Gaussian 09 GINC-KIMIK2019 CBGUSER 000240545 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 136.0618 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,1,3,2,4/E:(1,2)(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1C3C3CCC3C3HHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7056.inp" -scrdir="/scratch/" chk=000240545.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 000240545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 12 12 12 12 12 12 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 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 17 10 18 9 10 6 7 8 9 10 11 12 13 14 15 16 1.3747 0.9964 1.3746 0.9964 1.2127 1.2127 1.3662 1.4848 1.4849 1.4715 1.4715 1.1114 1.0985 1.1035 1.1035 1.0985 1.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 7 5 5 9 5 5 5 11 11 12 5 5 5 14 14 15 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 17 18 7 8 8 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 3 6 6 4 6 6 112.2002 112.2027 121.9127 121.9141 116.1732 121.8373 121.834 116.3287 112.6348 113.4206 111.1794 106.6517 105.4467 107.0025 111.1704 113.4187 112.6391 106.9936 105.4725 106.6426 119.35 110.9003 129.7207 119.3531 110.9062 129.7116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 3 6 4 6 9 10 9 10 11 12 13 11 12 13 14 15 16 14 15 16 1 3 1 3 2 4 2 4 4.4785 -177.2957 4.4804 -177.2939 -179.9408 0.0591 0.0583 -179.9418 -34.7319 -155.9943 83.3694 145.269 24.0066 -96.6297 83.457 -155.9263 -34.6739 -96.5439 24.0729 145.3252 -146.2921 31.6972 33.708 -148.3026 -146.3396 31.6499 33.6602 -148.3502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2820 LenP2D= 10184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.33D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00152 0.01019 0.01480 0.01705 0.01758 0.02025 0.02041 0.02653 0.06098 0.06500 0.06986 0.07050 0.07135 0.07622 0.13929 0.15731 0.15930 0.16003 0.16032 0.16056 0.16192 0.16654 0.24871 0.25010 0.25053 0.25597 0.28100 0.29216 0.30396 0.32410 0.32836 0.33275 0.33318 0.33644 0.33854 0.34489 0.34642 0.35277 0.39030 0.48328 0.48592 0.49776 0.51759 0.53563 0.69750 0.94267 0.98530 RFO step: Lambda=-3.08388349D-08. 1 2 0.00113965 0.00000072 0.00000061 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 2.64875 1.88089 2.64880 1.88078 2.37150 2.37176 2.61041 2.86163 2.86147 2.82248 2.82162 2.07651 2.09394 2.08888 2.08920 2.09395 2.07648 1.90073 1.90080 2.14752 2.14734 1.98832 2.12165 2.12225 2.03929 1.98646 1.91006 1.91390 1.86207 1.92021 1.86678 1.91325 1.91026 1.98733 1.86577 1.91936 1.86345 2.11895 1.94083 2.22260 2.11873 1.94078 2.22292 0.08831 -3.09355 0.08764 -3.09295 -3.13678 0.00567 0.00674 -3.13399 0.34949 -1.73183 2.50871 -2.79388 1.40798 -0.63466 2.48905 -1.75298 0.33082 -0.65077 1.39039 -2.80900 -2.46067 0.63770 0.68011 -2.50472 -2.48326 0.61644 0.65915 -2.52433 0.00004 -0.00001 0.00007 0.00000 -0.00006 -0.00005 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00004 -0.00001 -0.00003 -0.00005 0.00004 -0.00001 -0.00001 -0.00002 0.00009 0.00000 0.00003 0.00000 0.00001 0.00007 -0.00003 -0.00001 -0.00004 -0.00006 0.00019 -0.00013 0.00018 -0.00026 0.00008 0.00005 -0.00005 0.00000 -0.00001 0.00003 -0.00002 0.00008 -0.00024 0.00004 -0.00011 0.00009 0.00012 0.00004 -0.00015 0.00012 0.00009 -0.00002 -0.00008 -0.00029 0.00000 0.00014 -0.00012 -0.00013 0.00002 -0.00027 -0.00012 0.00027 0.00029 0.00034 0.00040 0.00042 0.00047 -0.00104 -0.00126 -0.00125 -0.00117 -0.00139 -0.00138 -0.00155 -0.00124 -0.00169 -0.00138 0.00130 0.00102 0.00144 0.00116 0.00006 -0.00001 0.00009 0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00005 0.00006 0.00001 -0.00002 0.00005 -0.00006 0.00001 0.00001 -0.00012 0.00006 0.00006 -0.00005 0.00012 -0.00008 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00005 0.00000 -0.00009 -0.00001 0.00001 -0.00008 -0.00018 -0.00001 -0.00011 0.00031 0.00039 0.00036 0.00025 0.00033 0.00030 -0.00027 -0.00036 -0.00038 -0.00021 -0.00030 -0.00032 -0.00009 -0.00018 0.00001 -0.00008 0.00018 0.00020 0.00009 0.00011 0.00011 -0.00002 0.00013 0.00000 -0.00006 -0.00008 0.00002 0.00003 0.00003 -0.00005 0.00008 0.00002 0.00002 -0.00002 0.00000 0.00007 -0.00006 -0.00002 -0.00007 -0.00008 0.00021 -0.00014 0.00017 -0.00032 0.00014 0.00006 -0.00007 0.00004 -0.00007 0.00003 -0.00001 -0.00003 -0.00017 0.00009 -0.00016 0.00021 0.00005 0.00002 -0.00016 0.00015 0.00005 -0.00003 -0.00003 -0.00029 -0.00008 0.00013 -0.00011 -0.00021 -0.00016 -0.00029 -0.00024 0.00058 0.00067 0.00070 0.00065 0.00074 0.00077 -0.00131 -0.00162 -0.00163 -0.00138 -0.00169 -0.00169 -0.00163 -0.00142 -0.00168 -0.00147 0.00148 0.00123 0.00153 0.00127 2.64886 1.88086 2.64893 1.88078 2.37144 2.37168 2.61044 2.86166 2.86149 2.82244 2.82170 2.07653 2.09396 2.08886 2.08920 2.09402 2.07643 1.90072 1.90073 2.14744 2.14755 1.98819 2.12182 2.12193 2.03944 1.98652 1.91000 1.91394 1.86200 1.92024 1.86678 1.91321 1.91009 1.98742 1.86561 1.91956 1.86350 2.11897 1.94067 2.22275 2.11878 1.94075 2.22289 0.08801 -3.09364 0.08778 -3.09306 -3.13700 0.00551 0.00646 -3.13423 0.35007 -1.73116 2.50940 -2.79323 1.40873 -0.63389 2.48774 -1.75460 0.32920 -0.65215 1.38870 -2.81069 -2.46230 0.63628 0.67842 -2.50618 -2.48178 0.61767 0.66068 -2.52306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000017 0.003869 0.001140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.409877e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 17 10 18 9 10 6 7 8 9 10 11 12 13 14 15 16 1.4017 0.9953 1.4017 0.9953 1.2549 1.2551 1.3814 1.5143 1.5142 1.4936 1.4931 1.0988 1.1081 1.1054 1.1056 1.1081 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 6 6 7 5 5 9 5 5 5 11 11 12 5 5 5 14 14 15 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 17 18 7 8 8 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 3 6 6 4 6 6 108.904 108.9081 123.0439 123.0335 113.9226 121.5615 121.5957 116.8428 113.8156 109.4386 109.6585 106.6885 110.0199 106.9588 109.621 109.45 113.8654 106.901 109.971 106.7681 121.4069 111.2013 127.3453 121.394 111.1984 127.3639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 18 18 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 9 9 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 3 6 4 6 9 10 9 10 11 12 13 11 12 13 14 15 16 14 15 16 1 3 1 3 2 4 2 5.0595 -177.2475 5.0216 -177.213 -179.7245 0.3247 0.3863 -179.5645 20.0243 -99.2268 143.7383 -160.0773 80.6716 -36.3633 142.6118 -100.4382 18.9548 -37.2866 79.6634 -160.9436 -140.9859 36.5373 38.9672 -143.5097 -142.2804 35.3196 37.7666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0618 AuxInfo=1/0/N:7,8,5,6,9,10,1,3,2,4/E:(1,2)(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1C3C3CCC3C3HHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.626222 0.000000 2.234829 3.723838 0.000000 3.724250 2.234826 4.756435 0.000000 3.559884 3.560066 3.029693 3.029344 0.000000 2.344865 2.344898 2.432425 2.432357 1.366219 0.000000 