Gaussian 09 GINC-KIMIK2034 CBGUSER 000086955 EM64L-G09RevD.01 16-Jun-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 203.22166099999993 0 1 AuxInfo=1/0/N:10,7,8,9,6,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.2,4.2,6.1,7.4/rA:19SSSP4O1CCCC2C2HHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s6;s9;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14404.inp" -scrdir="/scratch/" chk=000086955.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 000086955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 32 31 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 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 0 0 0 1 0 0 0 0 0 0 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 2 3 3 4 6 6 6 7 7 7 8 8 8 9 10 4 6 4 7 4 8 5 9 11 12 13 14 15 16 17 18 10 19 2.1053 1.8032 2.1053 1.8037 2.1052 1.8036 1.5082 1.4648 1.0941 1.094 1.0928 1.0925 1.0928 1.0928 1.0929 1.0926 1.2006 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 1 1 1 2 2 3 1 1 1 9 9 11 2 2 2 13 13 14 3 3 3 16 16 17 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 8 2 3 5 3 5 5 9 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 106.4446 105.8416 105.8419 110.1343 110.1351 109.2013 109.0143 109.1637 109.171 112.0394 108.7145 108.7148 109.8673 109.8715 107.5149 109.997 110.1723 109.6743 109.1634 108.9509 108.8554 109.9998 109.6795 110.1759 108.9463 109.1561 108.8556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 6 9 6 9 9 10 9 10 10 19 10 19 14 14 14 14 -1 -1 -2 -2 180.1287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.995 179.571 180.0105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 6 6 6 4 4 4 7 7 7 4 4 4 8 8 8 4 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 4 4 4 7 7 7 4 4 4 8 8 8 2 3 5 9 11 12 1 3 5 13 14 15 1 2 5 16 17 18 60.1405 -60.1258 -179.9974 -179.9993 -58.3821 58.3781 59.8846 -179.1752 -60.0003 57.1376 -63.2498 176.9483 -59.8947 179.1656 59.9953 -57.1393 -176.9492 63.2433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 114 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= 4465 NPrTT= 20333 LenC2= 3979 LenP2D= 11667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.09D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00322 0.00329 0.00699 0.00714 0.01012 0.01719 0.03281 0.05441 0.07703 0.08427 0.08811 0.09887 0.09948 0.10419 0.10499 0.10515 0.10825 0.11773 0.11881 0.13504 0.16000 0.16000 0.16005 0.16024 0.16040 0.16214 0.16551 0.18702 0.20722 0.22807 0.24269 0.24823 0.24901 0.25008 0.25610 0.25859 0.25863 0.26748 0.34359 0.34397 0.34486 0.34488 0.34496 0.34525 0.34649 0.35140 0.36458 0.37938 0.69926 1.08225 RFO step: Lambda=-9.25417581D-08. 1 2 3 0.00199620 0.00000217 0.00000000 0.00000118 0.00000006 0.00000006 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 4.38183 3.64149 4.36547 3.57944 4.36561 3.57946 3.01917 2.75537 2.08542 2.08565 2.07737 2.07924 2.08107 2.07738 2.08106 2.07922 2.33068 2.03161 1.69122 1.67021 1.67029 1.85755 1.85748 1.91989 1.72634 2.04115 2.04127 1.90130 1.87045 1.87022 1.95424 1.95443 1.90936 1.91305 1.92332 1.83869 1.93730 1.92508 1.92402 1.91302 1.83871 1.92329 1.92501 1.93731 1.92409 3.14419 3.14329 3.13426 3.13448 0.91287 -0.91610 3.13992 3.13874 -1.02683 1.02104 1.34644 -3.01409 -0.80669 1.01714 -1.11984 3.08823 -1.34578 3.01469 0.80737 -1.01747 -3.08849 1.11949 0.00005 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00016 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00009 0.00009 0.00012 0.00001 0.00011 -0.00001 -0.00009 -0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00003 0.00003 0.00005 0.00000 0.00005 -0.00003 -0.00004 -0.00002 0.00001 0.00000 -0.00007 0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00005 -0.00001 0.00004 0.00003 -0.00001 -0.00043 -0.00006 0.00005 0.00100 0.00108 0.00109 0.00109 0.00029 0.00033 0.00033 0.00006 0.00006 -0.00002 0.00022 0.00019 0.00023 0.00032 0.00027 0.00037 -0.00001 -0.00003 0.00002 0.00025 -0.00023 0.00004 -0.00001 0.00000 0.00000 0.00023 -0.00001 0.00008 -0.00015 0.00001 -0.00006 -0.00007 0.00000 -0.00007 -0.00003 0.00002 0.00003 0.00006 -0.00015 -0.00016 -0.00009 -0.00014 0.00005 0.00039 -0.00010 -0.00010 0.00001 -0.00006 0.00009 0.00003 -0.00011 0.00004 -0.00010 -0.00014 0.00016 0.00002 -0.00006 0.00012 -0.00007 0.00014 -0.00009 -0.00004 0.00002 0.00005 0.00049 0.00025 0.00008 -0.00015 0.00088 0.00053 0.00072 0.00104 0.00104 0.00110 0.00084 0.00081 0.00092 -0.00090 -0.00077 -0.00093 -0.00055 -0.00056 -0.00067 0.00075 0.00076 0.00066 0.00034 -0.00014 0.00016 0.00001 0.00011 -0.00001 0.00014 -0.00002 0.00004 -0.00010 0.00000 -0.00005 -0.00006 0.00000 -0.00006 -0.00002 -0.00001 0.00001 0.00001 -0.00011 -0.00014 -0.00004 -0.00014 0.00010 0.00036 -0.00015 -0.00012 0.00001 -0.00006 0.00003 0.00006 -0.00012 0.00007 -0.00010 -0.00012 0.00012 0.00003 -0.00003 0.00010 -0.00007 0.00009 -0.00011 -0.00001 0.00005 0.00005 0.00006 0.00020 0.00013 0.00084 0.00196 0.00163 0.00181 0.00132 0.00136 0.00144 0.00089 0.00086 0.00090 -0.00068 -0.00058 -0.00070 -0.00023 -0.00028 -0.00030 0.00074 0.00073 0.00068 4.38217 3.64135 4.36563 3.57944 4.36572 3.57945 3.01931 2.75535 2.08545 2.08555 2.07737 2.07920 2.08101 2.07737 2.08100 2.07919 2.33067 2.03162 1.69123 1.67010 1.67015 1.85750 1.85734 1.91999 1.72670 2.04100 2.04115 1.90132 1.87039 1.87025 1.95430 1.95431 1.90943 1.91295 1.92321 1.83881 1.93733 1.92504 1.92411 1.91295 1.83881 1.92319 1.92501 1.93736 1.92414 3.14426 3.14349 3.13439 3.13532 0.91483 -0.91447 -3.14145 3.14006 -1.02547 1.02248 1.34733 -3.01322 -0.80579 1.01646 -1.12042 3.08753 -1.34602 3.01440 0.80707 -1.01673 -3.08776 1.12017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000027 0.006950 0.001996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.672146e-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 2 3 3 4 6 6 6 7 7 7 8 8 8 9 10 4 6 4 7 4 8 5 9 11 12 13 14 15 16 17 18 10 19 2.3188 1.927 2.3101 1.8942 2.3102 1.8942 1.5977 1.4581 1.1036 1.1037 1.0993 1.1003 1.1013 1.0993 1.1013 1.1003 1.2333 1.0751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 1 1 1 2 2 3 1 1 1 9 9 11 2 2 2 13 13 14 3 3 3 16 16 17 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 8 2 3 5 3 5 5 9 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 96.9 95.6962 95.7004 106.4295 106.4256 110.0018 98.9119 116.949 116.9562 108.9367 107.1686 107.1558 111.9695 111.9804 109.3983 109.6095 110.1982 105.3491 110.9993 110.2987 110.238 109.6081 105.3505 110.1967 110.2952 110.9998 110.2425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 6 9 6 9 10 9 10 19 10 14 14 14 -1 -1 -2 180.1491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0974 179.5798 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 6 6 6 4 4 4 7 7 7 4 4 4 8 8 8 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 4 4 4 7 7 7 4 4 4 8 8 2 3 5 9 11 12 1 3 5 13 14 15 1 2 5 16 17 52.3035 -52.4887 -180.0957 179.8368 -58.8333 58.5013 77.1452 -172.6944 -46.2197 58.2777 -64.1624 176.9428 -77.1077 172.7288 46.259 -58.2966 -176.9576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.22166099999993 