Gaussian 09 GINC-KIMIK2069 CBGUSER 000070643 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:11,6,7,8,9,12,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:20OO1O1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s1;s3s10;s6;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20313.inp" -scrdir="/scratch/" chk=000070643.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 5 11 10 12 6 7 10 8 9 8 13 9 14 15 16 12 17 18 19 20 1.3609 1.4269 1.2354 1.2185 1.3948 1.3949 1.4546 1.3948 1.3948 1.3949 1.0861 1.395 1.0868 1.0847 1.0866 1.5075 1.0954 1.0953 1.0949 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 2 2 4 1 1 1 17 17 18 3 3 10 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 11 7 10 10 8 9 9 8 13 13 9 14 14 6 15 15 7 16 16 4 12 12 17 18 19 18 19 19 10 20 20 117.0752 120.0041 119.9659 120.03 120.0134 119.9884 119.9981 119.9951 122.0372 117.9673 119.9964 121.2115 118.7921 120.0064 123.8043 116.1892 119.9998 120.3251 119.6751 124.0651 114.87 121.0645 111.5568 111.5491 107.1736 112.2711 106.9686 106.9674 119.7779 124.9698 115.2333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 7 7 10 10 6 6 10 10 6 6 7 7 1 1 9 9 1 1 8 8 4 4 13 13 4 4 14 14 2 2 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 5 5 11 11 11 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 8 9 17 18 19 8 13 8 13 9 14 9 14 2 12 2 12 6 15 6 15 7 16 7 16 5 15 5 15 5 16 5 16 3 20 3 20 0.0007 -179.9063 63.195 -63.2552 179.9727 0.0045 179.7605 179.9703 -0.2736 0.0 179.9888 -179.9658 0.023 -179.7713 -0.0021 0.1945 179.9638 -179.9074 0.1475 -0.0005 -179.9455 179.9119 -0.0671 0.0049 -179.9741 -0.0043 179.9449 -179.7701 0.179 -0.0047 179.9745 -179.9938 -0.0146 -59.9981 118.4965 120.2126 -61.2928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 98 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3630 LenP2D= 12897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.51D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00447 0.01336 0.01921 0.02138 0.02150 0.02156 0.02156 0.02157 0.02161 0.02165 0.02195 0.02202 0.03486 0.06600 0.09661 0.10739 0.12790 0.13374 0.15965 0.16000 0.16016 0.16106 0.16181 0.16356 0.19757 0.21976 0.22658 0.23916 0.24062 0.24855 0.25193 0.27959 0.29505 0.31443 0.33426 0.34106 0.34206 0.34266 0.35197 0.35246 0.35410 0.35695 0.37726 0.38569 0.42310 0.43384 0.45210 0.46125 0.46991 0.49639 0.53630 0.85826 0.92065 RFO step: Lambda=-2.77991504D-07. 1 2 3 0.00191339 0.00000293 0.00000000 0.00000216 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 2.62894 2.77641 2.39460 2.36152 2.68991 2.70055 2.80684 2.68304 2.69022 2.66131 2.06884 2.63997 2.06912 2.06644 2.06695 2.92146 2.09076 2.09068 2.07673 2.11302 2.06450 2.06625 2.15364 2.06292 2.17467 2.00976 2.09876 2.11419 2.10804 2.06071 2.11378 2.05897 2.11043 2.08381 2.11210 2.08727 2.08952 2.06815 2.12552 2.14347 2.07066 2.06866 1.93883 1.93852 1.83185 1.91919 1.91672 1.91701 2.14287 2.10791 2.03104 -0.00829 3.13200 1.07549 -1.06652 -3.13720 0.00019 3.11718 -3.11136 0.00563 0.00778 -3.13032 3.12092 -0.01719 2.99845 -0.17383 -0.11316 2.99775 -3.13349 0.00722 0.00946 -3.13301 3.14114 -0.00323 -0.00168 3.13712 -0.00868 3.13378 -3.12632 0.01614 -0.00704 3.13743 3.13096 -0.00775 -0.39228 2.69343 2.77870 -0.41878 0.00007 0.00018 0.00006 -0.00002 0.00003 0.00005 0.00014 0.00003 0.00007 0.00014 0.00001 0.00005 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00005 -0.00001 0.00004 -0.00003 0.00008 -0.00005 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00006 -0.00006 0.00003 0.00000 -0.00003 -0.00004 -0.00004 0.00008 -0.00003 -0.00003 -0.00001 0.00006 0.00001 0.00000 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00019 0.00012 -0.00015 0.00013 0.00012 0.00051 0.00005 0.00009 0.00026 0.00001 0.00010 0.00003 0.00009 0.00005 -0.00015 -0.00004 -0.00004 0.00016 0.00017 0.00000 -0.00010 0.00030 -0.00019 0.00011 -0.00002 -0.00009 0.00001 0.00029 -0.00028 0.00006 0.00011 -0.00016 0.00005 0.00033 -0.00038 0.00007 0.00008 -0.00015 -0.00026 0.00007 0.00019 -0.00012 -0.00011 -0.00010 0.00045 -0.00008 -0.00008 0.00030 -0.00004 -0.00021 0.00036 0.00040 -0.00007 -0.00050 -0.00029 0.00004 0.00076 -0.00064 0.00007 -0.00024 -0.00032 0.00042 0.00034 0.00295 0.00280 0.00227 0.00212 -0.00019 -0.00015 -0.00023 -0.00019 0.00000 0.00011 0.00003 0.00014 0.00019 0.00015 -0.00052 -0.00055 0.00020 0.00009 0.00028 0.00017 0.00105 0.00204 0.00119 0.00219 0.00010 0.00043 0.00001 0.00007 -0.00007 0.00003 0.00000 -0.00005 0.00009 0.00007 -0.00001 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00020 -0.00020 0.00022 -0.00017 -0.00005 0.00003 0.00005 -0.00010 -0.00003 -0.00006 0.00009 -0.00001 0.00008 -0.00007 0.00005 -0.00004 -0.00001 -0.00009 -0.00008 0.00018 -0.00012 -0.00012 -0.00010 0.00010 0.00013 0.00011 0.00001 -0.00010 0.00009 0.00005 -0.00010 0.00001 0.00005 0.00004 0.00002 -0.00067 0.00038 -0.00030 0.00026 0.00023 -0.00008 -0.00011 0.00009 0.00072 0.00045 0.00108 -0.00006 -0.00002 0.00010 0.00014 0.00032 0.00014 0.00017 0.00000 -0.00019 -0.00023 0.00047 0.00043 -0.00036 -0.00017 -0.00032 -0.00014 0.00000 0.00011 -0.00060 -0.00049 0.00011 0.00062 0.00013 -0.00008 0.00006 0.00015 0.00051 0.00000 0.00018 0.00033 0.00000 0.00005 0.00003 0.00007 0.00006 -0.00016 -0.00008 -0.00008 0.00012 0.00016 -0.00001 -0.00010 0.00050 -0.00039 0.00032 -0.00019 -0.00014 0.00005 0.00034 -0.00038 0.00003 0.00005 -0.00007 0.00004 0.00041 -0.00045 0.00012 0.00004 -0.00016 -0.00035 -0.00001 0.00037 -0.00023 -0.00023 -0.00019 0.00055 0.00004 0.00003 0.00031 -0.00014 -0.00012 0.00041 0.00029 -0.00007 -0.00045 -0.00025 0.00006 0.00009 -0.00026 -0.00023 0.00002 -0.00009 0.00034 0.00023 0.00305 0.00353 0.00272 0.00320 -0.00026 -0.00017 -0.00013 -0.00005 0.00032 0.00025 0.00021 0.00014 0.00000 -0.00009 -0.00004 -0.00013 -0.00015 -0.00008 -0.00004 0.00003 0.00104 0.00215 0.00059 0.00170 2.62905 2.77704 2.39473 2.36143 2.68997 2.70070 2.80734 2.68304 2.69040 2.66164 2.06884 2.64002 2.06915 2.06651 2.06701 2.92131 2.09069 2.09060 2.07686 2.11317 2.06450 2.06615 2.15414 2.06253 2.17499 2.00957 2.09863 2.11424 2.10837 2.06033 2.11380 2.05902 2.11036 2.08386 2.11251 2.08681 2.08964 2.06818 2.12536 2.14312 2.07065 2.06904 1.93859 1.93829 1.83166 1.91974 1.91677 1.91704 2.14318 2.10777 2.03092 -0.00788 