Gaussian 09 GINC-KIMIK2027 CBGUSER 000298778 EM64L-G09RevD.01 18-Apr-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 172.09389999999996 0 1 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,13,2,3,4,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s8;s9s10;s1;s3s4s12;s7;s7;s8;s9;s10;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19178.inp" -scrdir="/scratch/" chk=000298778.chk nprocshared=4 mem=7GB #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 000298778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 12 6 12 7 22 13 23 13 6 7 8 9 14 15 10 16 11 17 11 18 19 13 20 21 1.4033 1.4302 1.4323 0.9923 1.3762 0.9962 1.2044 1.4065 1.5067 1.4003 1.3982 1.1071 1.1082 1.3992 1.092 1.3978 1.0859 1.3985 1.0888 1.0898 1.5181 1.1134 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 13 6 6 7 1 1 5 2 2 2 5 5 14 5 5 10 6 6 11 8 8 11 9 9 10 1 1 1 13 13 20 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 22 23 7 8 8 5 9 9 5 14 15 14 15 15 10 16 16 11 17 17 11 18 18 10 19 19 13 20 21 20 21 21 4 12 12 116.6037 109.5952 113.0146 121.2336 117.644 121.0997 115.201 121.9666 122.6692 110.4552 103.1977 109.1268 112.322 111.7887 109.5841 120.6966 119.223 120.0728 118.2984 121.0046 120.6908 120.3417 119.7285 119.9294 120.3501 119.6519 119.998 110.3742 102.5026 112.4025 110.8689 110.9683 109.4364 120.185 107.8912 131.9236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D44 D45 D46 12 12 6 6 6 22 22 22 23 23 7 7 8 8 6 6 6 8 8 8 6 6 7 7 1 1 5 5 5 5 16 16 6 6 17 17 8 8 18 18 1 1 20 20 21 21 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 6 12 12 12 7 7 7 13 13 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 9 13 20 21 5 14 15 4 12 1 9 1 9 2 14 15 2 14 15 10 16 10 16 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 3 4 3 4 3 4 -134.282 50.2469 77.4781 -164.3846 -46.9928 -60.7478 178.9979 62.528 0.3692 -179.7416 6.3344 -178.2299 -175.3801 0.0557 104.444 -140.9383 -17.2726 -73.7823 40.8353 164.501 -0.0346 -179.0312 178.2534 -0.7432 175.0524 -4.0507 -0.0789 -179.182 0.0393 -179.7309 179.0274 -0.7428 0.0808 -179.842 179.1868 -0.736 -0.0628 179.8598 179.7069 -0.3705 172.4156 -7.7132 59.54 -120.5887 -62.2954 117.5759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4573 LenP2D= 15927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.65D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00654 0.01077 0.01491 0.01833 0.01874 0.02002 0.02089 0.02094 0.02108 0.02110 0.02114 0.02140 0.03642 0.04467 0.05520 0.06593 0.07107 0.07384 0.08077 0.11763 0.12055 0.14261 0.15341 0.15532 0.15995 0.15999 0.16025 0.16226 0.19105 0.21869 0.22173 0.22529 0.23068 0.24034 0.24602 0.24686 0.26055 0.27946 0.31108 0.31949 0.32244 0.32791 0.32903 0.32923 0.34579 0.34820 0.34955 0.35243 0.36673 0.40935 0.41686 0.42121 0.43874 0.44968 0.45655 0.45913 0.46983 0.48832 0.49062 0.49965 0.78752 0.98161 RFO step: Lambda=-5.62140049D-07. 1 2 3 0.00194072 0.00000230 0.00000000 0.00000212 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 D44 D45 D46 2.70440 2.73402 2.78126 1.88390 2.63179 1.88172 2.35655 2.68353 2.87537 2.67685 2.66957 2.08398 2.09134 2.66921 2.07179 2.66965 2.07063 2.67163 2.06933 2.07023 2.89285 2.08577 2.09080 2.05615 1.89226 1.92529 2.11672 2.05074 2.11488 2.03178 2.12312 2.12640 1.95762 1.82473 1.93282 1.91852 1.92417 1.90308 2.12256 2.06521 2.09524 2.08315 2.10850 2.09123 2.08819 2.09759 2.09739 2.09524 2.08820 2.09968 1.94963 1.85978 1.98617 1.89246 1.89267 1.87972 2.14492 1.91735 2.22087 -2.37491 0.83164 1.39235 -2.82697 -0.75804 -1.05359 -3.13172 1.10418 0.01357 -3.11875 0.10528 -3.10141 -3.08015 -0.00364 1.56732 -2.69374 -0.59528 -1.52883 0.49330 2.59175 -0.00753 -3.12892 3.09029 -0.03111 3.08558 -0.02928 0.01248 -3.10239 0.00969 -3.13599 3.13075 -0.01493 -0.01021 -3.13911 3.10492 -0.02397 -0.00059 3.12822 -3.13810 -0.00929 -3.12604 0.02534 1.11291 -2.01890 -0.92346 2.22791 -0.00031 0.00012 0.00009 0.00009 0.00007 0.00005 0.00001 0.00004 0.00009 -0.00011 -0.00005 -0.00002 0.00004 0.00005 0.00001 0.00001 0.00003 -0.00006 -0.00001 0.00000 -0.00001 -0.00005 0.00001 -0.00018 0.00010 -0.00007 0.00000 0.00006 -0.00006 0.00008 0.00003 -0.00011 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00008 0.00000 -0.00008 -0.00005 0.00001 0.00004 0.00000 -0.00004 0.00005 0.00002 -0.00003 -0.00003 0.00002 -0.00003 0.00005 -0.00005 -0.00001 0.00006 -0.00001 0.00000 -0.00006 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00005 -0.00003 -0.00064 0.00036 0.00004 -0.00001 0.00022 -0.00001 -0.00010 0.00027 0.00011 -0.00018 -0.00012 0.00004 0.00008 0.00015 0.00003 0.00016 0.00007 -0.00013 0.00002 0.00005 0.00025 -0.00014 -0.00003 -0.00015 0.00021 -0.00004 -0.00003 0.00024 -0.00024 0.00003 0.00029 -0.00038 -0.00018 0.00049 0.00018 -0.00017 -0.00011 -0.00019 0.00004 -0.00002 -0.00002 0.00018 0.00015 -0.00033 -0.00018 0.00007 0.00011 0.00009 -0.00015 0.00005 -0.00009 0.00013 -0.00042 0.00015 -0.00016 0.00045 0.00015 -0.00022 0.00004 -0.00055 0.00049 -0.00180 -0.00159 -0.00119 0.00125 0.00125 0.00110 -0.00073 -0.00018 0.00168 0.00067 0.00106 0.00004 -0.00072 -0.00033 -0.00074 -0.00008 0.00031 -0.00010 -0.00013 0.00001 -0.00076 -0.00061 -0.00086 -0.00115 0.00021 -0.00008 -0.00001 -0.00039 -0.00016 -0.00054 -0.00036 0.00022 -0.00007 0.00051 0.00026 -0.00032 0.00064 0.00006 -0.00045 0.00013 -0.00064 -0.00006 -0.00117 -0.00059 -0.00037 0.00016 0.00002 0.00014 0.00002 0.00009 0.00005 0.00003 0.00025 -0.00016 -0.00002 -0.00010 0.00009 0.00009 0.00000 -0.00002 0.00003 -0.00008 -0.00005 -0.00002 -0.00013 -0.00010 0.00003 -0.00029 0.00047 -0.00029 -0.00009 0.00012 -0.00001 0.00014 0.00018 -0.00028 0.00021 -0.00069 0.00003 -0.00013 0.00049 0.00002 0.00008 -0.00009 0.00001 0.00024 0.00011 -0.00035 -0.00011 -0.00002 0.00014 -0.00004 -0.00022 0.00027 0.00000 -0.00049 -0.00001 0.00001 0.00015 0.00036 -0.00020 0.00005 0.00015 -0.00025 -0.00109 -0.00101 -0.00130 -0.00119 0.00151 0.00198 0.00232 0.00010 0.00012 -0.00058 0.00028 0.00003 0.00089 -0.00038 -0.00118 -0.00093 -0.00102 -0.00182 -0.00157 -0.00041 -0.00049 0.00020 0.00012 0.00008 0.00027 -0.00081 -0.00063 -0.00013 0.00026 -0.00005 0.00034 0.00024 -0.00016 0.00006 -0.00034 0.00023 0.00062 -0.00017 0.00023 0.00101 0.00104 0.00161 0.00164 0.00110 0.00113 -0.00101 0.00052 0.00006 0.00013 0.00024 0.00009 -0.00005 0.00030 0.00036 -0.00034 -0.00013 -0.00006 0.00017 0.00023 0.00002 0.00013 0.00010 -0.00022 -0.00003 0.00003 0.00011 -0.00024 0.00000 -0.00044 0.00068 -0.00034 -0.00012 0.00036 -0.00024 0.00018 0.00048 -0.00066 0.00004 -0.00020 0.00020 -0.00030 0.00038 -0.00016 0.00012 -0.00011 -0.00001 0.00042 0.00026 -0.00068 -0.00029 0.00005 0.00024 0.00005 -0.00037 0.00032 -0.00010 -0.00037 -0.00043 0.00016 -0.00001 0.00081 -0.00004 -0.00016 0.00020 -0.00080 -0.00060 -0.00280 -0.00289 -0.00238 0.00276 0.00322 0.00343 -0.00064 -0.00006 0.00110 0.00095 0.00108 0.00093 -0.00110 -0.00151 -0.00167 -0.00110 -0.00151 -0.00167 -0.00055 -0.00048 -0.00056 -0.00049 -0.00078 -0.00088 -0.00061 -0.00071 -0.00015 -0.00013 -0.00022 -0.00020 -0.00012 0.00005 -0.00001 0.00017 0.00049 0.00030 0.00047 0.00029 0.00056 0.00117 0.00097 0.00158 -0.00007 0.00054 2.70339 2.73454 2.78132 1.88404 2.63203 1.88181 2.35650 2.68384 2.87573 2.67651 2.66944 2.08392 2.09151 2.66944 2.07181 2.66978 2.07073 2.67142 2.06930 2.07026 2.89296 2.08552 2.09079 2.05571 1.89294 1.92495 2.11660 2.05110 2.11464 2.03195 2.12359 2.12574 1.95766 1.82453 1.93303 1.91822 1.92454 1.90292 2.12268 2.06510 2.09523 2.08357 2.10876 2.09055 2.08790 2.09764 2.09763 2.09529 2.08783 2.10000 1.94953 1.85941 1.98574 1.89262 1.89266 1.88053 2.14488 1.91719 2.22107 -2.37571 0.83104 1.38955 -2.82986 -0.76042 -1.05083 -3.12850 1.10760 0.01293 -3.11881 0.10637 -3.10046 -3.07906 -0.00271 1.56622 -2.69525 -0.59695 -1.52993 0.49179 2.59008 -0.00807 -3.12940 3.08973 -0.03160 3.08480 -0.03016 0.01187 -3.10309 0.00954 -3.13611 3.13053 -0.01513 -0.01034 -3.13905 3.10491 -0.02381 -0.00010 3.12852 -3.13763 -0.00901 -3.12548 0.02651 1.11388 -2.01732 -0.92353 2.22845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000053 0.006398 0.001941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.504907e-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 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 12 6 12 7 22 13 23 13 6 7 8 9 14 15 10 16 11 17 11 18 19 13 20 21 1.4311 1.4468 1.4718 0.9969 1.3927 0.9958 1.247 1.4201 1.5216 1.4165 1.4127 1.1028 1.1067 1.4125 1.0963 1.4127 1.0957 1.4138 1.095 1.0955 1.5308 1.1037 1.1064 -DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 7 13 6 6 7 1 1 5 2 2 2 5 5 14 5 5 10 6 6 11 8 8 11 9 9 10 1 1 1 13 13 20 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 22 23 7 8 8 5 9 9 5 14 15 14 15 15 10 16 16 11 17 17 11 18 18 10 19 19 13 20 21 20 21 21 4 12 12 117.8086 108.4185 110.3109 121.2788 117.4986 121.1738 116.4122 121.6455 121.8338 