Gaussian 09 GINC-KIMIK2026 CBGUSER 000169850 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.12339999999995 0 1 AuxInfo=1/0/N:6,8,7,10,9,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s1s7;s5s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25578.inp" -scrdir="/scratch/" chk=000169850.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000169850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 2 3 4 9 23 10 21 22 7 8 11 12 9 13 14 10 15 16 17 18 19 20 1.6313 1.4521 1.4521 1.7638 0.986 1.4581 1.0191 1.0191 1.5312 1.531 1.0966 1.0967 1.5222 1.0972 1.0971 1.5277 1.0973 1.0975 1.0949 1.0953 1.0953 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 10 10 21 7 7 7 8 8 11 6 6 6 9 9 13 6 6 6 10 10 15 1 1 1 7 7 17 5 5 5 8 8 19 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 9 4 9 9 23 21 22 22 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 108.7188 108.6945 97.5204 121.4536 108.9687 108.8348 115.488 109.706 109.3636 106.278 111.234 109.5748 109.3847 109.6712 109.6777 107.2101 112.9584 109.2757 109.3644 109.3154 109.3995 106.3097 111.1885 109.5298 109.3315 109.8552 109.7453 107.0991 112.9623 107.3627 107.2758 110.7618 109.7184 108.6014 110.3241 109.0866 109.2682 110.1033 110.2623 107.7447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 2 2 3 3 3 4 4 4 21 21 21 22 22 22 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 6 6 6 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 23 23 23 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 1 17 18 1 17 18 1 17 18 5 19 20 5 19 20 5 19 20 41.3546 175.485 -71.6569 172.8121 -64.7867 51.7801 60.0025 -177.5963 -61.0296 -74.4432 47.958 164.5248 -60.7184 178.2161 60.6609 -176.9157 62.0188 -55.5363 179.7618 -58.3202 57.6725 -58.8079 63.11 179.1028 58.451 -179.6311 -63.6383 -178.4967 59.9021 -57.1661 60.1294 -61.4719 -178.54 -57.3572 -178.9585 63.9734 178.201 57.7213 -62.1636 56.3054 -64.1743 175.9408 -59.7294 179.7909 59.906 179.1136 -60.4291 58.3268 -59.4751 60.9822 179.7381 58.0254 178.4827 -62.7615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19949 LenC2= 3702 LenP2D= 12337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.12D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00161 0.00202 0.00251 0.00356 0.00374 0.00397 0.02769 0.03546 0.03633 0.03784 0.03941 0.04472 0.04777 0.04837 0.04860 0.04940 0.05657 0.06456 0.07654 0.08001 0.08183 0.08387 0.08515 0.09486 0.11128 0.11883 0.12048 0.12203 0.12338 0.13343 0.14488 0.15621 0.16074 0.16360 0.20133 0.21021 0.21751 0.21905 0.22376 0.23075 0.23729 0.28257 0.29337 0.29434 0.30046 0.30694 0.33950 0.33978 0.33998 0.34039 0.34109 0.34154 0.34223 0.34296 0.34300 0.34879 0.39549 0.44515 0.46264 0.50350 0.59487 0.90647 RFO step: Lambda=-1.94084875D-08. 1 2 0.00076708 0.00000046 0.00000026 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.53154 3.05780 3.05839 3.64001 1.88933 2.78712 1.93651 1.93461 2.93149 2.92044 2.09589 2.09670 2.88684 2.09139 2.09135 2.91677 2.09092 2.09827 2.08126 2.08135 2.09267 2.11507 1.91677 1.91437 1.62441 2.08122 1.93327 1.93951 1.88470 1.99164 2.00513 1.95687 1.94972 1.91341 1.91274 1.91008 1.91324 1.86260 1.92519 1.91043 1.91079 1.92205 1.91823 1.87649 1.96688 1.92897 1.90699 1.88965 1.90612 1.86215 1.92008 1.79166 1.79097 1.99993 1.99576 1.94178 1.92869 1.88322 1.99106 1.90120 1.89593 1.86092 -1.19734 1.12192 3.10701 3.05847 -1.08868 0.92771 1.09403 -3.05312 -1.03673 -1.26155 0.87448 2.89088 -1.09109 3.11517 1.05097 2.89728 0.82035 -1.24385 3.13223 -1.03350 1.01929 -1.03055 1.08690 3.13969 1.00830 3.12575 -1.10465 -3.13280 1.03350 -1.01047 1.02806 -1.08882 -3.13280 -1.00916 -3.12604 1.11317 -3.13446 1.14112 -1.13028 1.03820 -0.96941 3.04238 -1.02596 -3.03357 0.97822 -3.14140 -1.07541 0.94516 -1.00230 1.06369 3.08427 1.01896 3.08495 -1.17766 -0.00001 0.00007 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 0.00002 -0.00002 0.00011 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00002 -0.00002 0.00006 -0.00007 -0.00003 0.00004 -0.00005 -0.00003 -0.00005 0.00000 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00003 0.00004 -0.00006 0.00002 -0.00005 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00008 -0.00005 0.00001 0.00008 -0.00004 0.00006 -0.00001 0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00018 -0.00006 -0.00011 0.00013 0.00016 0.00021 0.00009 0.00011 0.00017 0.00010 0.00012 0.00018 0.00026 0.00024 0.00023 0.00042 0.00040 0.00040 0.00003 0.00010 0.00011 0.00009 0.00015 0.00017 0.00009 0.00015 0.00017 0.00033 0.00033 0.00031 0.00028 0.00027 0.00025 0.00026 0.00026 0.00024 0.00054 0.00061 0.00048 0.00047 0.00053 0.00040 0.00045 0.00052 0.00039 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00003 0.00004 0.00001 0.00009 0.00007 0.00025 -0.00001 -0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00006 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00008 0.00000 -0.00004 0.00010 0.00008 -0.00008 0.00014 0.00010 0.00006 -0.00003 -0.00004 0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00003 0.00004 0.00004 -0.00006 -0.00005 0.00000 0.00001 0.00002 0.00002 0.00000 0.00004 -0.00008 -0.00006 0.00008 -0.00006 0.00006 0.00009 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00004 -0.00021 -0.00014 0.00085 0.00092 0.00094 0.00088 0.00095 0.00097 0.00078 0.00085 0.00087 -0.00080 -0.00084 -0.00078 -0.00114 -0.00118 -0.00112 -0.00016 -0.00011 -0.00020 -0.00020 -0.00015 -0.00025 -0.00017 -0.00012 -0.00022 0.00006 0.00007 0.00006 0.00012 0.00013 0.00012 0.00010 0.00011 0.00010 0.00025 0.00028 0.00016 0.00024 0.00026 0.00015 0.00025 0.00028 0.00016 0.00002 0.00004 0.00002 0.00000 0.00002 0.00000 0.00002 0.00005 0.00003 -0.00006 0.00011 0.00005 0.00036 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00006 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00010 -0.00001 0.00002 0.00003 0.00004 -0.00005 0.00009 0.00007 0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00005 0.00002 -0.00009 0.00006 0.00000 -0.00003 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00004 -0.00012 -0.00006 0.00016 -0.00010 0.00013 0.00008 0.00001 -0.00007 0.00001 -0.00001 -0.00001 -0.00022 -0.00027 -0.00025 0.00098 0.00107 0.00115 0.00097 0.00106 0.00114 0.00088 0.00097 0.00104 -0.00055 -0.00060 -0.00055 -0.00072 -0.00078 -0.00072 -0.00013 -0.00001 -0.00009 -0.00012 0.00000 -0.00008 -0.00009 0.00003 -0.00005 0.00040 0.00039 0.00036 0.00040 0.00040 0.00037 0.00037 0.00036 0.00034 0.00080 0.00089 0.00064 0.00070 0.00079 0.00055 0.00071 0.00080 0.00055 -0.00002 0.00004 0.00003 -0.00002 0.00004 0.00003 0.00002 0.00007 0.00006 3.53148 3.05791 3.05843 3.64037 1.88931 2.78709 1.93649 1.93459 2.93152 2.92045 2.09587 2.09670 2.88678 2.09136 2.09136 2.91676 2.09090 2.09826 2.08124 2.08134 2.09266 2.11504 1.91678 1.91427 1.62440 2.08124 1.93330 1.93955 1.88466 1.99172 2.00520 1.95688 1.94969 1.91341 1.91274 1.91011 1.91322 1.86262 1.92523 1.91045 1.91070 1.92211 1.91823 1.87646 1.96684 1.92898 1.90699 1.88967 1.90612 1.86217 1.92004 1.79154 1.79092 2.00008 1.99566 1.94191 1.92876 1.88323 1.99099 1.90121 1.89593 1.86091 -1.19756 1.12165 3.10675 3.05945 -1.08761 0.92886 1.09500 -3.05206 -1.03559 -1.26068 0.87545 2.89192 -1.09163 3.11456 1.05042 2.89656 0.81957 -1.24457 3.13210 -1.03352 1.01919 -1.03067 1.08690 3.13961 1.00821 3.12578 -1.10470 -3.13240 1.03389 -1.01011 1.02846 -1.08843 -3.13243 -1.00879 -3.12568 1.11350 -3.13366 1.14200 -1.12963 1.03890 -0.96862 3.04293 -1.02525 -3.03277 0.97878 -3.14142 -1.07537 0.94519 -1.00232 1.06373 3.08430 1.01898 3.08503 -1.17759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000010 0.003312 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.602297e-08 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 1 1 1 1 2 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 2 3 4 9 23 10 21 22 7 8 11 12 9 13 14 10 15 16 17 18 19 20 1.8688 1.6181 1.6184 1.9262 0.9998 1.4749 1.0248 1.0238 