3.13230 1.07542 -1.06697 -3.13745 0.00025 3.11727 -3.11163 0.00539 0.00780 -3.13041 3.12126 -0.01696 3.00150 -0.17030 -0.11044 3.00095 -3.13374 0.00705 0.00933 -3.13306 3.14147 -0.00298 -0.00148 3.13726 -0.00869 3.13369 -3.12637 0.01601 -0.00719 3.13735 3.13092 -0.00772 -0.39123 2.69558 2.77929 -0.41708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000041 0.009764 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.474020e-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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 5 11 10 12 6 7 10 8 9 8 13 9 14 15 16 12 17 18 19 20 1.3912 1.4692 1.2672 1.2497 1.4234 1.4291 1.4853 1.4198 1.4236 1.4083 1.0948 1.397 1.0949 1.0935 1.0938 1.546 1.1064 1.1063 1.099 1.1182 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 5 6 6 7 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 2 2 4 1 1 1 17 17 18 3 3 10 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 11 7 10 10 8 9 9 8 13 13 9 14 14 6 15 15 7 16 16 4 12 12 17 18 19 18 19 19 10 20 20 118.2874 118.3875 123.3946 118.1964 124.5992 115.1506 120.2502 121.1342 120.7816 118.0697 121.1105 117.9704 120.9188 119.3938 121.0147 119.5915 119.7205 118.496 121.7833 122.8117 118.64 118.5257 111.0866 111.0687 104.9575 109.9615 109.8202 109.8368 122.7773 120.7743 116.3699 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 11 11 5 5 5 7 7 10 10 6 6 10 10 6 6 7 7 1 1 9 9 1 1 8 8 4 4 13 13 4 4 14 14 2 2 4 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 5 5 11 11 11 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 8 9 17 18 19 8 13 8 13 9 14 9 14 2 12 2 12 6 15 6 15 7 16 7 16 5 15 5 15 5 16 5 16 3 20 3 -0.4753 179.4504 61.621 -61.1069 -179.7482 0.0108 178.6011 -178.2679 0.3224 0.446 -179.3542 178.8154 -0.9848 171.7984 -9.9598 -6.4834 171.7584 -179.5357 0.4138 0.5422 -179.5083 179.9743 -0.1852 -0.0965 179.744 -0.4976 179.5522 -179.1251 0.9247 -0.4034 179.7616 179.3909 -0.4441 -22.4759 154.3223 159.2077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:11,6,7,8,9,12,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:20OO1O1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s1;s3s10;s6;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.380141 0.000000 7.371039 2.849254 0.000000 4.150619 2.378068 3.492177 0.000000 1.360914 5.041565 6.059456 2.789707 0.000000 3.658527 3.614552 3.822534 1.394804 2.416022 0.000000 3.658340 2.850594 4.694592 1.394870 2.415992 2.415979 0.000000 2.386772 4.790158 5.183856 2.415854 1.394838 1.394854 2.789649 0.000000 2.386437 4.243552 5.856689 2.416014 1.394797 2.789760 1.394952 2.415872 0.000000 5.605170 1.235450 2.362627 1.454552 4.244258 2.467371 2.468224 3.746541 3.747219 0.000000 1.426881 7.315860 7.858562 4.965489 2.378191 4.103409 4.793231 2.708800 3.670703 6.382341 0.000000 6.511964 2.316366 1.218511 2.579017 5.185128 2.930300 3.851321 4.324761 4.995029 1.507530 7.032050 0.000000 4.516656 3.952987 3.374402 2.175409 3.386119 1.086127 3.413498 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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 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 