AuxInfo=1/0/N:10,7,8,9,6,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.2,4.2,6.1,7.4/rA:19SSSP4O1CCCC2C2HHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s6;s9;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.451897 0.000000 3.451847 3.428100 0.000000 2.105269 2.105267 2.105185 0.000000 2.965687 2.965020 2.965078 1.508182 0.000000 1.803169 3.827834 3.827610 3.135742 4.430433 0.000000 3.809704 1.803675 4.965885 3.123861 3.483291 4.447392 0.000000 3.809781 4.965869 1.803630 3.123766 3.483301 4.447251 6.244500 0.000000 2.716486 5.172056 5.171890 4.483186 5.634521 1.464797 5.500129 5.500092 0.000000 3.739877 6.314373 6.314401 5.633349 6.702371 2.665432 6.484837 6.485148 1.200647 0.000000 2.390513 3.276892 4.097099 3.243541 4.614694 1.094127 3.851111 5.084286 2.105246 3.205585 0.000000 2.390453 4.097333 3.276662 3.243483 4.614620 1.094035 5.084405 3.850908 2.105228 3.205755 1.764800 0.000000 4.066253 2.407408 5.173619 3.236241 3.092076 5.072892 1.092820 6.276411 6.116317 7.086003 4.654349 5.697203 0.000000 3.321914 2.409504 5.225357 3.297635 3.804611 3.874597 1.092460 6.352576 4.721086 5.609951 3.303257 4.688176 1.780878 0.000000 4.820815 2.403052 5.792190 4.106701 4.480876 5.236136 1.092800 7.196364 6.236075 7.176513 4.481623 5.863747 1.778804 1.777452 0.000000 4.066441 5.173611 2.407392 3.236211 3.092154 5.072860 6.276472 1.092802 6.116388 7.086393 5.697206 4.654212 6.117300 6.444859 7.261350 0.000000 4.820953 5.792286 2.403141 4.106719 4.481008 5.236017 7.196481 1.092885 6.236043 7.176872 5.863644 4.481449 7.261423 7.346579 8.102200 1.778806 0.000000 3.321957 5.225457 2.409579 3.297569 3.804551 3.874506 6.352593 1.092556 4.721076 5.610324 4.688156 3.303144 6.444754 6.271400 7.346513 1.780861 1.777601 0.000000 4.718075 7.343236 7.343399 6.668474 7.682435 3.730454 7.411755 7.412322 2.265673 1.065026 4.227588 4.227854 7.998722 6.483020 8.068686 7.999352 8.069345 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-0.00023 -0.16686 0.00019 0.69060 0.08389 1.85628 -0.63681 0.00055 -1.50479 1.25780 -0.07617 0.00042 0.14375 -0.14737 -0.00038 -0.00020 -0.00048 -0.24568 -3.41295 -0.02448 -0.04003 -0.00004 -0.00278 0.05014 -0.00003 0.00802 0.08520 -0.00005 -0.04426 0.00001 -0.00001 -0.04466 -0.01346 0.01944 0.00002 -0.05601 -0.14757 0.00112 0.00000 0.13603 -0.11917 0.00263 -0.00104 0.00478 0.00001 -0.01094 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 0.74109 1.22727 0.97833 1.00812 1.06992 0.89858 1.78969 1.81088 1.79593 0.21144 0.20892 0.21149 0.59750 0.85933 0.66576 0.35717 0.92667 0.55305 0.74106 1.22734 0.97746 1.00878 1.07591 0.85224 1.80963 1.78899 1.79856 0.20936 0.21164 0.21072 0.84033 0.58918 0.70247 0.93090 0.31631 0.63748 0.74106 1.22734 0.97746 1.00878 1.07591 0.85223 1.80963 1.78899 1.79856 0.20935 0.21164 0.21072 0.84035 0.58920 0.70247 0.93090 0.31628 0.63744 0.74233 1.22717 0.95490 1.02522 1.00163 0.62951 1.83241 1.83124 1.83268 0.16339 0.16321 0.16332 0.60695 0.60388 0.60782 0.41692 0.53623 0.30381 1.13261 0.85913 0.95598 1.00844 1.07343 1.18998 1.09872 0.38654 0.48099 0.37298 1.17414 0.81425 0.71522 0.82592 0.85147 0.99273 0.88759 0.10478 0.30891 0.13409 1.17418 0.81438 0.72659 0.82027 0.97628 0.84610 0.91922 0.23612 0.14981 0.18397 1.17418 0.81438 0.72658 0.82029 0.97626 0.84609 0.91921 0.23615 0.14982 0.18396 1.17451 0.81402 0.75456 0.21771 0.93306 0.80537 0.82557 -0.12253 0.15085 0.15930 1.17452 0.81407 0.73946 0.55077 0.97772 0.80627 0.79062 0.15221 0.22605 0.21288 0.50558 0.18832 0.50562 0.18825 0.50602 0.19055 0.50817 0.21319 