Gaussian 09 GINC-KIMIK2031 CBGUSER 000070019 EM64L-G09RevD.01 10-Jun-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 184.10459999999995 0 1 AuxInfo=1/0/N:14,12,13,9,10,11,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:26OOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s6s8;s7s8;s4s5;s1;s2;s3;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13658.inp" -scrdir="/scratch/" chk=000070019.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 000070019 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 6 12 7 13 8 14 11 6 7 11 9 10 9 10 15 16 17 18 19 20 21 22 23 24 25 26 1.363 1.4259 1.3631 1.4259 1.361 1.4268 1.2318 1.3949 1.3948 1.4585 1.3949 1.3948 1.3949 1.3949 1.085 1.085 1.103 1.0934 1.0946 1.0946 1.0954 1.0954 1.0952 1.0953 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 7 8 6 6 7 1 1 5 2 2 5 3 3 9 6 6 8 7 7 8 4 4 5 1 1 1 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 13 14 7 11 11 5 9 9 5 10 10 9 10 10 8 15 15 8 16 16 5 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.0018 116.999 117.0728 119.9956 120.0 120.0044 120.9611 119.0335 120.0055 120.9574 119.036 120.0065 119.9945 120.0017 120.0038 119.9907 116.6159 123.3933 119.9979 123.867 116.1351 122.9329 120.1632 116.8116 108.2368 110.997 110.3292 108.6195 108.6186 109.9723 111.6892 111.685 107.0504 112.4964 106.7604 106.7516 111.5683 107.1508 111.5647 106.9465 112.3088 106.9407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 12 12 6 6 6 13 13 7 7 7 14 14 8 8 8 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 2 2 5 5 3 3 10 10 3 3 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 6 6 12 12 12 7 7 13 13 13 8 8 14 14 14 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 5 9 18 19 20 5 10 21 22 23 9 10 24 25 26 1 9 1 9 2 10 2 10 4 17 4 17 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 16 -90.0054 90.0022 176.7553 57.6419 -64.523 179.9961 -0.0155 63.4868 -63.4759 -179.9881 -0.0059 179.9965 -63.2257 -179.9695 63.2958 -179.9923 0.0 -0.0375 179.9548 179.989 0.0007 0.0342 -179.9541 -30.0302 153.4633 149.9246 -26.5819 179.9917 0.0825 -0.0007 -179.91 -179.9892 0.0125 -0.0007 -179.9991 -179.9969 -0.0941 0.0007 179.9035 179.9976 -0.0039 0.0 179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5470 LenP2D= 18582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.36D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00470 0.00741 0.01339 0.01390 0.01925 0.02005 0.02107 0.02153 0.02157 0.02164 0.02174 0.02203 0.02209 0.02499 0.04068 0.07089 0.09694 0.10091 0.10487 0.10729 0.10736 0.10986 0.14991 0.15592 0.15862 0.15947 0.16001 0.16002 0.16006 0.16030 0.16040 0.16071 0.16120 0.16577 0.21754 0.22392 0.23494 0.24093 0.24579 0.24945 0.25382 0.25942 0.30349 0.32204 0.33620 0.34166 0.34201 0.34205 0.34208 0.34235 0.34269 0.34356 0.34442 0.34779 0.35509 0.35764 0.36806 0.40014 0.40825 0.41628 0.41741 0.43100 0.45656 0.46237 0.47589 0.48860 0.50342 0.53297 0.58727 0.90984 0.99462 RFO step: Lambda=-1.19397978D-07. 1 2 3 0.00132259 0.00000156 0.00000000 0.00000084 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.62662 2.79351 2.64549 2.77002 2.63672 2.77498 2.40202 2.71757 2.74052 2.78422 2.67934 2.64868 2.65875 2.68221 2.06323 2.06221 2.09778 2.08064 2.07986 2.09067 2.09108 2.09123 2.07788 2.09091 2.07758 2.09042 2.12195 2.06371 2.05458 2.02819 2.20466 2.04066 2.20475 1.96029 2.11810 2.00926 2.13537 2.13830 2.16913 2.00109 2.11249 2.09032 2.04619 2.14576 2.07376 2.14620 2.06320 2.21451 2.08588 1.98132 1.82112 1.91851 1.92530 1.95544 1.92439 1.91727 1.93992 1.93967 1.83099 1.91672 1.91823 1.91671 1.93820 1.83307 1.93810 1.91768 1.91562 1.91977 -0.65102 2.50058 -2.71504 1.46841 -0.64842 -3.08560 0.03221 1.04930 -1.09113 3.12165 0.04178 -3.13274 -1.10366 3.10750 1.03304 3.04443 -0.10800 -0.25164 2.87912 -3.07587 0.08956 0.20522 -2.91254 -0.10520 3.09557 2.88095 -0.20147 -3.09811 -0.00103 0.05292 -3.13319 -3.13066 0.00270 -0.01461 3.11875 3.13461 0.04018 0.02794 -3.06648 3.12668 -0.00707 -0.04666 3.10277 0.00006 0.00007 0.00005 0.00006 0.00008 0.00003 -0.00003 0.00002 0.00005 -0.00001 -0.00006 0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00006 0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00017 0.00001 -0.00005 0.00009 -0.00002 -0.00005 0.00015 0.00000 -0.00006 -0.00011 0.00006 0.00009 -0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00030 -0.00001 0.00016 -0.00006 -0.00015 0.00010 -0.00046 0.00041 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00004 -0.00006 