Gaussian 09 GINC-KIMIK2071 CBGUSER 000259404 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:9,4,5,7,8,10,11,3,6,12,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.1/rA:20OO1C3C3C3C3C3C3CC2C2C3HHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s3;s6;s10;s1s2s11;s4;s5;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4899.inp" -scrdir="/scratch/" chk=000259404.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 000259404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 11 12 20 12 4 5 9 7 13 8 14 7 8 10 15 16 17 18 19 11 12 1.3824 0.9962 1.2105 1.406 1.406 1.492 1.3931 1.0893 1.3931 1.0892 1.4086 1.4087 1.4149 1.0912 1.0912 1.0989 1.0989 1.1015 1.2095 1.4201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 5 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 3 3 3 17 17 18 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 20 5 9 9 7 13 13 8 14 14 8 10 10 6 15 15 6 16 16 17 18 19 18 19 19 2 11 11 111.7407 119.5343 120.2362 120.2252 120.4021 119.9166 119.6813 120.4011 119.9105 119.6883 119.8256 120.1064 120.068 119.918 120.2718 119.8101 119.9187 120.2875 119.7938 112.5157 112.5292 110.675 106.832 106.9792 106.9719 119.4862 110.4175 130.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 6 10 6 10 10 11 10 11 11 12 11 12 15 15 15 15 -1 -1 -2 -2 179.688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2012 180.0068 179.9942 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 20 20 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 13 13 3 3 14 14 8 8 10 10 7 7 10 10 7 7 8 8 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 12 12 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 12 12 12 12 2 11 7 13 7 13 8 14 8 14 17 18 19 17 18 19 6 15 6 15 6 16 6 16 4 15 4 15 5 16 5 16 1 2 1 2 0.0064 -179.9954 -0.1144 179.8532 -179.3597 0.6078 0.1149 -179.8528 179.3603 -0.6074 -150.4847 -29.7335 89.8908 30.2752 151.0264 -89.3493 0.0387 -179.9537 -179.929 0.0786 -0.0396 179.953 179.9281 -0.0793 0.0373 -179.9703 -179.9637 0.0287 -0.0368 179.9706 179.9642 -0.0284 179.9923 -0.0093 -0.0116 179.9868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3518 LenP2D= 12328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.14D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00872 0.01202 0.01533 0.01607 0.01925 0.01983 0.02042 0.02053 0.02086 0.02088 0.02112 0.02118 0.03578 0.03662 0.07141 0.07316 0.07841 0.07999 0.14251 0.15945 0.16000 0.16000 0.16000 0.16001 0.16015 0.16445 0.20945 0.22018 0.22867 0.24199 0.24995 0.25296 0.26305 0.33539 0.33633 0.33799 0.33864 0.34673 0.34693 0.34871 0.34898 0.40398 0.41141 0.41468 0.43271 0.44433 0.44667 0.45528 0.45895 0.47951 0.49150 0.82436 0.99706 RFO step: Lambda=-9.06480920D-08. 1 2 0.00024266 0.00000006 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.66114 1.88354 2.37656 2.68517 2.68534 2.86651 2.65878 2.07182 2.65873 2.07188 2.69509 2.69511 2.69984 2.06906 2.06899 2.08600 2.08592 2.09300 2.34087 2.70966 1.88579 2.06205 2.11076 2.11020 2.11631 2.08213 2.08475 2.11636 2.08200 2.08482 2.07207 2.10571 2.10541 2.09983 2.10339 2.07997 2.09974 2.10395 2.07948 1.94751 1.94778 1.93286 1.88898 1.87159 1.87168 2.12994 1.94924 2.20401 3.14817 3.08224 3.14258 3.14200 0.00009 -3.14157 0.00557 -3.13446 -3.11629 0.02687 -0.00557 3.13461 3.11630 -0.02671 -2.63396 -0.51810 1.56571 0.52791 2.64377 -1.55561 -0.00241 -3.13997 3.13762 0.00006 0.00240 3.14015 -3.13777 -0.00003 -0.00090 3.13672 -3.13978 -0.00217 0.00090 -3.13690 3.13979 0.00199 3.13988 -0.00217 0.00036 3.14149 -0.00018 -0.00005 0.00005 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00003 0.00007 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00005 -0.00010 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00022 0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00010 0.00010 0.00005 -0.00014 -0.00006 -0.00006 0.00007 -0.00014 0.00008 -0.00009 -0.00022 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00006 -0.00006 -0.00008 0.00004 0.00006 0.00006 0.00008 0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00004 0.00003 0.00003 -0.00036 -0.00008 0.00014 0.00001 0.00002 -0.00011 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00003 0.00003 0.00006 0.00006 0.00006 0.00003 0.00007 0.00025 0.00008 -0.00004 -0.00004 -0.00005 0.00003 0.00001 -0.00005 0.00004 0.00001 0.00005 -0.00004 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00008 -0.00005 0.00000 0.00000 0.00009 0.00014 -0.00023 0.00021 -0.00010 -0.00010 -0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00011 0.00002 0.00007 0.00012 0.00003 0.00008 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00002 -0.00005 -0.00003 0.00035 0.00036 0.00044 0.00046 -0.00045 -0.00013 0.00004 0.00001 0.00001 -0.00013 0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00007 0.00002 0.00002 0.00006 0.00006 0.00006 -0.00001 0.00004 0.00047 0.00012 -0.00005 -0.00006 -0.00008 0.00003 0.00004 -0.00008 0.00004 0.00004 0.00005 -0.00005 0.00000 -0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00005 0.00008 0.00009 0.00012 -0.00019 -0.00006 -0.00006 0.00016 -0.00001 -0.00015 0.00012 -0.00032 -0.00009 -0.00002 0.00000 -0.00001 -0.00005 -0.00008 -0.00005 -0.00009 0.00004 0.00009 0.00005 0.00010 0.00014 0.00002 0.00008 0.00013 0.00001 0.00007 -0.00001 0.00000 0.00003 0.00004 0.00002 -0.00001 -0.00003 -0.00005 0.00006 0.00006 0.00007 0.00007 -0.00007 -0.00004 -0.00008 -0.00006 0.00040 0.00041 0.00047 0.00048 2.66069 1.88342 2.37660 2.68517 2.68535 2.86638 2.65881 2.07180 2.65877 2.07187 2.69509 2.69510 2.69991 2.06908 2.06901 2.08606 2.08598 2.09305 2.34086 2.70970 1.88626 2.06217 2.11071 2.11014 2.11623 2.08216 2.08479 2.11628 2.08204 2.08487 2.07212 2.10566 2.10540 2.09982 2.10335 2.08002 2.09975 2.10390 2.07953 1.94759 1.94787 1.93298 1.88879 1.87153 1.87162 2.13009 1.94923 2.20386 3.14829 3.08191 3.14249 3.14198 0.00008 -3.14158 0.00553 -3.13454 -3.11634 0.02678 -0.00553 3.13470 3.11635 -0.02661 -2.63381 -0.51808 1.56579 0.52805 2.64378 -1.55553 -0.00241 -3.13997 3.13765 0.00010 0.00242 3.14014 -3.13781 -0.00008 -0.00083 3.13677 -3.13971 -0.00210 0.00083 -3.13695 3.13971 0.00193 3.14028 -0.00176 0.00083 -3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000025 0.001296 0.000243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.387449e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 11 12 20 12 4 5 9 7 13 8 14 7 8 10 15 16 17 18 19 11 12 1.4082 0.9967 1.2576 1.4209 1.421 1.5169 1.407 1.0964 1.4069 1.0964 1.4262 1.4262 1.4287 1.0949 1.0949 1.1039 1.1038 1.1076 1.2387 1.4339 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 4 5 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 3 3 3 17 17 18 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 20 5 9 9 7 13 13 8 14 14 8 10 10 6 15 15 6 16 16 17 18 19 18 19 19 2 11 11 108.0479 118.1469 120.9377 