0.50420 0.20961 0.50603 0.19052 0.50416 0.20966 0.50813 0.21325 0.50280 0.21682 3.1377 0.0003 -1.3188 3.4036 -93.7436 -71.5647 -99.2321 -0.0046 1.6663 0.0000 -5.5635 16.6154 -11.0520 -0.0046 1.6663 0.0000 185.6665 0.0028 19.7190 -0.8375 -0.0062 11.8485 43.7619 0.0011 10.6159 -0.0015 -1870.0549 -1162.7833 -450.3034 -0.0898 11.0838 -0.0141 0.0028 -76.3534 -0.0012 -581.9834 -476.1960 -319.1155 -0.0062 -36.1061 -0.0008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.22166099999993 AuxInfo=1/0/N:10,9,6,1;7,2;8,3;5,4/CRV:1.2,2.2,4.1;2*2.1;1.1,2.1/rA:19S1S1S1P1O1CCCC2C2HHHHHHHHH/rB:;;;s4;s1;s2;s3;s6;s9;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.707203 0.000000 3.707168 3.510990 0.000000 2.318766 2.310108 2.310183 0.000000 3.234746 3.351789 3.351978 1.597674 0.000000 1.926991 3.694430 3.697288 3.188037 4.609512 0.000000 4.071991 1.894156 5.044953 3.129382 3.499808 4.603117 0.000000 4.071403 5.045072 1.894169 3.129553 3.500546 4.606480 6.227389 0.000000 2.768199 5.026423 5.026083 4.552627 5.855086 1.458080 5.709035 5.707652 0.000000 3.788002 6.197415 6.195502 5.744511 6.976017 2.691412 6.750963 6.746926 1.233343 0.000000 2.487282 2.986138 3.908687 3.210311 4.690857 1.103555 3.916929 5.159324 2.132553 3.267549 0.000000 2.487182 3.898766 2.985293 3.206401 4.688669 1.103677 5.150810 3.920640 2.132780 3.267817 1.801386 0.000000 4.426471 2.488756 5.172764 3.172548 3.024512 5.286875 1.099296 6.138795 6.449179 7.515111 4.748577 5.750662 0.000000 3.514166 2.497522 5.325990 3.247770 3.672607 4.164031 1.100288 6.360716 5.081038 6.027457 3.561434 4.901150 1.812727 0.000000 5.039046 2.429996 5.861527 4.137526 4.545773 5.320513 1.101253 7.188880 6.351401 7.337999 4.480390 5.885264 1.805868 1.806015 0.000000 4.426041 5.173253 2.488753 3.172921 3.025493 5.289743 6.139033 1.099300 6.448096 7.511742 5.758228 4.751286 5.857641 6.340727 7.122754 0.000000 5.038408 5.861668 2.430027 4.137700 4.546524 5.324277 7.188890 1.101251 6.349754 7.333132 5.894763 4.484829 7.122517 7.371405 8.104088 1.805832 0.000000 3.513220 5.325710 2.497504 3.247693 3.673207 4.167465 6.360468 1.100273 5.079169 6.022611 4.908438 3.567188 6.340321 6.302242 7.371143 1.812724 1.806051 0.000000 4.761952 7.234857 7.232204 6.796457 7.981811 3.766470 7.705990 7.700608 2.308417 1.075080 4.300652 4.301108 8.482311 6.927417 8.252476 8.477736 8.245900 6.921109 0.000000 0.7408520 0.5257367 0.3940040 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= 143 143 144 144 144 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 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= 4465 NPrTT= 20333 LenC2= 3946 LenP2D= 11505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.18D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1805.33476549993 -1804.09556972316 1.239195776773 -1805.20082802249 -1.105258299336 -1805.75793447590 -0.557106453407 -1805.75831239150 -0.000377915596 -1805.76283478953 -0.004522398039 -1805.76654406193 -0.003709272394 -1805.76685588018 -0.000311818253 -1805.76687932697 -0.000023446790 -1805.76688659129 -0.000007264321 -1805.76714141807 -0.000254826777 -1805.76714149816 -0.000000080091 -1805.76714124617 0.000000251991 -1805.76714160987 -0.000000363701 -1805.76714164126 -0.000000031386 -1805.76714164175 -0.000000000497 -1805.76714164179 -0.000000000031 -1805.76714164184 -0.000000000051 -1805.76714164183 0.000000000004 -1805.76714164 19 1.801539975515e+03 -6.154935554516e+03 1.609920238025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23445753e+00 1.18215499e-04 -5.18845339e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 15 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.030096520 -0.000003569 0.058130642 -0.011804559 -0.016855587 -0.075041520 -0.011804853 0.016866726 -0.075061891 0.017502888 -0.000021110 -0.012929471 -0.057192319 -0.000000306 0.084546364 0.020473525 -0.000037140 -0.028644889 0.007001376 -0.008851612 0.028473083 0.007050345 0.008918667 0.028480154 -0.064466228 0.000002381 -0.014426086 0.055935558 -0.000011648 0.014994033 -0.000169438 -0.005397133 -0.005523056 -0.000180956 0.005445732 -0.005555056 -0.002905432 -0.001104282 0.004968050 0.005776812 -0.002370843 0.003447633 -0.002488814 -0.000249181 -0.007986134 -0.002919721 0.001098663 0.004976407 -0.002471740 0.000198177 -0.007964081 0.005720319 0.002370364 0.003419703 0.006846718 0.000001702 0.001696113 0.084546364 0.026024770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1805.82867767001 -1805.82868797336 -0.000010303350 -1805.82868463659 0.000003336770 -1805.82868825540 -0.000003618811 -1805.82868835931 -0.000000103909 -1805.82868836925 -0.000000009937 -1805.82868836974 -0.000000000496 -1805.82868836984 -0.000000000097 -1805.82868836984 -0.000000000004 -1805.82868836985 -0.000000000002 -1805.82868837 10 1.800027516119e+03 -6.071253147277e+03 1.569177803193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 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 V V V V V V -88.116039 -88.116030 -88.114855 -76.480528 -18.773753 -9.968983 -9.939270 -9.939252 -9.935838 -9.922679 -7.715937 -7.715926 -7.714446 -6.453894 -5.739211 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1.200412 1.297849 1.420371 4.583660 4.702500 4.723720 5.077488 5.087144 5.089520 5.113508 5.121516 5.138632 5.140375 5.188602 5.216438 6.240443 7.295064 7.295341 7.316216 22.333923 22.513785 22.520706 22.607800 22.736288 41.432949 166.607418 191.516108 191.516777 191.543905 121.096341 121.096343 121.096307 106.131794 29.119636 15.957072 15.956768 15.956796 15.953570 15.955892 18.394039 18.394032 18.394441 15.603380 17.454452 17.454844 17.454891 17.460726 17.460861 17.460959 17.475156 17.475159 17.475552 14.667929 14.672019 14.671206 2.758838 1.722683 1.906193 1.852736 1.975049 1.777404 1.989880 1.980241 2.517884 1.301892 1.291781 1.044522 1.115538 1.419245 1.064908 0.998218 1.223072 2.050425 1.603705 1.911521 1.818607 1.967123 1.481774 1.308902 2.076598 2.026405 1.835643 1.788837 1.913967 2.786650 2.485910 2.141644 2.274915 1.847932 1.350848 2.171041 1.931967 1.616854 1.433228 1.175040 1.188315 1.259852 1.006943 1.095290 0.963339 1.214605 1.189192 1.512329 1.470991 1.289124 1.413137 1.327499 1.358900 1.293168 1.453097 1.275772 1.441717 1.360156 1.537087 1.335000 2.593245 1.656316 2.326317 2.223310 2.813836 2.561207 2.545749 2.589992 2.372839 2.737160 2.259988 2.635386 2.651181 2.689081 2.481853 2.578862 2.968739 2.651722 2.772758 2.763413 2.664320 2.971545 2.670562 3.491640 3.124047 2.978355 3.153235 3.158481 2.870129 2.658767 2.599857 2.580679 2.581171 2.606407 2.712002 2.623470 3.490979 5.003540 11.516195 11.485907 11.565047 13.875499 13.835259 13.831633 13.840295 13.840409 13.874067 13.834288 13.831338 13.863582 25.442015 29.666975 29.661038 29.674616 57.374042 57.392289 57.391829 57.382063 57.436621 105.852439 431.424713 495.075244 495.077146 495.107263 1.800027516119D+03 PT912S 2017-06-16T17:49:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S S P O C C C C C H H H H H H H H H 0.088866 0.071656 0.071684 0.357395 -0.558802 -0.809109 -0.846917 -0.846911 