0.00020 -0.00013 -0.00002 0.00002 0.00000 -0.00005 0.00010 -0.00004 0.00002 -0.00020 0.00001 0.00003 0.00015 -0.00002 0.00004 0.00001 -0.00005 -0.00006 0.00004 0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00007 0.00001 -0.00140 -0.00108 0.00123 0.00128 0.00143 -0.00038 -0.00040 0.00092 0.00095 0.00095 0.00002 0.00001 -0.00009 -0.00010 -0.00013 -0.00018 -0.00053 -0.00112 -0.00147 0.00050 0.00052 0.00137 0.00139 0.00218 0.00203 0.00122 0.00107 -0.00010 -0.00009 0.00020 0.00022 -0.00016 -0.00021 -0.00018 -0.00023 0.00016 0.00013 0.00017 0.00014 -0.00017 -0.00012 -0.00018 -0.00013 0.00017 0.00009 0.00009 0.00020 0.00008 0.00009 0.00000 -0.00005 0.00007 0.00001 -0.00016 0.00003 0.00004 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00035 0.00011 -0.00014 -0.00002 -0.00007 0.00013 -0.00015 0.00004 0.00012 0.00005 0.00000 -0.00005 -0.00007 -0.00001 0.00007 -0.00009 0.00014 -0.00005 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00004 0.00006 -0.00003 0.00004 -0.00001 0.00005 -0.00011 -0.00007 -0.00003 0.00003 0.00006 0.00003 -0.00001 -0.00005 -0.00009 0.00000 0.00003 0.00008 0.00003 -0.00069 -0.00067 0.00168 0.00168 0.00180 0.00037 0.00035 -0.00039 -0.00039 -0.00038 0.00009 0.00000 -0.00020 -0.00016 -0.00013 0.00011 0.00009 0.00040 0.00037 -0.00002 0.00001 -0.00025 -0.00023 -0.00061 -0.00086 -0.00034 -0.00058 -0.00014 -0.00021 -0.00011 -0.00019 -0.00006 -0.00010 -0.00008 -0.00012 -0.00005 0.00002 0.00004 0.00012 0.00014 0.00018 0.00006 0.00009 0.00012 0.00025 0.00011 0.00015 0.00016 0.00006 -0.00005 0.00010 0.00007 -0.00005 -0.00026 0.00009 0.00013 -0.00009 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00066 0.00010 0.00002 -0.00009 -0.00022 0.00023 -0.00062 0.00045 0.00016 0.00005 0.00000 -0.00005 -0.00006 -0.00006 0.00012 -0.00015 0.00034 -0.00018 -0.00004 0.00007 -0.00003 -0.00006 0.00009 0.00000 0.00008 -0.00023 0.00006 0.00003 0.00020 -0.00012 -0.00003 -0.00002 -0.00003 0.00000 0.00006 0.00001 0.00000 -0.00010 0.00002 0.00003 0.00001 0.00004 -0.00209 -0.00175 0.00292 0.00296 0.00322 -0.00001 -0.00005 0.00053 0.00056 0.00057 0.00011 0.00001 -0.00029 -0.00026 -0.00026 -0.00007 -0.00044 -0.00073 -0.00110 0.00048 0.00052 0.00111 0.00115 0.00157 0.00117 0.00088 0.00049 -0.00024 -0.00029 0.00009 0.00003 -0.00022 -0.00031 -0.00027 -0.00035 0.00011 0.00015 0.00021 0.00026 -0.00003 0.00006 -0.00012 -0.00004 2.62675 2.79376 2.64560 2.77017 2.63689 2.77504 2.40197 2.71767 2.74059 2.78417 2.67908 2.64876 2.65888 2.68212 2.06322 2.06220 2.09778 2.08062 2.07984 2.09064 2.09107 2.09122 2.07787 2.09091 2.07757 2.09042 2.12129 2.06380 2.05460 2.02810 2.20443 2.04089 2.20414 1.96074 2.11826 2.00931 2.13537 2.13825 2.16907 2.00103 2.11261 2.09017 2.04653 2.14557 2.07372 2.14627 2.06316 2.21445 2.08596 1.98131 1.82120 1.91828 1.92535 1.95546 1.92459 1.91715 1.93989 1.93966 1.83097 1.91672 1.91829 1.91672 1.93820 1.83297 1.93812 1.91771 1.91563 1.91981 -0.65311 2.49882 -2.71212 1.47137 -0.64520 -3.08560 0.03216 1.04983 -1.09056 3.12222 0.04189 -3.13273 -1.10395 3.10724 1.03278 3.04436 -0.10844 -0.25237 2.87802 -3.07539 0.09008 0.20633 -2.91139 -0.10363 3.09675 2.88183 -0.20098 -3.09835 -0.00133 0.05301 -3.13316 -3.13088 0.00239 -0.01487 3.11840 3.13471 0.04033 0.02816 -3.06623 3.12666 -0.00702 -0.04678 3.10273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000022 0.005950 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.394831e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 6 12 7 13 8 14 11 6 7 11 9 10 9 10 15 16 17 18 19 20 21 22 23 24 25 26 1.3899 1.4783 1.3999 1.4658 1.3953 1.4685 1.2711 1.4381 1.4502 1.4733 1.4178 1.4016 1.4069 1.4194 1.0918 1.0913 1.1101 1.101 1.1006 1.1063 1.1066 1.1066 1.0996 1.1065 1.0994 1.1062 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 7 8 6 6 7 1 1 5 2 2 5 3 3 9 6 6 8 7 7 8 4 4 5 1 1 1 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 13 14 7 11 11 5 9 9 5 10 10 9 10 10 8 15 15 8 16 16 5 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 121.5786 118.2416 117.7187 116.2066 126.3175 116.9214 126.323 112.3162 121.3583 115.1219 122.3479 122.5155 124.282 114.6541 121.0367 119.7667 117.2383 122.9428 118.8175 122.9683 118.2125 126.8823 119.5119 113.5212 104.3425 109.9226 110.3114 112.0382 110.2596 109.8516 111.1493 111.1352 104.9082 109.8199 109.9065 109.8193 111.051 105.0272 111.0451 109.8751 109.7567 109.9947 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 12 12 6 6 6 13 13 7 7 7 14 14 8 8 8 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 