120.9056 121.2554 119.297 119.4475 121.2588 119.2896 119.4516 118.7207 120.6482 120.631 120.3112 120.5152 119.1732 120.3064 120.5477 119.1456 111.584 111.5995 110.7447 108.2307 107.2344 107.2394 122.0363 111.683 126.2807 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 6 10 6 10 11 10 11 12 11 15 15 15 -1 -1 -2 180.3767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.5991 180.0564 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 20 20 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 13 13 3 3 14 14 8 8 10 10 7 7 10 10 7 7 8 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 12 12 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 12 12 12 2 11 7 13 7 13 8 14 8 14 17 18 19 17 18 19 6 15 6 15 6 16 6 16 4 15 4 15 5 16 5 16 1 2 1 0.0049 -179.9987 0.3193 -179.5912 -178.5502 1.5393 -0.3191 179.5999 178.5508 -1.5302 -150.9145 -29.6848 89.7086 30.2472 151.4769 -89.1297 -0.138 -179.9069 179.7723 0.0035 0.1377 179.9173 -179.7812 -0.0016 -0.0513 179.7206 -179.8963 -0.1244 0.0515 -179.7312 179.8965 0.1138 179.9021 -0.1243 0.0208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13234 0.85942 0.95310 0.87811 1.05287 1.13767 1.26718 0.26724 0.34591 0.51722 1.13247 0.85920 0.97609 0.83631 1.20242 1.17811 1.02397 0.32792 0.30034 0.36198 1.17441 0.81401 0.76344 0.36595 0.91710 0.92641 0.73883 -0.12568 -0.23032 0.19945 1.17436 0.81404 0.75248 0.53990 0.92939 0.93473 0.76742 0.09285 0.13547 0.24195 1.17436 0.81404 0.75246 0.54032 0.92893 0.93533 0.76746 0.08780 0.13940 0.24210 1.17426 0.81399 0.75772 0.38352 0.89564 0.94019 0.82046 -0.06547 -0.29120 0.21575 1.17438 0.81396 0.75565 0.55079 0.93546 0.93652 0.74526 0.09400 0.14865 0.22933 1.17438 0.81396 0.75557 0.55054 0.93637 0.93570 0.74508 0.09448 0.14651 0.22913 1.17415 0.81431 0.72454 0.72520 0.88106 0.94105 0.93004 0.13890 0.25360 0.23240 1.17451 0.81356 0.76685 0.26858 0.98435 0.81992 0.76131 -0.02333 0.23688 0.16618 1.17434 0.81388 0.74618 0.31528 0.95466 0.82322 0.84126 0.03699 0.19248 0.19279 1.17448 0.81398 0.80136 0.18561 0.92153 0.82018 0.77093 0.15698 0.07120 0.17268 0.51814 0.23773 0.51818 0.23804 0.51539 0.22530 0.51537 0.22485 0.51155 0.25731 0.51157 0.25719 0.50783 0.24919 0.47160 0.14787 4.0175 -1.2643 0.0997 4.2129 -58.2079 -66.6218 -71.4601 8.6333 0.1113 -0.0727 7.2221 -1.1919 -6.0302 8.6333 0.1113 -0.0727 -4.0020 0.8344 2.6723 17.8976 -52.4678 2.5101 -14.0235 0.9351 -0.0724 -0.6877 -3291.9835 -387.5774 -80.2351 301.4154 -3.3997 2.8657 2.1665 3.0176 3.3363 -720.4563 -654.2679 -90.0249 1.7234 -4.6408 -3.4100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:9,4,5,7,8,10,11,3,6,12,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.1/rA:20OO1C3C3C3C3C3C3CC2C2C3HHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s3;s6;s10;s1s2s11;s4;s5;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.333143 0.000000 7.648512 7.734456 0.000000 7.241891 6.923628 1.420928 0.000000 6.821484 7.306809 1.421019 2.437898 0.000000 4.841993 4.917990 2.864053 2.457429 2.457363 0.000000 5.938761 5.517026 2.464379 1.406964 2.821734 1.426178 0.000000 5.414584 5.993943 2.464479 2.821840 1.406941 1.426193 2.454149 0.000000 9.149061 9.237788 1.516892 2.556599 2.556272 4.380733 3.854567 3.854369 0.000000 3.477197 3.541737 4.292746 3.765323 3.765134 1.428693 2.480426 2.480226 5.809403 0.000000 2.351850 2.402459 5.531462 4.955618 4.951372 2.667415 3.612141 3.606343 7.048099 1.238737 