112.1634 104.5492 110.7427 109.923 110.2466 109.0385 121.6137 118.3278 120.0483 119.3558 120.8082 119.8184 119.6447 120.1832 120.1716 120.0483 119.6449 120.3028 111.7053 106.5573 113.7992 108.4299 108.442 107.7 122.8947 109.8562 127.2466 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D44 D45 12 12 6 6 6 22 22 22 23 23 7 7 8 8 6 6 6 8 8 8 6 6 7 7 1 1 5 5 5 5 16 16 6 6 17 17 8 8 18 18 1 1 20 20 21 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 6 6 12 12 12 7 7 7 13 13 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 5 9 13 20 21 5 14 15 4 12 1 9 1 9 2 14 15 2 14 15 10 16 10 16 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 3 4 3 4 3 -136.0723 47.6497 79.7757 -161.9735 -43.4328 -60.3662 -179.4346 63.2647 0.7775 -178.691 6.0319 -177.6976 -176.4793 -0.2088 89.801 -154.3397 -34.1073 -87.5955 28.2638 148.4962 -0.4312 -179.2741 177.0603 -1.7825 176.791 -1.6776 0.7149 -177.7537 0.5552 -179.6787 179.3785 -0.8554 -0.585 -179.8576 177.899 -1.3736 -0.034 179.2338 -179.8001 -0.5323 -179.1088 1.4518 63.7652 -115.6742 -52.9106 -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|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,13,2,3,4,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s8;s9s10;s1;s3s4s12;s7;s7;s8;s9;s10;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.639658 0.000000 3.597503 5.252223 0.000000 2.859377 3.080183 2.238601 0.000000 2.372411 2.414509 5.191584 3.515290 0.000000 1.403329 3.397190 4.332127 3.203985 1.406478 0.000000 2.788925 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0.07163 0.13866 -0.12774 0.19454 -0.05625 -0.06136 -0.45408 0.95373 0.44670 -0.40634 0.00271 -0.45995 0.09338 0.53246 0.27318 -0.03381 -0.03957 -0.14487 0.03460 0.12465 0.14807 -0.42412 0.12445 0.02860 0.08098 -0.07843 -0.00028 -0.06485 -0.03126 0.28777 -0.24070 0.02867 -0.10949 0.09062 0.03278 -0.01283 0.19186 0.05258 -0.17998 0.25606 0.29104 0.07240 -0.08365 -0.06485 0.05346 -0.08307 0.19488 0.06189 -0.08240 -0.09757 0.17587 -0.05636 0.10427 -0.06912 0.24629 0.12726 -0.32917 -0.39559 -0.22961 0.03988 -0.25183 -0.19004 -0.12116 -1.04850 -0.88054 -0.81377 -0.83963 -0.64579 0.31933 2.15559 0.91028 -0.07162 -0.15493 -0.38637 -1.41236 0.21896 -0.14024 0.26472 -0.15045 -0.00425 -0.03233 0.04676 0.01507 -0.01373 -0.00351 -0.03988 -0.01058 0.01718 0.00762 0.00052 0.01849 -0.08593 -0.00176 0.00030 0.00002 -0.00003 0.00000 0.00033 0.00013 -0.00009 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.06963 -0.03332 0.09774 0.00235 0.01020 -0.06969 -0.02605 0.07397 0.07241 0.14594 -0.07398 0.07574 0.06124 -0.04829 0.00517 -0.02294 -0.06276 0.03791 0.02493 -0.00860 0.01014 0.01509 -0.13377 0.01917 -0.04425 0.00759 0.01909 0.00682 -0.02660 -0.01248 0.01170 -0.00030 0.00215 -0.02306 0.00494 0.00092 -0.01011 0.02910 0.19995 0.03387 0.03449 -0.01407 -0.04294 0.02870 0.00506 0.01512 0.00080 -0.02972 0.01984 -0.06005 0.03060 0.03202 0.01087 -0.01253 -0.00469 -0.01848 0.02090 0.02685 0.03478 -0.03058 -0.04723 -0.00595 -0.06087 -0.02750 0.04641 0.02201 0.05761 0.03299 0.01107 0.03101 -0.00528 -0.03342 -0.04206 0.02818 0.00454 0.00411 -0.03355 -0.03602 0.04841 -0.03615 0.12522 0.08134 -0.03904 0.03652 0.06940 0.31764 -0.02344 0.04689 -0.04849 0.00805 -0.11191 0.00166 0.30866 -0.01505 -0.13899 0.28762 -0.07689 -0.58023 0.14516 0.33058 0.42142 -0.04775 0.04784 0.08614 0.34789 0.29470 -0.03299 0.59711 -0.42714 0.27951 -0.15172 -0.06731 -0.18280 0.03935 0.11968 -0.08795 0.01419 0.14531 -0.16818 0.06555 -0.45451 0.35514 0.08374 -0.04649 -0.00302 -0.01458 -0.00187 -0.00287 0.00102 -0.00187 -0.00187 -0.00199 -0.00125 -0.02279 0.01105 -0.00025 -0.00298 0.00040 -0.00012 -0.00014 0.00005 -0.00038 0.00151 0.00030 0.00015 0.00017 0.00016 0.00019 0.00011 0.00008 0.00981 -0.00295 -0.00466 0.00034 0.00160 -0.03107 -0.01125 0.03277 0.03145 0.06544 -0.03938 0.03955 0.04077 -0.03101 -0.00328 -0.00434 -0.03861 0.02084 0.01386 -0.00785 -0.00318 0.00709 -0.08994 0.01344 -0.03667 -0.00078 0.01826 0.00868 -0.02640 0.00939 0.01480 0.01237 0.00134 -0.03915 0.00560 0.00881 -0.05594 0.11831 1.22824 0.50935 0.28825 -0.13946 -0.52245 0.13590 0.07956 0.12539 -0.02092 -0.20058 0.24611 -0.58146 0.15388 0.34206 0.23451 0.01106 -0.04536 0.01546 0.13024 0.25418 0.22629 -0.25642 -0.23490 -0.03692 -0.33658 -0.17645 0.06682 0.29102 0.02121 0.13185 -0.35890 0.03753 0.21475 -0.16534 -0.06694 0.02155 0.14050 0.09247 -0.17102 -0.05620 0.16570 -0.31825 0.04530 -0.15730 0.09766 -0.08354 -0.07250 -0.13119 -0.09500 -0.01141 0.09966 0.26998 -0.02634 -0.15526 -0.06461 0.07576 -0.05609 -0.86348 0.06390 1.88246 -0.26180 -0.46578 -0.19789 0.21640 -0.15268 -0.25829 -0.38890 -0.36193 0.06302 0.08868 -0.13171 0.17035 -0.07200 -0.02541 -0.19810 0.12448 0.07087 -0.15460 -0.54401 -0.21643 -0.04258 -0.01871 0.23322 -0.24859 -0.09687 0.13629 -0.01857 0.00628 0.04065 -0.06195 0.00904 -0.00521 0.00601 -0.00337 0.00496 -0.00338 0.00713 -0.00403 0.01050 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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13227 0.85943 0.93889 0.90366 0.98267 1.29472 1.17874 0.16719 0.42541 0.40020 1.13230 0.85953 0.94278 0.89455 1.20396 1.16033 1.09333 0.41179 0.43567 0.31717 1.13231 0.85945 0.95051 0.87392 1.09818 1.22362 1.14493 0.31326 0.44414 0.36986 1.13243 0.85925 0.97226 0.83290 1.20905 1.06941 1.13997 0.40369 0.22418 0.36120 1.17435 0.81389 0.75897 0.39035 0.90107 0.89982 0.81136 -0.03479 -0.14282 0.15717 1.17442 0.81383 0.77286 0.32161 0.77779 0.96347 0.80939 0.03070 -0.07522 0.15153 1.17433 0.81419 0.73883 0.67585 0.94541 0.85431 0.82001 0.22887 0.12870 0.09610 1.17438 0.81402 0.75639 0.53470 0.89630 0.93896 0.78583 0.09137 0.15386 0.17990 1.17429 0.81410 0.74909 0.50562 0.90531 0.91896 0.82975 0.10912 0.13663 0.22798 1.17437 0.81416 0.75382 0.51396 0.91485 0.90997 0.80346 0.16813 -0.02334 0.22072 1.17439 0.81413 0.75581 0.51822 0.89129 0.93414 0.79376 0.03772 0.08909 0.21296 1.17433 0.81410 0.74648 0.64250 0.81899 0.90464 0.89926 0.11023 0.12327 0.15968 1.17462 0.81397 0.81844 0.19451 0.78323 0.84664 0.82930 0.09337 0.10007 0.13441 0.51484 0.27421 0.51326 0.26676 0.51633 0.23220 0.51903 0.25143 0.51874 0.24976 0.51856 0.25071 0.50260 0.22261 0.50762 0.24925 0.47731 0.15549 0.46828 0.14533 1.8854 3.7470 0.9628 4.3037 -61.5857 -81.9839 -74.6076 0.2491 2.1832 2.8495 11.1401 -9.2582 -1.8818 0.2491 2.1832 2.8495 43.5146 68.7442 -11.0029 -0.5952 -6.1175 24.4762 26.9716 2.4084 -11.6633 -9.8184 -1635.0805 -1045.9967 -322.0305 -69.9016 8.1434 -51.9938 -28.2463 -4.1356 -40.5907 -461.1525 -292.0095 -204.0030 -11.8458 -24.6663 -7.5229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,13,2,3,4,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s8;s9s10;s1;s3s4s12;s7;s7;s8;s9;s10;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.506912 0.000000 3.672870 5.179075 0.000000 2.842628 2.901380 2.319715 0.000000 2.423356 2.484146 5.320502 3.648407 0.000000 1.431106 3.352394 4.406197 3.301739 1.420065 0.000000 2.849968 1.471779 5.558587 3.550115 1.521580 2.564278 0.000000 3.712733 3.329346 6.372570 4.729828 1.416529 2.425019 2.559911 0.000000 2.482968 4.591609 4.781508 4.183846 2.475579 1.412677 3.870879 2.819805 0.000000 4.242344 4.568266 6.645426 5.384691 2.469675 2.813208 3.865237 1.412485 2.448403 0.000000 3.762072 5.084926 5.936194 5.150658 2.854406 2.438882 4.375203 2.443213 1.412717 1.413767 0.000000 1.446783 4.309147 2.394013 2.491856 3.618672 2.464366 4.046888 4.806655 3.019464 5.125586 4.385710 0.000000 2.464712 3.885657 1.392685 1.247032 3.988477 3.189287 4.169345 5.121034 3.842129 5.558000 5.011872 1.530828 0.000000 3.855801 2.048843 6.652459 4.585874 2.162160 3.428967 1.102795 2.692663 4.614852 4.091106 4.873946 5.121340 5.265965 0.000000 2.485773 2.131818 5.397803 3.607467 2.169203 2.728317 1.106689 3.413339 4.118863 4.605022 4.882820 3.713235 4.032470 1.799207 0.000000 4.583850 3.380039 7.190239 5.335053 2.163880 3.416106 2.745349 1.096345 3.916101 2.178972 3.438290 5.725874 5.906884 2.462117 3.721336 0.000000 2.738964 5.419486 4.526409 4.483748 3.467629 2.186744 4.750113 3.915125 1.095728 3.439675 2.176198 2.836119 3.843165 5.570017 4.827015 5.011460 0.000000 5.337136 5.372251 7.620777 6.348246 3.457602 3.908240 4.737975 2.179340 3.441497 1.095042 2.180370 6.198347 6.575081 4.787569 5.551428 2.512050 4.344895 0.000000 4.651644 6.145115 6.499255 5.996141 3.949897 3.431400 5.470697 3.439013 2.174155 2.182169 1.095519 5.089507 5.743780 5.950303 5.958059 4.348130 2.499545 2.516907 0.000000 2.054642 4.961220 2.671208 3.150138 4.441544 3.341919 4.654826 5.711077 3.934056 6.091152 5.336651 1.103740 2.151747 5.697232 4.081094 6.597158 3.626760 7.175260 6.011417 0.000000 2.146903 5.107778 2.588423 3.210337 4.045670 2.706322 4.791904 5.018457 2.698223 5.027068 4.034122 1.106402 2.153869 5.834499 4.585608 6.033132 2.164582 6.045959 4.533243 1.784636 0.000000 