Gaussian 09 GINC-KIMIK2031 CBGUSER 000277701 EM64L-G09RevD.01 20-Mar-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 172.16009999999994 0 1 AuxInfo=1/0/N:11,10,4,6,12,8,5,9,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20SOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2s4;s2s3s5;s5;s1s8;s9;s10;s1s11;s4;s4;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16785.inp" -scrdir="/scratch/" chk=000277701.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 000277701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 4 4 5 5 6 6 8 8 9 10 10 11 11 12 9 12 6 7 7 5 6 13 14 7 8 15 16 9 17 10 11 18 12 19 20 1.7513 1.7353 1.4631 1.3929 1.2009 1.4972 1.5396 1.1083 1.1078 1.4977 1.3409 1.1015 1.1012 1.4427 1.1043 1.3686 1.4427 1.0811 1.362 1.0825 1.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 5 5 5 6 6 13 4 4 7 2 2 2 4 4 15 2 2 3 5 5 9 1 1 8 9 9 11 10 10 12 1 1 11 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 7 6 13 14 13 14 14 7 8 8 4 15 16 15 16 16 3 5 5 9 17 17 8 10 10 11 18 18 12 19 19 11 20 20 93.124 110.7349 104.8434 111.323 111.2747 111.8724 111.3906 106.252 107.7491 129.7843 122.4557 107.2459 105.1897 104.9998 113.831 113.9626 110.7515 118.989 109.3214 131.6895 125.5141 118.6768 115.8074 118.5671 109.6045 131.8269 113.4052 125.0378 121.5475 113.6036 121.5106 124.8858 110.2616 121.3313 128.407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 12 12 9 9 7 7 7 6 6 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 4 4 8 8 4 4 7 7 5 5 17 17 1 1 8 8 9 9 18 18 10 10 19 19 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 12 12 6 6 6 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 10 11 20 4 15 16 3 5 7 8 7 8 7 8 2 15 16 2 15 16 2 15 16 2 3 2 3 9 17 9 17 1 10 1 10 11 18 11 18 12 19 12 19 1 20 1 20 179.8648 0.253 -0.3163 179.6911 2.1531 -119.3577 123.7163 179.7357 -0.1996 3.0583 -175.743 124.2011 -54.6002 -117.4792 63.7195 -3.1779 112.7372 -118.9332 -123.9582 -8.0431 120.2865 117.2828 -126.8022 1.5274 -1.8958 178.1799 177.0125 -2.9117 -0.3915 179.0999 -179.0385 0.4529 153.66 -26.8308 -25.8444 153.6648 -0.1292 178.7566 -179.6717 -0.7859 -0.1111 179.8486 -179.0406 0.9191 0.2982 -179.71 -179.66 0.3319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21596 LenC2= 3951 LenP2D= 13596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.59D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00499 0.01083 0.01427 0.01749 0.01893 0.01995 0.02135 0.02196 0.02262 0.02810 0.03316 0.03564 0.04302 0.05136 0.05508 0.05971 0.08167 0.09127 0.11457 0.11772 0.13916 0.16000 0.16014 0.16079 0.22158 0.22552 0.23354 0.23768 0.24383 0.25104 0.25245 0.26304 0.27115 0.28946 0.30900 0.31952 0.32774 0.32833 0.32867 0.33253 0.33510 0.33562 0.35705 0.36038 0.36391 0.36471 0.38858 0.39869 0.45367 0.48533 0.53137 0.57353 0.99765 RFO step: Lambda=-2.37375984D-07. 