Gaussian 09 GINC-KIMIK2034 CBGUSER 000139122 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:8,4,5,6,7,3,1,2/E:(2,3)/CRV:1.3,4.3,5.3,8.1/rA:18OO1CCCC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s4;s4;s4;s5;s5;s5;s6;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19135.inp" -scrdir="/scratch/" chk=000139122.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 000139122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 8 8 7 18 7 4 5 6 7 9 10 11 12 13 14 8 15 16 17 1.359 0.981 1.226 1.5379 1.5379 1.523 1.5376 1.0964 1.0964 1.0961 1.0963 1.0962 1.0967 1.3392 1.0903 1.0851 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 12 12 13 3 3 8 1 1 2 6 6 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 18 5 6 7 6 7 7 9 10 11 10 11 11 12 13 14 13 14 14 8 15 15 2 3 3 16 17 17 111.8573 109.7837 113.5845 108.9159 107.2858 110.5838 106.6422 111.4655 111.2772 111.6453 106.8152 108.3662 107.0344 111.506 111.1081 111.4354 107.705 108.0552 106.8206 127.7275 115.9067 116.36 121.4927 113.554 124.943 119.9863 122.7107 117.3029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 2 3 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 8 15 8 15 8 15 1 2 1 2 1 2 16 17 16 17 0.4082 179.294 -177.1194 -57.9945 61.528 62.7754 -178.0998 -58.5772 -55.9062 63.2186 -177.2589 -63.5985 56.5665 175.5657 60.2671 -179.5679 -60.5687 176.1966 -63.6384 55.3608 0.0195 179.0989 -121.4903 57.5891 119.9989 -60.9217 -55.8945 122.9465 64.8285 -116.3305 -178.8418 -0.0008 179.5449 -0.5701 0.4691 -179.646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2303 LenP2D= 8613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.49D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00198 0.00272 0.00291 0.01596 0.02200 0.02851 0.03115 0.04530 0.04802 0.05210 0.05446 0.05508 0.05632 0.05711 0.06028 0.14002 0.14331 0.15755 0.15941 0.15986 0.16001 0.16006 0.16024 0.16054 0.16173 0.16237 0.16454 0.22165 0.23284 0.25611 0.28357 0.28913 0.30100 0.31499 0.34051 0.34088 0.34134 0.34165 0.34175 0.34419 0.34896 0.35479 0.35763 0.45883 0.51978 0.58499 0.96115 RFO step: Lambda=-7.17436904D-08. 1 2 3 0.00131025 0.00000115 0.00000000 0.00000091 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.65472 1.88146 2.36368 2.92803 2.96861 2.88750 2.90999 2.08647 2.08156 2.08748 2.08582 2.08590 2.08773 2.55961 2.07676 2.07052 2.07048 1.89797 1.90972 1.98223 1.93268 1.89238 1.85452 1.88753 1.94340 1.92787 1.91547 1.89321 1.89042 1.89230 1.90066 1.92902 1.94171 1.90480 1.88832 1.89859 2.20275 1.99687 2.08331 2.11204 1.95185 2.21845 2.10792 2.14227 2.03293 -0.00175 -3.10208 3.12260 -1.05586 1.02964 1.00557 3.11029 -1.08739 -1.12210 0.98262 3.06812 -1.05628 1.03600 -3.13601 1.11422 -3.07668 -0.96550 3.13963 -1.05127 1.05990 0.24431 -2.92217 -1.88239 1.23431 2.39689 -0.76960 -0.78934 2.39660 1.28288 -1.81436 -2.97163 0.21431 3.10494 -0.04949 -0.01065 3.11811 0.00017 -0.00001 -0.00010 -0.00001 0.00002 0.00002 -0.00007 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00003 0.00002 0.00003 0.00008 -0.00008 -0.00011 -0.00001 -0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00005 -0.00001 -0.00003 0.00000 -0.00026 -0.00009 0.00006 