3.068497 0.996919 4.205825 1.910016 2.671243 3.120916 2.021671 3.678540 4.316106 4.731374 4.991572 3.583266 2.952478 2.883134 2.414916 3.970623 5.004699 5.617600 6.007647 4.254994 4.393274 0.000000 4.424911 5.301339 0.995765 2.418279 5.807210 5.064084 5.924157 6.803614 5.489867 7.131377 6.537053 3.276200 1.973289 6.985271 5.851702 7.532330 5.333853 8.058850 7.109762 3.575587 3.524854 4.304650 0.000000 1.1500921 0.5915836 0.4576898 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4561 LenP2D= 15843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.34D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.776006970425 -648.754837096465 0.021169873959 -648.962879962422 -0.208042865957 -648.969593444592 -0.006713482170 -649.025865915708 -0.056272471117 -649.028571949023 -0.002706033315 -649.028840202892 -0.000268253868 -649.028882717148 -0.000042514257 -649.028886353656 -0.000003636508 -649.028821223658 0.000065129998 -649.028821419795 -0.000000196137 -649.028821400732 0.000000019063 -649.028821455864 -0.000000055132 -649.028821463913 -0.000000008049 -649.028821464189 -0.000000000275 -649.028821464203 -0.000000000014 -649.028821464215 -0.000000000013 -649.028821464 17 6.466826396886e+02 -3.115705752109e+03 1.021904905793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.41775339e-01 1.47418165e+00 3.78811602e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000145442 -0.001409208 -0.009125231 0.008795866 -0.018985291 0.023151204 0.020735624 0.017417052 0.003890865 -0.034633162 -0.060951662 0.015385295 -0.002208438 -0.001176616 -0.007571654 -0.001461568 -0.005536047 -0.004416327 0.001202837 -0.000130399 -0.014707150 -0.005612345 -0.005950523 0.001053532 0.001780018 0.002026871 0.000803627 -0.010503128 -0.002645544 0.005007589 -0.003655873 0.010129031 0.005246495 0.002823501 0.001309503 -0.016918812 0.028147809 0.047915998 -0.010257309 -0.000357862 0.005450861 -0.001480232 -0.005148879 0.003046033 -0.003111486 -0.000789232 -0.002586199 -0.000319476 0.002100674 0.006111250 -0.000726198 -0.004196528 0.000254094 0.001695093 -0.001778908 0.003391099 0.001293964 0.002432772 0.002713165 0.011491104 0.005117975 -0.000999576 0.002025260 0.000951247 0.001690749 -0.000560099 -0.003596958 -0.001084640 -0.001850052 0.060951662 0.012913292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.039793722849 -649.039879546337 -0.000085823488 -649.039877755581 0.000001790755 -649.039880703259 -0.000002947678 -649.039949001298 -0.000068298039 -649.039949021570 -0.000000020272 -649.039949152925 -0.000000131355 -649.039949213006 -0.000000060081 -649.039949229708 -0.000000016702 -649.039949231063 -0.000000001355 -649.039949231069 -0.000000000006 -649.039949231063 0.000000000006 -649.039949231 12 6.460445874045e+02 -3.094522981731e+03 1.011695767377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842109 -18.803325 -18.802663 -18.725142 -10.070366 -9.993707 -9.969952 -9.928823 -9.916212 -9.915166 -9.913764 -9.908919 -9.908079 -1.051543 -0.983035 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1.961049 1.618947 1.997507 1.649016 2.155116 1.751894 1.647281 1.977870 1.849572 1.931398 2.387124 1.845577 2.511737 2.715966 2.125351 1.868906 2.290606 2.443789 2.040020 2.888115 2.768295 2.212344 2.095213 2.464189 2.521159 2.526507 2.706420 2.490137 2.618536 2.665068 2.918178 2.925877 2.757257 2.862606 2.943009 2.960461 2.967848 2.881955 2.841648 2.976929 3.026797 2.734460 2.811935 2.675697 2.732971 2.694960 2.848631 2.673493 2.752298 2.748958 2.762004 3.002363 2.924020 4.748698 5.128455 5.056557 5.371951 57.410366 57.404600 57.398895 57.395551 57.405635 57.395841 57.395166 57.393738 57.383338 105.854936 105.844509 105.843595 105.845889 6.460445874045D+02 PT1405.300S 2018-04-18T19:12:18.000+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 O O O O C C C C C C C C C H H H H H H H H H H -0.283186 -0.451423 -0.410179 -0.204341 0.270621 0.259618 -0.476602 -0.325715 -0.370841 -0.250099 -0.221496 -0.393483 0.211425 0.210957 0.219984 0.251474 0.229540 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2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85941 0.94080 0.91071 0.96877 1.28690 1.17869 0.17859 0.42595 0.40682 1.13235 0.85948 0.94515 0.90783 1.13483 1.15636 1.14480 0.34731 0.44763 0.38706 1.13236 0.85939 0.95479 0.88368 1.11607 1.20309 1.12910 0.34338 0.42862 0.35217 1.13251 0.85920 0.97313 0.85805 1.16787 1.05087 1.16732 0.41292 