0.000000 1.408214 1.257621 6.963679 6.338661 6.364301 4.099851 4.963629 4.996604 8.480250 2.671456 1.433890 0.000000 8.105718 7.541120 2.178454 1.096357 3.432954 3.447388 2.167544 3.918190 2.759073 4.645354 5.772738 7.096523 0.000000 7.428136 8.159686 2.178483 3.432922 1.096393 3.447404 3.918119 2.167597 2.758374 4.645210 5.766389 7.137419 4.341045 0.000000 5.926507 5.076266 3.456542 2.177791 3.916620 2.180625 1.094901 3.444843 4.733188 2.702027 3.584388 4.766388 2.501943 5.012997 0.000000 4.957562 5.957013 3.456822 3.916685 2.178083 2.180304 3.444615 1.094862 4.733157 2.701194 3.573496 4.826496 5.013026 2.502522 4.346677 0.000000 9.501504 9.805864 2.179773 3.430225 2.723136 4.901571 4.612485 4.110375 1.103863 6.306502 7.530949 8.959988 3.752650 2.516732 5.564485 4.817579 0.000000 9.727565 9.600185 2.179936 2.721701 3.431872 4.902006 4.109614 4.613922 1.103824 6.307029 7.533459 8.947118 2.513748 3.754949 4.815858 5.566630 1.788665 0.000000 9.576599 9.666355 2.172057 3.084379 3.079886 4.871525 4.344583 4.341390 1.107566 6.273057 7.496377 8.916057 3.194688 3.186754 5.181395 5.176881 1.780361 1.780387 0.000000 0.996728 2.387065 8.611972 8.147633 7.812452 5.782760 6.813233 6.405905 10.118033 4.388336 3.201097 1.961184 8.972176 8.424787 6.705680 5.951706 10.487061 10.673028 10.541111 0.000000 3.6421090 0.3242746 0.2983279 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3497 LenP2D= 12243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.330701343924 -535.334725705153 -0.004024361229 -535.467998151113 -0.133272445961 -535.032309871144 0.435688279969 -535.525915192803 -0.493605321659 -535.560039523207 -0.034124330404 -535.564200451145 -0.004160927938 -535.564487654081 -0.000287202936 -535.564517222276 -0.000029568194 -535.564519432991 -0.000002210716 -535.564471113339 0.000048319652 -535.564471268423 -0.000000155084 -535.564471225971 0.000000042451 -535.564471306174 -0.000000080203 -535.564471315870 -0.000000009696 -535.564471315968 -0.000000000098 -535.564471316013 -0.000000000045 -535.564471316016 -0.000000000004 -535.564471316 18 5.335720047449e+02 -2.404793639753e+03 7.578919347209e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58058780e+00 -4.97421133e-01 3.92294657e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.002086892 -0.032227520 0.000570592 -0.034247184 0.065706040 -0.001177962 0.006889400 -0.000073248 -0.001742911 0.000789007 0.004401617 -0.000044113 0.000650572 -0.004374248 0.000104383 -0.007969262 -0.000057380 -0.000046977 -0.001805011 0.010072622 0.000333678 -0.002086545 -0.010029387 0.000680415 0.013532610 -0.000130065 -0.000290341 0.041346258 0.000375173 -0.000141132 -0.040583907 0.003411093 -0.000050307 0.019039047 -0.041585365 0.000751671 0.002970606 0.003347051 -0.000401282 0.002917084 -0.003468565 -0.000273588 -0.002183299 0.001474797 -0.000127037 -0.002246421 -0.001401600 -0.000069042 0.000204257 -0.003783240 -0.000820224 0.000285947 0.003731459 -0.000919150 0.002208417 0.000012624 0.003743227 0.002375316 0.004598142 -0.000079900 0.065706040 0.014533285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.573214523953 -535.573244590862 -0.000030066909 -535.573230481019 0.000014109843 -535.573245981757 -0.000015500738 -535.573246689660 -0.000000707904 -535.573246693871 -0.000000004211 -535.573246704964 -0.000000011093 -535.573246705096 -0.000000000132 -535.573246705145 -0.000000000049 -535.573246705144 