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 1.13223 0.85944 0.94188 0.88047 1.04370 1.12952 1.29562 0.20652 0.26976 0.46201 1.13252 0.85915 0.97850 0.85626 1.27449 1.15002 0.95165 0.36415 0.27812 0.34027 1.13255 0.85913 0.98498 0.85089 1.02292 1.21281 1.13428 0.26572 0.38516 0.28230 1.17425 0.81387 0.75499 0.40478 0.91359 0.93070 0.81623 -0.08711 -0.30351 0.22751 1.17442 0.81397 0.78393 0.25564 0.78142 0.97946 0.80008 -0.01962 -0.11047 0.18195 1.17436 0.81389 0.75184 0.58314 0.93676 0.94545 0.74425 0.08995 0.10083 0.22997 1.17437 0.81399 0.75665 0.54554 0.93124 0.95883 0.73217 0.08821 0.14679 0.20628 1.17426 0.81407 0.74763 0.51208 0.93136 0.93160 0.80461 0.04698 0.13558 0.27818 1.17430 0.81408 0.74937 0.54120 0.93401 0.92952 0.78626 0.05477 0.12374 0.23925 1.17451 0.81374 0.79633 0.32528 0.93796 0.88875 0.69646 0.08030 0.07734 0.17515 1.17427 0.81430 0.74897 0.68346 0.93232 0.76280 0.97530 0.21142 0.08451 0.17921 1.17456 0.81382 0.80058 0.46671 0.78257 0.85755 0.87673 0.11614 0.15147 0.10617 0.52067 0.23819 0.51305 0.20203 0.51891 0.22225 0.51386 0.22282 0.51582 0.25524 0.51576 0.25387 0.51525 0.22654 0.51820 0.29844 6.2664 2.8595 1.7282 7.1015 -79.3968 -64.5721 -70.3073 4.7287 -5.6302 3.0351 -7.9714 6.8533 1.1181 4.7287 -5.6302 3.0351 105.7087 -10.4347 -1.0576 19.8334 28.0441 21.8078 -8.7018 -1.3929 0.8530 -7.6239 -2755.0508 -508.9097 -99.6454 136.5019 -65.5801 -26.9595 3.0312 2.6052 -6.5019 -558.1204 -460.0818 -109.8586 25.7884 -8.4836 -3.0019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,6,7,8,9,12,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:20OO1O1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s1;s3s10;s6;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.432034 0.000000 7.844404 2.861718 0.000000 4.229074 2.419020 3.737148 0.000000 1.391175 5.094765 6.463156 2.841221 0.000000 3.747346 3.713034 4.208168 1.423441 2.441706 0.000000 3.666559 2.856834 4.944336 1.429072 2.439315 2.450036 0.000000 2.488849 4.881209 5.614148 2.466269 1.419803 1.408305 2.831496 0.000000 2.376010 4.251989 6.179231 2.461090 1.423604 2.828217 1.397013 2.465562 0.000000 5.711164 1.267167 2.458351 1.485314 4.325269 2.561196 2.500852 3.846421 3.796438 0.000000 1.469215 7.501088 8.508974 5.151921 2.455846 4.303580 4.893198 2.896357 3.730680 6.619968 0.000000 6.655877 2.423562 1.249661 2.605637 5.278153 3.019921 3.901364 4.426876 5.063596 1.545971 7.320506 0.000000 4.633711 4.072815 3.774157 2.195398 3.423317 1.094785 3.452808 2.152404 3.922687 2.817211 4.941449 2.674609 0.000000 4.547887 2.501950 5.072452 2.169996 3.440600 3.433105 1.094929 3.926128 2.173116 2.666511 5.864985 4.197059 4.349346 0.000000 2.780993 5.840994 6.200422 3.451245 2.193526 2.167956 3.924961 1.093511 3.462341 4.726236 2.592814 5.050643 2.463537 5.019495 0.000000 2.554140 4.927419 7.115675 3.462504 2.169977 3.921607 2.181206 3.444646 1.093783 4.681227 4.021509 6.041068 5.015852 2.535746 4.352419 0.000000 2.133618 7.601547 8.387404 5.210173 2.783455 4.232555 5.132550 2.886602 4.106688 6.632349 1.106383 7.175184 4.739762 6.143308 2.392070 4.525837 0.000000 2.133364 7.552373 8.342249 5.206853 2.779581 