1 2 3 0.00143331 0.00000139 0.00000000 0.00000204 0.00000181 0.00000181 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 D47 D48 3.44643 3.37013 2.81569 2.68436 2.35490 2.85563 2.94444 2.08974 2.09237 2.81540 2.59352 2.08450 2.08130 2.72964 2.07896 2.65204 2.71010 2.06135 2.62682 2.06432 2.05693 1.58254 1.92517 1.80906 1.95654 1.94178 1.94455 1.94157 1.87176 1.91516 2.27683 2.09117 1.87049 1.86813 1.86626 1.96244 1.97708 1.91312 2.12660 1.89449 2.26208 2.22584 2.00762 2.04972 2.06188 1.91407 2.30723 1.99389 2.14834 2.14091 1.98182 2.15654 2.14482 1.95245 2.08157 2.24917 3.14078 0.00336 -0.00364 3.13986 0.12497 -1.98395 2.25016 3.08619 -0.06195 0.09990 -3.04997 2.19909 -0.95077 -1.98823 1.14509 -0.13364 1.91444 -2.18775 -2.24096 -0.19288 1.98811 1.95463 -2.28048 -0.09948 -0.02830 3.10608 3.12055 -0.02826 -0.00728 3.13651 3.12534 -0.01405 3.09519 -0.05170 -0.04864 3.08765 -0.00236 3.12904 -3.13899 -0.00759 -0.00037 3.14000 -3.13182 0.00855 0.00301 -3.14071 -3.13736 0.00211 -0.00001 0.00004 -0.00001 0.00007 0.00016 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00006 -0.00002 0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00005 -0.00007 0.00008 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00005 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00007 -0.00001 -0.00004 0.00002 0.00014 -0.00003 0.00008 -0.00009 -0.00003 0.00002 -0.00007 -0.00007 0.00004 -0.00006 -0.00007 -0.00001 -0.00002 -0.00018 0.00006 -0.00012 -0.00008 0.00005 -0.00005 -0.00001 -0.00005 -0.00007 0.00006 -0.00001 0.00008 0.00008 0.00001 -0.00008 -0.00007 0.00004 -0.00012 0.00009 -0.00008 0.00002 0.00003 0.00001 -0.00004 0.00007 -0.00008 -0.00006 0.00016 -0.00025 0.00004 0.00021 0.00001 0.00002 -0.00002 0.00000 -0.00011 0.00011 0.00003 0.00001 -0.00004 0.00003 -0.00017 0.00014 -0.00047 -0.00130 0.00144 0.00063 0.00057 0.00059 0.00049 -0.00019 -0.00045 0.00019 0.00039 0.00024 0.00044 0.00026 0.00045 -0.00044 -0.00046 -0.00039 -0.00053 -0.00055 -0.00048 -0.00039 -0.00042 -0.00035 0.00015 -0.00013 -0.00002 -0.00031 -0.00031 -0.00010 -0.00009 0.00012 0.00025 0.00129 0.00003 0.00107 0.00087 0.00067 -0.00011 -0.00031 0.00021 -0.00029 0.00041 -0.00009 -0.00123 -0.00032 -0.00074 0.00018 -0.00021 0.00007 -0.00014 0.00023 0.00012 -0.00004 0.00016 0.00011 -0.00006 0.00006 0.00015 0.00002 0.00003 0.00015 -0.00010 0.00025 0.00008 -0.00008 0.00011 0.00001 0.00007 0.00011 -0.00012 0.00002 -0.00004 -0.00026 -0.00011 0.00021 0.00017 -0.00003 0.00020 -0.00017 0.00017 -0.00003 -0.00001 -0.00004 0.00006 -0.00015 0.00010 0.00011 -0.00021 0.00040 -0.00011 -0.00029 0.00001 -0.00001 0.00000 -0.00003 0.00018 -0.00015 0.00000 0.00002 -0.00002 -0.00006 0.00033 -0.00027 -0.00116 -0.00082 0.00083 0.00035 -0.00093 -0.00096 -0.00076 0.00047 0.00047 -0.00073 -0.00127 -0.00086 -0.00141 -0.00085 -0.00140 0.00097 0.00101 0.00083 0.00106 0.00111 0.00092 0.00077 0.00082 0.00063 0.00019 0.00020 0.00067 0.00067 0.00063 0.00021 0.00004 -0.00038 0.00042 -0.00001 0.00084 0.00041 0.00063 0.00016 0.00104 0.00057 -0.00001 -0.00036 0.00045 0.00010 -0.00064 -0.00010 -0.00029 0.00025 -0.00007 0.00004 -0.00006 0.00014 0.00009 -0.00003 0.00009 0.00004 -0.00002 0.00001 0.00008 0.00001 0.00002 -0.00003 -0.00004 0.00013 0.00000 -0.00003 0.00007 0.00000 0.00003 0.00004 -0.00007 0.00000 0.00004 -0.00018 -0.00009 0.00012 0.00010 0.00001 0.00007 -0.00009 0.00008 -0.00001 0.00002 -0.00003 0.00002 -0.00008 0.00001 0.00004 -0.00006 0.00015 -0.00007 -0.00008 0.00001 0.00001 -0.00002 -0.00003 0.00007 -0.00004 0.00003 0.00003 -0.00006 -0.00003 0.00016 -0.00012 -0.00163 -0.00212 0.00227 0.00098 -0.00036 -0.00036 -0.00028 0.00027 0.00002 -0.00054 -0.00088 -0.00063 -0.00097 -0.00060 -0.00094 0.00053 0.00055 0.00043 0.00053 0.00055 0.00043 0.00038 0.00040 0.00028 0.00034 0.00006 0.00064 0.00037 