2 2 5 5 3 3 10 10 3 3 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 6 6 12 12 12 7 7 13 13 13 8 8 14 14 14 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 5 9 18 19 20 5 10 21 22 23 9 10 24 25 26 1 9 1 9 2 10 2 10 4 17 4 17 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 -37.3007 143.2724 -155.5601 84.1337 -37.1518 -176.7916 1.8454 60.1205 -62.5169 178.8573 2.3939 -179.4928 -63.2348 178.0468 59.1889 174.4327 -6.1881 -14.418 164.9612 -176.2342 5.1312 11.7581 -166.8764 -6.0274 177.3633 165.0661 -11.5432 -177.5085 -0.0592 3.0322 -179.5185 -179.3736 0.1548 -0.837 178.6914 179.5998 2.3023 1.601 -175.6965 179.1458 -0.4052 -2.6736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,12,13,9,10,11,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:26OOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s6s8;s7s8;s4s5;s1;s2;s3;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.799265 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80727 -18.80691 -18.77077 -18.73737 -9.97925 -9.97769 -9.96889 -9.96227 -9.95750 -9.95670 -9.93974 -9.90494 -9.90462 -9.90053 -1.00796 -1.00618 -0.98083 -0.94618 -0.79742 -0.72119 -0.70488 -0.66251 -0.65599 -0.64001 -0.57229 -0.55184 -0.52278 -0.50241 -0.48264 -0.46317 -0.45249 -0.44141 -0.43524 -0.43315 -0.41160 -0.40324 -0.39732 -0.38590 -0.36966 -0.36446 -0.35323 -0.34157 -0.33059 -0.31370 -0.30756 -0.29528 -0.29268 -0.25332 -0.22462 -0.21059 -0.20246 -0.17513 -0.07541 -0.03317 0.00409 0.04161 0.04558 0.07021 0.08242 0.09062 0.10718 0.11037 0.12610 0.14446 0.14950 0.15853 0.16206 0.16659 0.17166 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0.00152 -0.02313 0.03166 -0.03282 0.01579 0.02847 0.01369 0.03600 -0.01758 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13216 0.85958 0.93170 0.89130 1.26541 1.12440 1.09841 0.36753 0.26775 0.31432 1.13220 0.85948 0.93905 0.87907 1.18986 0.98000 1.30484 0.35377 0.13345 0.46336 1.13221 0.85946 0.94000 0.88019 1.06515 1.10442 1.30330 0.23606 0.24420 0.46620 1.13251 0.85917 0.97681 0.85773 1.24870 1.13622 0.99446 0.34426 0.31047 0.31833 1.17415 0.81387 0.74759 0.40293 0.92246 0.91242 0.85798 -0.06658 -0.10229 0.24851 1.17438 0.81376 0.77217 0.29502 0.90803 0.85529 0.79735 0.03634 -0.14201 0.17346 1.17437 0.81379 0.77573 0.28849 0.94730 0.81342 0.80947 -0.03241 -0.07248 0.19197 1.17439 0.81388 0.77924 0.26840 0.78266 0.97826 0.80253 -0.02720 -0.14886 0.18025 1.17420 0.81402 0.74236 0.53794 0.91678 0.93476 0.83779 0.11999 0.22180 0.30025 1.17416 0.81406 0.73849 0.54342 0.92102 0.92534 0.85060 0.16592 0.13796 0.29415 1.17452 0.81390 0.78936 0.47672 0.91177 0.87144 0.74907 0.13111 0.15116 0.15279 1.17431 0.81432 0.74922 0.66934 0.95676 0.92814 0.77415 0.17917 0.17985 0.10236 1.17427 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AuxInfo=1/0/N:14,12,13,9,10,11,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:26OOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s6s8;s7s8;s4s5;s1;s2;s3;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.919014 0.000000 4.809007 4.823618 0.000000 3.091903 3.979172 6.582912 0.000000 2.523489 2.405576 4.257565 2.456498 0.000000 1.389948 3.703439 3.751422 3.093303 1.438074 0.000000 3.777321 1.399935 3.660157 3.689812 1.450221 2.452177 0.000000 3.643395 3.731340 1.395293 5.201300 2.865450 2.443470 2.428375 0.000000 2.332142 4.219599 2.477470 4.472146 2.490070 1.417846 2.821041 1.406950 0.000000 4.223094 2.454406 2.369318 4.902597 2.500580 2.842915 1.401619 1.419364 2.460352 0.000000 3.148044 2.724885 5.702070 1.271092 1.473346 2.597794 2.491732 4.316797 3.865849 3.793132 0.000000 1.478262 5.372774 6.071368 2.830977 3.114906 2.503834 4.485079 4.851848 3.641089 5.205022 3.207636 0.000000 6.216682 1.465830 5.026847 5.419112 3.757317 4.911485 2.459779 4.264612 5.117949 2.845800 4.178498 6.769696 0.000000 5.011639 6.146264 1.468455 7.303409 5.165704 4.291851 4.878046 2.451375 2.874550 3.720015 6.604239 6.332485 6.468685 0.000000 2.465567 5.308969 2.796937 5.145896 3.455658 2.149276 3.911444 2.200515 1.091815 3.465178 4.733025 3.804853 6.192491 2.600308 0.000000 5.310320 2.757483 2.535887 5.846037 3.503280 3.933235 2.195474 2.161009 3.431320 1.091276 4.676908 6.276704 2.546888 4.002202 4.349588 0.000000 4.224443 2.222782 6.162973 2.058680 2.169914 3.520984 2.597928 4.827182 4.652491 3.993605 1.110098 4.225861 3.581325 7.229424 5.612059 4.684805 0.000000 2.050340 6.440015 6.622966 3.806387 4.147273 3.314325 5.484769 5.525833 4.212440 