Gaussian 09 GINC-KIMIK2064 CBGUSER 000232820 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 122.1246 0 1 AuxInfo=1/0/N:7,5,4,6,8,3,2,1/CRV:5.3,7.1/rA:19SO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15330.inp" -scrdir="/scratch/" chk=000232820.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000232820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 19 8 6 8 18 5 6 9 10 7 11 12 13 14 15 16 17 1.8189 1.3577 1.2059 1.4867 1.3749 1.0172 1.5345 1.5355 1.1068 1.109 1.5264 1.1088 1.1079 1.1171 1.1131 1.0964 1.0966 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 8 5 5 5 6 6 9 4 4 4 7 7 11 3 3 3 4 4 13 5 5 5 15 15 16 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 19 8 18 18 6 9 10 9 10 10 7 11 12 11 12 12 4 13 14 13 14 14 15 16 17 16 17 17 2 3 3 95.8877 120.6672 116.6228 121.9641 110.8318 109.9347 109.8662 110.5942 109.8872 105.5982 111.5021 109.881 110.0824 109.6028 109.6813 105.9382 111.0394 109.2316 108.1202 110.4166 111.0061 106.9033 111.1315 111.6697 111.808 107.2561 107.3606 107.3701 120.7272 111.5783 127.6632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 8 8 8 18 18 18 6 6 18 18 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 3 4 13 14 4 13 14 1 2 1 2 7 11 12 7 11 12 7 11 12 3 13 14 3 13 14 3 13 14 15 16 17 15 16 17 15 16 17 0.3391 -177.7776 105.7376 -16.2705 -132.2577 -64.5592 173.4327 57.4454 -175.8563 6.1889 -6.0864 175.9588 -179.9325 58.3381 -57.9647 -57.362 -179.0914 64.6059 58.4344 -63.295 -179.5978 178.4761 -60.2085 58.168 56.2896 177.605 -64.0185 -59.9031 61.4123 179.7887 -179.6764 -59.9549 60.3762 -57.786 61.9355 -177.7335 58.1244 177.8459 -61.823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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 19 19 19 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= 2775 NPrTT= 13403 LenC2= 2586 LenP2D= 8923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00310 0.00416 0.00496 0.00580 0.00870 0.02512 0.03526 0.03551 0.04037 0.04802 0.04854 0.05333 0.05509 0.05578 0.06191 0.08178 0.08339 0.09462 0.12099 0.12207 0.12854 0.14361 0.15641 0.16000 0.16002 0.16264 0.18615 0.21900 0.21912 0.22003 0.23613 0.24891 0.25152 0.25677 0.28921 0.29439 0.30618 0.31942 0.32266 0.32696 0.32731 0.32824 0.32952 0.34052 0.34100 0.34204 0.35944 0.44708 0.48629 0.81730 RFO step: Lambda=-1.98834770D-07. 1 2 0.00067630 0.00000074 0.00000094 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.58668 2.60727 2.36876 2.79086 2.59583 1.93080 2.92170 2.92058 2.09736 2.09207 2.91731 2.09509 2.09645 2.08543 2.09371 2.08843 2.08994 2.09074 1.62798 2.13489 2.06875 2.07782 1.95375 1.90780 1.91813 1.91593 1.90175 1.86432 1.96543 1.90589 1.90970 1.91158 1.91145 1.85661 1.97414 1.86397 1.89797 1.92300 1.92154 1.88009 1.94346 1.93705 1.93917 1.88154 1.88097 1.87893 2.14004 1.93922 2.20392 -0.00743 3.13858 1.87026 -0.24809 -2.27249 -1.20772 2.95712 0.93272 -3.11472 0.03149 -0.03707 3.10914 -3.13267 1.02299 -1.00262 -1.00606 -3.13359 1.12399 1.03472 -1.09280 -3.11841 3.13113 -1.06734 1.00386 1.00919 3.09391 -1.11808 -1.02683 1.05788 3.12908 -3.13264 -1.03643 1.05362 -1.00835 1.08787 -3.10527 1.02148 3.11769 -1.07544 0.00008 0.00004 -0.00029 0.00003 0.00005 0.00000 -0.00006 -0.00007 0.00002 0.00002 -0.00007 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00008 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 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 0.00015 -0.00012 -0.00036 -0.00001 -0.00001 -0.00005 -0.00019 -0.00014 0.00001 0.00006 -0.00015 0.00003 0.00002 0.00003 0.00004 -0.00001 0.00002 0.00001 -0.00013 -0.00014 -0.00026 0.00046 -0.00016 0.00008 0.00003 0.00008 0.00004 -0.00006 -0.00015 0.00001 0.00007 0.00004 0.00003 0.00000 -0.00018 0.00009 -0.00008 0.00006 0.00013 -0.00001 -0.00012 0.00005 0.00009 -0.00003 -0.00001 0.00004 -0.00003 -0.00012 0.00016 0.00155 0.00140 -0.00005 -0.00007 -0.00007 -0.00083 -0.00085 -0.00084 -0.00012 -0.00027 0.00064 0.00049 0.00003 0.00007 0.00002 0.00008 0.00011 0.00007 0.00006 0.00010 0.00005 0.00003 0.00007 0.00017 -0.00002 0.00002 0.00012 -0.00001 0.00003 0.00013 0.00011 0.00002 0.00016 0.00006 -0.00003 0.00011 0.00011 0.00001 0.00015 0.00043 0.00029 -0.00010 0.00020 0.00007 0.00001 0.00000 -0.00013 0.00005 0.00001 -0.00007 0.00001 0.00001 0.00000 -0.00004 0.00005 0.00004 0.00003 0.00024 0.00011 0.00006 -0.00016 0.00007 -0.00001 0.00002 -0.00005 -0.00005 0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00005 0.00018 -0.00006 0.00000 -0.00007 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00015 -0.00024 0.00009 0.00109 0.00112 -0.00078 -0.00087 -0.00094 -0.00087 -0.00097 -0.00103 0.00070 0.00073 0.00080 0.00083 0.00011 0.00010 0.00009 0.00009 0.00008 0.00007 0.00011 0.00010 0.00009 -0.00020 -0.00001 -0.00004 -0.00020 -0.00001 -0.00005 -0.00016 0.00003 -0.00001 0.00005 0.00008 0.00005 0.00008 0.00011 0.00008 0.00005 0.00008 0.00005 0.00057 0.00017 -0.00046 0.00019 0.00005 -0.00003 -0.00019 -0.00026 0.00006 0.00006 -0.00022 0.00004 0.00003 0.00003 0.00000 0.00004 0.00006 0.00005 0.00011 -0.00004 -0.00021 0.00029 -0.00009 0.00007 0.00005 0.00003 0.00000 -0.00005 -0.00011 0.00003 0.00007 0.00002 -0.00001 0.00000 -0.00022 0.00027 -0.00014 0.00005 0.00006 -0.00001 -0.00012 0.00003 0.00005 0.00000 0.00000 0.00004 0.00012 -0.00036 0.00024 0.00265 0.00252 -0.00083 -0.00094 -0.00101 -0.00170 -0.00182 -0.00188 0.00058 0.00046 0.00144 0.00132 0.00014 0.00017 0.00011 0.00017 0.00019 0.00013 0.00017 0.00020 0.00014 -0.00017 0.00006 0.00012 -0.00022 0.00001 0.00007 -0.00017 0.00006 0.00012 0.00017 0.00010 0.00020 0.00015 0.00008 0.00019 0.00016 0.00009 0.00020 3.58725 2.60744 2.36829 2.79105 2.59588 1.93076 2.92151 2.92032 2.09742 2.09213 2.91709 2.09513 2.09649 2.08546 2.09371 2.08848 2.08999 2.09079 1.62809 2.13485 2.06855 2.07812 1.95366 1.90788 1.91818 1.91596 1.90175 1.86426 1.96532 1.90592 1.90977 1.91161 1.91144 1.85661 1.97392 1.86424 1.89783 1.92305 1.92160 1.88008 1.94334 1.93708 1.93923 1.88154 1.88097 1.87896 2.14016 1.93885 2.20416 -0.00478 3.14111 1.86943 -0.24904 -2.27350 -1.20942 2.95530 0.93084 -3.11414 0.03195 -0.03562 3.11046 -3.13253 1.02316 -1.00251 -1.00590 -3.13340 1.12412 1.03490 -1.09260 -3.11827 3.13096 -1.06728 1.00398 