4.780633 4.158235 4.493920 2.908917 1.484821 2.493187 0.000000 4.158037 4.780871 2.909578 4.493671 1.484860 2.493239 2.520808 0.000000 1.374672 2.721345 1.212673 3.620588 2.480521 1.471526 3.856463 2.927449 0.000000 2.721534 1.374607 3.620467 1.212695 2.480482 1.471527 2.927325 3.856487 2.500313 0.000000 4.803587 3.949911 5.020142 2.189015 2.170255 2.717316 1.111371 3.415680 4.159772 2.636977 0.000000 5.587274 5.228204 5.134490 3.860257 2.169796 3.389063 1.098496 2.641136 4.628670 3.962319 1.772430 0.000000 5.321988 4.252229 4.885659 3.227096 2.146213 2.986270 1.103465 3.097554 4.329579 3.231270 1.762397 1.770092 0.000000 4.252914 5.322591 3.229296 4.885513 2.146137 2.986808 3.096788 1.103465 3.232513 4.329895 3.803133 3.009115 3.900881 0.000000 5.227898 5.587282 3.860408 5.134138 2.169826 3.388940 2.641365 1.098519 3.962150 4.628539 3.684162 2.431631 3.010182 1.770008 0.000000 3.949311 4.803832 2.189184 5.019882 2.170317 2.717189 3.415907 1.111338 2.636653 4.159724 4.300217 3.684048 3.804321 1.762672 1.772317 0.000000 0.996376 3.384151 2.350649 4.701648 4.377699 3.233423 5.683423 4.752788 1.979279 3.680794 5.773238 6.452190 6.205178 4.785712 5.825662 4.357409 0.000000 3.384281 0.996363 4.701256 2.350690 4.377814 3.233445 4.752897 5.683602 3.680669 1.979240 4.357986 5.825932 4.784742 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13231 0.85943 0.95063 0.87977 1.22930 0.99321 1.24365 0.43357 0.20602 0.48418 1.13231 0.85943 0.95062 0.87976 1.07347 1.20705 1.18568 0.28785 0.41568 0.42015 1.13244 0.85924 0.97097 0.84181 1.07893 1.28983 1.04533 0.23013 0.43173 0.34976 1.13244 0.85924 0.97097 0.84181 1.18816 1.11244 1.11349 0.31535 0.33609 0.36023 1.17453 0.81384 0.77056 0.38525 0.92985 0.92407 0.67067 -0.08801 -0.06251 0.15473 1.17419 0.81400 0.74724 0.41411 0.88098 0.90725 0.87851 -0.03483 -0.04823 0.22714 1.17413 0.81429 0.72192 0.73785 0.95255 0.88048 0.92725 0.22773 0.15826 0.23370 1.17413 0.81429 0.72192 0.73787 0.87192 0.95469 0.93366 0.13547 0.24497 0.23923 1.17453 0.81382 0.80612 0.20838 0.84322 0.88492 0.75688 0.10640 0.12840 0.15003 1.17453 0.81382 0.80611 0.20834 0.93508 0.78040 0.76956 0.14579 0.11844 0.12059 0.49690 0.20882 0.51112 0.25289 0.50254 0.24815 0.50255 0.24820 0.51110 0.25289 0.49694 0.20880 0.47062 0.14920 0.47063 0.14919 0.3437 -0.5576 0.1255 0.6670 -59.0583 -48.8000 -59.7646 -7.1653 7.4625 1.3218 -3.1840 7.0743 -3.8903 -7.1653 7.4625 1.3218 -24.3362 46.1549 15.8123 3.5902 12.8021 -4.0404 -5.1083 6.1319 6.1576 3.1858 -761.8760 -684.2053 -151.6786 -58.0281 37.1064 23.1506 66.7165 -18.4893 66.1131 -284.0455 -147.3627 -165.4540 21.6910 2.7995 2.4530 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:7,8,5,6,9,10,1,3,2,4/E:(1,2)(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1C3C3CCC3C3HHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.843255 0.000000 2.317928 3.790051 0.000000 3.804691 2.317931 4.831875 0.000000 3.591786 3.597698 3.059668 3.055464 0.000000 2.389493 2.389093 2.465715 2.465616 1.381371 0.000000 4.860205 4.212015 4.548919 2.960776 1.514309 2.546091 0.000000 4.199851 4.864732 2.970315 4.545603 1.514222 2.545889 2.538824 0.000000 1.401657 2.807631 1.254941 3.676901 2.509746 1.493593 3.923670 2.988598 0.000000 2.815926 1.401687 3.672449 1.255084 2.509760 1.493135 2.989391 3.923343 2.544460 0.000000 5.020135 3.746733 4.990900 2.347450 2.201002 2.741337 1.098844 3.486853 4.221525 2.618692 0.000000 5.200317 4.844997 5.156267 