0.00032 0.00011 -0.00006 -0.00026 0.00067 0.00128 0.00087 0.00149 0.00150 0.00084 0.00093 0.00026 0.00020 -0.00065 0.00086 0.00001 -0.00187 -0.00042 -0.00103 0.00043 3.44636 3.37017 2.81563 2.68450 2.35499 2.85561 2.94453 2.08978 2.09235 2.81541 2.59360 2.08451 2.08131 2.72961 2.07893 2.65217 2.71010 2.06132 2.62689 2.06433 2.05695 1.58258 1.92511 1.80906 1.95658 1.94160 1.94446 1.94169 1.87186 1.91517 2.27690 2.09108 1.87057 1.86812 1.86629 1.96240 1.97710 1.91304 2.12661 1.89453 2.26202 2.22599 2.00755 2.04964 2.06189 1.91408 2.30721 1.99386 2.14841 2.14086 1.98185 2.15657 2.14476 1.95241 2.08173 2.24904 3.13915 0.00124 -0.00136 3.14084 0.12461 -1.98431 2.24988 3.08646 -0.06193 0.09936 -3.05085 2.19847 -0.95175 -1.98883 1.14414 -0.13311 1.91499 -2.18732 -2.24043 -0.19233 1.98855 1.95501 -2.28008 -0.09920 -0.02796 3.10614 3.12120 -0.02789 -0.00696 3.13663 3.12528 -0.01432 3.09586 -0.05042 -0.04777 3.08913 -0.00086 3.12987 -3.13806 -0.00733 -0.00016 3.13935 -3.13095 0.00856 0.00114 -3.14113 -3.13838 0.00253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000028 0.008206 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.422522e-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 1 1 2 2 3 4 4 4 4 5 5 6 6 8 8 9 10 10 11 11 12 9 12 6 7 7 5 6 13 14 7 8 15 16 9 17 10 11 18 12 19 20 1.8238 1.7834 1.49 1.4205 1.2462 1.5111 1.5581 1.1058 1.1072 1.4898 1.3724 1.1031 1.1014 1.4445 1.1001 1.4034 1.4341 1.0908 1.3901 1.0924 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 6 5 5 5 6 6 13 4 4 7 2 2 2 4 4 15 2 2 3 5 5 9 1 1 8 9 9 11 10 10 12 1 1 11 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 7 6 13 14 13 14 14 7 8 8 4 15 16 15 16 16 3 5 5 9 17 17 8 10 10 11 18 18 12 19 19 11 20 20 90.6728 110.3043 103.6514 112.1014 111.2556 111.4145 111.2438 107.2438 109.7305 130.4526 119.8153 107.1711 107.036 106.929 112.4393 113.2785 109.6138 121.8451 108.546 129.6076 127.5314 115.0283 117.4403 118.1372 109.668 132.1943 114.2416 123.0909 122.6648 113.5501 123.5609 122.889 111.867 119.2651 128.8677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D43 D44 D45 D46 D47 12 12 9 9 7 7 7 6 6 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 4 4 8 8 4 4 7 7 5 5 17 17 1 1 8 8 9 9 18 18 10 10 19 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 12 12 6 6 6 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 10 11 20 4 15 16 3 5 7 8 7 8 7 8 2 15 16 2 15 16 2 15 16 2 3 2 3 9 17 9 17 1 10 1 10 11 18 11 18 12 19 12 19 1 20 1 179.9536 0.1925 -0.2083 179.9007 7.1603 -113.6721 128.9245 176.8257 -3.5496 5.7236 -174.7504 125.9988 -54.4752 -113.9174 65.6086 -7.6572 109.6891 -125.3491 -128.3977 -11.0514 113.9104 111.9919 -130.6618 -5.7 -1.6212 177.965 178.7945 -1.6192 -0.417 179.709 179.0687 -0.8053 177.3415 -2.9622 -2.7871 176.9092 -0.1355 179.2806 -179.8511 -0.435 -0.0209 179.9086 -179.4398 0.4897 0.1727 -179.9493 -179.7573 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16009999999994 AuxInfo=1/0/N:11,10,4,6,12,8,5,9,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20SOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2s4;s2s3s5;s5;s1s8;s9;s10;s1s11;s4;s4;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.302556 0.000000 5.542842 2.236942 0.000000 4.794139 2.417939 3.601652 0.000000 3.990464 2.358732 2.465300 1.497204 0.000000 6.189270 1.463054 