1.00897 3.09392 -1.11800 -1.02701 1.05794 3.12920 -3.13248 -1.03633 1.05383 -1.00820 1.08795 -3.10508 1.02164 3.11779 -1.07524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000038 0.002896 0.000676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.201667e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 19 8 6 8 18 5 6 9 10 7 11 12 13 14 15 16 17 1.898 1.3797 1.2535 1.4769 1.3737 1.0217 1.5461 1.5455 1.1099 1.1071 1.5438 1.1087 1.1094 1.1036 1.1079 1.1052 1.1059 1.1064 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 8 6 6 8 5 5 5 6 6 9 4 4 4 7 7 11 3 3 3 4 4 13 5 5 5 15 15 16 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 19 8 18 18 6 9 10 9 10 10 7 11 12 11 12 12 4 13 14 13 14 14 15 16 17 16 17 17 2 3 3 93.2766 122.3201 118.5309 119.0505 111.9419 109.3091 109.901 109.7748 108.9625 106.8175 112.6106 109.1995 109.4176 109.5257 109.518 106.3757 113.1102 106.7976 108.7457 110.1796 110.0962 107.721 111.3521 110.9849 111.1065 107.8046 107.7716 107.6546 122.6152 111.1089 126.2754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 19 19 8 8 8 18 18 18 6 6 18 18 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 11 11 11 12 12 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 3 4 13 14 4 13 14 1 2 1 2 7 11 12 7 11 12 7 11 12 3 13 14 3 13 14 3 13 14 15 16 17 15 16 17 15 16 -0.4255 179.8276 107.1578 -14.2148 -130.2043 -69.197 169.4304 53.4409 -178.4604 1.8042 -2.1238 178.1408 -179.4889 58.6131 -57.4458 -57.6432 -179.5413 64.3998 59.2853 -62.6127 -178.6716 179.4007 -61.1539 57.5171 57.8226 177.268 -64.061 -58.8332 60.6122 179.2832 -179.4873 -59.383 60.3681 -57.774 62.3302 -177.9186 58.5264 178.6307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.1246 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-0.06350 -0.03477 0.08161 0.18872 0.06764 -0.03011 -0.17227 -0.16982 0.09518 0.05061 0.31189 -0.11293 -0.11687 0.53108 0.24162 -0.27741 0.94284 0.21586 0.37226 0.03759 0.10012 -0.28365 -0.13491 0.05120 0.00691 -0.01631 0.02681 0.12963 -0.13560 0.05314 -0.00540 0.01705 -0.00008 0.03060 -0.16145 0.03036 0.00737 0.00377 0.00164 0.00200 0.00055 0.00524 0.00013 0.00469 0.00023 0.00001 0.00042 -0.00022 0.00025 0.00005 0.00008 0.00011 0.00365 -0.00315 -0.00199 0.00001 -0.00289 -0.00332 -0.01090 0.03343 -0.02538 0.03024 0.02438 0.01371 0.10297 0.00384 -0.08065 -0.03056 0.08350 -0.08669 -0.03070 0.03200 -0.17951 -0.01374 -0.01559 -0.02805 0.00093 0.00088 0.00875 0.00106 0.07619 1.01692 0.68962 -0.48717 -0.17211 0.35106 -0.05639 0.05767 0.04997 -0.21353 0.08670 0.00692 -0.02151 0.09940 -0.06182 0.01632 -0.00246 0.05357 -0.00270 -0.01532 -0.09419 0.16415 -0.01579 0.01399 -0.02752 -0.02526 -0.01814 0.02801 0.26229 -0.13445 -0.13614 0.02485 -0.05642 -0.08893 0.21216 -0.02475 -0.14433 -0.06311 0.25136 -0.02953 -1.35713 -0.17433 -0.04228 -0.34491 -0.65936 0.47604 -1.17851 -0.25090 -0.47945 -0.00901 -0.34860 0.44278 -0.06607 -0.06580 -0.02420 0.01375 0.00759 -0.17244 0.25331 -0.15515 0.04468 0.04418 -0.00076 -0.07533 0.35994 -0.24004 0.00900 -0.01227 -0.00475 -0.00686 -0.00198 -0.02188 -0.00058 -0.04850 