3.185905 2.153549 3.125821 1.108065 2.962137 4.447946 3.491451 1.770472 0.000000 5.709863 5.045082 5.001832 3.989210 2.154356 3.366709 1.105386 2.632467 4.613611 3.948014 1.805823 1.778825 0.000000 5.018657 5.711103 3.995040 4.995227 2.153930 3.362083 2.637117 1.105557 3.939726 4.609635 3.719827 2.702920 2.575630 0.000000 4.852081 5.220093 3.209907 5.151767 2.153625 3.133834 2.953807 1.108072 3.505908 4.454115 3.807257 3.607939 2.689120 1.778303 0.000000 3.729449 5.014633 2.351242 4.992872 2.201513 2.739279 3.489254 1.098828 2.612523 4.219804 4.368382 3.820082 3.715956 1.805411 1.771380 0.000000 0.995322 3.581011 2.383260 4.783322 4.381186 3.251480 5.737811 4.757813 1.964507 3.760004 5.949123 6.099124 6.520455 5.606556 5.331907 4.106787 0.000000 3.585210 0.995266 4.769953 2.383167 4.385813 3.251017 4.768296 5.741401 3.753977 1.964539 4.123798 5.321644 5.631575 6.520842 6.116092 5.944449 4.301318 0.000000 1.4127721 1.3869408 0.7771771 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2818 LenP2D= 10100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -533.389431630260 -533.315943507698 0.073488122563 -533.562700207324 -0.246756699627 -533.523244521323 0.039455686001 -533.657498038653 -0.134253517330 -533.686734701962 -0.029236663309 -533.687038716315 -0.000304014353 -533.687153806675 -0.000115090360 -533.687158181838 -0.000004375163 -533.687135116774 0.000023065064 -533.687135126043 -0.000000009269 -533.687135195701 -0.000000069657 -533.687135233021 -0.000000037320 -533.687135239198 -0.000000006177 -533.687135239475 -0.000000000278 -533.687135239481 -0.000000000006 -533.687135239487 -0.000000000005 -533.687135239 17 5.319687143885e+02 -2.341101512060e+03 7.308659561818e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055880. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35214618e-01 -2.19395009e-01 4.93928377e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018659519 0.017972196 0.015366950 -0.003842418 0.018473736 -0.023541433 0.063619728 0.006364007 -0.028041603 -0.040648633 -0.043569194 0.036316558 0.002208011 -0.003556940 0.000787932 -0.000102065 0.000161286 -0.000048856 -0.019720180 -0.015640933 0.010757244 0.024798017 0.007424936 -0.008864439 -0.038089895 -0.000017840 0.015177590 0.020780958 0.028100467 -0.021375514 0.004637628 0.001245681 -0.004120843 0.006420638 0.000237147 -0.000247015 0.001145314 -0.001087992 -0.004029536 -0.000390018 -0.000143772 0.004295315 -0.003261367 -0.005372563 0.001378767 -0.004061297 -0.002207147 0.004309142 0.002032840 -0.005005823 -0.001190042 0.003132258 -0.003377252 0.003069785 0.063619728 0.017584895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -533.700473689292 -533.700515995297 -0.000042306005 -533.700515474503 0.000000520793 -533.700516284649 -0.000000810146 -533.700516404366 -0.000000119717 -533.700516415669 -0.000000011302 -533.700516416130 -0.000000000462 -533.700516416180 -0.000000000050 -533.700516416207 -0.000000000026 -533.700516416 9 5.313218661437e+02 -2.319846485023e+03 7.205813152212e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24054066. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -18.811876 -18.811874 -18.770615 -18.770528 -10.046109 -10.046058 -9.963219 -9.942845 -9.905646 -9.905447 -1.023363 -1.016143 -0.939365 -0.937696 -0.775969 -0.696996 -0.644420 -0.590633 -0.585082 -0.491247 -0.485440 -0.433514 -0.424833 -0.418787 -0.406547 -0.384907 -0.384180 -0.371633 -0.360497 -0.356866 -0.344094 -0.335437 -0.330141 -0.281481 -0.271777 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1.457985 1.737104 1.117300 1.809546 1.861099 1.640719 2.364723 2.447443 1.608083 2.450443 2.350595 1.847827 2.351317 2.121393 1.571633 1.602894 1.156061 1.225764 1.102825 1.019241 2.220231 2.698156 1.009544 1.251702 1.389536 1.558111 2.218454 1.478065 1.346483 1.503339 1.547550 1.371803 1.347087 1.224744 1.754977 1.836728 2.388116 2.093266 2.118975 2.072726 1.571182 1.892656 2.379498 2.995206 2.254093 2.060537 2.135650 3.165403 2.728874 2.783054 2.325974 2.704675 2.375666 2.492249 2.867864 2.744224 2.316144 2.519293 3.129514 2.731733 2.707777 2.722542 3.069213 3.129819 2.768351 2.862517 2.638690 2.831638 2.914623 2.762554 2.671772 2.793537 2.599311 2.792569 2.624618 4.862097 4.769832 5.276212 5.231325 57.412589 57.399117 57.394707 57.386207 57.400021 57.395938 105.856272 105.854739 105.840249 105.842155 5.313218661437D+02 PT1663.900S 2018-01-25T04:05:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C H H H H H H H H -0.412053 -0.412011 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0.50502 -0.15986 0.14581 1.23141 -0.86470 0.10556 0.15325 -0.61552 0.44119 -0.76241 -0.82871 0.09513 0.02962 -0.61506 0.49905 -0.47384 -0.08182 -0.17268 -0.25470 -0.06059 -0.17984 -0.07850 -0.23441 -0.31213 -0.03652 -0.07996 -0.06395 0.00678 -0.00404 -0.02886 0.01155 -0.00644 -0.00308 -0.01115 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13238 0.85936 0.95526 0.89287 1.22048 0.99282 1.22876 0.44286 0.21085 0.47378 1.13238 0.85936 0.95516 0.89300 1.06102 1.21026 1.17097 0.27472 0.43780 0.41542 1.13254 0.85915 0.97573 0.86426 1.04111 1.29528 1.03653 0.25320 0.44359 0.34260 1.13254 0.85915 0.97567 0.86416 1.20315 1.07050 1.09940 0.34310 0.34580 0.35104 1.17459 0.81387 0.76845 0.42792 0.91683 0.90864 0.66922 -0.08301 -0.07144 0.17187 1.17427 0.81403 0.74743 0.43993 0.86978 0.89535 0.86796 -0.05949 -0.05875 0.22687 1.17418 0.81429 0.72486 0.73474 0.94529 0.86758 0.92585 0.20533 0.15166 0.22743 1.17418 0.81429 0.72482 0.73499 0.85896 0.95554 0.92419 0.12659 0.24804 0.21080 1.17464 0.81383 0.80444 0.26829 0.82052 0.86299 0.75162 0.11709 0.13273 0.14508 1.17464 0.81383 0.80447 0.26675 0.91600 0.75767 0.76177 0.14498 0.14339 0.10679 0.50716 0.22658 0.50153 0.24812 0.50770 0.26595 0.50750 0.26561 0.50163 0.24818 0.50735 0.22636 0.47322 0.14625 0.47321 0.14616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C H H H H H H H H -0.409419 -0.410081 -0.243978 -0.244522 0.303055 0.082617 -0.771228 -0.772409 0.108781 0.109703 0.266256 0.250353 0.226345 0.226895 0.250188 0.266291 0.380531 0.380623 0.00000 1.90252567e-01 -3.00414462e-01 7.89037389e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4836 -0.7636 0.2006 0.9258 -58.1279 -48.2891 -61.9554 -6.6295 8.1133 1.2642 -2.0038 7.8350 -5.8312 -6.6295 8.1133 1.2642 -25.2590 43.5332 19.1006 7.9962 11.2306 -5.3699 -3.6830 2.5735 7.2232 3.5770 -769.4254 -695.4285 -177.3309 -50.9893 63.1020 32.4135 71.5940 -1.9519 74.5943 -282.3561 -165.6368 -170.9586 35.6040 8.4792 -2.4936 0 -533.7005164 7.237E-9 3.185E-5 -1.4897566,5.8251309,-4.3353743,-4.9288381,6.0320574,0.9399259 C01 [X(C6H8O4)] 0.1902526 -0.3004145 0.0789037 @ -0.000035562 0.000026553 0.000012140 -0.000016715 0.000044652 -0.000060974 -0.000055668 -0.000008580 0.000023851 0.000029412 0.000013894 -0.000032001 -0.000022273 0.000006993 0.000007685 -0.000032793 0.000046766 -0.000007727 