1.5513 1.5454 1.1091 1.1095 1.5277 1.1067 1.1067 1.5435 1.1065 1.1104 1.1014 1.1014 1.1074 1.1192 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 10 10 21 7 7 7 8 8 11 6 6 6 9 9 13 6 6 6 10 10 15 1 1 1 7 7 17 5 5 5 8 8 19 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 9 4 9 9 23 21 22 22 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 109.823 109.6852 93.0719 119.2451 110.7683 111.1257 107.9854 114.1124 114.8855 112.1205 111.7108 109.6304 109.5919 109.4397 109.6206 106.7191 110.3051 109.4595 109.4802 110.1253 109.9066 107.5148 112.6942 110.5219 109.2627 108.2692 109.2127 106.6935 110.0122 102.6546 102.6151 114.5873 114.3488 111.2558 110.5057 107.9008 114.0795 108.931 108.6291 106.6227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 2 2 3 3 3 4 4 4 21 21 21 22 22 22 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 6 6 6 13 13 13 14 14 14 6 6 6 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 23 23 23 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 1 17 18 1 17 18 1 17 18 5 19 20 5 19 20 5 19 -68.6026 64.2815 178.0183 175.2373 -62.3769 53.1541 62.6833 -174.931 -59.4 -72.2816 50.1042 165.6352 -62.5147 178.4859 60.2162 166.0021 47.0026 -71.2671 179.4636 -59.2154 58.4008 -59.0464 62.2746 179.8908 57.7712 179.0923 -63.2915 -179.4961 59.2152 -57.8959 58.9037 -62.385 -179.4961 -57.8203 -179.1091 63.7798 -179.5915 65.3811 -64.7601 59.4843 -55.5431 174.3157 -58.7834 -173.8108 56.048 -179.9892 -61.6166 54.1538 -57.4274 60.9451 176.7155 58.3823 176.7549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 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0.11644 -0.00340 0.16105 -0.00782 0.05128 -0.17315 0.19554 0.03574 0.14648 0.08755 0.07332 0.02054 -0.03299 -0.02772 -0.06460 0.05197 -0.03112 -0.09126 -0.37695 0.04358 -0.29381 -0.18074 0.03642 -1.05457 0.21926 -0.14282 1.03955 1.19274 -0.37055 0.59599 -0.12364 -0.11392 -0.09293 -0.02821 -0.14698 -0.05129 -0.09003 0.15671 -0.22597 0.05804 0.20982 0.18676 -0.13860 -0.13729 0.26807 0.13640 -0.14144 0.14763 0.02683 -0.11202 -0.08505 -0.12402 0.00237 -0.12746 -0.00169 0.01655 0.02468 -0.02674 0.00872 -0.00035 -0.04445 0.01218 -0.01269 -0.02628 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74093 1.22754 0.97480 1.00702 1.17152 0.34159 1.79946 1.79832 1.80105 0.20842 0.20851 0.20681 0.74629 0.72680 0.76727 0.44428 0.38788 0.19953 1.13231 0.85945 0.93688 0.94513 1.23253 1.12415 1.11793 0.49414 0.39017 0.36039 1.13256 0.85903 0.95925 1.01541 1.22591 1.13747 1.03989 0.47617 0.37867 0.33606 1.13259 0.85898 0.96480 1.01889 1.22420 1.19621 0.97193 0.46479 0.41830 0.28141 1.15941 0.83098 0.84716 0.78782 0.92209 1.01142 1.12642 0.15230 0.27186 0.40790 1.17426 0.81423 0.72496 0.60824 0.85808 0.88885 0.92837 0.04006 0.13626 0.18861 1.17422 0.81423 0.72184 0.61595 0.84318 0.89314 0.95184 0.01787 0.12149 0.18332 1.17426 0.81421 0.72718 0.59868 0.86041 0.88387 0.93301 0.04849 0.13441 0.18911 1.17416 0.81403 0.72404 0.73588 0.85259 0.91002 0.97259 0.06396 0.14863 0.29620 1.17429 0.81426 0.73294 0.60820 0.83038 0.87201 0.94536 0.06950 0.12094 0.27158 0.51795 0.27650 0.51851 0.28721 0.51409 0.24569 0.51405 0.24683 0.51473 0.25628 0.51823 0.29032 0.50539 0.20554 0.50965 0.23800 0.52121 0.25924 0.52432 0.28874 0.51094 0.23922 0.51196 0.22499 0.47043 0.13476 -3.9343 4.4805 -3.3915 6.8598 -78.6455 -70.7710 -72.0714 4.5317 -0.1310 -1.8915 -4.8162 3.0583 1.7579 4.5317 -0.1310 -1.8915 -111.1014 3.3950 -2.9281 -11.4994 48.3291 -69.7079 -19.4946 11.1533 -3.1316 -23.9799 -3567.1458 -277.8839 -223.1971 -84.9082 105.6086 17.9114 -6.0221 -17.0079 -2.6231 -689.9065 -672.2958 -75.8973 5.2480 -4.8130 36.5038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:6,8,7,10,9,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s1s7;s5s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.868810 0.000000 1.618119 2.856869 0.000000 1.618428 2.854717 2.792211 0.000000 7.876494 9.102762 8.128993 8.280152 0.000000 