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00007 -0.00007 -0.00003 0.00003 0.00014 -0.00001 -0.00005 -0.00006 0.00000 0.00003 0.00009 -0.00003 -0.00008 0.00010 -0.00013 0.00010 0.00003 0.00011 -0.00013 0.00002 -0.00015 0.00011 0.00036 0.00027 0.00035 0.00036 0.00027 0.00036 0.00029 0.00021 0.00029 0.00022 0.00019 0.00023 0.00025 0.00021 0.00026 0.00026 0.00023 0.00027 -0.00170 -0.00189 -0.00164 -0.00183 -0.00163 -0.00182 0.00095 0.00123 0.00084 0.00112 0.00086 0.00114 -0.00022 0.00020 -0.00002 0.00041 0.00020 -0.00002 -0.00009 -0.00007 0.00007 0.00011 -0.00016 0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00005 0.00000 0.00000 -0.00004 -0.00014 0.00000 0.00014 0.00014 -0.00005 -0.00017 -0.00008 0.00005 0.00000 0.00002 -0.00011 0.00005 -0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00005 -0.00004 0.00013 -0.00002 -0.00010 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00014 0.00022 -0.00014 -0.00025 -0.00025 -0.00017 -0.00028 -0.00028 -0.00027 -0.00038 -0.00038 -0.00012 -0.00016 -0.00018 0.00001 -0.00003 -0.00005 -0.00019 -0.00023 -0.00025 -0.00047 -0.00013 -0.00052 -0.00018 -0.00026 0.00008 0.00113 0.00122 0.00111 0.00119 0.00092 0.00101 0.00041 0.00008 0.00005 -0.00027 0.00044 0.00002 -0.00007 -0.00004 0.00015 0.00003 -0.00027 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00004 -0.00040 -0.00009 0.00020 0.00015 -0.00003 -0.00018 -0.00007 0.00007 -0.00008 -0.00005 -0.00015 0.00008 0.00013 -0.00004 -0.00001 -0.00005 -0.00004 0.00008 0.00005 0.00010 -0.00010 0.00000 -0.00010 0.00008 0.00001 0.00010 -0.00013 0.00003 -0.00001 0.00033 0.00022 0.00002 0.00010 0.00019 0.00000 0.00008 0.00003 -0.00017 -0.00009 0.00010 0.00002 0.00005 0.00026 0.00019 0.00021 0.00007 0.00000 0.00002 -0.00217 -0.00202 -0.00216 -0.00201 -0.00189 -0.00174 0.00208 0.00245 0.00195 0.00231 0.00178 0.00215 0.00018 0.00029 0.00003 0.00014 2.65515 1.88147 2.36361 2.92799 2.96876 2.88754 2.90972 2.08647 2.08153 2.08744 2.08579 2.08589 2.08770 2.55961 2.07675 2.07049 2.07045 1.89756 1.90962 1.98243 1.93284 1.89235 1.85434 1.88746 1.94346 1.92779 1.91542 1.89306 1.89050 1.89243 1.90063 1.92901 1.94167 1.90475 1.88840 1.89864 2.20284 1.99677 2.08331 2.11194 1.95192 2.21846 2.10802 2.14214 2.03296 -0.00176 -3.10175 3.12282 -1.05584 1.02974 1.00577 3.11029 -1.08731 -1.12207 0.98245 3.06803 -1.05618 1.03602 -3.13596 1.11449 -3.07649 -0.96529 3.13970 -1.05128 1.05993 0.24214 -2.92420 -1.88454 1.23230 2.39500 -0.77134 -0.78726 2.39905 1.28483 -1.81205 -2.96985 0.21646 3.10512 -0.04920 -0.01062 3.11825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000024 0.004158 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.039295e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 8 8 7 18 7 4 5 6 7 9 10 11 12 13 14 8 15 16 17 1.4048 0.9956 1.2508 1.5494 1.5709 1.528 1.5399 1.1041 1.1015 1.1046 1.1038 1.1038 1.1048 1.3545 1.099 1.0957 1.0957 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 12 12 13 3 3 8 1 1 2 6 6 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 18 5 6 7 6 7 7 9 10 11 10 11 11 12 13 14 13 14 14 8 15 15 2 3 3 16 17 17 108.7454 109.4187 113.5736 110.7347 108.4255 106.2562 108.1475 111.3485 110.4588 109.7486 108.4727 108.313 