0.287583 -0.444566 0.306106 0.306134 0.303432 0.278645 0.286189 0.303448 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1.06634 1.08104 1.12565 1.20041 1.29785 1.42037 4.58366 4.70250 4.72372 5.07749 5.08714 5.08952 5.11351 5.12152 5.13863 5.14037 5.18860 5.21644 6.24044 7.29506 7.29534 7.31622 22.33392 22.51379 22.52071 22.60780 22.73629 41.43295 166.60742 191.51611 191.51678 191.54391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 0.74117 1.22716 0.97987 1.00758 1.08553 0.92037 1.78783 1.81118 1.79269 0.21323 0.20978 0.21265 0.54773 0.85193 0.61297 0.46019 0.98083 0.53245 0.74113 1.22722 0.97921 1.00795 1.08474 0.89229 1.81107 1.78859 1.79296 0.20964 0.21300 0.21264 0.85185 0.56190 0.61338 0.98907 0.41910 0.59774 0.74113 1.22722 0.97921 1.00795 1.08475 0.89225 1.81108 1.78859 1.79296 0.20964 0.21300 0.21264 0.85186 0.56184 0.61339 0.98923 0.41909 0.59767 0.74244 1.22700 0.95788 1.02460 0.99628 0.70310 1.82923 1.82840 1.82907 0.16574 0.16609 0.16520 0.54026 0.53036 0.54608 0.39503 0.53509 0.32176 1.13279 0.85901 0.97142 1.02049 1.07667 1.15589 1.04929 0.41286 0.48603 0.39600 1.17428 0.81423 0.71683 0.82850 0.84688 0.99014 0.82962 0.11373 0.29366 0.14224 1.17429 0.81439 0.72441 0.82604 0.96990 0.84208 0.87468 0.25000 0.17711 0.17135 1.17429 0.81439 0.72441 0.82604 0.96994 0.84212 0.87460 0.24997 0.17712 0.17132 1.17454 0.81406 0.75831 0.24799 0.93099 0.79574 0.81050 -0.13247 0.15741 0.17961 1.17455 0.81412 0.74309 0.55794 0.96980 0.80145 0.77128 0.14655 0.23896 0.21969 0.49960 0.19275 0.49953 0.19288 0.50369 0.19779 0.50474 0.21487 0.50365 0.22305 0.50370 0.19783 0.50365 0.22305 0.50473 0.21482 0.49757 0.22322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S S P O C C C C C H H H H H H H H H 0.024862 0.006515 0.006497 0.496385 -0.560450 -0.750119 -0.824241 -0.824202 0.263322 -0.437438 0.307650 0.307581 0.298516 0.280398 0.273299 0.298470 0.273301 0.280449 0.279206 0.00000 7.41267901e-01 -1.01655112e-03 -3.93264389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8841 -0.0026 -0.9996 2.1329 -90.5308 -74.4349 -99.2246 0.0082 1.2565 0.0109 -2.4673 13.6285 -11.1612 0.0082 1.2565 0.0109 145.1761 -0.0649 18.2000 -14.8308 0.0577 8.3106 29.2812 -0.0125 9.1114 0.0058 -1775.1870 -1228.7968 -570.8771 0.5156 5.9264 -0.3057 -0.0451 -48.8133 -0.1012 -588.4937 -512.5001 -341.0872 0.0506 -22.7455 -0.0936 0 -1805.8286884 5.526E-9 3.691E-5 -1.8344047,10.1324668,-8.2980621,0.0061275,0.9341876,0.0080731 C01 [X(C5H9O1P1S3)] 0.7412679 -0.0010166 -0.3932644 @ 0.000049127 -0.000009424 -0.000021819 -0.000000059 -0.000008063 -0.000006228 0.000008470 -0.000004954 0.000002116 0.000070360 0.000007986 -0.000144376 -0.000110593 0.000003767 0.000122004 -0.000009294 0.000034119 0.000021925 0.000006706 -0.000077786 0.000024135 -0.000006939 0.000063383 0.000023641 0.000014617 0.000019283 -0.000012407 -0.000027563 -0.000016701 -0.000017974 -0.000011071 -0.000005708 0.000006217 0.000029956 -0.000019660 0.000026997 -0.000000022 0.000010420 -0.000012186 -0.000011332 0.000019192 -0.000019146 -0.000005400 0.000026851 0.000015342 0.000001716 -0.000011508 -0.000013166 0.000002077 -0.000026998 0.000012759 -0.000000737 -0.000013818 -0.000019938 -0.000000018 0.000009618 0.000012103 203.22166099999993 AuxInfo=1/0/N:10,9,6,1;7,2;8,3;5,4/CRV:1.2,2.2,4.1;2*2.1;1.1,2.1/rA:19S1S1S1P1O1CCCC2C2HHHHHHHHH/rB:;;;s4;s1;s2;s3;s6;s9;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000086955 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9OPS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.22166099999993 