6.069554 4.295205 1.101028 7.814618 6.658466 4.096695 7.141644 5.319178 0.000000 2.122595 5.347433 6.717161 2.061014 3.219143 2.980742 4.657360 5.419289 4.288427 5.583958 2.821377 1.100614 6.800969 7.088637 4.580704 6.645547 3.803900 1.825655 0.000000 2.131815 5.040845 6.033375 3.115013 3.046898 2.688710 4.258560 4.811911 3.780326 5.013075 3.197857 1.106334 6.393457 6.422182 4.075694 6.025337 4.053504 1.811031 1.806188 0.000000 6.471509 2.131563 4.768922 5.820449 4.108114 5.129520 2.776010 4.175233 5.156092 2.831643 4.630261 7.215534 1.106553 6.205447 6.195982 2.351429 4.141171 8.237374 7.243292 6.978226 0.000000 6.466578 2.131450 4.790507 6.054171 4.150732 5.143674 2.792606 4.198777 5.174021 2.839911 4.784637 7.013567 1.106634 6.237593 6.199923 2.336048 4.288523 8.008552 7.195719 6.514796 1.810939 0.000000 6.965220 2.046224 6.126076 5.721655 4.449771 5.732647 3.329268 5.330347 6.097384 3.916400 4.546308 7.363454 1.099567 7.565570 7.183572 3.640752 3.721986 8.439667 7.272626 6.951940 1.806118 1.805221 0.000000 4.764476 6.435732 2.132571 7.321146 5.245267 4.229485 5.127280 2.787085 2.872779 4.100646 6.681897 5.956800 6.879564 1.106463 2.378425 4.503713 7.372727 6.164174 6.832267 5.973374 6.780550 6.566613 7.961668 0.000000 6.110803 6.872165 2.049934 8.338979 6.142492 5.356968 5.694323 3.323645 3.945057 4.418378 7.587565 7.425011 6.997408 1.099409 3.694217 4.457460 8.143673 7.739886 8.183642 7.481937 6.647518 6.685238 8.094504 1.805568 0.000000 4.760311 6.396320 2.132300 7.091117 5.180490 4.196185 5.086866 2.758414 2.848044 4.077268 6.533095 6.174037 6.842042 1.106203 2.406035 4.496090 7.243950 6.447276 6.855776 6.453130 6.500554 6.778732 7.919492 1.809811 1.806678 0.000000 0.7625111 0.5726042 0.3379010 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5430 LenP2D= 18383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.54D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.994897977805 -687.974058974443 0.020839003362 -688.144219481038 -0.170160506594 -688.181111001580 -0.036891520542 -688.215108651038 -0.033997649458 -688.216340603057 -0.001231952019 -688.216404205774 -0.000063602717 -688.216418561615 -0.000014355841 -688.216420145527 -0.000001583912 -688.216512732857 -0.000092587330 -688.216512824210 -0.000000091353 -688.216512898275 -0.000000074065 -688.216512964382 -0.000000066108 -688.216512977685 -0.000000013303 -688.216512978159 -0.000000000474 -688.216512978186 -0.000000000027 -688.216512978202 -0.000000000016 -688.216512978 17 6.861693962009e+02 -3.423123679078e+03 1.142297022066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97479516e+00 1.98326013e-01 -1.10018030e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006655043 -0.017655722 0.023653114 0.031810864 0.005976888 0.000343989 -0.021303830 0.024506121 -0.002152833 0.037816365 -0.025445178 0.016723912 0.026552364 0.006427356 -0.004554214 -0.020916536 0.006422295 0.000537240 -0.031622557 -0.000016687 -0.003846865 0.014648400 -0.012913862 0.002045151 0.008184307 -0.017571162 0.000202156 -0.021073799 0.003634633 -0.000432663 -0.011092222 0.023527833 -0.005280237 0.005931005 -0.008082631 -0.011243885 0.000870675 0.023594949 -0.002002989 -0.019411698 -0.010826615 0.001125750 -0.002314793 -0.003557375 0.000551990 -0.001139396 0.004114275 -0.000001779 -0.000144951 0.008623695 -0.005719009 0.003070439 -0.002442585 0.003873335 0.003981365 0.004833430 -0.006779594 -0.007098430 -0.003334951 -0.007609660 -0.007741268 -0.001947971 0.003550795 -0.007944950 -0.002294600 -0.003392144 0.006377621 0.001731796 -0.000033735 0.005259405 -0.006302295 -0.003118691 -0.004622645 0.004556890 -0.000422919 0.005269222 -0.005558526 0.003983783 0.037816365 0.012205449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.246040212771 -688.246062557560 -0.000022344789 -688.246062650234 -0.000000092674 -688.246049848736 0.000012801497 -688.246048902894 0.000000945843 -688.246050222034 -0.000001319140 -688.246050215364 0.000000006670 -688.246050235895 -0.000000020531 -688.246050236309 -0.000000000413 -688.246050236351 -0.000000000043 -688.246050236349 0.000000000002 -688.246050236 11 6.850675241998e+02 -3.382761701243e+03 1.122898923133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 V V V V V V V V V V V V V V V V V -18.808500 -18.806650 -18.791088 -18.740273 -9.985040 -9.983939 -9.983373 -9.965800 -9.960969 -9.960632 -9.932450 -9.918373 -9.910102 -9.907843 -0.985339 -0.983324 -0.966584 -0.927033 -0.786037 -0.712333 -0.700502 -0.653944 -0.649316 -0.633610 -0.571498 -0.545899 -0.515787 -0.494030 -0.472382 -0.451475 -0.443525 -0.427767 -0.426754 -0.421888 -0.403851 -0.399053 -0.388200 -0.383927 -0.370416 -0.359283 -0.355738 -0.337249 -0.327666 -0.309208 -0.303197 -0.299295 -0.296692 -0.265045 -0.235841 -0.203833 -0.199929 -0.185189 -0.083918 -0.034005 0.000193 0.028032 0.033901 0.050101 0.079839 0.086313 0.099115 0.107176 0.120558 0.132287 0.147166 0.158830 0.159368 0.160002 0.160690 0.165035 0.184129 0.187375 0.190164 0.202414 0.211858 0.218742 0.224244 0.231203 0.234189 0.245619 0.268139 0.281024 0.283309 0.288513 0.291247 0.296953 0.305091 0.315641 0.318745 0.338115 0.349353 0.359191 0.373493 0.389447 0.396091 0.402039 0.410310 0.413569 0.417429 0.430343 0.437801 0.445084 0.466442 0.479544 0.536426 0.549896 0.568158 0.582195 0.594388 0.614952 0.646264 0.680072 0.690292 0.723422 0.740633 0.755370 0.784332 0.796063 0.800503 0.816694 0.836719 0.849217 0.869199 0.892153 0.916838 0.925038 0.941270 0.956855 1.008867 1.024382 1.041999 1.043891 1.046489 1.069372 1.079518 1.091252 1.110628 1.118304 1.146666 1.160560 1.173890 1.210463 1.262996 1.286703 1.320002 1.414290 1.671804 1.723736 1.790328 1.811513 22.246333 22.497892 22.503033 22.517498 22.529785 22.566275 22.576478 22.692750 22.698867 22.774929 41.514603 41.550294 41.565302 41.566602 29.116357 29.116308 29.116655 29.117486 15.956507 15.956514 15.956667 15.955890 15.958248 15.958228 15.958186 15.953351 15.952712 15.952655 2.527233 2.550091 2.541569 2.668268 1.649441 1.710771 1.726849 1.648019 1.673864 1.663499 1.741524 1.676443 1.603461 1.730791 1.331894 1.620774 1.642763 1.312643 1.343601 1.184667 1.397593 1.320233 1.355921 1.434433 1.382297 1.156623 1.539191 2.030657 1.497993 1.636610 1.850068 2.120684 2.175757 2.075970 2.106179 1.809192 1.761094 2.309338 1.978052 1.716804 1.856853 2.121327 1.896443 1.992322 1.154617 1.179978 1.654353 1.827837 1.521593 1.261940 1.420186 1.442731 1.238616 1.918710 1.223937 1.573114 1.702044 1.201077 1.733269 1.540413 2.029406 1.117597 1.180801 1.981710 1.064058 1.770542 1.420890 2.108730 1.585320 1.479360 1.947189 1.771542 1.339677 2.180711 1.800985 1.798136 1.661687 1.576697 1.558666 1.755858 1.799702 1.977775 2.473392 1.840399 2.684416 2.197536 1.596364 1.491395 2.530913 1.840649 1.743875 2.142105 2.870181 1.851085 2.796678 2.532568 2.124377 2.551228 2.550214 2.489424 2.655685 2.569521 2.629621 2.518950 2.644424 2.806649 2.785108 2.883987 2.904482 2.710146 2.933176 2.773956 2.869219 2.706773 2.828367 2.709745 2.508777 2.555278 2.593598 2.703566 2.691666 2.961011 2.853558 2.885898 2.800815 2.716172 2.830672 2.798867 2.956656 2.832084 2.906762 2.960419 5.143143 5.285772 5.412292 5.447719 57.411622 57.391777 57.392112 57.398999 57.395054 57.398810 57.407748 57.397940 57.399466 57.383200 105.844098 105.843297 105.840925 105.841882 6.850675241998D+02 PT2628.200S 2017-06-10T15:29:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.252556 -0.235068 -0.231200 -0.178656 0.088968 0.316199 0.290353 0.396440 -0.599880 -0.565126 -0.221840 -0.527639 -0.560323 -0.562381 0.273989 0.273623 0.192738 0.244133 0.222772 0.208823 0.231332 0.227630 0.255131 0.226202 0.253618 0.232718 0.00000 -9.98394 -9.98337 -9.96580 -9.96097 -9.96063 -9.93245 -9.91837 -9.91010 -9.90784 -0.98534 -0.98332 -0.96658 -0.92703 -0.78604 -0.71233 -0.70050 -0.65394 -0.64932 -0.63361 -0.57150 -0.54590 -0.51579 -0.49403 -0.47238 -0.45148 -0.44353 -0.42777 -0.42675 -0.42189 -0.40385 -0.39905 -0.38820 -0.38393 -0.37042 -0.35928 -0.35574 -0.33725 -0.32767 -0.30921 -0.30320 -0.29929 -0.29669 -0.26504 -0.23584 -0.20383 -0.19993 -0.18519 -0.08392 -0.03400 0.00019 0.02803 0.03390 0.05010 0.07984 0.08631 0.09911 0.10718 0.12056 0.13229 0.14717 0.15883 0.15937 0.16000 0.16069 0.16504 0.18413 0.18738 0.19016 0.20241 0.21186 0.21874 0.22424 0.23120 0.23419 0.24562 0.26814 0.28102 0.28331 0.28851 0.29125 0.29695 0.30509 0.31564 0.31875 0.33811 0.34935 0.35919 0.37349 0.38945 0.39609 0.40204 0.41031 0.41357 0.41743 0.43034 0.43780 0.44508 0.46644 0.47954 0.53643 0.54990 0.56816 0.58219 0.59439 0.61495 0.64626 0.68007 0.69029 0.72342 0.74063 0.75537 0.78433 0.79606 0.80050 0.81669 0.83672 0.84922 0.86920 0.89215 0.91684 0.92504 0.94127 0.95686 1.00887 1.02438 1.04200 1.04389 1.04649 1.06937 1.07952 1.09125 1.11063 1.11830 1.14667 1.16056 1.17389 1.21046 1.26300 1.28670 1.32000 1.41429 1.67180 1.72374 1.79033 1.81151 22.24633 22.49789 22.50303 22.51750 22.52979 22.56628 22.57648 22.69275 22.69887 