0.000000000000 -535.573246705 10 5.328847547132e+02 -2.387371000686e+03 7.495786174745e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -18.810401 -18.768762 -10.053420 -9.948706 -9.942095 -9.938969 -9.931131 -9.928888 -9.928770 -9.922564 -9.922484 -9.907669 -1.015159 -0.935061 -0.803289 -0.742207 -0.705631 -0.694998 -0.653625 -0.613394 -0.567812 -0.555600 -0.507771 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22.656784 22.692843 22.758007 22.807513 41.439891 41.527701 29.116404 29.117314 15.958213 15.954985 15.950252 15.956711 15.952611 15.954462 15.954791 15.954651 15.954989 15.955976 2.507233 2.853245 1.501933 1.640172 1.732319 1.611532 1.563815 1.810189 1.430223 1.606906 1.531437 1.526072 1.269743 1.387021 2.452849 1.531784 1.343238 1.188351 0.937331 1.130861 1.012578 2.348402 1.514144 1.333218 1.304156 2.303285 1.484852 1.137422 2.316499 1.350209 1.770175 1.368845 1.829445 1.744316 1.582833 1.786239 1.142272 1.088348 1.605003 1.563238 1.244267 2.363357 1.377024 1.182576 1.098916 1.098033 1.312450 1.243223 0.714322 1.908769 1.391974 1.077441 1.277154 1.482604 1.603738 1.523655 1.345230 1.651370 1.476697 1.272141 1.990064 1.383873 2.042497 1.782712 1.793937 1.756074 1.834506 1.754357 1.570860 1.878655 2.381370 1.778884 1.815015 2.056824 1.773844 2.149810 2.348775 1.646924 2.249762 2.461096 2.428118 3.453100 2.706876 2.490264 2.023253 1.873138 2.286538 2.629927 2.238167 2.595748 2.724637 2.524529 2.947491 3.367950 3.089795 3.024845 2.973712 2.925378 3.013510 2.982052 2.921584 2.737924 2.710489 2.983829 2.485026 3.134819 3.041932 2.598252 2.692314 2.901016 4.771267 5.173023 57.400683 57.398950 57.396400 57.407505 57.397492 57.387400 57.382523 57.397597 57.383985 57.439348 105.856473 105.842487 5.328847547132D+02 PT582.200S 2018-02-21T03:33:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.411056 -0.198820 0.456403 -0.382576 -0.382189 0.355148 -0.384004 -0.381729 -0.815236 0.031193 -0.091090 0.111072 0.244124 0.243786 0.259307 0.259776 0.231139 0.231245 0.242981 0.380526 0.00000 -9.93897 -9.93113 -9.92889 -9.92877 -9.92256 -9.92248 -9.90767 -1.01516 -0.93506 -0.80329 -0.74221 -0.70563 -0.69500 -0.65363 -0.61339 -0.56781 -0.55560 -0.50777 -0.48604 -0.43670 -0.43016 -0.41281 -0.39928 -0.39795 -0.39184 -0.38931 -0.35843 -0.34697 -0.34476 -0.32979 -0.31794 -0.28656 -0.27356 -0.26770 -0.24629 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13241 0.85933 0.95816 0.89262 1.03940 1.12439 1.26872 0.25465 0.35819 0.51631 1.13257 0.85912 0.98052 0.85947 1.21892 1.12117 1.02179 0.36673 0.28956 0.37572 1.17446 0.81404 0.76215 0.39585 0.90693 0.91772 0.73231 -0.11950 -0.21713 0.20255 1.17439 0.81406 0.75225 0.55154 0.92098 0.92941 0.76338 0.08511 0.13048 0.24617 1.17439 0.81406 0.75242 0.54981 0.92086 0.92954 0.76343 0.08333 0.13105 0.24637 1.17430 0.81403 0.75593 0.41075 0.88420 0.93221 0.81517 -0.07403 -0.27804 0.22005 1.17442 0.81399 0.75579 0.56106 0.92771 0.93030 0.74124 0.09059 0.14255 0.23281 1.17442 0.81399 0.75561 0.56265 0.92763 0.93000 0.74142 0.09241 0.14390 0.23297 1.17419 0.81433 0.72375 0.73174 0.86835 0.93849 0.92737 0.13957 0.25015 0.23124 1.17454 0.81365 0.76613 0.30741 0.96908 0.81568 0.75219 -0.03434 0.24350 0.17106 1.17439 0.81395 0.74752 0.34524 0.94012 0.81341 0.83267 0.00758 0.19963 0.20100 1.17457 0.81401 0.79866 0.23897 0.89897 0.80959 0.75676 0.14963 0.06082 0.18349 0.51502 0.24691 0.51503 0.24734 