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|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 0.74101 1.22742 0.97641 1.00973 1.07037 0.86956 1.79290 1.80011 1.80536 0.21146 0.21028 0.21007 0.63426 0.72827 0.78588 0.44407 0.70177 0.84224 1.13244 0.85926 0.97319 0.82144 1.25052 1.07714 1.08967 0.39780 0.24518 0.32324 1.15915 0.83124 0.82523 0.67310 0.98056 1.02774 1.10706 0.14212 0.20010 0.35753 1.17430 0.81425 0.72830 0.59499 0.86522 0.91890 0.87750 0.04635 0.18750 0.12450 1.17428 0.81431 0.72468 0.59978 0.85976 0.91769 0.88620 0.05224 0.18262 0.13000 1.17435 0.81425 0.73134 0.64785 0.77455 0.95661 0.89059 0.02958 0.23155 0.12393 1.17422 0.81435 0.72618 0.67603 0.89980 0.92200 0.89842 0.18069 0.22669 0.18285 1.17447 0.81428 0.79341 0.34500 0.86820 0.85178 0.81791 0.14636 0.12440 0.16641 0.51424 0.30152 0.51125 0.26933 0.51338 0.28181 0.51430 0.29104 0.50332 0.24894 0.51197 0.26957 0.51481 0.26318 0.51421 0.26766 0.51476 0.27234 0.49500 0.18609 0.49940 0.35555 2.2661 1.8226 -0.6633 2.9827 -57.5448 -57.5542 -59.4025 0.7254 1.9533 1.4866 0.6224 0.6130 -1.2354 0.7254 1.9533 1.4866 44.9312 -2.0511 22.2912 25.4913 -18.5248 5.1548 27.5477 -1.6099 0.7767 -5.8932 -2304.1801 -185.1336 -235.0092 107.6099 -27.7852 16.3628 14.9891 -59.2687 13.6723 -450.7704 -466.0235 -66.8153 22.4096 -8.2152 7.7677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:7,5,4,6,8,3,2,1/CRV:5.3,7.1/rA:19SO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.781771 0.000000 2.714255 2.344291 0.000000 5.007963 3.879632 2.522192 0.000000 6.469693 4.967099 3.886284 1.546099 0.000000 4.149109 2.914810 1.476858 1.545505 2.562179 0.000000 7.514485 6.158614 5.092276 2.570790 1.543772 3.943936 0.000000 1.897988 1.253491 1.373652 3.504603 4.827638 2.497459 6.003705 0.000000 5.106970 4.570576 2.770965 1.109876 2.181071 2.186568 2.795259 3.925711 0.000000 4.830259 3.598256 2.764788 1.107074 2.186620 2.173975 2.816338 3.380108 1.780008 0.000000 6.666388 4.735503 4.169727 2.178759 1.108675 2.789088 2.180937 4.875461 3.094277 2.531789 0.000000 6.858264 5.495217 4.161289 2.182120 1.109395 2.783481 2.181375 5.254748 2.540065 3.099714 1.775797 0.000000 4.408253 2.459442 2.083497 2.187042 2.822380 1.103563 4.258640 2.547135 3.102057 2.516002 2.595218 3.147103 0.000000 4.742571 3.751622 2.111953 2.189254 2.793947 1.107944 4.234241 3.257591 2.553533 3.095629 3.114857 2.555566 1.785979 0.000000 8.516596 6.987744 6.023256 3.533994 2.201585 4.758316 1.105152 6.927174 3.814193 3.828044 2.524157 2.529144 4.946696 4.916720 0.000000 7.446327 6.033636 5.261995 2.832775 2.197547 4.270371 1.105946 5.980516 3.149683 2.627153 2.548312 3.107543 4.477712 4.801962 1.786597 0.000000 7.628512 6.656182 5.262910 2.842542 2.199409 4.272296 1.106374 6.302832 2.613664 3.188937 3.108298 2.545950 4.824470 4.461719 1.786568 1.785877 0.000000 2.700289 3.231540 1.021734 2.921055 4.333344 2.160209 5.412111 2.072171 2.766026 3.259370 4.822833 4.494784 3.000357 2.484211 6.383136 5.644981 5.374403 0.000000 1.379708 2.671915 3.630218 5.785269 7.164266 4.903676 8.217827 2.409420 6.076530 5.443091 7.172941 7.652054 4.872781 