3.473489 1.539578 2.406851 0.000000 5.185794 1.392913 1.200946 2.419029 1.497652 2.350267 0.000000 2.750413 3.626388 3.025524 2.570779 1.340888 3.727669 2.489240 0.000000 1.751334 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-0.30454 -0.32374 0.05797 -0.00581 -0.41424 -1.44591 -2.68898 -1.74688 -2.92080 -1.54109 0.77108 -0.53795 0.10733 0.01423 0.00213 -0.03534 0.22873 -0.22110 -0.02767 -0.03448 -0.05624 0.01833 0.07830 0.00050 0.02680 0.04601 -0.02621 0.00333 0.00495 -0.04532 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74103 1.22736 0.97743 1.00741 1.09246 0.84077 1.79127 1.80110 1.80522 0.21113 0.20944 0.20942 0.61872 0.74748 0.79189 0.27850 0.56014 0.78045 1.13241 0.85924 0.95790 0.87519 1.17838 0.98312 1.26068 0.37182 0.13683 0.45483 1.13245 0.85921 0.97577 0.82932 1.28067 1.10183 1.02838 0.40731 0.21756 0.35173 1.17419 0.81420 0.72250 0.66466 0.88385 0.88767 0.93616 0.10292 0.11937 0.23921 1.17433 0.81399 0.75459 0.38822 0.91406 0.89486 0.80375 0.00191 -0.18238 0.21837 1.17438 0.81415 0.74675 0.62259 0.86197 0.75558 0.98179 0.08558 0.05882 0.21973 1.17453 0.81388 0.80456 0.21042 0.88318 0.85283 0.75885 0.18021 0.05076 0.15447 1.17433 0.81396 0.74878 0.57203 0.91246 0.96256 0.75772 -0.04643 0.17710 0.20041 1.17431 0.81396 0.74826 0.60797 0.90124 0.89023 0.84696 -0.06637 -0.00399 0.24755 1.17434 0.81408 0.75170 0.51219 0.91328 0.91147 0.81087 0.06690 0.09721 0.21751 1.17438 0.81417 0.75766 0.44971 0.90514 0.91957 0.80384 0.04087 0.08250 0.20853 1.17434 0.81417 0.75984 0.62621 0.93637 0.87226 0.83712 0.17109 0.07258 0.27331 0.50656 0.23499 0.51086 0.25258 0.51586 0.25081 0.51574 0.25298 0.50565 0.22725 0.51832 0.23000 0.51579 0.23045 0.51029 0.20834 4.3070 -4.6989 -0.0763 6.3746 -82.3558 -74.9500 -77.4509 10.1388 0.2974 -1.1660 -4.1036 3.3023 0.8013 10.1388 0.2974 -1.1660 51.6072 -42.1868 9.5722 -12.3870 -44.1725 0.2013 -33.0275 -10.3486 6.1110 -5.0982 -2951.7998 -680.8866 -136.2009 -7.1684 -57.1604 -67.5374 8.5459 -24.0318 19.3211 -621.2156 -541.8056 -129.3576 -13.0082 3.4714 -29.9593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16009999999994 AuxInfo=1/0/N:11,10,4,6,12,8,5,9,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20SOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2s4;s2s3s5;s5;s1s8;s9;s10;s1s11;s4;s4;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.459186 0.000000 5.469010 2.332108 0.000000 5.040219 2.453297 3.672001 0.000000 4.139000 2.362995 2.477865 1.511135 0.000000 6.429414 1.490000 3.572350 1.558130 2.413030 0.000000 5.248714 1.420503 1.246162 2.454238 1.489848 2.388900 0.000000 2.810208 3.650181 2.975799 2.618839 1.372434 3.768510 2.477198 0.000000 1.823771 4.889498 4.418446 3.232861 2.526939 4.672922 3.860447 1.444462 0.000000 2.649256 5.445780 5.491648 3.286097 3.223968 4.841208 4.701860 2.603665 1.403401 0.000000 2.638066 6.873247 6.765134 4.705172 4.613826 6.259704 6.070679 3.798667 2.383061 1.434126 0.000000 1.783397 7.436855 6.885552 5.537734 5.081084 7.066278 6.421362 3.965552 2.565743 2.362622 1.390053 0.000000 5.009302 3.267348 4.428699 1.105841 2.182634 2.215595 3.257492 2.972573 3.242031 3.019273 4.342610 5.278410 0.000000 5.144496 3.154065 4.327890 1.107235 2.173166 2.214489 3.168530 3.020302 3.354714 3.147601 4.491768 5.435768 1.781793 0.000000 6.963689 2.097595 4.156310 2.226347 