22.77493 41.51460 41.55029 41.56530 41.56660 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13230 0.85943 0.94163 0.89821 1.13164 1.10695 1.19738 0.28148 0.31874 0.40715 1.13231 0.85939 0.94269 0.90220 1.17529 0.95743 1.30240 0.38198 0.15448 0.47620 1.13233 0.85935 0.94625 0.90139 1.02456 1.10941 1.29488 0.23097 0.29304 0.47063 1.13254 0.85917 0.97398 0.86903 1.17429 1.22652 0.96358 0.33547 0.35486 0.36162 1.17424 0.81397 0.74070 0.45729 0.90182 0.87677 0.86338 -0.07271 -0.13210 0.27452 1.17450 0.81380 0.77449 0.35893 0.90218 0.82257 0.78319 -0.00161 -0.06866 0.17821 1.17449 0.81385 0.77474 0.35512 0.93174 0.79064 0.79263 -0.03969 -0.08479 0.20029 1.17449 0.81393 0.77922 0.31707 0.76752 0.96587 0.78904 -0.04296 -0.13416 0.19177 1.17423 0.81409 0.73981 0.55488 0.89387 0.93048 0.84485 0.11071 0.17521 0.28891 1.17420 0.81411 0.73745 0.55397 0.90878 0.91637 0.85130 0.14522 0.14699 0.29160 1.17459 0.81395 0.78741 0.48664 0.87464 0.94219 0.68213 0.10967 0.16141 0.17158 1.17438 0.81431 0.75093 0.69867 0.80705 0.96332 0.85676 0.12138 0.19650 0.14467 1.17435 0.81430 0.74922 0.69046 0.89455 0.76937 0.96963 0.17018 0.11361 0.18663 1.17435 0.81431 0.74928 0.69066 0.91743 0.75278 0.96446 0.19652 0.08836 0.18640 0.50959 0.21851 0.51015 0.21947 0.51183 0.26776 0.51431 0.25961 0.50203 0.20256 0.51206 0.27666 0.51103 0.26025 0.51143 0.26171 0.51257 0.23883 0.51145 0.26178 0.51274 0.23990 0.51098 0.25732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.274901 -0.284373 -0.262809 -0.251062 0.102113 0.262397 0.290979 0.378218 -0.527046 -0.539993 -0.204204 -0.527951 -0.532295 -0.534543 0.271906 0.270380 0.220410 0.226080 0.295409 0.211274 0.228717 0.226863 0.248606 0.226766 0.247359 0.231697 0.00000 -1.82898721e+00 3.97626699e-01 -6.24088218e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6488 1.0107 -1.5863 5.0149 -85.2965 -65.1195 -82.9522 4.5482 -6.1031 2.0654 -7.5071 12.6699 -5.1628 4.5482 -6.1031 2.0654 -56.9871 59.1888 23.5085 -4.9321 -26.5392 0.0781 9.6709 2.5450 -3.9169 13.2700 -2203.4848 -1476.0084 -170.3510 134.0871 12.9598 -22.2274 13.5218 80.1113 9.6235 -560.3409 -394.5655 -309.6396 6.5602 5.0920 -2.4447 0 -688.2460502 6.428E-9 3.754E-5 -5.581355,9.4197863,-3.8384313,3.3814989,-4.5374894,1.5355857 C01 [X(C10H12O4)] -1.8289872 0.3976267 -0.6240882 @ 0.000026629 -0.000046767 0.000103893 0.000023908 -0.000002231 -0.000039238 -0.000058074 0.000018537 -0.000000124 -0.000019914 0.000011346 -0.000018905 0.000095639 -0.000024737 -0.000001973 -0.000163337 0.000044450 -0.000043012 -0.000017729 -0.000026190 0.000006351 0.000075811 0.000056949 -0.000005909 0.000103153 -0.000046455 0.000002422 -0.000041322 -0.000013256 0.000002209 0.000004569 -0.000001716 0.000061279 0.000035219 -0.000007851 -0.000085727 -0.000044280 0.000070758 0.000018361 -0.000016017 -0.000043638 0.000013633 -0.000014399 0.000017235 -0.000005349 -0.000004248 -0.000010198 0.000007594 0.000000896 -0.000014543 -0.000020922 -0.000000456 0.000006368 -0.000000553 -0.000012360 0.000000380 -0.000007290 0.000011005 0.000011650 0.000014541 0.000003164 -0.000006996 -0.000005785 0.000008720 -0.000000977 0.000001919 -0.000000289 -0.000004958 -0.000001779 -0.000002498 0.000004190 0.000002062 0.000005955 0.000005955 0.000002945 0.000000254 0.000002694 -0.000000643 184.10459999999995 AuxInfo=1/0/N:14,12,13,9,10,11,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:26OOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s6s8;s7s8;s4s5;s1;s2;s3;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000070019 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,12,13,9,10,11,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:26OOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s6s8;s7s8;s4s5;s1;s2;s3;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4125.inp" -scrdir="/scratch/" chk=000070019-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 000070019 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000051 0.041300 0.007971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.887852e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.5492119778 164 384 164 52 52 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,12,13,9,10,11,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:26OOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s6s8;s7s8;s4s5;s1;s2;s3;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.919013 0.000000 4.809008 4.823618 0.000000 3.091903 3.979172 6.582912 0.000000 2.523489 2.405576 4.257566 2.456498 