5.600585 9.182919 8.030914 8.472384 3.893597 0.000000 4.7097821 0.5402592 0.5210418 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= 106 106 106 106 106 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 13403 LenC2= 2571 LenP2D= 8859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 106 106 106 106 106 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -724.429646425596 -724.245707438674 0.183938986922 -724.570724178799 -0.325016740125 -724.600094672674 -0.029370493875 -724.656419438882 -0.056324766208 -724.666031665355 -0.009612226473 -724.666835902408 -0.000804237053 -724.666853721332 -0.000017818924 -724.666854022469 -0.000000301136 -724.666805114217 0.000048908252 -724.666805060411 0.000000053805 -724.666805158408 -0.000000097997 -724.666805238621 -0.000000080213 -724.666805241292 -0.000000002671 -724.666805241340 -0.000000000049 -724.666805241346 -0.000000000006 -724.666805241349 -0.000000000003 -724.666805241 17 7.223464521881e+02 -2.572110935655e+03 6.929341382707e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19642198. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.91533975e-01 7.17064005e-01 -2.60947346e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.016069729 0.020520809 -0.021484653 0.009175055 -0.064286439 0.043761533 0.012093269 -0.006726628 0.010634949 0.000294950 -0.002803431 0.001973580 0.000895040 -0.000091645 0.001992601 -0.006607197 0.001977419 0.001706230 0.006277117 -0.001816657 0.000563254 0.002510342 0.053315589 -0.028157466 0.000476782 0.002896382 0.000162198 -0.000848503 0.000008095 0.002178263 -0.001047376 -0.000209326 -0.000371160 -0.000478704 0.001210250 0.000029509 -0.002934952 0.005705389 -0.007333188 0.000734049 -0.002507140 -0.002113695 0.005812695 -0.000864745 0.002269896 -0.002283714 -0.005140559 -0.002705972 0.000018435 0.005414355 -0.004115360 -0.004344474 0.001721100 -0.002354006 -0.003673083 -0.008322819 0.003363488 0.064286439 0.014326401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.674465611920 -724.674496314419 -0.000030702499 -724.674495060217 0.000001254202 -724.674497016897 -0.000001956680 -724.674442985781 0.000054031116 -724.674443023871 -0.000000038091 -724.674443039410 -0.000000015538 -724.674443080890 -0.000000041480 -724.674443083328 -0.000000002438 -724.674443083509 -0.000000000181 -724.674443083518 -0.000000000010 -724.674443083514 0.000000000004 -724.674443084 12 7.219681982506e+02 -2.558133590617e+03 6.861660116843e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19641395. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.092758 -18.756072 -14.042761 -10.029806 -9.943172 -9.903334 -9.901478 -9.888090 -7.695381 -5.718460 -5.713464 -5.704574 -0.969199 -0.862422 -0.730295 -0.697353 -0.658804 -0.589606 -0.549206 -0.529963 -0.469207 -0.428096 -0.412332 -0.401852 -0.376764 -0.371569 -0.366311 -0.344321 -0.336085 -0.319542 -0.310868 -0.299992 -0.289825 -0.232625 -0.225045 -0.219929 -0.023288 -0.020897 0.019269 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0.03335 -0.13573 -0.07834 -0.03151 0.21575 -0.09568 0.17042 -0.05279 -1.37466 