3.108172 1.103070 3.055081 4.394322 5.232159 5.328208 6.702183 7.541049 2.391107 3.023546 0.000000 7.163528 2.094953 4.268439 2.235440 3.228262 1.101375 3.155254 4.554851 5.383199 5.418306 6.808028 7.700329 2.945177 2.396827 1.801504 0.000000 2.882270 3.971551 2.593063 3.542783 2.090797 4.448699 2.595585 1.100140 2.182058 3.526626 4.539704 4.398223 3.968830 3.990675 5.066391 5.249586 0.000000 3.708091 5.053277 5.560659 2.676840 3.114340 4.198561 4.584016 2.973242 2.197960 1.090822 2.221547 3.384484 2.316414 2.406408 4.650920 4.667760 4.034070 0.000000 3.691379 7.599921 7.713123 5.288502 5.446187 6.819247 6.929729 4.780296 3.410293 2.232079 1.092393 2.185106 4.820284 4.965187 7.206172 7.277668 5.587724 2.626791 0.000000 2.502638 8.510934 7.862403 6.623778 6.151044 8.153621 7.463342 4.992343 3.626542 3.417138 2.239637 1.088478 6.336045 6.500499 8.613394 8.783145 5.319818 4.394747 2.667199 0.000000 1.9920376 0.4144384 0.3448622 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21596 LenC2= 3933 LenP2D= 13507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.59D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -895.214367832024 -895.178488718445 0.035879113579 -895.415814426203 -0.237325707758 -895.398641980695 0.017172445508 -895.488842503566 -0.090200522871 -895.510800199553 -0.021957695987 -895.511747529116 -0.000947329563 -895.511872678154 -0.000125149037 -895.511883548313 -0.000010870160 -895.511884368033 -0.000000819720 -895.511876638071 0.000007729963 -895.511876812854 -0.000000174783 -895.511876696432 0.000000116422 -895.511876964328 -0.000000267896 -895.511876966220 -0.000000001892 -895.511876966359 -0.000000000140 -895.511876966411 -0.000000000052 -895.511876966424 -0.000000000013 -895.511876966 18 8.929012077874e+02 -3.568631451325e+03 1.049186934503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69450206e+00 -1.84868152e+00 -3.00204290e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.007156139 0.045378929 -0.014917094 -0.009886382 -0.005504040 -0.001342990 -0.012039393 0.072944084 0.008387918 0.012089332 -0.012487313 0.000310272 -0.027444616 -0.008813781 -0.000592806 -0.008907143 -0.008037023 -0.001940373 0.018874925 -0.042305024 -0.003399261 0.015884926 0.020349779 0.002699053 -0.017438629 0.005528107 0.001046616 0.017706127 -0.024994605 0.003533409 -0.015422181 -0.024496909 0.010693998 0.013545841 0.001796011 -0.001923068 0.000011377 -0.000106112 0.001188756 -0.002394060 -0.000175256 -0.001176196 0.002324124 -0.005373668 0.000487140 0.002594306 -0.005249549 -0.001803516 -0.004043735 -0.002947823 -0.002646645 -0.004658858 -0.004089886 0.002348516 0.005610809 -0.004410484 0.001187703 0.006437089 0.002994563 -0.002141431 0.072944084 0.015708010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.526803221017 -895.526821504999 -0.000018283982 -895.526821164856 0.000000340143 -895.526821692631 -0.000000527775 -895.526821758997 -0.000000066365 -895.526821779837 -0.000000020840 -895.526821780358 -0.000000000521 -895.526821780398 -0.000000000040 -895.526821780439 -0.000000000041 -895.526821780421 0.000000000018 -895.526821780 10 8.921244358160e+02 -3.543507827181e+03 1.037127555392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -88.135161 -18.802005 -18.753656 -10.022596 -9.969695 -9.961765 -9.950462 -9.940233 -9.939073 -9.934419 -9.933202 -9.932348 -7.736794 -5.758562 -5.753797 -5.748622 -0.999676 -0.934296 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74107 1.22731 0.97827 1.00692 1.09663 0.85557 1.79055 1.79875 1.80595 0.21140 0.20999 0.20969 0.60635 0.71446 0.79501 0.30592 0.53470 0.83972 1.13247 0.85921 0.95988 0.88857 1.16748 0.96380 1.26356 0.37417 0.15034 0.46278 1.13254 0.85914 0.97869 0.85379 1.28921 1.05516 1.02864 0.43598 0.22057 0.36906 1.17422 0.81420 0.72208 0.67410 0.87518 0.88352 0.93559 0.10597 0.12453 0.23945 1.17436 0.81401 0.75344 0.40761 0.90694 0.88496 0.80321 -0.00903 -0.17346 0.23287 1.17442 0.81415 0.74525 0.63816 0.85928 0.73996 0.98069 0.09055 0.05925 0.21356 1.17462 0.81391 0.80264 0.24210 0.86128 0.84791 0.74439 0.17413 0.03697 0.16727 1.17437 0.81395 0.75073 0.58370 0.90520 0.96434 0.74550 -0.07889 0.18664 0.20410 1.17443 0.81395 0.74440 0.65360 0.88300 0.86183 0.83245 -0.05856 -0.06484 0.28987 1.17437 0.81407 0.75175 0.54753 0.91518 0.91701 0.78293 0.04844 0.08085 0.23988 1.17441 0.81418 0.75751 0.46852 0.90677 0.92106 0.78400 0.03410 0.04843 0.23807 1.17444 0.81416 0.75957 0.64403 0.92329 0.86106 0.80720 0.17589 0.05279 0.30008 0.50926 0.24304 0.50882 0.24326 0.51469 0.25449 0.51493 0.25352 0.50645 0.22344 0.51444 0.22698 0.51070 0.23930 0.50643 0.22137 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O C C C C C C C C C H H H H H H H H 0.271736 -0.222257 -0.222794 -0.548838 0.205097 -0.315266 0.134783 -0.249642 -0.130133 -0.272022 -0.147038 -0.512521 0.247702 0.247920 0.230822 0.231553 0.270108 0.258582 0.250001 0.272206 0.00000 1.76418342e+00 -2.01348929e+00 6.10497698e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4841 -5.1178 0.1552 6.8061 -80.6582 -74.5488 -78.8942 11.0761 0.2544 0.1301 -2.6245 3.4849 -0.8605 11.0761 0.2544 0.1301 51.6270 -54.8292 0.9483 -11.1968 -47.2224 6.4946 -36.6958 -12.0747 1.9618 -3.1839 -2998.9875 -753.3224 -106.5030 -21.2601 -60.2580 -90.5859 2.0210 -68.5268 4.6405 -634.7759 -564.2484 -140.2228 0.9306 -20.1963 -37.7428 0 -895.5268218 3.984E-9 5.036E-5 -1.9512489,2.5909734,-0.6397245,8.2348234,0.1891516,0.0967141 C01 [X(C9H8O2S1)] 1.7641834 -2.0134893 0.0610498 @ -0.000032682 0.000012057 -0.000134856 -0.000058143 -0.000062219 -0.000020921 -0.000030734 0.000156955 0.000029844 0.000041870 -0.000028481 0.000024529 -0.000031027 -0.000042033 0.000002025 -0.000023213 0.000052433 -0.000004449 0.000093803 -0.000099115 -0.000020577 0.000047401 0.000006671 0.000074674 -0.000024547 0.000105653 0.000072520 0.000016508 -0.000074613 -0.000036133 -0.000047963 -0.000040101 -0.000080764 0.000037835 0.000041212 0.000148106 -0.000001129 0.000007206 -0.000023635 -0.000000050 0.000011260 -0.000011583 -0.000007941 -0.000008902 0.000000564 0.000005489 -0.000017057 0.000000001 -0.000004483 -0.000005932 0.000000042 -0.000007500 -0.000004323 -0.000018148 0.000012771 0.000004435 -0.000015016 0.000013735 -0.000015106 0.000013777 172.16009999999994 AuxInfo=1/0/N:11,10,4,6,12,8,5,9,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20SOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2s4;s2s3s5;s5;s1s8;s9;s10;s1s11;s4;s4;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000277701 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.16009999999994 0 1 