0 -0.7891072456 -3.9995942324 -0.2689560344 0 -0.4778186016 -3.6572096343 -1.9893552694 0 -1.8821553508 -4.6708980665 -1.5189600579 0 1.1543003675 -2.3416812839 0.876729714 0 2.1726604609 -3.4744913173 1.8244193736 0 1.9309516596 -1.7966543867 2.3882301274