4.252669 5.267259 4.823043 4.906603 3.864816 0.000000 2.838665 4.168910 3.390190 3.495049 5.043217 1.551280 0.000000 5.398255 6.652797 5.738513 5.874216 2.480426 1.545432 2.562914 0.000000 1.926209 2.754731 2.922155 2.928604 6.352173 2.526842 1.527651 3.907320 0.000000 6.768148 7.833004 7.159484 7.280644 1.474881 2.571247 3.947072 1.543487 5.098020 0.000000 4.560243 5.367310 5.436419 5.015843 4.166230 1.109099 2.189199 2.181599 2.761611 2.807768 0.000000 4.548516 5.299838 4.966866 5.492876 4.164051 1.109527 2.189020 2.184255 2.750887 2.802227 1.780218 0.000000 3.006379 4.535055 3.703170 3.114462 5.167202 2.185219 1.106718 2.797346 2.173012 4.238876 2.534122 3.100985 0.000000 2.996449 4.466811 2.973226 3.841855 5.156456 2.185470 1.106695 2.791138 2.170203 4.229554 3.101170 2.540844 1.785164 0.000000 5.513200 6.914206 5.949607 5.682021 2.691299 2.193521 2.812138 1.106465 4.225525 2.162719 2.542475 3.106265 2.591634 3.137823 0.000000 5.472864 6.835134 5.491397 6.076519 2.715186 2.180244 2.783577 1.110359 4.193284 2.177890 3.096349 2.537915 3.119540 2.552003 1.778477 0.000000 2.419251 2.814213 3.767936 2.986578 6.661739 2.877053 2.224142 4.309106 1.101358 5.350495 2.664058 3.202595 2.550772 3.120949 4.511780 4.827700 0.000000 2.418688 2.714951 3.049463 3.760434 6.643036 2.868678 2.221308 4.296248 1.101402 5.332482 3.209097 2.642901 3.121455 2.546800 4.844716 4.467382 1.818133 0.000000 6.985703 7.930973 7.604862 7.365813 2.098961 2.820495 4.252949 2.172034 5.244332 1.107394 2.602751 3.163047 4.431411 4.779632 2.488566 3.087757 5.265938 5.556987 0.000000 6.922913 7.809447 7.233559 7.654590 2.185181 2.760970 4.208484 2.176868 5.169879 1.119246 3.081992 2.526865 4.750833 4.406814 3.083320 2.551244 5.481727 5.169686 1.785543 0.000000 8.004702 9.304385 8.051448 8.494526 1.024755 4.203437 5.226552 2.764432 6.593377 2.111939 4.728186 4.404682 5.411356 5.119574 3.067349 2.567958 7.053699 6.818445 2.991029 2.548107 0.000000 8.783479 9.932114 9.096330 9.172180 1.023752 4.665166 5.945444 3.397451 7.184958 2.119930 4.813541 4.891423 6.070250 6.124491 3.581377 3.714035 7.410732 7.445287 2.383889 2.622546 1.699494 0.000000 2.376104 0.999789 3.098012 3.062968 9.999021 6.194403 5.000652 7.531401 3.669011 8.764480 6.314429 6.257858 5.267478 5.210477 7.737602 7.663292 3.733600 3.665162 8.878558 8.765852 10.170699 10.850942 0.000000 3.0058822 0.3127428 0.3078364 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 132 132 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19949 LenC2= 3661 LenP2D= 12035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.20D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -875.324332536770 -875.525136714536 -0.200804177766 -875.754701750177 -0.229565035641 -874.794860082597 0.959841667580 -875.785734071946 -0.990873989349 -875.861132421353 -0.075398349407 -875.888165002122 -0.027032580769 -875.890681015468 -0.002516013346 -875.890746987281 -0.000065971813 -875.890750446610 -0.000003459329 -875.890880411118 -0.000129964508 -875.890880312990 0.000000098128 -875.890880511603 -0.000000198614 -875.890880559697 -0.000000048094 -875.890880565600 -0.000000005903 -875.890880566285 -0.000000000685 -875.890880566411 -0.000000000127 -875.890880566411 0.000000000000 -875.890880566 18 8.743914530565e+02 -3.404825297103e+03 9.837618843520e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54786895e+00 1.76277225e+00 -1.33433485e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.055775810 0.070338881 -0.004053510 0.064208516 0.070105872 -0.002729629 0.009571572 -0.107906198 -0.139434993 0.031106944 -0.057175311 0.152092114 -0.012280286 -0.006693957 0.003083598 0.004747894 -0.003633196 -0.000607802 0.001322466 -0.005853011 0.000851871 0.001297007 0.008463466 0.001983087 -0.050076557 0.027498817 -0.001405931 0.004507241 -0.003220828 0.000568755 -0.000851129 0.005113485 0.005920501 -0.000866526 0.005860069 -0.006293784 -0.000381933 -0.003805065 0.006174730 -0.000027449 -0.004107091 -0.005532989 -0.002512338 -0.003423498 0.004687154 -0.000295827 -0.005258023 -0.006169992 0.002962158 0.002715212 0.004259087 0.000966134 0.003607909 -0.004973743 0.000596282 0.003595564 0.006073989 0.008473994 0.012650916 -0.009355194 0.001759401 -0.011285357 -0.005710557 -0.012103128 0.002436293 0.005600021 0.003651375 -0.000024951 -0.005026785 0.152092114 0.034154123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.974298850318 -875.974311386641 -0.000012536323 -875.974311036265 0.000000350376 -875.974311403357 -0.000000367092 -875.974311518116 -0.000000114760 -875.974311534005 -0.000000015889 -875.974311535591 -0.000000001586 -875.974311535981 -0.000000000390 -875.974311536017 -0.000000000036 -875.974311536 9 8.726579441842e+02 -3.334307756926e+03 9.502264446763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.314484 -18.804781 -18.784827 -18.784768 -13.976031 -9.970956 -9.929446 -9.927525 -9.917849 -9.901871 -7.905385 -5.925030 -5.924403 -5.922050 -1.001152 -0.920384 -0.898547 -0.802589 -0.766449 -0.711546 -0.653792 -0.596505 -0.557225 -0.536877 -0.481672 -0.465783 -0.455443 -0.446454 -0.424357 -0.409590 -0.400352 -0.392928 -0.372551 -0.365293 -0.349767 -0.324074 -0.317920 -0.308703 -0.297027 -0.286974 -0.276886 -0.258528 -0.258007 -0.246687 -0.178510 -0.123570 -0.065526 -0.013667 0.015597 0.043468 0.058321 0.069778 0.077591 0.092501 0.112694 0.122080 0.132306 0.139496 0.149309 0.161354 0.169066 0.177102 0.182090 0.201415 0.215717 0.218284 0.224873 0.242316 0.268350 0.289403 0.297665 0.305176 0.310608 0.322325 0.369493 0.381510 0.406203 0.414071 0.430849 0.442709 0.465677 0.486280 0.488349 0.501581 0.522181 0.555679 0.584095 0.601230 0.603563 0.626041 0.681083 0.698762 0.737669 0.752151 0.754324 0.776062 0.806792 0.834904 0.851715 0.872345 0.925766 0.936087 0.959416 0.969042 0.974978 0.990299 1.004364 1.030865 1.074237 1.103343 1.118361 1.132672 1.158655 1.210316 1.223600 1.310132 1.355429 1.381545 1.470134 1.582295 5.047439 5.051198 5.060540 7.231450 22.462395 22.539395 22.588546 22.634790 22.654862 31.462329 41.357809 41.396851 41.436869 191.448461 121.098330 29.119432 29.118733 29.118743 22.050112 15.954700 15.957516 15.960258 15.958375 15.957696 18.407183 17.470177 17.475044 17.477133 2.586914 2.772366 2.877576 1.754978 1.504129 1.648585 1.979225 2.116227 1.585042 1.266397 2.071993 1.010587 1.757720 1.385369 1.487261 1.682691 1.635183 1.312993 2.210235 1.211547 1.293667 1.184441 1.399032 1.291409 1.059311 2.204947 2.318618 2.215202 2.299694 2.462823 1.619378 3.394369 2.929906 2.800736 2.980663 1.431145 1.161126 0.918728 1.285237 1.202076 1.172295 1.211739 1.151029 1.003433 1.252782 1.252421 1.336021 1.657732 1.244565 1.467330 1.387339 1.331907 1.625742 1.619415 1.208192 1.112133 1.511202 1.369426 1.427877 2.028194 1.549706 1.625089 2.417453 2.396587 2.793498 1.768423 2.555952 2.394131 2.377469 1.994480 2.421875 2.319693 2.490293 2.219211 2.505455 2.348799 2.334470 2.736871 2.682740 2.611219 2.361953 2.433090 2.903276 3.062500 2.800064 2.977082 3.175847 3.235955 3.041097 2.738572 2.987026 2.827072 2.732701 2.775543 2.648602 2.707330 2.599920 2.606113 2.688464 2.904313 3.112107 3.890125 4.802667 3.619190 3.038926 4.532602 13.873837 13.867845 13.813697 29.660199 57.414110 57.409095 57.400035 57.384448 57.372890 80.073696 105.860483 105.856862 105.854708 495.215577 8.726579441842D+02 PT2248.100S Thu Sep 7 09:58:23 2017 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 S O O O N C C C C C H H H H H H H H H H H H H 1.241983 -0.593087 -0.560412 -0.532100 -0.517351 -0.361906 -0.337094 -0.363640 -0.692109 -0.439472 0.205549 0.194286 0.240221 0.239111 0.228992 0.191445 0.289068 0.252345 0.219550 0.186931 0.249834 0.263051 0.394806 0.00000 -9.97096 -9.92945 -9.92752 -9.91785 -9.90187 -7.90538 -5.92503 -5.92440 -5.92205 -1.00115 -0.92038 -0.89855 -0.80259 -0.76645 -0.71155 -0.65379 -0.59650 -0.55722 -0.53688 -0.48167 -0.46578 -0.45544 -0.44645 -0.42436 -0.40959 -0.40035 -0.39293 -0.37255 -0.36529 -0.34977 -0.32407 -0.31792 -0.30870 -0.29703 -0.28697 -0.27689 -0.25853 -0.25801 -0.24669 -0.17851 -0.12357 -0.06553 -0.01367 0.01560 0.04347 0.05832 0.06978 0.07759 0.09250 0.11269 0.12208 0.13231 0.13950 0.14931 0.16135 0.16907 0.17710 0.18209 0.20141 0.21572 0.21828 0.22487 0.24232 0.26835 0.28940 0.29767 0.30518 0.31061 0.32233 0.36949 0.38151 0.40620 0.41407 0.43085 0.44271 0.46568 0.48628 0.48835 0.50158 0.52218 0.55568 0.58410 0.60123 0.60356 0.62604 0.68108 0.69876 0.73767 0.75215 0.75432 0.77606 0.80679 0.83490 0.85172 0.87234 0.92577 0.93609 0.95942 0.96904 0.97498 0.99030 1.00436 1.03087 1.07424 1.10334 1.11836 1.13267 1.15866 1.21032 1.22360 1.31013 1.35543 1.38154 1.47013 1.58230 5.04744 5.05120 5.06054 7.23145 22.46239 22.53939 22.58855 22.63479 22.65486 31.46233 41.35781 41.39685 41.43687 191.44846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.31448 -18.80478 -18.78483 -18.78477 -13.97603 -9.97096 -9.92945 -9.92752 -9.91785 -9.90187 -7.90538 -5.92503 -5.92440 -5.92205 -1.00115 -0.92038 -0.89855 -0.80259 -0.76645 -0.71155 -0.65379 -0.59650 -0.55722 -0.53688 -0.48167 -0.46578 -0.45544 -0.44645 -0.42436 -0.40959 -0.40035 -0.39293 -0.37255 -0.36529 -0.34977 -0.32407 -0.31792 -0.30870 -0.29703 -0.28697 -0.27689 -0.25853 -0.25801 -0.24669 -0.17851 -0.12357 -0.06553 -0.01367 0.01560 0.04347 0.05832 0.06978 0.07759 0.09250 0.11269 0.12208 0.13231 0.13950 0.14931 0.16135 0.16907 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 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0.26286 0.51303 0.29696 0.50408 0.20539 0.50389 0.20529 0.51619 0.27598 0.51438 0.30567 0.50253 0.23493 0.50275 0.21923 0.47425 0.14597 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 S O O O N C C C C C H H H H H H H H H H H H H 1.034967 -0.575344 -0.518469 -0.516575 -0.572266 -0.360413 -0.323262 -0.352327 -0.604042 -0.390472 0.201266 0.198485 0.236651 0.236289 0.226044 0.190006 0.290536 0.290816 0.207824 0.179948 0.262541 0.278014 0.379783 0.00000 -1.44388522e+00 1.22588199e+00 -4.15956137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6700 3.1159 -1.0573 4.9290 -62.2327 -74.5059 -75.5327 3.7337 3.9874 1.7554 8.5244 -3.7488 -4.7756 3.7337 3.9874 1.7554 -54.3651 -8.2732 17.5290 -25.9746 36.6091 -25.8324 -31.9622 5.5468 6.6290 -12.3994 -2970.5200 -332.6916 -253.8322 34.3188 103.2434 -23.1749 5.5928 41.7198 0.5706 -767.5371 -762.1952 -94.2217 55.1785 31.2056 14.6163 0 -875.9743115 8.614E-9 1.577E-5 6.3376745,-2.7871423,-3.5505322,2.7758989,2.9645365,1.3051299 C01 [X(C5H13N1O3S1)] -1.4438852 1.225882 -0.4159561 @ 0.000028083 0.000023214 0.000043722 0.000003078 -0.000003418 0.000012028 0.000013934 -0.000038417 -0.000056757 0.000008567 -0.000008623 0.000005795 0.000003608 0.000008862 -0.000012453 -0.000009573 0.000017293 0.000000274 0.000026316 0.000014627 -0.000000441 -0.000009944 -0.000014281 -0.000003638 -0.000059046 0.000033545 0.000020168 0.000013661 0.000003037 0.000002147 0.000003045 -0.000011721 -0.000000428 -0.000000653 0.000002175 0.000006174 -0.000006410 -0.000000050 -0.000011276 -0.000003018 -0.000001437 0.000000444 0.000001063 0.000000580 -0.000009758 0.000001068 0.000007273 -0.000001874 0.000014655 -0.000012057 0.000002933 -0.000009399 -0.000005013 0.000002392 0.000000294 -0.000006093 -0.000003168 -0.000003620 -0.000007848 0.000007773 -0.000006639 0.000004196 -0.000005839 0.000001184 -0.000007107 -0.000007688 -0.000010253 0.000001262 0.000009469 154.12339999999995 AuxInfo=1/0/N:6,8,7,10,9,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s1s7;s5s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000169850 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.12339999999995 0 1 AuxInfo=1/0/N:6,8,7,10,9,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s1s7;s5s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26711.inp" -scrdir="/scratch/" chk=000169850-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000169850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000022 