AuxInfo=1/0/N:11,10,4,6,12,8,5,9,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20SOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2s4;s2s3s5;s5;s1s8;s9;s10;s1s11;s4;s4;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17273.inp" -scrdir="/scratch/" chk=000277701-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 000277701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000065 0.116370 0.038008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.520209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.7289952922 144 332 144 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16009999999994 AuxInfo=1/0/N:11,10,4,6,12,8,5,9,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20SOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2s4;s2s3s5;s5;s1s8;s9;s10;s1s11;s4;s4;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.459186 0.000000 5.469009 2.332107 0.000000 5.040219 2.453298 3.672001 0.000000 4.139000 2.362995 2.477865 1.511135 0.000000 6.429414 1.490000 3.572349 1.558130 2.413030 0.000000 5.248713 1.420504 1.246161 2.454238 1.489848 2.388900 0.000000 2.810207 3.650181 2.975800 2.618839 1.372434 3.768510 2.477198 0.000000 1.823771 4.889498 4.418446 3.232861 2.526939 4.672922 3.860446 1.444461 0.000000 2.649257 5.445780 5.491648 3.286097 3.223968 4.841208 4.701859 2.603665 1.403401 0.000000 2.638067 6.873248 6.765135 4.705172 4.613827 6.259704 6.070679 3.798667 2.383062 1.434126 0.000000 1.783398 7.436855 6.885552 5.537734 5.081084 7.066278 6.421362 3.965552 2.565743 2.362622 1.390053 0.000000 5.009302 3.267348 4.428699 1.105842 2.182634 2.215596 3.257493 2.972572 3.242030 3.019273 4.342610 5.278410 0.000000 5.144496 3.154066 4.327890 1.107235 2.173167 2.214489 3.168530 3.020301 3.354714 3.147600 4.491768 5.435768 1.781794 0.000000 6.963688 2.097595 4.156309 2.226347 3.108171 1.103070 3.055081 4.394321 5.232159 5.328207 6.702183 7.541049 2.391107 3.023546 0.000000 7.163528 2.094953 4.268439 2.235439 3.228262 1.101374 3.155254 4.554851 5.383199 5.418305 6.808028 7.700329 2.945177 2.396828 1.801504 0.000000 2.882270 3.971551 2.593063 3.542784 2.090797 4.448700 2.595585 1.100141 2.182058 3.526626 4.539705 4.398223 3.968830 3.990675 5.066391 5.249586 0.000000 3.708091 5.053277 5.560659 2.676839 3.114341 4.198561 4.584016 2.973242 2.197961 1.090822 2.221547 3.384484 2.316414 2.406408 4.650920 4.667760 4.034071 0.000000 3.691379 7.599922 7.713122 5.288502 5.446187 6.819248 6.929729 4.780295 3.410293 2.232079 1.092393 2.185105 4.820284 4.965187 7.206172 7.277668 5.587724 2.626791 0.000000 2.502639 8.510934 7.862403 6.623778 6.151044 8.153621 7.463341 4.992342 3.626542 3.417137 2.239637 1.088478 6.336044 6.500498 8.613394 8.783144 5.319818 4.394747 2.667198 0.000000 C9H8O2S 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 0 172.16009999999994 AuxInfo=1/0/N:11,10,4,6,12,8,5,9,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20SOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2s4;s2s3s5;s5;s1s8;s9;s10;s1s11;s4;s4;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.9920376 0.4144384 0.3448622 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= 4278 NPrTT= 21596 LenC2= 3933 LenP2D= 13507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.59D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -895.234194871358 -895.154767311915 0.079427559443 -895.403328250293 -0.248560938378 -895.359934421342 0.043393828951 -895.494311990913 -0.134377569571 -895.525014595396 -0.030702604483 -895.526426278283 -0.001411682887 -895.526646058379 -0.000219780096 -895.526668564762 -0.000022506382 -895.526670471956 -0.000001907195 -895.526817283366 -0.000146811410 -895.526816767581 0.000000515785 -895.526817411449 -0.000000643868 -895.526817489522 -0.000000078073 -895.526817504227 -0.000000014705 -895.526817504587 -0.000000000360 -895.526817504641 -0.000000000054 -895.526817504661 -0.000000000020 -895.526817505 18 8.921244835054e+02 -3.543507770670e+03 1.037127474368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 8.81D+02 2.78D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 2.06D+02 2.40D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 9.01D-01 1.02D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 7.84D-04 2.85D-03. 48 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 1.69D-07 4.63D-05. 8 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 1.85D-11 4.68D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 3.77D-15 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.035 1.265 124.144 0.368 -0.977 53.361 469.441 11.742 280.905 2.925 -3.471 81.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT644.800S 2018-03-20T10:00:17.000+01:00 -88.13515 -18.80201 -18.75366 -10.02260 -9.96969 -9.96178 -9.95046 -9.94025 -9.93908 -9.93441 -9.93320 -9.93235 -7.73678 -5.75855 -5.75379 -5.74861 -0.99968 -0.93430 -0.82714 -0.76536 -0.71006 -0.69251 -0.67382 -0.62323 -0.56966 -0.52989 -0.51738 -0.48970 -0.47087 -0.45781 -0.43980 -0.41759 -0.38926 -0.37575 -0.37366 -0.37225 -0.36929 -0.35442 -0.35231 -0.33820 -0.32318 -0.30562 -0.27964 -0.24784 -0.24679 -0.22493 -0.21060 -0.11099 -0.04231 -0.02072 0.00344 0.03252 0.03796 0.04072 0.06823 0.07687 0.10101 0.12192 0.12418 0.13597 0.14161 0.14732 0.17247 0.18242 0.18631 0.21166 0.22462 0.23276 0.23569 0.26052 0.27080 0.27159 0.27479 0.29239 0.29570 0.30156 0.31987 0.32337 0.32642 0.34243 0.34651 0.35944 0.36732 0.38864 0.39031 0.39689 0.40290 0.43844 0.44386 0.44638 0.46248 0.46630 0.48339 0.50204 0.52292 0.55802 0.56206 0.57100 0.59845 0.61863 0.65274 0.66781 0.73919 0.75780 0.76985 0.80049 0.80701 0.83772 0.86282 0.87954 0.90085 0.91472 0.93280 0.93731 0.99104 1.01163 1.04378 1.06432 1.08458 1.11598 1.14072 1.15918 1.28257 1.31995 1.35008 1.40993 1.64754 1.72921 5.07055 5.09814 5.21579 7.41210 22.28108 22.43271 22.48290 22.51934 22.54974 22.59860 22.63717 22.69712 22.73663 41.49865 41.55226 191.67196 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 S O O C C C C C C C C C H H H H H H H H 0.271736 -0.222298 -0.222770 -0.548883 0.205290 -0.315219 0.134735 -0.249725 -0.130110 -0.272000 -0.147035 -0.512496 0.247678 0.247877 0.230813 0.231536 0.270130 0.258547 0.249993 0.272200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O C C C C C C C C C 0.271736 -0.222298 -0.222770 -0.053328 0.205290 0.147130 0.134735 0.020406 -0.130110 -0.013453 0.102958 -0.240296 0.00000 1.55510678e+00 2.17863552e+00 6.88227094e-02 2.14035356e+02 1.26491567e+00 1.24143650e+02 3.67642344e-01 -9.77461104e-01 5.33605669e+01 -10.9451 -7.7220 -2.8484 -0.0019 -0.0009 -0.0009 17.3151 81.3810 99.3418 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 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