0 1 AuxInfo=1/0/N:10,9,6,1;7,2;8,3;5,4/CRV:1.2,2.2,4.1;2*2.1;1.1,2.1/rA:19S1S1S1P1O1CCCC2C2HHHHHHHHH/rB:;;;s4;s1;s2;s3;s6;s9;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20700.inp" -scrdir="/scratch/" chk=000086955-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 000086955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 32 31 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 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 0 0 0 1 0 0 0 0 0 0 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| 0.000125 0.000037 0.025778 0.009742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.2191120806 150 324 150 55 55 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 0 203.22166099999993 AuxInfo=1/0/N:10,9,6,1;7,2;8,3;5,4/CRV:1.2,2.2,4.1;2*2.1;1.1,2.1/rA:19S1S1S1P1O1CCCC2C2HHHHHHHHH/rB:;;;s4;s1;s2;s3;s6;s9;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.707203 0.000000 3.707168 3.510990 0.000000 2.318766 2.310107 2.310183 0.000000 3.234746 3.351789 3.351978 1.597674 0.000000 1.926992 3.694430 3.697288 3.188037 4.609512 0.000000 4.071991 1.894156 5.044953 3.129381 3.499808 4.603117 0.000000 4.071403 5.045072 1.894169 3.129553 3.500545 4.606480 6.227388 0.000000 2.768200 5.026424 5.026083 4.552627 5.855087 1.458081 5.709035 5.707652 0.000000 3.788002 6.197416 6.195502 5.744511 6.976017 2.691412 6.750963 6.746925 1.233343 0.000000 2.487283 2.986139 3.908687 3.210311 4.690858 1.103555 3.916930 5.159323 2.132553 3.267549 0.000000 2.487183 3.898767 2.985293 3.206401 4.688669 1.103677 5.150810 3.920639 2.132780 3.267817 1.801386 0.000000 4.426470 2.488756 5.172765 3.172548 3.024512 5.286875 1.099295 6.138795 6.449179 7.515111 4.748578 5.750663 0.000000 3.514166 2.497523 5.325991 3.247770 3.672608 4.164032 1.100287 6.360716 5.081039 6.027457 3.561435 4.901151 1.812726 0.000000 5.039046 2.429996 5.861527 4.137526 4.545774 5.320513 1.101254 7.188880 6.351402 7.337999 4.480391 5.885265 1.805868 1.806015 0.000000 4.426041 5.173253 2.488753 3.172921 3.025492 5.289743 6.139032 1.099301 6.448096 7.511742 5.758228 4.751286 5.857641 6.340727 7.122754 0.000000 5.038408 5.861668 2.430027 4.137700 4.546524 5.324277 7.188889 1.101251 6.349754 7.333132 5.894763 4.484829 7.122516 7.371405 8.104087 1.805832 0.000000 3.513220 5.325710 2.497503 3.247694 3.673206 4.167465 6.360467 1.100272 5.079169 6.022611 4.908438 3.567188 6.340321 6.302242 7.371142 1.812724 1.806051 0.000000 4.761952 7.234858 7.232204 6.796457 7.981812 3.766470 7.705990 7.700608 2.308417 1.075080 4.300652 4.301108 8.482311 6.927418 8.252476 8.477736 8.245900 6.921109 0.000000 C5H9OPS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.22166099999993 AuxInfo=1/0/N:10,9,6,1;7,2;8,3;5,4/CRV:1.2,2.2,4.1;2*2.1;1.1,2.1/rA:19S1S1S1P1O1CCCC2C2HHHHHHHHH/rB:;;;s4;s1;s2;s3;s6;s9;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.7408520 0.5257367 0.3940040 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= 4465 NPrTT= 20333 LenC2= 3946 LenP2D= 11505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.18D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 144 144 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1805.39845076088 -1805.33200475751 0.066446003374 -1805.53902068102 -0.207015923515 -1802.98644302922 2.552577651808 -1805.63785858240 -2.651415553184 -1805.78056599698 -0.142707414577 -1805.81676867409 -0.036202677112 -1805.82784717471 -0.011078500623 -1805.82802054466 -0.000173369943 -1805.82832879768 -0.000308253022 -1805.82845898161 -0.000130183929 -1805.82857760449 -0.000118622880 -1805.82858002293 -0.000002418443 -1805.82868142928 -0.000101406349 -1805.82868142925 0.000000000033 -1805.82868073236 0.000000696883 -1805.82868156566 -0.000000833302 -1805.82868159201 -0.000000026341 -1805.82868159247 -0.000000000460 -1805.82868159278 -0.000000000319 -1805.82868159280 -0.000000000015 -1805.82868159281 -0.000000000010 -1805.82868159 22 1.800027535090e+03 -6.071253042721e+03 1.569177713958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860741. 