0.000000 1.389949 3.703439 3.751422 3.093304 1.438074 0.000000 3.777321 1.399935 3.660156 3.689812 1.450222 2.452177 0.000000 3.643395 3.731339 1.395294 5.201299 2.865450 2.443469 2.428374 0.000000 2.332142 4.219599 2.477470 4.472147 2.490071 1.417846 2.821041 1.406950 0.000000 4.223095 2.454406 2.369318 4.902597 2.500580 2.842915 1.401618 1.419364 2.460352 0.000000 3.148044 2.724885 5.702070 1.271092 1.473345 2.597794 2.491732 4.316796 3.865849 3.793132 0.000000 1.478261 5.372774 6.071368 2.830977 3.114905 2.503834 4.485078 4.851847 3.641088 5.205022 3.207635 0.000000 6.216681 1.465829 5.026847 5.419112 3.757316 4.911484 2.459779 4.264611 5.117949 2.845800 4.178498 6.769695 0.000000 5.011639 6.146263 1.468454 7.303409 5.165704 4.291851 4.878045 2.451375 2.874550 3.720015 6.604238 6.332484 6.468685 0.000000 2.465568 5.308969 2.796937 5.145897 3.455659 2.149276 3.911444 2.200516 1.091815 3.465179 4.733025 3.804853 6.192491 2.600308 0.000000 5.310320 2.757483 2.535888 5.846037 3.503280 3.933235 2.195474 2.161009 3.431320 1.091275 4.676908 6.276704 2.546888 4.002201 4.349589 0.000000 4.224443 2.222782 6.162973 2.058680 2.169914 3.520984 2.597928 4.827181 4.652491 3.993605 1.110098 4.225861 3.581324 7.229424 5.612059 4.684804 0.000000 2.050340 6.440015 6.622966 3.806387 4.147274 3.314325 5.484768 5.525833 4.212440 6.069554 4.295205 1.101028 7.814618 6.658466 4.096695 7.141644 5.319178 0.000000 2.122595 5.347433 6.717162 2.061014 3.219143 2.980743 4.657360 5.419289 4.288427 5.583958 2.821377 1.100615 6.800968 7.088637 4.580704 6.645547 3.803899 1.825655 0.000000 2.131815 5.040845 6.033375 3.115013 3.046898 2.688710 4.258559 4.811911 3.780326 5.013075 3.197857 1.106334 6.393456 6.422182 4.075693 6.025337 4.053504 1.811031 1.806188 0.000000 6.471509 2.131564 4.768921 5.820449 4.108114 5.129519 2.776010 4.175232 5.156092 2.831642 4.630261 7.215534 1.106553 6.205446 6.195982 2.351428 4.141170 8.237374 7.243292 6.978226 0.000000 6.466578 2.131451 4.790507 6.054171 4.150733 5.143674 2.792606 4.198776 5.174021 2.839911 4.784637 7.013567 1.106634 6.237592 6.199923 2.336048 4.288523 8.008552 7.195719 6.514796 1.810939 0.000000 6.965220 2.046224 6.126076 5.721655 4.449770 5.732646 3.329268 5.330346 6.097384 3.916400 4.546308 7.363454 1.099567 7.565570 7.183573 3.640752 3.721986 8.439667 7.272626 6.951940 1.806119 1.805221 0.000000 4.764476 6.435732 2.132572 7.321146 5.245267 4.229485 5.127280 2.787085 2.872779 4.100646 6.681897 5.956800 6.879564 1.106463 2.378425 4.503714 7.372727 6.164174 6.832267 5.973374 6.780550 6.566613 7.961668 0.000000 6.110804 6.872165 2.049934 8.338979 6.142492 5.356968 5.694323 3.323646 3.945057 4.418378 7.587565 7.425011 6.997408 1.099410 3.694217 4.457460 8.143673 7.739886 8.183642 7.481937 6.647517 6.685238 8.094504 1.805570 0.000000 4.760312 6.396321 2.132301 7.091118 5.180491 4.196185 5.086866 2.758415 2.848045 4.077268 6.533095 6.174037 6.842042 1.106203 2.406036 4.496090 7.243950 6.447276 6.855777 6.453131 6.500554 6.778733 7.919492 1.809811 1.806678 0.000000 C10H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,12,13,9,10,11,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:26OOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s6s8;s7s8;s4s5;s1;s2;s3;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7625112 0.5726042 0.3379010 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= 5886 NPrTT= 30220 LenC2= 5430 LenP2D= 18383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.54D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.038044698893 -688.097884156980 -0.059839458086 -688.145890547098 -0.048006390119 -687.816144896950 0.329745650148 -688.220773463032 -0.404628566082 -688.245525381612 -0.024751918580 -688.245907003754 -0.000381622143 -688.245918875590 -0.000011871835 -688.245934254240 -0.000015378651 -688.246026686951 -0.000092432711 -688.246026231110 0.000000455841 -688.246026927704 -0.000000696593 -688.246026952788 -0.000000025084 -688.246026984114 -0.000000031326 -688.246026984857 -0.000000000743 -688.246026984941 -0.000000000084 -688.246026984964 -0.000000000023 -688.246026984961 0.000000000003 -688.246026985 18 6.850677216259e+02 -3.382762192090e+03 1.122899231501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 5.24D+02 1.82D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.82D+02 2.33D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 9.06D-01 8.00D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 5.68D-04 2.55D-03. 