0.008718 0.002411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.908020e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.4490321598 134 304 134 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:6,8,7,10,9,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s1s7;s5s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.868810 0.000000 1.618118 2.856868 0.000000 1.618429 2.854717 2.792211 0.000000 7.876494 9.102762 8.128993 8.280153 0.000000 4.252669 5.267259 4.823042 4.906603 3.864817 0.000000 2.838665 4.168910 3.390190 3.495050 5.043216 1.551279 0.000000 5.398255 6.652797 5.738513 5.874217 2.480426 1.545433 2.562914 0.000000 1.926209 2.754731 2.922154 2.928605 6.352173 2.526842 1.527652 3.907321 0.000000 6.768148 7.833004 7.159484 7.280645 1.474881 2.571247 3.947071 1.543487 5.098020 0.000000 4.560243 5.367310 5.436419 5.015844 4.166231 1.109100 2.189199 2.181600 2.761612 2.807769 0.000000 4.548517 5.299839 4.966867 5.492877 4.164051 1.109527 2.189020 2.184255 2.750887 2.802227 1.780218 0.000000 3.006379 4.535055 3.703170 3.114463 5.167203 2.185219 1.106718 2.797347 2.173012 4.238876 2.534122 3.100986 0.000000 2.996449 4.466811 2.973226 3.841856 5.156456 2.185469 1.106695 2.791137 2.170203 4.229554 3.101170 2.540845 1.785164 0.000000 5.513200 6.914206 5.949607 5.682022 2.691299 2.193522 2.812138 1.106465 4.225526 2.162719 2.542476 3.106266 2.591634 3.137822 0.000000 5.472864 6.835134 5.491397 6.076520 2.715186 2.180245 2.783577 1.110359 4.193285 2.177890 3.096350 2.537916 3.119540 2.552003 1.778477 0.000000 2.419251 2.814213 3.767936 2.986579 6.661739 2.877053 2.224142 4.309107 1.101358 5.350495 2.664059 3.202595 2.550772 3.120949 4.511780 4.827700 0.000000 2.418688 2.714951 3.049463 3.760434 6.643036 2.868678 2.221308 4.296248 1.101401 5.332482 3.209097 2.642902 3.121455 2.546800 4.844716 4.467383 1.818133 0.000000 6.985703 7.930973 7.604861 7.365813 2.098962 2.820495 4.252948 2.172034 5.244332 1.107395 2.602750 3.163046 4.431410 4.779631 2.488566 3.087757 5.265938 5.556986 0.000000 6.922913 7.809446 7.233558 7.654590 2.185181 2.760970 4.208483 2.176868 5.169879 1.119247 3.081992 2.526865 4.750833 4.406814 3.083320 2.551244 5.481727 5.169685 1.785544 0.000000 8.004702 9.304385 8.051448 8.494526 1.024755 4.203437 5.226552 2.764431 6.593377 2.111938 4.728186 4.404681 5.411356 5.119573 3.067348 2.567957 7.053699 6.818444 2.991029 2.548107 0.000000 8.783479 9.932114 9.096330 9.172181 1.023752 4.665167 5.945444 3.397451 7.184959 2.119929 4.813541 4.891423 6.070250 6.124491 3.581377 3.714035 7.410732 7.445287 2.383890 2.622547 1.699494 0.000000 2.376104 0.999789 3.098012 3.062968 9.999021 6.194403 5.000652 7.531401 3.669010 8.764480 6.314429 6.257858 5.267478 5.210477 7.737602 7.663292 3.733600 3.665162 8.878558 8.765852 10.170698 10.850942 0.000000 C5H13NO3S 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 0 154.12339999999995 AuxInfo=1/0/N:6,8,7,10,9,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s1s7;s5s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.0058817 0.3127428 0.3078364 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19949 LenC2= 3661 LenP2D= 12035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.20D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -875.364665576162 -875.494248738924 -0.129583162762 -875.376386479251 0.117862259673 -874.917636962988 0.458749516263 -874.917788922126 -0.000151959138 -873.448406011750 1.469382910376 -874.868199781036 -1.419793769286 -874.695434037055 0.172765743981 -875.956967145595 -1.261533108540 -875.942473366937 0.014493778658 -875.884943350560 0.057530016376 -875.968664427742 -0.083721077182 -875.974268142094 -0.005603714351 -875.974299694726 -0.000031552632 -875.974316052521 -0.000016357795 -875.974316478969 -0.000000426448 -875.974316523347 -0.000000044378 -875.974316534877 -0.000000011530 -875.974316537379 -0.000000002501 -875.974316537473 -0.000000000095 -875.974316537497 -0.000000000023 -875.974316537 21 8.726579260171e+02 -3.334307699312e+03 9.502264245975e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. MDV= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.56D-15 1.39D-09 XBig12= 1.90D+02 8.52D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.56D-15 1.39D-09 XBig12= 2.37D+02 3.56D+00. 