0.000012260 -0.000003029 -0.000031524 0.000020319 0.000009968 0.000045359 0.000111685 -0.000012054 -0.000040632 -0.000015479 -0.000091224 0.000095462 -0.000002611 -0.000000829 0.000003728 0.000002991 0.000002327 0.000009215 0.000009236 0.000001118 0.000009946 -0.000003282 -0.000002722 -0.000010142 0.000005203 -0.000009121 -0.000013259 -0.000002207 -0.000003655 -0.000015060 -0.000007606 -0.000009618 0.000001327 0.000003090 -0.000011439 0.000002606 136.0618 AuxInfo=1/0/N:7,8,5,6,9,10,1,3,2,4/E:(1,2)(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1C3C3CCC3C3HHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000240545 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,1,3,2,4/E:(1,2)(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1C3C3CCC3C3HHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8152.inp" -scrdir="/scratch/" chk=000240545-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 000240545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 12 12 12 12 12 12 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 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000046 0.022787 0.007409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.879092e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.2427922302 116 272 116 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:7,8,5,6,9,10,1,3,2,4/E:(1,2)(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1C3C3CCC3C3HHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.843255 0.000000 2.317928 3.790051 0.000000 3.804691 2.317930 4.831875 0.000000 3.591786 3.597698 3.059669 3.055464 0.000000 2.389493 2.389092 2.465716 2.465616 1.381372 0.000000 4.860205 4.212015 4.548920 2.960776 1.514309 2.546091 0.000000 4.199851 4.864732 2.970316 4.545602 1.514222 2.545889 2.538824 0.000000 1.401658 2.807631 1.254941 3.676901 2.509746 1.493593 3.923670 2.988597 0.000000 2.815926 1.401687 3.672449 1.255083 2.509759 1.493134 2.989391 3.923342 2.544460 0.000000 5.020134 3.746733 4.990900 2.347450 2.201001 2.741337 1.098844 3.486852 4.221525 2.618692 0.000000 5.200317 4.844997 5.156267 3.185905 2.153548 3.125821 1.108065 2.962136 4.447945 3.491450 1.770472 0.000000 5.709864 5.045082 5.001832 3.989211 2.154356 3.366710 1.105386 2.632466 4.613611 3.948015 1.805823 1.778826 0.000000 5.018657 5.711102 3.995041 4.995227 2.153930 3.362083 2.637117 1.105557 3.939726 4.609635 3.719827 2.702920 2.575630 0.000000 4.852081 5.220093 3.209907 5.151767 2.153625 3.133834 2.953807 1.108072 3.505908 4.454115 3.807257 3.607939 2.689120 1.778304 0.000000 3.729448 5.014632 2.351242 4.992872 2.201513 2.739279 3.489254 1.098829 2.612523 4.219804 4.368382 3.820082 3.715956 1.805411 1.771380 0.000000 0.995323 3.581011 2.383260 4.783322 4.381187 3.251480 5.737812 4.757813 1.964508 3.760005 5.949123 6.099125 6.520456 5.606557 5.331906 4.106787 0.000000 3.585209 0.995265 4.769953 2.383167 4.385813 3.251016 4.768296 5.741401 3.753977 1.964539 4.123798 5.321643 5.631575 6.520841 6.116092 5.944448 4.301318 0.000000 C6H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:7,8,5,6,9,10,1,3,2,4/E:(1,2)(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1C3C3CCC3C3HHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 1.4127721 1.3869409 0.7771771 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= 2926 NPrTT= 15112 LenC2= 2818 LenP2D= 10100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 116 