0.51333 0.23030 0.51340 0.23053 0.50930 0.26086 0.50933 0.26067 0.50535 0.25211 0.47357 0.14575 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.404181 -0.225577 0.430618 -0.367770 -0.365265 0.345427 -0.370451 -0.374985 -0.799174 0.021107 -0.075503 0.114531 0.238076 0.237634 0.256366 0.256074 0.229840 0.230003 0.242545 0.380688 0.00000 1.63203394e+00 -4.97859321e-01 3.63175283e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1482 -1.2654 0.0923 4.3379 -57.1720 -67.4400 -72.0177 8.3836 0.1526 -0.0841 8.3713 -1.8968 -6.4745 8.3836 0.1526 -0.0841 -5.1521 2.6382 2.8450 22.6406 -50.0021 2.8662 -13.0312 1.4880 -0.2490 -0.6464 -3325.6987 -399.1736 -81.5035 289.2521 0.0115 -3.1150 2.1200 4.5740 3.3809 -759.1658 -678.4344 -92.2317 1.4986 -4.6755 -4.1594 0 -535.5732467 3.998E-9 4.798E-5 6.2238363,-1.4101935,-4.8136428,6.2329814,0.1134602,-0.062545 C01 [X(C10H8O2)] 1.6320339 -0.4978593 0.0363175 @ 0.000018550 0.000212808 -0.000003488 -0.000003946 0.000059931 -0.000001244 0.000005819 0.000003237 -0.000001472 0.000030260 0.000026151 -0.000003044 0.000028822 -0.000032724 -0.000002431 0.000043698 -0.000014022 -0.000000702 -0.000023419 -0.000008244 0.000002178 -0.000022794 0.000022306 0.000000117 -0.000093607 0.000000912 0.000012322 -0.000022316 0.000010513 0.000001095 0.000023769 0.000001527 -0.000001116 -0.000089840 -0.000239989 0.000002326 -0.000000696 -0.000001051 0.000003229 -0.000001399 0.000001952 0.000001634 0.000002191 0.000009589 0.000001494 0.000002044 -0.000011254 -0.000000507 0.000019020 -0.000008482 -0.000013259 0.000019474 0.000008637 -0.000011394 0.000017646 -0.000000983 0.000014327 0.000046724 -0.000040816 -0.000000066 152.1058 AuxInfo=1/0/N:9,4,5,7,8,10,11,3,6,12,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.1/rA:20OO1C3C3C3C3C3C3CC2C2C3HHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s3;s6;s10;s1s2s11;s4;s5;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000259404 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:9,4,5,7,8,10,11,3,6,12,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.1/rA:20OO1C3C3C3C3C3C3CC2C2C3HHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s3;s6;s10;s1s2s11;s4;s5;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5359.inp" -scrdir="/scratch/" chk=000259404-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 000259404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000239 0.000048 0.016957 0.003890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.488275e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.3343781973 136 320 136 42 42 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:9,4,5,7,8,10,11,3,6,12,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.1/rA:20OO1C3C3C3C3C3C3CC2C2C3HHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s3;s6;s10;s1s2s11;s4;s5;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.333143 0.000000 7.648512 7.734456 0.000000 7.241891 6.923628 1.420928 0.000000 6.821484 7.306809 1.421019 2.437898 0.000000 4.841993 4.917990 2.864054 2.457429 2.457364 0.000000 5.938761 5.517026 2.464379 1.406964 2.821734 1.426178 0.000000 5.414583 5.993943 2.464480 2.821841 1.406942 1.426193 2.454150 0.000000 9.149061 9.237788 1.516892 2.556600 2.556272 4.380734 3.854567 3.854370 0.000000 3.477197 3.541737 4.292746 3.765322 3.765134 1.428693 2.480426 2.480226 5.809403 0.000000 2.351850 2.402459 5.531462 4.955617 4.951372 2.667415 