54 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 7.46D-08 2.84D-05. 7 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 4.09D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 1.58D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.15D-15 Solved reduced A of dimension 375 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.420 -0.104 151.999 2.506 0.518 67.401 375.668 7.243 277.742 17.494 8.883 105.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1128S 2017-06-10T15:34:02.000+02:00 -18.80850 -18.80665 -18.79108 -18.74026 -9.98503 -9.98393 -9.98337 -9.96580 -9.96097 -9.96063 -9.93244 -9.91837 -9.91009 -9.90784 -0.98534 -0.98332 -0.96658 -0.92703 -0.78603 -0.71233 -0.70050 -0.65394 -0.64932 -0.63361 -0.57150 -0.54590 -0.51578 -0.49403 -0.47238 -0.45148 -0.44352 -0.42776 -0.42675 -0.42189 -0.40385 -0.39905 -0.38820 -0.38393 -0.37041 -0.35928 -0.35574 -0.33725 -0.32766 -0.30921 -0.30319 -0.29929 -0.29669 -0.26504 -0.23584 -0.20383 -0.19993 -0.18518 -0.08392 -0.03400 0.00020 0.02804 0.03390 0.05010 0.07984 0.08631 0.09913 0.10718 0.12055 0.13229 0.14717 0.15883 0.15937 0.16001 0.16069 0.16504 0.18414 0.18738 0.19017 0.20242 0.21186 0.21875 0.22425 0.23121 0.23417 0.24561 0.26815 0.28103 0.28332 0.28857 0.29125 0.29697 0.30511 0.31565 0.31877 0.33814 0.34935 0.35922 0.37355 0.38944 0.39609 0.40207 0.41035 0.41360 0.41745 0.43035 0.43787 0.44512 0.46646 0.47955 0.53640 0.54989 0.56815 0.58221 0.59439 0.61495 0.64627 0.68006 0.69028 0.72343 0.74063 0.75537 0.78434 0.79605 0.80050 0.81670 0.83672 0.84921 0.86920 0.89215 0.91685 0.92504 0.94128 0.95686 1.00887 1.02438 1.04200 1.04390 1.04649 1.06937 1.07951 1.09125 1.11064 1.11822 1.14665 1.16054 1.17389 1.21048 1.26299 1.28670 1.32001 1.41431 1.67181 1.72373 1.79034 1.81152 22.24634 22.49789 22.50303 22.51750 22.52979 22.56628 22.57648 22.69275 22.69888 22.77494 41.51461 41.55030 41.56531 41.56661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.274865 -0.284407 -0.262802 -0.251060 0.102091 0.262300 0.291059 0.378071 -0.526854 -0.539998 -0.204166 -0.527876 -0.532287 -0.534560 0.271866 0.270376 0.220407 0.226071 0.295378 0.211253 0.228712 0.226857 0.248600 0.226784 0.247349 0.231702 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.274865 -0.284407 -0.262802 -0.251060 0.102091 0.262300 0.291059 0.378071 -0.254988 -0.269622 0.016241 0.204826 0.171882 0.171274 0.00000 1.78708069e+00 3.40343100e-01 7.63834930e-01 1.78419782e+02 -1.03766487e-01 1.51999182e+02 2.50634764e+00 5.17928091e-01 6.74013915e+01 -7.4833 -4.7540 -0.0006 -0.0004 -0.0002 8.8245 54.5357 80.9120 96.3168 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.5139 80.9092 96.3111 112.0481 129.5977 161.7376 179.0662 186.9388 203.4911 212.7563 235.4041 263.7239 270.7095 299.3049 329.2308 362.7592 391.9716 432.1701 486.9607 512.2326 565.5268 614.0461 634.4661 668.4362 737.1503 780.6155 823.1616 851.8939 877.7663 889.0534 979.1011 981.9483 1033.7506 1075.4818 1112.9824 1113.5977 1115.3677 1135.4139 1153.0859 1161.6407 1166.7474 1195.1438 1224.0107 1293.7162 1361.5051 1406.3804 1414.8427 1422.9265 1440.8604 1444.6671 1451.3114 1460.3477 1467.3398 1468.1374 1474.4148 1478.3617 1484.9356 1555.4121 1590.3921 1613.0143 2968.9525 2971.6177 2976.2430 2981.6611 3061.1242 3064.2883 3092.2541 3126.0314 3130.6161 3132.5341 3187.0692 3192.4860 4.9527 3.0168 2.5699 3.6987 1.6063 3.6654 2.8673 2.4550 1.8492 2.0316 2.1100 2.7317 1.7471 3.1348 4.4110 5.3648 4.7261 5.3011 5.8900 6.4670 5.9524 4.2668 3.5028 4.3483 2.7354 5.0407 1.5365 2.0070 7.7970 7.5097 3.6313 2.5509 3.1631 5.3878 1.2583 1.2576 1.2441 1.8193 1.3780 1.4263 1.8085 2.5365 1.9322 5.1660 2.6630 1.7196 2.1168 1.4386 1.2206 1.4088 1.2300 1.7317 1.0535 1.0601 1.0933 1.2280 1.0808 7.3958 5.3325 6.8015 1.0325 1.0323 1.0807 1.0354 1.1044 1.1043 1.1011 1.1054 1.1004 1.1006 1.0912 1.0914 0.0087 0.0116 0.0140 0.0274 0.0159 0.0565 0.0542 0.0505 0.0451 0.0542 0.0689 0.1119 0.0754 0.1655 0.2817 0.4159 0.4278 0.5833 0.8229 0.9997 1.1216 0.9479 0.8308 1.1447 0.8757 1.8097 0.6134 0.8582 3.5394 3.4973 2.0510 1.4492 1.9916 3.6717 0.9184 0.9189 0.9119 1.3818 1.0795 1.1340 1.4505 2.1347 1.7056 5.0943 2.9085 2.0039 2.4966 1.7162 1.4931 1.7323 1.5265 2.1758 1.3365 1.3463 1.4003 1.5813 1.4041 10.5421 7.9467 10.4263 5.3622 5.3709 5.6402 5.4233 6.0972 6.1096 6.2034 6.3642 6.3540 6.3633 6.5305 6.5539 1.3469 9.5027 5.9301 1.0013 0.4918 4.4754 3.9241 10.9617 3.9969 4.0703 0.8376 4.9168 0.2375 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