108.4209 108.9001 110.5248 111.2521 109.1368 108.1925 108.781 126.208 114.4122 119.3649 121.011 111.8325 127.1078 120.775 122.7428 116.4785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 2 3 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 8 15 8 15 8 15 1 2 1 2 1 2 16 17 16 -0.1002 -177.736 178.9118 -60.4966 58.9939 57.6151 178.2067 -62.3028 -64.2916 56.3 175.7904 -60.5207 59.3585 -179.68 63.8403 -176.2806 -55.319 179.8873 -60.2335 60.728 13.9979 -167.4283 -107.8528 70.721 137.3315 -44.0946 -45.2261 137.3148 73.5039 -103.9552 -170.2619 12.2791 177.8997 -2.8353 -0.6102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:8,4,5,6,7,3,1,2/E:(2,3)/CRV:1.3,4.3,5.3,8.1/rA:18OO1CCCC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s4;s4;s4;s5;s5;s5;s6;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.256221 0.000000 2.425093 2.454877 0.000000 2.878927 3.494980 1.537857 0.000000 2.995049 3.478051 1.537858 2.516143 0.000000 3.694718 2.714242 1.523049 2.561043 2.465080 0.000000 1.359002 1.225955 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13227 0.85946 0.94943 0.86853 1.00783 1.21658 1.25694 0.19913 0.41817 0.49699 1.13249 0.85920 0.97615 0.83409 1.30749 1.06814 1.02221 0.44043 0.19987 0.36173 1.17432 0.81395 0.73238 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AuxInfo=1/0/N:8,4,5,6,7,3,1,2/E:(2,3)/CRV:1.3,4.3,5.3,8.1/rA:18OO1CCCC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s4;s4;s4;s5;s5;s5;s6;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.312704 0.000000 2.440047 2.501985 0.000000 2.820534 3.647362 1.549445 0.000000 3.019701 3.386942 1.570923 2.546973 0.000000 3.739522 2.819258 1.528002 2.574735 2.513954 0.000000 1.404816 1.250805 1.539902 2.541958 2.488663 2.484314 0.000000 4.840016 4.024431 2.571887 2.981393 3.520379 1.354489 3.683880 0.000000 3.165610 3.746470 2.205770 1.104114 3.523940 2.835912 2.842459 2.993636 0.000000 2.468134 3.983010 2.192542 1.101516 2.791003 3.520735 2.763782 4.069147 1.789726 0.000000 3.843038 4.562176 2.185791 1.104645 2.768919 2.847597 3.497422 2.876838 1.790463 1.789574 0.000000 3.996936 4.346653 2.193038 2.774013 1.103771 2.769857 3.454104 3.406141 3.787002 3.135718 2.537238 0.000000 2.709603 3.758606 2.214075 2.789322 1.103812 3.481231 2.728371 4.485647 3.815872 2.579260 3.113169 1.798756 0.000000 3.452989 3.280285 2.224073 3.519598 1.104782 2.736204 2.743873 3.874700 4.390759 3.809837 3.787293 1.788935 1.795596 0.000000 4.042081 2.546733 2.220492 3.544312 2.895158 1.098975 2.664568 2.121854 3.799257 4.381392 3.901511 3.300060 3.876499 2.680631 0.000000 5.780868 4.635065 3.558875 4.074240 4.397086 2.133975 4.529212 1.095673 4.008111 5.162707 3.930316 4.235464 5.426414 4.560367 2.454089 0.000000 5.049265 4.674987 2.867154 2.675922 3.830445 2.154168 4.112040 1.095651 2.583798 3.754893 2.309009 3.561445 4.657643 4.433532 3.116341 1.863181 0.000000 0.995624 2.372713 3.302095 3.765757 3.857505 4.443567 1.965639 5.587492 3.968270 3.408223 4.814904 4.891395 3.525559 4.100583 4.571584 6.456158 5.876094 0.000000 2.8196537 1.6007304 1.3674416 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2301 LenP2D= 