69 vectors produced by pass 2 Test12= 5.56D-15 1.39D-09 XBig12= 8.30D-01 1.91D-01. 69 vectors produced by pass 3 Test12= 5.56D-15 1.39D-09 XBig12= 4.13D-04 4.03D-03. 34 vectors produced by pass 4 Test12= 5.56D-15 1.39D-09 XBig12= 2.90D-08 1.76D-05. 4 vectors produced by pass 5 Test12= 5.56D-15 1.39D-09 XBig12= 1.73D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 5.56D-15 1.39D-09 XBig12= 3.65D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 316 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.899 2.134 87.703 -0.808 0.994 83.084 183.283 9.469 195.593 0.233 3.509 209.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT625.300S Thu Sep 7 10:01:15 2017 -88.31448 -18.80478 -18.78483 -18.78477 -13.97603 -9.97096 -9.92945 -9.92753 -9.91785 -9.90187 -7.90538 -5.92503 -5.92440 -5.92205 -1.00115 -0.92038 -0.89855 -0.80259 -0.76645 -0.71155 -0.65379 -0.59650 -0.55722 -0.53688 -0.48167 -0.46578 -0.45544 -0.44645 -0.42436 -0.40959 -0.40035 -0.39293 -0.37255 -0.36529 -0.34977 -0.32407 -0.31792 -0.30870 -0.29703 -0.28697 -0.27689 -0.25853 -0.25801 -0.24669 -0.17851 -0.12357 -0.06552 -0.01367 0.01560 0.04347 0.05832 0.06978 0.07759 0.09250 0.11269 0.12208 0.13231 0.13949 0.14931 0.16135 0.16907 0.17710 0.18209 0.20141 0.21572 0.21828 0.22487 0.24232 0.26835 0.28940 0.29767 0.30518 0.31061 0.32232 0.36949 0.38151 0.40620 0.41407 0.43085 0.44271 0.46568 0.48628 0.48835 0.50158 0.52218 0.55568 0.58409 0.60123 0.60356 0.62604 0.68108 0.69877 0.73767 0.75215 0.75432 0.77606 0.80679 0.83490 0.85172 0.87234 0.92577 0.93609 0.95942 0.96904 0.97498 0.99030 1.00436 1.03086 1.07424 1.10334 1.11836 1.13267 1.15865 1.21032 1.22360 1.31013 1.35543 1.38154 1.47013 1.58230 5.04743 5.05120 5.06054 7.23145 22.46239 22.53939 22.58854 22.63479 22.65486 31.46233 41.35781 41.39685 41.43687 191.44846 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 S O O O N C C C C C H H H H H H H H H H H H H 1.034981 -0.575346 -0.518471 -0.516578 -0.572270 -0.360429 -0.323270 -0.352334 -0.604044 -0.390475 0.201274 0.198489 0.236650 0.236292 0.226047 0.190012 0.290539 0.290814 0.207829 0.179951 0.262542 0.278014 0.379783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O N C C C C C 1.034981 -0.195563 -0.518471 -0.516578 -0.031713 0.039334 0.149672 0.063724 -0.022691 -0.002695 0.00000 -1.42151047e+00 1.24749622e+00 -4.28638192e-01 1.34899319e+02 2.13395997e+00 8.77033773e+01 -8.07844326e-01 9.93528349e-01 8.30837245e+01 -0.0028 -0.0022 -0.0015 4.0697 7.6226 16.8304 26.5827 53.9466 62.6910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3974 52.8733 62.6572 71.5639 117.0838 140.5454 145.6167 175.5598 181.5279 226.7467 237.5438 265.1688 299.9463 315.6346 364.8691 415.1819 457.0459 554.2003 585.6525 606.8979 745.6621 769.9574 827.2461 844.7702 919.4255 950.8938 974.0270 1013.8414 1029.0879 1050.5865 1069.5352 1088.1194 1100.6816 1118.6499 1202.3354 1225.3182 1250.6912 1276.8647 1286.1950 1294.2599 1302.4222 1334.1739 1352.0692 1388.6586 1414.0908 1466.6108 1472.3708 1486.0248 1493.8787 1640.8789 2861.6881 2964.8560 2971.7651 2998.3949 3010.5297 3013.7429 3050.0436 3055.4896 3065.9160 3147.1137 3462.4151 3502.1009 3590.5049 5.3514 1.9656 4.9949 2.9724 1.8738 4.4558 2.3957 1.7980 4.3369 1.2815 2.0240 2.9119 4.7993 8.2435 7.1021 3.8415 3.6070 13.5745 1.3784 4.1210 1.0682 1.1222 1.2467 11.9577 1.7242 2.6757 2.2461 2.7989 1.7447 1.8273 2.3801 1.9493 1.7462 1.9435 1.4973 1.2734 1.2850 1.2443 1.0462 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