3.612141 3.606343 7.048099 1.238737 0.000000 1.408215 1.257620 6.963680 6.338661 6.364302 4.099851 4.963629 4.996604 8.480251 2.671456 1.433890 0.000000 8.105718 7.541120 2.178453 1.096357 3.432954 3.447389 2.167544 3.918190 2.759073 4.645354 5.772738 7.096523 0.000000 7.428135 8.159685 2.178484 3.432923 1.096393 3.447405 3.918119 2.167597 2.758374 4.645210 5.766388 7.137419 4.341045 0.000000 5.926507 5.076267 3.456541 2.177790 3.916619 2.180625 1.094900 3.444843 4.733188 2.702026 3.584388 4.766389 2.501943 5.012997 0.000000 4.957562 5.957013 3.456822 3.916685 2.178084 2.180304 3.444615 1.094861 4.733157 2.701194 3.573496 4.826497 5.013026 2.502521 4.346676 0.000000 9.501503 9.805863 2.179773 3.430225 2.723135 4.901571 4.612485 4.110375 1.103863 6.306501 7.530949 8.959988 3.752650 2.516732 5.564484 4.817579 0.000000 9.727565 9.600185 2.179935 2.721701 3.431871 4.902007 4.109613 4.613923 1.103823 6.307028 7.533459 8.947118 2.513748 3.754949 4.815857 5.566629 1.788665 0.000000 9.576599 9.666355 2.172056 3.084379 3.079885 4.871526 4.344582 4.341391 1.107566 6.273057 7.496377 8.916057 3.194688 3.186755 5.181395 5.176881 1.780361 1.780387 0.000000 0.996729 2.387065 8.611973 8.147633 7.812453 5.782760 6.813234 6.405905 10.118033 4.388337 3.201097 1.961184 8.972176 8.424787 6.705680 5.951706 10.487060 10.673027 10.541112 0.000000 C10H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:9,4,5,7,8,10,11,3,6,12,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.1/rA:20OO1C3C3C3C3C3C3CC2C2C3HHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s3;s6;s10;s1s2s11;s4;s5;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 3.6421089 0.3242746 0.2983279 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= 3916 NPrTT= 20376 LenC2= 3497 LenP2D= 12243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.346436289280 -535.304595374275 0.041840915005 -535.446051851686 -0.141456477411 -535.088357933384 0.357693918302 -535.550014096687 -0.461656163303 -535.565082502213 -0.015068405526 -535.572713817900 -0.007631315687 -535.573262800971 -0.000548983070 -535.573287444450 -0.000024643480 -535.573289682121 -0.000002237671 -535.573246662248 0.000043019873 -535.573246817109 -0.000000154861 -535.573246785748 0.000000031361 -535.573246834561 -0.000000048813 -535.573246842575 -0.000000008014 -535.573246842663 -0.000000000088 -535.573246842727 -0.000000000064 -535.573246842737 -0.000000000010 -535.573246843 18 5.328847513745e+02 -2.387370987776e+03 7.495786113619e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 7.67D+02 2.46D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 3.04D+02 4.79D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 2.04D+00 2.28D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 1.38D-03 7.08D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 3.30D-07 7.32D-05. 11 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 4.19D-11 1.21D-06. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 4.11D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.763 -2.999 104.240 -0.685 0.003 48.947 481.697 -21.766 225.157 -1.317 -0.023 70.