0.02034 -0.04403 -0.36138 -0.61336 0.45700 -1.11783 -0.35295 -0.50256 0.13059 -0.39973 0.35536 -0.14036 -0.06836 -0.01131 0.03330 -0.00572 -0.16655 0.24260 -0.15925 0.06429 0.06203 0.00023 -0.05834 0.34082 -0.23227 0.00991 -0.01287 -0.00441 -0.00573 -0.00219 -0.02230 0.00137 -0.04695 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|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 0.74104 1.22738 0.97706 1.00948 1.07364 0.87924 1.79207 1.79899 1.80544 0.21190 0.21063 0.21040 0.61840 0.71058 0.78228 0.47221 0.69400 0.87231 1.13254 0.85918 0.97741 0.84779 1.24568 1.05499 1.07429 0.41126 0.26097 0.34289 1.15915 0.83124 0.82683 0.67116 0.97682 1.02327 1.11318 0.12355 0.20078 0.36982 1.17432 0.81426 0.72798 0.60107 0.85801 0.91959 0.87612 0.04390 0.18495 0.12739 1.17430 0.81432 0.72445 0.60704 0.85182 0.91726 0.88316 0.05168 0.18029 0.13437 1.17433 0.81426 0.73251 0.64065 0.77543 0.96347 0.89225 0.02566 0.22681 0.12658 1.17426 0.81438 0.72490 0.68659 0.89108 0.91660 0.89321 0.17702 0.22568 0.18487 1.17460 0.81430 0.79006 0.37799 0.84639 0.83347 0.78971 0.15013 0.11415 0.16949 0.51290 0.30541 0.51180 0.27031 0.51328 0.28265 0.51368 0.29410 0.50849 0.24118 0.51350 0.26827 0.51100 0.26964 0.51049 0.27414 0.51068 0.27986 0.49352 0.18606 0.48924 0.36288 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C H H H H H H H H H H H -0.087040 -0.206985 -0.295809 -0.327583 -0.338687 -0.371943 -0.688577 -0.060295 0.181685 0.217897 0.204077 0.192215 0.250326 0.218233 0.219356 0.215373 0.209463 0.320418 0.147876 0.00000 9.21414972e-01 8.10706636e-01 -2.57711933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3420 2.0606 -0.6550 3.1875 -57.8240 -57.7678 -59.7058 0.2159 2.1037 1.5821 0.6085 0.6648 -1.2732 0.2159 2.1037 1.5821 51.3606 -2.3971 21.3227 27.4234 -18.4506 4.2489 28.9255 -1.9571 0.5223 -5.7001 -2410.8664 -192.8191 -229.5800 119.7561 -22.7959 24.9612 19.5760 -56.8968 18.0476 -472.4298 -485.1892 -67.2452 22.3699 -7.2347 10.8805 0 -724.6744431 3.716E-9 7.546E-5 0.4524002,0.4942282,-0.9466284,0.1604898,1.5640742,1.176274 C01 [X(C5H11N1O1S1)] 0.921415 0.8107066 -0.2577119 @ -0.000019925 0.000079323 -0.000075600 -0.000016630 0.000261718 -0.000137977 -0.000036697 0.000068837 -0.000090890 -0.000010596 0.000001348 0.000045689 -0.000004784 -0.000004534 -0.000031537 0.000097818 -0.000033096 0.000002853 -0.000064978 0.000013720 0.000031816 0.000069763 -0.000363419 0.000217387 0.000003215 0.000008059 -0.000019750 -0.000006617 -0.000019737 -0.000007691 -0.000003813 -0.000007658 0.000014606 0.000005882 0.000009590 0.000004373 0.000006169 0.000006674 0.000014710 -0.000008658 0.000012634 -0.000014073 0.000001739 -0.000006318 0.000026353 -0.000005205 -0.000027763 0.000000694 0.000006349 0.000003157 -0.000007904 0.000017828 0.000021670 0.000018548 -0.000030863 -0.000024204 0.000008393 122.1246 AuxInfo=1/0/N:7,5,4,6,8,3,2,1/CRV:5.3,7.1/rA:19SO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000232820 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.1246 0 1 AuxInfo=1/0/N:7,5,4,6,8,3,2,1/CRV:5.3,7.1/rA:19SO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15816.inp" -scrdir="/scratch/" chk=000232820-Freq.chk