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= 11325 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= 8.71D-15 1.67D-09 XBig12= 4.90D+02 1.30D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.71D-15 1.67D-09 XBig12= 2.80D+02 5.08D+00. 57 vectors produced by pass 2 Test12= 8.71D-15 1.67D-09 XBig12= 2.29D+00 3.84D-01. 57 vectors produced by pass 3 Test12= 8.71D-15 1.67D-09 XBig12= 1.23D-03 6.42D-03. 44 vectors produced by pass 4 Test12= 8.71D-15 1.67D-09 XBig12= 4.51D-07 1.16D-04. 9 vectors produced by pass 5 Test12= 8.71D-15 1.67D-09 XBig12= 4.20D-11 1.51D-06. 3 vectors produced by pass 6 Test12= 8.71D-15 1.67D-09 XBig12= 6.01D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 284 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.676 0.047 157.424 3.353 0.009 113.735 372.138 0.106 302.938 15.982 0.030 319.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT533.500S 2017-06-16T17:52:16.000+02:00 -88.11604 -88.11603 -88.11485 -76.48053 -18.77376 -9.96898 -9.93927 -9.93925 -9.93584 -9.92268 -7.71594 -7.71593 -7.71445 -6.45389 -5.73921 -5.73919 -5.73781 -5.73531 -5.73530 -5.73398 -5.72475 -5.72474 -5.72327 -4.67018 -4.66958 -4.66958 -0.90638 -0.75782 -0.73454 -0.72477 -0.68485 -0.63510 -0.61008 -0.59201 -0.51461 -0.49494 -0.44075 -0.42644 -0.41800 -0.40798 -0.39882 -0.39733 -0.39071 -0.36779 -0.34818 -0.33912 -0.33283 -0.31777 -0.26062 -0.25746 -0.25322 -0.24539 -0.23507 -0.23023 -0.22391 -0.14258 -0.06893 -0.06235 -0.05097 -0.03747 -0.00578 0.00380 0.01451 0.03597 0.08812 0.09287 0.10995 0.12697 0.14653 0.15112 0.15305 0.16046 0.16652 0.18041 0.20910 0.22756 0.22851 0.23171 0.24013 0.24725 0.25263 0.25783 0.26498 0.26518 0.32066 0.35465 0.39101 0.41009 0.41485 0.44704 0.46535 0.47087 0.48207 0.50696 0.52698 0.54351 0.56407 0.57776 0.60007 0.60802 0.62958 0.67628 0.68094 0.69759 0.71030 0.71930 0.75574 0.75679 0.78965 0.83477 0.88353 0.88837 0.93853 0.98950 1.03215 1.03419 1.05753 1.06028 1.06634 1.08105 1.12564 1.20042 1.29785 1.42037 4.58369 4.70254 4.72372 5.07750 5.08715 5.08954 5.11354 5.12155 5.13864 5.14040 5.18861 5.21645 6.24044 7.29507 7.29535 7.31622 22.33393 22.51379 22.52071 22.60780 22.73629 41.43294 166.60742 191.51611 191.51678 191.54391 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 S S P O C C C C C H H H H H H H H H 0.024800 0.006507 0.006488 0.496443 -0.560454 -0.750102 -0.824237 -0.824198 0.263327 -0.437449 0.307655 0.307585 0.298517 0.280398 0.273297 0.298471 0.273299 0.280448 0.279206 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S S P O C C C C C 0.024800 0.006507 0.006488 0.496443 -0.560454 -0.134863 0.027975 0.028021 0.263327 -0.158243 0.00000 7.19139076e-01 -1.71688300e-03 -4.32393552e-01 1.79676348e+02 4.66547740e-02 1.57424341e+02 3.35346462e+00 9.17677036e-03 1.13735157e+02 -28.7330 -5.0852 -1.1655 -0.0021 -0.0021 0.0017 4.7286 19.8566 37.5890 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 -28.6413 19.7950 37.5879 74.8681 75.2271 82.5795 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