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT502.900S 2018-02-21T03:35:46.000+01:00 -18.81040 -18.76876 -10.05342 -9.94871 -9.94209 -9.93897 -9.93113 -9.92889 -9.92877 -9.92256 -9.92248 -9.90767 -1.01516 -0.93506 -0.80329 -0.74221 -0.70563 -0.69500 -0.65363 -0.61339 -0.56781 -0.55560 -0.50777 -0.48604 -0.43670 -0.43016 -0.41281 -0.39928 -0.39795 -0.39184 -0.38931 -0.35843 -0.34697 -0.34476 -0.32979 -0.31794 -0.28656 -0.27356 -0.26770 -0.24629 -0.23349 -0.22332 -0.10422 -0.05618 -0.03730 -0.01571 0.04821 0.05650 0.07699 0.08717 0.11743 0.11897 0.12385 0.13519 0.13806 0.14411 0.14777 0.15728 0.16332 0.18152 0.18352 0.22234 0.23265 0.24628 0.25007 0.25308 0.25946 0.28601 0.28812 0.30752 0.31501 0.32728 0.33014 0.33999 0.34620 0.35076 0.36005 0.37943 0.38898 0.39230 0.39533 0.40104 0.41373 0.43313 0.43982 0.47411 0.49081 0.49419 0.51399 0.54485 0.56077 0.59056 0.60248 0.60657 0.63137 0.64594 0.66723 0.67376 0.73422 0.74675 0.77473 0.79841 0.81457 0.85574 0.86910 0.89043 0.90447 0.93227 0.94496 0.95857 0.98642 1.02806 1.04735 1.05409 1.07192 1.11698 1.14783 1.16053 1.21140 1.26054 1.32107 1.43821 1.55977 1.68084 22.22282 22.40823 22.50546 22.55269 22.56842 22.62520 22.65678 22.69284 22.75801 22.80751 41.43989 41.52770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.404183 -0.225575 0.430617 -0.367792 -0.365243 0.345428 -0.370441 -0.374994 -0.799172 0.021104 -0.075500 0.114527 0.238083 0.237625 0.256365 0.256075 0.229838 0.230004 0.242544 0.380689 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.023494 -0.225575 0.430617 -0.129708 -0.127618 0.345428 -0.114076 -0.118920 -0.096786 0.021104 -0.075500 0.114527 0.00000 -1.62831454e+00 5.10476226e-01 2.67660018e-02 2.44763016e+02 -2.99884611e+00 1.04240224e+02 -6.85284710e-01 2.59862219e-03 4.89465064e+01 -7.4172 -3.4868 -0.0010 -0.0006 -0.0005 8.6968 13.4652 36.9559 49.7148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8421 36.9517 49.6630 55.6867 149.0145 161.9794 268.4089 278.1905 327.3692 401.8913 433.4146 486.2269 505.0243 548.4887 574.2489 579.2091 636.6438 640.3613 698.9768 721.0117 783.8161 837.2776 853.0918 876.3529 967.8882 983.1048 986.9653 1011.1142 1045.6356 1049.6475 1122.7288 1193.5913 1224.7860 1233.7117 1306.2938 1331.5151 1354.0635 1397.5518 1412.9778 1466.7259 1472.3239 1503.5631 1559.8946 1607.0809 1626.1557 2248.5174 2977.7263 3059.9595 3090.8200 3129.5760 3131.3786 3159.1692 3163.5170 3506.2563 1.0279 6.7943 5.9600 4.9950 5.0531 7.5181 4.8024 7.5444 2.7490 2.8509 3.9035 6.0162 6.0717 2.7051 10.8818 1.3103 4.5875 7.0757 8.6932 2.9744 5.0977 1.4723 1.2481 8.2270 1.3326 1.3821 1.4048 2.9431 1.8359 2.1870 1.3293 1.1117 3.0560 2.0630 1.3139 4.0966 4.2978 1.2198 3.4940 1.1045 1.0564 2.7842 5.4746 7.0751 7.2947 11.9778 1.0391 1.0943 1.1001 1.0887 1.0888 1.0959 1.0973 1.0638 0.0001 0.0055 0.0087 0.0091 0.0661 0.1162 0.2038 0.3440 0.1736 0.2713 0.4320 0.8380 0.9124 0.4795 2.1142 0.2590 1.0955 1.7095 2.5024 0.9110 1.8453 0.6081 0.5352 3.7226 0.7355 0.7870 0.8062 1.7728 1.1826 1.4196 0.9872 0.9332 2.7010 1.8501 1.3210 4.2793 4.6427 1.4037 4.1100 1.4000 1.3492 3.7084 7.8486 10.7662 11.3653 35.6795 5.4286 6.0368 6.1919 6.2825 6.2902 6.4441 6.4703 7.7057 0.6380 0.9648 0.9313 0.7588 0.3628 1.9626 4.0318 1.0966 0.2198 0.0270 2.3050 14.0255 32.6714 60.9287 0.1595 90.8770 24.6840 0.2928 45.7129 3.3598 0.5005 57.6896 0.0079 21.8942 3.7496 0.0222 0.2148 2.2027 268.8082 342.9372 10.1240 7.0216 2.2522 5.0068 0.6442 96.8400 0.6268 13.6565 4.1973 15.5152 13.8184 25.0908 0.0984 378.4503 104.0781 554.7096 26.0724 20.9708 15.8545 9.3724 18.4175 16.6339 1.1422 58.3264 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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