0.21324 0.40391 1.17439 0.81392 0.75842 0.40726 0.89367 0.89192 0.80396 -0.02706 -0.14433 0.15682 1.17447 0.81387 0.77154 0.34691 0.76301 0.95514 0.80549 0.03002 -0.08861 0.15986 1.17437 0.81419 0.73644 0.68634 0.90343 0.86371 0.83330 0.19218 0.13293 0.11995 1.17442 0.81405 0.75653 0.54426 0.89154 0.93141 0.78073 0.10326 0.15305 0.19240 1.17433 0.81412 0.74877 0.52089 0.89911 0.91220 0.82165 0.11108 0.12714 0.22822 1.17440 0.81418 0.75406 0.52578 0.91043 0.90163 0.79769 0.16255 -0.01409 0.22167 1.17442 0.81415 0.75578 0.53014 0.88372 0.92815 0.78947 0.03648 0.09414 0.21456 1.17434 0.81414 0.74536 0.63783 0.82082 0.90032 0.89674 0.10576 0.12394 0.15703 1.17471 0.81399 0.81893 0.21916 0.76226 0.84251 0.81167 0.10676 0.08325 0.13488 0.51663 0.27856 0.51323 0.27579 0.51463 0.24421 0.51475 0.26016 0.51547 0.25469 0.51568 0.25584 0.50616 0.21692 0.50729 0.25099 0.47177 0.15462 0.46903 0.13976 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 O O O O C C C C C C C C C H H H H H H H H H H -0.288939 -0.462799 -0.402664 -0.239017 0.271019 0.268290 -0.456840 -0.341636 -0.357514 -0.248298 -0.221031 -0.376278 0.231885 0.204803 0.210984 0.241156 0.225088 0.229837 0.228481 0.276921 0.241722 0.373615 0.391214 0.00000 6.66147236e-01 1.65970418e+00 3.47403042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6932 4.2185 0.8830 4.6306 -59.6894 -83.1365 -74.7407 2.3477 2.3008 3.4300 12.8328 -10.6143 -2.2185 2.3477 2.3008 3.4300 43.3692 70.5332 -9.7374 -8.4362 -3.6583 25.8074 27.9556 4.1448 -14.4355 -10.2657 -1684.8031 -1054.4688 -321.2818 -52.5370 -6.6551 -29.2835 -34.1492 -7.5402 -49.9657 -474.5096 -301.0157 -213.4912 -15.7992 -33.2661 -6.6692 0 -649.0399492 6.672E-9 9.924E-5 9.5408675,-7.8915002,-1.6493673,1.7454852,1.7106088,2.5501542 C01 [X(C9H10O4)] 0.6661472 1.6597042 0.347403 @ -0.000377817 -0.000022311 -0.000058268 -0.000006921 -0.000058420 0.000000561 0.000071454 0.000088100 -0.000024689 0.000041656 -0.000014340 0.000029841 -0.000215816 0.000091616 0.000157167 0.000457519 0.000042540 -0.000105738 -0.000026388 -0.000041376 -0.000062876 0.000121607 -0.000026419 -0.000090668 -0.000031458 -0.000169630 -0.000044917 -0.000031885 0.000099203 0.000046432 -0.000061400 -0.000034504 0.000015793 0.000226487 0.000118251 0.000036618 -0.000159953 -0.000010688 -0.000010222 -0.000003423 0.000015703 0.000040892 0.000010683 -0.000030530 -0.000041482 0.000005391 -0.000009087 -0.000003571 -0.000010537 0.000047070 0.000003678 0.000005216 -0.000001089 -0.000017983 0.000035907 0.000032067 -0.000023613 -0.000048215 -0.000077385 0.000008230 -0.000055519 -0.000019376 0.000022494 0.000062888 0.000023658 0.000092893 -0.000009474 -0.000043054 0.000029428 172.09389999999996 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,13,2,3,4,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s8;s9s10;s1;s3s4s12;s7;s7;s8;s9;s10;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000298778 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,13,2,3,4,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s8;s9s10;s1;s3s4s12;s7;s7;s8;s9;s10;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19816.inp" -scrdir="/scratch/" chk=000298778-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 000298778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000586 0.000133 0.026576 0.009239 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.250066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.7426781410 150 352 150 48 48 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 23 23 23 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 0 172.09389999999996 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,13,2,3,4,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s8;s9s10;s1;s3s4s12;s7;s7;s8;s9;s10;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.506911 0.000000 3.672870 5.179075 0.000000 2.842627 2.901380 2.319715 0.000000 2.423356 2.484146 5.320502 3.648406 0.000000 1.431107 3.352393 4.406198 3.301739 1.420064 0.000000 2.849968 1.471780 5.558587 3.550115 1.521580 2.564277 0.000000 3.712733 3.329346 6.372570 4.729827 1.416528 2.425019 2.559911 0.000000 2.482969 4.591610 4.781509 4.183846 2.475579 1.412677 3.870879 2.819804 0.000000 4.242343 4.568265 6.645426 5.384691 2.469674 2.813208 3.865236 1.412485 2.448403 0.000000 3.762073 5.084927 5.936195 5.150658 2.854406 2.438882 4.375203 2.443214 1.412717 1.413768 0.000000 1.446783 4.309147 2.394013 