8582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.74D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.323333804571 -384.321585663885 0.001748140686 -384.485135527417 -0.163549863532 -384.386638621943 0.098496905475 -384.551960632737 -0.165322010795 -384.573227606776 -0.021266974038 -384.573410138752 -0.000182531976 -384.573429118206 -0.000018979454 -384.573430370415 -0.000001252209 -384.573411784064 0.000018586351 -384.573411921415 -0.000000137351 -384.573411901353 0.000000020062 -384.573411968139 -0.000000066786 -384.573411975466 -0.000000007327 -384.573411975989 -0.000000000524 -384.573411976021 -0.000000000032 -384.573411976029 -0.000000000008 -384.573411976 17 3.830910474178e+02 -1.668488607678e+03 5.158276143081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13745442. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03625535e-01 -7.13888990e-01 -6.36349395e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014212202 -0.029543566 -0.006034361 0.001657671 0.040924442 0.006890786 -0.006348728 0.002475365 -0.001740962 0.002264327 -0.001598974 -0.005975856 0.009046188 -0.005847736 0.006636673 0.005840764 0.000237045 0.003810034 -0.020157549 -0.016849178 0.001477488 -0.006900452 -0.000981616 -0.005175938 -0.002117227 0.003780045 -0.004309081 0.004832069 -0.001849637 0.001483723 -0.005800953 -0.001131288 0.002095845 -0.005464450 -0.000450618 -0.001383539 0.004711346 -0.003340699 -0.001980502 -0.000752374 0.003071345 0.005430058 0.005479856 0.001965073 0.005837865 -0.006156797 0.003689922 0.001199735 -0.001959611 -0.002907722 -0.008074623 0.007613717 0.008357797 -0.000187344 0.040924442 0.009074097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -384.579004057566 -384.579043416385 -0.000039358819 -384.579043492557 -0.000000076173 -384.579043551725 -0.000000059168 -384.579043709156 -0.000000157431 -384.579043714680 -0.000000005524 -384.579043714946 -0.000000000266 -384.579043714971 -0.000000000024 -384.579043714973 -0.000000000003 -384.579043715 9 3.826889736983e+02 -1.659572147326e+03 5.116166217258e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13745080. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -18.813017 -18.769329 -10.038161 -9.942618 -9.907134 -9.898979 -9.894481 -9.891734 -1.019446 -0.938063 -0.760994 -0.673335 -0.627806 -0.600685 -0.556362 -0.480318 -0.446445 -0.424256 -0.411797 -0.399897 -0.385659 -0.364644 -0.349466 -0.346105 -0.334323 -0.322555 -0.308228 -0.293379 -0.277823 -0.233700 -0.229980 -0.054679 -0.026573 0.034073 0.096275 0.100645 0.113833 0.121153 0.137258 0.139618 0.152920 0.157929 0.172269 0.186486 0.198185 0.202323 0.221153 0.226931 0.238040 0.249037 0.277249 0.285034 0.305331 0.316637 0.334631 0.355377 0.376767 0.383380 0.397210 0.412952 0.423741 0.449976 0.476435 0.490091 0.511282 0.520915 0.573210 0.591419 0.633726 0.639349 0.685581 0.731318 0.792149 0.799678 0.838315 0.883542 0.914712 0.925975 0.960178 1.006123 1.065672 1.071676 1.099326 1.134020 1.172426 1.182058 1.201186 1.233254 1.308492 1.389499 1.598921 1.699462 22.372605 22.464738 22.592445 22.616980 22.659576 22.698202 41.457809 41.533136 29.116064 29.116963 15.957091 15.958877 15.956133 15.956615 15.956502 15.956411 2.506191 2.857776 1.438169 