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -533.396255575195 -533.242776218468 0.153479356727 -533.548920259889 -0.306144041421 -533.499091024608 0.049829235281 -533.677094418906 -0.178003394297 -533.699978563626 -0.022884144720 -533.700453220668 -0.000474657042 -533.700514082250 -0.000060861583 -533.700522073347 -0.000007991096 -533.700494397684 0.000027675662 -533.700493563459 0.000000834225 -533.700494592726 -0.000001029267 -533.700494589368 0.000000003357 -533.700494599285 -0.000000009917 -533.700494600169 -0.000000000884 -533.700494600279 -0.000000000110 -533.700494600278 0.000000000000 -533.700494600285 -0.000000000007 -533.700494600 18 5.313220219368e+02 -2.319846782486e+03 7.205814737186e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24054258. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24047774. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.20D-15 1.75D-09 XBig12= 2.00D+02 8.91D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.20D-15 1.75D-09 XBig12= 8.49D+01 2.23D+00. 54 vectors produced by pass 2 Test12= 5.20D-15 1.75D-09 XBig12= 2.57D-01 7.14D-02. 54 vectors produced by pass 3 Test12= 5.20D-15 1.75D-09 XBig12= 1.91D-04 2.67D-03. 36 vectors produced by pass 4 Test12= 5.20D-15 1.75D-09 XBig12= 2.76D-08 2.15D-05. 6 vectors produced by pass 5 Test12= 5.20D-15 1.75D-09 XBig12= 2.58D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.75D-09 XBig12= 9.91D-16 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 260 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.087 0.159 86.864 -0.050 5.259 51.284 189.138 0.238 157.461 -0.248 29.813 93.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.400S 2018-01-25T04:07:07.000+01:00 -18.81188 -18.81187 -18.77061 -18.77053 -10.04611 -10.04605 -9.96321 -9.94284 -9.90564 -9.90545 -1.02336 -1.01614 -0.93936 -0.93769 -0.77597 -0.69699 -0.64442 -0.59063 -0.58508 -0.49124 -0.48544 -0.43351 -0.42483 -0.41879 -0.40654 -0.38491 -0.38418 -0.37163 -0.36049 -0.35687 -0.34409 -0.33544 -0.33014 -0.28148 -0.27177 -0.25431 -0.24746 -0.22500 -0.09802 -0.06431 0.01441 0.03584 0.05006 0.09122 0.09959 0.11591 0.13447 0.13574 0.15044 0.15755 0.16569 0.18763 0.19179 0.19852 0.22470 0.24038 0.24214 0.27050 0.27636 0.28028 0.31748 0.32708 0.32755 0.33815 0.35700 0.38436 0.38482 0.39694 0.40470 0.45265 0.46802 0.48294 0.50246 0.51065 0.55078 0.60318 0.60555 0.62533 0.63072 0.66439 0.71627 0.73936 0.76249 0.77657 0.81628 0.82551 0.84368 0.84717 0.87019 0.88691 0.93371 0.97474 1.00687 1.06426 1.06700 1.10715 1.10820 1.11972 1.14211 1.14860 1.23315 1.32649 1.55690 1.56178 1.70564 1.71702 22.28617 22.50772 22.53623 22.59506 22.62525 22.71066 41.44428 41.44759 41.54000 41.54554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C H H H H H H H H -0.409404 -0.410080 -0.243986 -0.244521 0.303075 0.082696 -0.771243 -0.772333 0.108741 0.109723 0.266250 0.250352 0.226339 0.226864 0.250147 0.266237 0.380525 0.380617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.028879 -0.029463 -0.243986 -0.244521 0.303075 0.082696 -0.028301 -0.029084 0.108741 0.109723 0.00000 -3.64090242e-01 -6.06225278e-03 1.16501587e-02 1.04086562e+02 1.58663230e-01 8.68635228e+01 -4.96956124e-02 5.25900734e+00 5.12840741e+01 -12.4216 -9.1623 -7.3590 -0.0010 -0.0005 -0.0002 26.7591 66.7032 86.4277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5577 66.6438 86.4250 109.3497 144.3286 193.1708 202.2680 235.7938 370.1937 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