nprocshared=4 mem=3GB #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 000232820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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 (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| 0.000377 0.000085 0.113035 0.038879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.424269e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 425.3249453184 110 248 110 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:7,5,4,6,8,3,2,1/CRV:5.3,7.1/rA:19SO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.781771 0.000000 2.714255 2.344291 0.000000 5.007962 3.879632 2.522193 0.000000 6.469693 4.967099 3.886284 1.546099 0.000000 4.149108 2.914810 1.476859 1.545505 2.562179 0.000000 7.514484 6.158614 5.092277 2.570790 1.543772 3.943936 0.000000 1.897988 1.253491 1.373652 3.504602 4.827638 2.497459 6.003705 0.000000 5.106969 4.570576 2.770965 1.109876 2.181071 2.186568 2.795259 3.925710 0.000000 4.830259 3.598255 2.764789 1.107074 2.186621 2.173975 2.816338 3.380107 1.780009 0.000000 6.666387 4.735503 4.169727 2.178759 1.108676 2.789087 2.180938 4.875460 3.094277 2.531789 0.000000 6.858264 5.495217 4.161289 2.182119 1.109395 2.783481 2.181374 5.254747 2.540064 3.099714 1.775796 0.000000 4.408252 2.459442 2.083497 2.187041 2.822380 1.103561 4.258640 2.547135 3.102056 2.516002 2.595218 3.147102 0.000000 4.742571 3.751622 2.111953 2.189255 2.793947 1.107944 4.234241 3.257591 2.553533 3.095629 3.114857 2.555567 1.785978 0.000000 8.516596 6.987744 6.023256 3.533994 2.201585 4.758316 1.105152 6.927173 3.814193 3.828044 2.524157 2.529143 4.946696 4.916720 0.000000 7.446327 6.033636 5.261996 2.832775 2.197548 4.270372 1.105947 5.980516 3.149684 2.627153 2.548312 3.107542 4.477712 4.801962 1.786597 0.000000 7.628511 6.656182 5.262910 2.842542 2.199409 4.272296 1.106374 6.302832 2.613664 3.188937 3.108298 2.545950 4.824470 4.461719 1.786569 1.785877 0.000000 2.700289 3.231540 1.021733 2.921055 4.333343 2.160209 5.412111 2.072171 2.766026 3.259370 4.822832 4.494784 3.000357 2.484210 6.383136 5.644981 5.374402 0.000000 1.379709 2.671915 3.630219 5.785269 7.164267 4.903676 8.217828 2.409420 6.076531 5.443091 7.172941 7.652055 4.872781 5.600585 9.182920 8.030914 8.472385 3.893598 0.000000 C5H11NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:7,5,4,6,8,3,2,1/CRV:5.3,7.1/rA:19SO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; 4.7097820 0.5402592 0.5210419 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= 2775 NPrTT= 13403 LenC2= 2571 LenP2D= 8859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 106 107 107 107 107 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -724.437682347965 -724.115256822981 0.322425524984 -724.506101780171 -0.390844957190 -724.661422736230 -0.155320956058 -724.667714887638 -0.006292151409 -724.673989587999 -0.006274700361 -724.674356408493 -0.000366820494 -724.674392259656 -0.000035851163 -724.674394167691 -0.000001908035 -724.674395714277 -0.000001546586 -724.674447982511 -0.000052268234 -724.674448028724 -0.000000046213 -724.674447961510 0.000000067214 -724.674448050299 -0.000000088789 -724.674448053381 -0.000000003081 -724.674448053426 -0.000000000045 -724.674448053428 -0.000000000002 -724.674448053 17 7.219682492113e+02 -2.558133636750e+03 6.861659941664e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19641579. IVT= 56392 IEndB= 56392 NGot= 402653184 MDV= 383958228 LenX= 383958228 LenY= 383945687 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19633754. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.44D-15 1.67D-09 XBig12= 1.19D+02 6.09D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.44D-15 1.67D-09 XBig12= 6.01D+01 2.35D+00. 57 vectors produced by pass 2 Test12= 4.44D-15 1.67D-09 XBig12= 1.95D-01 8.36D-02. 57 vectors produced by pass 3 Test12= 4.44D-15 1.67D-09 XBig12= 1.16D-04 1.66D-03. 28 vectors produced by pass 4 Test12= 4.44D-15 1.67D-09 XBig12= 1.25D-08 1.11D-05. 3 vectors produced by pass 5 Test12= 4.44D-15 1.67D-09 XBig12= 5.17D-13 1.24D-07. 1 vectors produced by pass 6 Test12= 4.44D-15 1.67D-09 XBig12= 1.01D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 260 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.609 -4.481 75.409 -8.896 -4.940 58.696 153.754 -13.428 156.715 -20.166 -21.029 94.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.800S 2017-12-15T07:55:25.000+01:00 -88.09276 -18.75607 -14.04277 -10.02981 -9.94317 -9.90333 -9.90147 -9.88809 -7.69538 -5.71846 -5.71346 -5.70458 -0.96920 -0.86242 -0.73029 -0.69735 -0.65880 -0.58961 -0.54921 -0.52996 -0.46921 -0.42809 -0.41233 -0.40185 -0.37676 -0.37157 -0.36631 -0.34432 -0.33609 -0.31954 -0.31087 -0.29999 -0.28982 -0.23263 -0.22505 -0.21993 -0.02328 -0.02090 0.01927 0.05965 0.08069 0.08610 0.11983 0.12198 0.14360 0.15162 0.15629 0.16650 0.17416 0.17908 0.19056 0.21513 0.21717 0.22889 0.25134 0.26262 0.26738 0.28506 0.29450 0.31966 0.32872 0.33593 0.36456 0.39589 0.40907 0.41768 0.42764 0.46787 0.48292 0.50496 0.51369 0.54830 0.54920 0.60733 0.61856 0.65209 0.70273 0.74416 0.76642 0.80778 0.82887 0.85429 0.87778 0.93219 0.94555 0.99056 0.99940 1.01165 1.03496 1.07629 1.09720 1.12934 1.14028 1.16658 1.21720 1.31079 1.45735 1.62480 5.09056 5.11828 5.15065 7.31072 22.36592 22.48341 22.57584 22.63153 22.65308 31.44372 41.51500 191.54392 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C H H H H H H H H H H H -0.087086 -0.206999 -0.295850 -0.327592 -0.338639 -0.371935 -0.688554 -0.060207 0.181676 0.217907 0.204062 0.192203 0.250315 0.218230 0.219346 0.215362 0.209452 0.320430 0.147878 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O N C C C C C 0.060792 -0.206999 0.024580 0.071991 0.057627 0.096609 -0.044393 -0.060207 0.00000 -8.93459646e-01 -7.67785978e-01 4.29974692e-01 1.11609092e+02 -4.48149725e+00 7.54087839e+01 -8.89637946e+00 -4.94000401e+00 5.86958166e+01 -5.7759 -1.1804 -0.0024 0.0016 0.0024 5.8016 18.9647 54.2263 64.5715 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7516 54.1651 64.4827 100.6981 179.6464 211.2784 215.3130 237.9978 274.6597 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