2.491855 3.618672 2.464367 4.046889 4.806655 3.019464 5.125586 4.385710 0.000000 2.464712 3.885658 1.392685 1.247032 3.988477 3.189287 4.169345 5.121034 3.842129 5.558001 5.011873 1.530827 0.000000 3.855801 2.048843 6.652460 4.585874 2.162160 3.428967 1.102795 2.692663 4.614852 4.091105 4.873947 5.121341 5.265965 0.000000 2.485773 2.131818 5.397804 3.607466 2.169203 2.728317 1.106689 3.413339 4.118863 4.605022 4.882820 3.713235 4.032470 1.799207 0.000000 4.583850 3.380039 7.190239 5.335053 2.163880 3.416106 2.745348 1.096345 3.916102 2.178972 3.438290 5.725874 5.906884 2.462117 3.721336 0.000000 2.738964 5.419486 4.526409 4.483747 3.467629 2.186744 4.750112 3.915125 1.095728 3.439676 2.176199 2.836119 3.843164 5.570017 4.827015 5.011461 0.000000 5.337136 5.372250 7.620777 6.348245 3.457602 3.908240 4.737974 2.179339 3.441496 1.095042 2.180370 6.198347 6.575081 4.787568 5.551428 2.512050 4.344895 0.000000 4.651644 6.145115 6.499255 5.996140 3.949897 3.431400 5.470697 3.439013 2.174154 2.182169 1.095518 5.089507 5.743780 5.950303 5.958059 4.348130 2.499545 2.516907 0.000000 2.054643 4.961220 2.671209 3.150138 4.441544 3.341919 4.654827 5.711077 3.934056 6.091152 5.336651 1.103740 2.151746 5.697232 4.081094 6.597158 3.626759 7.175260 6.011417 0.000000 2.146903 5.107777 2.588423 3.210337 4.045669 2.706322 4.791904 5.018457 2.698224 5.027068 4.034122 1.106401 2.153868 5.834498 4.585607 6.033132 2.164581 6.045959 4.533243 1.784635 0.000000 3.068497 0.996919 4.205825 1.910016 2.671244 3.120916 2.021671 3.678540 4.316106 4.731374 4.991572 3.583266 2.952478 2.883134 2.414917 3.970624 5.004699 5.617600 6.007647 4.254994 4.393274 0.000000 4.424912 5.301339 0.995765 2.418279 5.807209 5.064084 5.924157 6.803613 5.489867 7.131377 6.537053 3.276200 1.973289 6.985271 5.851702 7.532330 5.333852 8.058850 7.109762 3.575587 3.524854 4.304650 0.000000 C9H10O4 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 0 172.09389999999996 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,13,2,3,4,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s8;s9s10;s1;s3s4s12;s7;s7;s8;s9;s10;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1500922 0.5915835 0.4576898 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= 4851 NPrTT= 25056 LenC2= 4561 LenP2D= 15843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.34D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.792487591704 -648.422651448903 0.369836142801 -648.831838557681 -0.409187108778 -649.014902054265 -0.183063496584 -649.023340567635 -0.008438513370 -649.038356758974 -0.015016191338 -649.039918745954 -0.001561986981 -649.040025706077 -0.000106960123 -649.040052327538 -0.000026621462 -649.040053268853 -0.000000941314 -649.039940017952 0.000113250901 -649.039940324713 -0.000000306761 -649.039940215813 0.000000108900 -649.039940371242 -0.000000155429 -649.039940380937 -0.000000009695 -649.039940381207 -0.000000000269 -649.039940381257 -0.000000000050 -649.039940381258 -0.000000000001 -649.039940381 18 6.460444284391e+02 -3.094522575085e+03 1.011695528124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 2.29D+02 8.12D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 7.81D+01 2.34D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 3.23D-01 5.97D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 8.75D-05 8.76D-04. 49 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 1.39D-08 1.15D-05. 4 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 1.40D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 4.41D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 331 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.288 -3.624 118.424 13.872 1.332 72.658 220.795 -17.890 239.767 43.365 -0.666 127.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929.300S 2018-04-18T19:16:19.000+02:00 -18.84212 -18.80335 -18.80268 -18.72515 -10.07038 -9.99371 -9.96995 -9.92882 -9.91621 -9.91516 -9.91376 -9.90891 -9.90808 -1.05155 -0.98304 -0.96894 -0.89273 -0.78319 -0.72051 -0.69431 -0.67070 -0.60553 -0.59419 -0.54906 -0.53136 -0.49031 -0.48550 -0.46269 -0.44975 -0.44070 -0.42824 -0.40564 -0.39731 -0.39078 -0.37789 -0.37095 -0.35677 -0.33953 -0.32670 -0.31827 -0.30913 -0.30286 -0.27799 -0.26971 -0.24820 -0.22875 -0.20919 -0.18996 -0.08204 -0.04677 -0.03971 0.00727 0.04125 0.07078 0.07894 0.09989 0.10958 0.12721 0.13409 0.13597 0.13892 0.14520 0.15106 0.16135 0.18295 0.19023 0.20006 0.20541 