1.553058 1.343181 1.665491 1.578654 1.523254 1.173053 1.983261 1.402188 1.480390 1.256634 1.627749 1.211838 1.270075 1.188805 1.774777 1.306344 1.294509 2.379335 2.116442 1.438656 2.311208 1.375585 1.532648 1.294846 1.186611 1.151731 1.278736 1.249861 1.691584 1.146877 1.449908 1.172704 1.311154 1.222717 1.116041 1.195171 1.392130 1.454544 1.430068 1.654738 1.621632 1.172715 1.429116 1.863270 2.019003 2.023175 1.389432 2.024486 2.206706 1.405257 1.646269 2.385252 2.443175 2.010332 2.220586 2.275652 2.544048 2.392554 2.583778 2.504619 2.472374 2.858902 2.852568 2.710186 2.987551 3.036864 2.994669 3.168408 2.802484 2.714746 2.675248 2.625730 2.584346 2.670375 2.620435 2.703045 2.993930 2.687033 2.988257 4.848318 5.198714 57.400729 57.394747 57.400350 57.397726 57.391484 57.395776 105.853843 105.842030 3.826889736983D+02 PT616.500S 2017-07-12T07:57:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.405319 -0.201802 0.147509 -0.758537 -0.719646 -0.047494 0.133998 -0.596073 0.228600 0.244795 0.225600 0.234859 0.237371 0.223030 0.226634 0.216141 0.229564 0.380770 0.00000 -9.89898 -9.89448 -9.89173 -1.01945 -0.93806 -0.76099 -0.67333 -0.62781 -0.60068 -0.55636 -0.48032 -0.44644 -0.42426 -0.41180 -0.39990 -0.38566 -0.36464 -0.34947 -0.34610 -0.33432 -0.32255 -0.30823 -0.29338 -0.27782 -0.23370 -0.22998 -0.05468 -0.02657 0.03407 0.09628 0.10065 0.11383 0.12115 0.13726 0.13962 0.15292 0.15793 0.17227 0.18649 0.19818 0.20232 0.22115 0.22693 0.23804 0.24904 0.27725 0.28503 0.30533 0.31664 0.33463 0.35538 0.37677 0.38338 0.39721 0.41295 0.42374 0.44998 0.47644 0.49009 0.51128 0.52092 0.57321 0.59142 0.63373 0.63935 0.68558 0.73132 0.79215 0.79968 0.83832 0.88354 0.91471 0.92597 0.96018 1.00612 1.06567 1.07168 1.09933 1.13402 1.17243 1.18206 1.20119 1.23325 1.30849 1.38950 1.59892 1.69946 22.37261 22.46474 22.59245 22.61698 22.65958 22.69820 41.45781 41.53314 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 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 -18.81302 -18.76933 -10.03816 -9.94262 -9.90713 -9.89898 -9.89448 -9.89173 -1.01945 -0.93806 -0.76099 -0.67333 -0.62781 -0.60068 -0.55636 -0.48032 -0.44644 -0.42426 -0.41180 -0.39990 -0.38566 -0.36464 -0.34947 -0.34610 -0.33432 -0.32255 -0.30823 -0.29338 -0.27782 -0.23370 -0.22998 -0.05468 -0.02657 0.03407 0.09628 0.10065 0.11383 0.12115 0.13726 0.13962 0.15292 0.15793 0.17227 0.18649 0.19818 0.20232 0.22115 0.22693 0.23804 0.24904 0.27725 0.28503 0.30533 0.31664 0.33463 0.35538 0.37677 0.38338 0.39721 0.41295 0.42374 0.44998 0.47644 0.49009 0.51128 0.52092 0.57321 0.59142 0.63373 0.63935 0.68558 0.73132 0.79215 0.79968 0.83832 0.88354 0.91471 0.92597 0.96018 1.00612 1.06567 1.07168 1.09933 1.13402 1.17243 1.18206 1.20119 1.23325 1.30849 1.38950 1.59892 1.69946 22.37261 22.46474 22.59245 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0.02331 0.01658 -0.02244 0.00251 0.01213 0.04439 -0.02763 0.00406 -0.01180 -0.09305 -0.09697 -0.04799 0.06672 -0.06877 -0.06580 -0.14571 -0.19378 0.22981 0.09880 -0.08953 0.19092 -0.42609 -0.33778 0.06971 0.67141 -0.06389 0.17408 0.14060 -0.71707 0.21800 -0.01131 -0.08158 -0.25125 -0.13476 -0.49102 0.08738 -0.22838 -0.14047 0.06533 -0.40642 -0.49155 -0.00909 -0.00694 0.00333 0.00036 0.00183 -0.00083 -0.02642 0.01469 0.00037 -0.00005 -0.00049 0.00170 0.00086 0.00012 0.00043 0.00038 0.00976 0.00253 -0.01755 0.01171 -0.00404 0.06108 0.06582 -0.06793 0.03487 -0.02728 0.00841 0.04818 0.01678 0.05001 0.01065 0.01957 0.01413 0.08958 -0.00051 -0.00974 0.00446 0.01066 0.04229 0.00381 0.11297 1.27643 0.60105 -0.34086 -0.04772 -0.05256 -0.19612 -0.36759 -0.26793 0.21797 -0.03192 0.00203 -0.01653 -0.38653 -0.13496 -0.24175 -0.53813 -0.23386 -0.03347 0.22250 0.14868 -0.25533 -0.44727 0.19272 -0.22160 0.01790 -0.53847 0.03826 -0.18100 -0.71147 -0.21021 -0.13626 -0.27973 -0.09849 -0.11962 0.03842 -0.00850 -0.09653 0.27048 -0.39265 1.08841 0.94361 -0.30831 -1.29979 -0.40067 -0.46198 -0.23347 0.42100 0.50604 0.21718 0.33182 -0.03802 0.14653 -0.14347 0.33576 -0.49910 -0.12692 -0.20916 0.24745 0.36675 -0.02586 0.05371 -0.02693 -0.01751 -0.07194 0.00687 -0.00263 -0.00068 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13237 0.85937 0.95336 0.89178 0.99673 1.19875 1.24872 0.21967 0.42953 0.49575 1.13254 0.85915 0.97818 0.84843 1.29725 1.04867 1.02929 0.44157 0.22761 0.36123 1.17436 0.81396 0.73062 0.53873 0.84448 0.86609 0.87485 0.05754 -0.00877 -0.01920 1.17424 0.81431 0.72331 0.72404 0.93642 0.90843 0.86611 0.22246 0.22032 0.14605 1.17428 0.81427 0.72652 0.70949 0.93731 0.88145 0.87615 0.23037 0.18085 0.15993 1.17449 0.81408 0.76063 0.45628 0.88845 0.82706 0.85461 0.00326 0.11846 0.16276 1.17473 0.81384 0.81098 0.25254 0.85683 0.83646 0.71168 0.11277 0.09647 0.17824 1.17443 0.81426 0.75177 0.60698 0.91098 0.84803 0.85577 0.14576 0.25836 0.21514 0.50987 0.26178 0.50876 0.24267 0.51022 0.27872 0.50913 0.25975 0.50901 0.25469 0.51029 0.26285 0.51218 0.24692 0.51220 0.27559 0.51428 0.26478 0.47263 0.14870 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.426019 -0.223916 0.127362 -0.735682 -0.690614 -0.060077 0.155453 -0.581471 0.228345 0.248570 0.211063 0.231117 0.236294 0.226866 0.240894 0.212205 0.220936 0.378673 0.00000 5.63230742e-02 -7.04433086e-01 -1.17097355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1432 -1.7905 -0.2976 1.8207 -42.5617 -53.5901 -48.2866 -0.6543 -0.3354 -1.0063 5.5844 -5.4440 -0.1405 -0.6543 -0.3354 -1.0063 30.5856 0.5694 -0.4145 -6.5268 10.5878 -6.3653 1.7546 4.1989 -1.2851 -6.3918 -566.7634 -369.0397 -242.4718 5.5240 -12.3267 -10.2988 -14.3936 -6.6419 -11.7572 -177.8062 -159.9851 -102.0848 -5.1192 -11.1729 1.5804 0 -384.5790437 9.333E-9 4.772E-5 4.1518937,-4.0474583,-0.1044353,-0.4864587,-0.2493824,-0.7481845 C01 [X(C6H10O2)] 0.0563231 -0.7044331 -0.1170974 @ 0.000141088 -0.000113480 -0.000074414 -0.000000727 -0.000096323 -0.000026214 0.000061542 0.000043312 -0.000015787 -0.000016209 -0.000017149 0.000006544 -0.000010516 -0.000018968 0.000019680 0.000008498 -0.000001737 0.000003948 -0.000178138 0.000159977 0.000078090 -0.000022275 0.000033088 0.000006249 0.000005122 -0.000000356 -0.000001396 -0.000005554 0.000013517 -0.000006683 0.000007846 0.000011925 0.000002028 0.000013999 0.000002781 -0.000007619 -0.000003236 -0.000006199 -0.000003368 0.000005974 -0.000008408 -0.000012090 -0.000002432 -0.000011024 0.000005425 0.000009206 -0.000004941 0.000004791 0.000005087 0.000007933 0.000017431 -0.000019275 0.000006051 0.000003385 104.063 AuxInfo=1/0/N:8,4,5,6,7,3,1,2/E:(2,3)/CRV:1.3,4.3,5.3,8.1/rA:18OO1CCCC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s4;s4;s4;s5;s5;s5;s6;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000139122 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,4,5,6,7,3,1,2/E:(2,3)/CRV:1.3,4.3,5.3,8.1/rA:18OO1CCCC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s4;s4;s4;s5;s5;s5;s6;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19713.inp" -scrdir="/scratch/" chk=000139122-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 000139122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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| 0.000249 0.000075 0.077110 0.015951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.598298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 380.6875150122 100 232 100 31 31 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,4,5,6,7,3,1,2/E:(2,3)/CRV:1.3,4.3,5.3,8.1/rA:18OO1CCCC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s4;s4;s4;s5;s5;s5;s6;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.312704 0.000000 2.440047 2.501985 0.000000 2.820534 3.647362 1.549444 0.000000 3.019701 3.386942 1.570923 2.546972 0.000000 3.739523 2.819258 1.528002 2.574735 2.513955 0.000000 1.404816 1.250805 1.539902 2.541958 2.488663 2.484315 0.000000 4.840016 4.024430 2.571887 2.981393 3.520379 1.354488 3.683880 0.000000 3.165610 3.746469 2.205769 1.104115 3.523939 2.835911 2.842459 2.993635 0.000000 2.468134 3.983010 2.192542 1.101516 2.791002 3.520734 2.763783 4.069146 1.789726 0.000000 3.843038 4.562177 2.185792 1.104645 2.768919 2.847597 3.497423 2.876838 1.790463 1.789574 0.000000 3.996936 4.346653 2.193039 2.774013 1.103770 2.769858 3.454104 3.406142 3.787002 3.135719 2.537239 0.000000 2.709603 3.758606 2.214074 2.789321 1.103811 3.481231 2.728371 4.485646 3.815872 2.579259 3.113169 1.798756 0.000000 3.452989 3.280285 2.224073 3.519597 1.104782 2.736204 2.743873 3.874700 4.390759 3.809837 3.787293 1.788934 1.795596 0.000000 4.042080 2.546733 2.220492 3.544312 2.895158 1.098976 2.664568 2.121855 3.799257 4.381392 3.901511 3.300060 3.876498 2.680630 0.000000 5.780868 4.635065 3.558875 4.074241 4.397087 2.133975 4.529213 1.095673 4.008111 5.162707 3.930316 4.235465 5.426414 4.560367 2.454089 0.000000 5.049265 4.674987 2.867154 2.675922 3.830445 2.154167 4.112040 1.095651 2.583797 3.754893 2.309009 3.561446 4.657643 4.433532 3.116342 1.863181 0.000000 0.995624 2.372713 3.302095 3.765757 3.857506 4.443567 1.965639 5.587492 3.968270 3.408224 4.814905 4.891396 3.525559 4.100583 4.571584 6.456158 5.876094 0.000000 C6H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,4,5,6,7,3,1,2/E:(2,3)/CRV:1.3,4.3,5.3,8.1/rA:18OO1CCCC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s4;s4;s4;s5;s5;s5;s6;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 2.8196538 1.6007304 1.3674415 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= 2346 NPrTT= 11826 LenC2= 2301 LenP2D= 8582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.74D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.337954017603 -384.320592189920 0.017361827683 -384.481062970981 -0.160470781061 -384.435201990376 0.045860980605 -384.556037641514 -0.120835651138 -384.578697187863 -0.022659546348 -384.578916171998 -0.000218984135 -384.578971030787 -0.000054858789 -384.578977253136 -0.000006222350 -384.579036933857 -0.000059680720 -384.579036980265 -0.000000046409 -384.579037012412 -0.000000032146 -384.579037079942 -0.000000067530 -384.579037086939 -0.000000006997 -384.579037087230 -0.000000000291 -384.579037087255 -0.000000000025 -384.579037087266 -0.000000000011 -384.579037087 17 3.826890286715e+02 -1.659572286538e+03 5.116167057668e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13745248. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13742355. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.75D-15 1.75D-09 XBig12= 1.03D+02 6.15D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.75D-15 1.75D-09 XBig12= 6.54D+01 3.11D+00. 54 vectors produced by pass 2 Test12= 3.75D-15 1.75D-09 XBig12= 1.35D-01 5.75D-02. 54 vectors produced by pass 3 Test12= 3.75D-15 1.75D-09 XBig12= 5.47D-05 7.64D-04. 25 vectors produced by pass 4 Test12= 3.75D-15 1.75D-09 XBig12= 2.01D-09 5.42D-06. 3 vectors produced by pass 5 Test12= 3.75D-15 1.75D-09 XBig12= 1.07D-13 4.89D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 244 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.823 -2.408 67.740 4.840 2.404 56.218 137.268 -3.783 125.580 13.719 8.699 86.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT362.700S 2017-07-12T07:59:12.000+02:00 -18.81301 -18.76933 -10.03816 -9.94261 -9.90714 -9.89897 -9.89449 -9.89173 -1.01944 -0.93806 -0.76099 -0.67334 -0.62780 -0.60068 -0.55636 -0.48032 -0.44644 -0.42426 -0.41180 -0.39990 -0.38566 -0.36464 -0.34946 -0.34610 -0.33432 -0.32255 -0.30823 -0.29338 -0.27782 -0.23370 -0.22998 -0.05468 -0.02658 0.03408 0.09628 0.10064 0.11383 0.12115 0.13726 0.13962 0.15292 0.15792 0.17227 0.18649 0.19819 0.20232 0.22115 0.22693 0.23806 0.24904 0.27725 0.28504 0.30532 0.31664 0.33463 0.35536 0.37677 0.38337 0.39720 0.41296 0.42373 0.44999 0.47646 0.49010 0.51128 0.52092 0.57322 0.59144 0.63373 0.63936 0.68558 0.73133 0.79214 0.79965 0.83829 0.88354 0.91471 0.92599 0.96018 1.00613 1.06568 1.07168 1.09932 1.13402 1.17242 1.18206 1.20119 1.23323 1.30850 1.38949 1.59892 1.69946 22.37261 22.46473 22.59245 22.61698 22.65958 22.69820 41.45781 41.53314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.426007 -0.223906 0.127337 -0.735472 -0.690525 -0.060222 0.155448 -0.581470 0.228301 0.248521 0.211011 0.231091 0.236279 0.226846 0.240954 0.212214 0.220938 0.378664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.047343 -0.223906 0.127337 -0.047640 0.003690 0.180733 0.155448 -0.148318 0.00000 4.33404506e-02 -7.12563157e-01 5.78952753e-02 8.38226223e+01 -2.40796363e+00 6.77402228e+01 4.84032956e+00 2.40356399e+00 5.62177130e+01 -14.0286 -0.0009 -0.0008 -0.0008 3.5337 12.9036 26.7911 70.9026 197.6462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4586 70.5590 197.6405 218.6996 238.2280 261.0696 297.4938 325.2454 337.5986 417.7174 481.4536 564.2315 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