0.22754 0.23296 0.24547 0.25392 0.26757 0.27613 0.28373 0.29599 0.31104 0.31525 0.33258 0.34439 0.35520 0.35949 0.36108 0.36541 0.37458 0.38647 0.39652 0.40893 0.40989 0.43579 0.44235 0.45178 0.45693 0.47862 0.49732 0.51560 0.54402 0.59177 0.60480 0.61367 0.61938 0.62705 0.64437 0.66174 0.68759 0.71085 0.71867 0.74544 0.75696 0.77499 0.81818 0.86905 0.88762 0.89264 0.90698 0.91702 0.94544 0.95349 0.96384 1.00010 1.01183 1.01785 1.05169 1.07591 1.11840 1.14173 1.17725 1.19337 1.20738 1.25920 1.29895 1.35398 1.45577 1.55154 1.63224 1.71889 1.73800 22.27241 22.34103 22.52124 22.54478 22.57148 22.61006 22.65140 22.67956 22.77711 41.41580 41.48688 41.53883 41.54665 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 O O O O C C C C C C C C C H H H H H H H H H H -0.289018 -0.462819 -0.402662 -0.238938 0.270823 0.268562 -0.456709 -0.341563 -0.357522 -0.248332 -0.221062 -0.376256 0.231702 0.204794 0.210946 0.241143 0.225063 0.229847 0.228477 0.276944 0.241734 0.373620 0.391228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.289018 -0.089199 -0.011434 -0.238938 0.270823 0.268562 -0.040970 -0.100420 -0.132459 -0.018485 0.007414 0.142422 0.231702 0.00000 8.30346972e-01 -1.62147800e+00 -2.52787043e-02 1.30287880e+02 -3.62449704e+00 1.18423737e+02 1.38715765e+01 1.33192161e+00 7.26576163e+01 -13.4943 -7.3788 -0.0010 -0.0008 -0.0006 5.1701 31.2892 56.7908 61.5959 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 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 31.1514 56.6511 61.5349 103.1031 144.6467 181.1719 207.1181 270.5009 298.8791 347.9119 411.1555 456.4955 461.7553 484.1006 511.1514 566.3224 592.6470 600.1271 610.5534 638.3498 718.9583 746.0813 762.1203 819.6391 829.6502 857.9694 936.8507 944.8970 966.9950 978.7767 1006.5958 1016.4069 1042.0564 1055.0086 1104.5008 1168.1473 1172.2290 1185.6015 1208.4517 1236.6117 1268.0145 1284.2531 1340.2356 1358.6760 1382.6326 1392.7261 1433.2217 1440.2788 1465.7569 1477.4309 1590.9997 1605.8724 1673.6843 3000.3198 3006.7910 3075.7605 3078.1700 3127.2558 3133.9762 3147.7023 3166.6227 3455.0427 3516.0077 4.9883 6.3066 7.0068 5.0505 5.7722 4.9756 3.5944 4.7666 3.4518 3.9882 4.2641 3.1664 3.0497 2.6315 4.4672 4.1537 2.5115 1.4872 4.0879 1.3879 4.0101 3.6871 1.4410 3.8596 4.4421 1.5537 1.5538 2.3276 2.5099 1.3339 3.0186 3.6486 2.0937 2.5708 2.2459 1.6930 1.2412 1.1586 2.3119 1.2098 1.6557 1.4667 1.2307 1.6300 6.1339 1.1886 1.6427 1.3157 1.3595 1.7797 6.6866 6.8146 8.8686 1.0625 1.0609 1.1016 1.0995 1.0851 1.0893 1.0943 1.1008 1.0669 1.0643 0.0029 0.0119 0.0156 0.0316 0.0712 0.0962 0.0908 0.2055 0.1817 0.2844 0.4247 0.3888 0.3831 0.3633 0.6877 0.7849 0.5197 0.3156 0.8978 0.3332 1.2213 1.2092 0.4931 1.5277 1.8015 0.6738 0.8035 1.2244 1.3828 0.7529 1.8021 2.2208 1.3395 1.6859 1.6142 1.3611 1.0049 0.9596 1.9892 1.0900 1.5685 1.4252 1.3025 1.7728 6.9088 1.3584 1.9880 1.6080 1.7209 2.2888 9.9723 10.3542 14.6370 5.6351 5.6509 6.1402 6.1381 6.2522 6.3035 6.3882 6.5033 7.5041 7.7522 0.1582 2.4039 0.8631 4.4712 1.0179 0.2225 1.0743 3.2466 5.1742 0.4334 11.3913 21.7491 5.3466 15.6555 44.6427 6.9299 13.6651 93.7521 13.4159 199.3816 13.9797 3.7428 85.2498 10.0617 13.6403 3.8169 14.9301 44.4556 7.4137 0.1651 78.2519 119.8470 29.8760 187.9840 33.9839 57.5093 6.3289 48.6077 18.6468 24.9334 9.6136 2.8927 9.3954 21.7195 3.8641 42.1786 13.5952 50.3683 16.0514 39.8479 13.3667 9.0926 235.3396 58.3049 27.0723 28.8129 6.9101 3.3912 6.0356 28.2299 21.6157 209.4047 29.7048 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.08 -0.11 0.02 -0.06 -0.09 0.22 0.18 0.14 0.11 0.07 0.04 -0.02 -0.01 -0.02 -0.04 -0.04 -0.05 0.05 -0.02 -0.06 -0.07 0.02 0.07 -0.12 -0.03 0.01 -0.14 0.03 0.11 -0.17 0.00 0.09 -0.03 -0.11 -0.15 0.10 0.05 0.02 0.07 0.00 -0.03 0.08 -0.03 -0.08 -0.05 0.04 0.09 -0.14 -0.05 0.00 -0.18 0.05 0.18 -0.23 0.01 0.13 -0.07 -0.34 -0.11 -0.12 -0.04 -0.37 0.04 -0.05 -0.06 0.29 0.26 0.24 -0.01 0.15 -0.13 0.10 -0.06 0.10 -0.07 -0.21 -0.09 0.32 0.16 0.13 -0.11 0.00 -0.03 -0.02 0.05 -0.08 -0.15 0.02 -0.04 -0.14 -0.07 0.05 0.04 0.03 -0.06 -0.09 -0.10 0.08 0.00 -0.05 0.02 -0.01 0.07 -0.01 0.10 0.02 0.02 -0.17 0.04 -0.27 -0.36 0.07 0.10 -0.21 -0.11 0.10 0.10 0.06 -0.11 -0.12 -0.16 0.15 0.05 -0.06 0.04 -0.07 0.09 0.04 -0.03 0.07 0.02 0.16 -0.05 0.31 0.02 -0.23 -0.05 0.00 0.13 -0.10 0.04 -0.03 0.14 0.18 0.00 0.22 -0.07 -0.26 -0.30 -0.09 0.03 0.06 0.01 0.06 -0.07 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