4.233246 5.124007 2.885453 4.098640 6.620310 1.106340 7.216933 4.735940 6.130434 2.391715 4.515653 1.812131 0.000000 2.049335 8.417131 9.567725 6.123109 3.323800 5.365494 5.702859 3.965081 4.424401 7.604295 1.098959 8.376359 6.036072 6.596918 3.687115 4.471779 1.804529 1.804677 0.000000 6.419642 3.357240 2.059573 2.809093 5.100816 2.730555 4.193684 4.057784 5.154160 2.275064 6.903484 1.118162 2.113717 4.703325 4.501453 6.193640 6.614547 6.810652 7.981965 0.000000 2.7665995 0.4261158 0.3710754 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= 134 134 134 134 134 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 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3612 LenP2D= 12757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.63D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -572.443734752915 -572.501399701046 -0.057664948131 -572.589902420802 -0.088502719756 -572.106869663310 0.483032757492 -572.606781808126 -0.499912144816 -572.646540431151 -0.039758623025 -572.651510314176 -0.004969883025 -572.651961100299 -0.000450786123 -572.651996614329 -0.000035514030 -572.652000406943 -0.000003792613 -572.652025405657 -0.000024998714 -572.652025461742 -0.000000056085 -572.652025527724 -0.000000065982 -572.652025570511 -0.000000042788 -572.652025583416 -0.000000012904 -572.652025583888 -0.000000000473 -572.652025583914 -0.000000000026 -572.652025583915 -0.000000000001 -572.652025583921 -0.000000000005 -572.652025584 19 5.708735124148e+02 -2.615600109111e+03 8.334540528738e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46539783e+00 1.12499588e+00 6.79940792e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.016307479 -0.026128256 -0.003248912 -0.024647934 -0.045878995 -0.002557541 -0.038427776 0.020820736 -0.029193796 -0.015660636 0.006497659 0.002583449 0.000407761 0.013181419 0.001455622 0.009390281 0.008751310 0.000856659 0.015371313 -0.014980096 -0.001895433 -0.017244211 0.020309292 0.002304702 -0.002983064 -0.019933795 -0.001893642 0.012326958 0.016499672 0.003261172 0.020866994 0.009501793 -0.000075888 0.032402783 -0.006507278 0.017500050 -0.005343325 0.004425902 0.000227010 -0.006135185 -0.002401915 0.000001758 0.006401170 0.002048006 -0.000104870 0.005136044 -0.002873649 -0.000637009 -0.004215513 0.005975124 0.004513662 -0.004575794 0.006715480 -0.002895565 0.003849967 -0.004899837 -0.000670723 -0.003227311 0.008877428 0.010469293 0.045878995 0.013894134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -572.666608543183 -572.666792701001 -0.000184157818 -572.666793744439 -0.000001043438 -572.666794554217 -0.000000809778 -572.666818854127 -0.000024299911 -572.666818307484 0.000000546644 -572.666819039229 -0.000000731746 -572.666819057689 -0.000000018459 -572.666819083047 -0.000000025358 -572.666819084883 -0.000000001836 -572.666819085044 -0.000000000160 -572.666819085056 -0.000000000013 -572.666819085 12 5.699960966030e+02 -2.586137888430e+03 8.193106301274e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824439 -18.789608 -18.768878 -10.002882 -9.999427 -9.998820 -9.974409 -9.943946 -9.937501 -9.936277 -9.931493 -9.929572 -1.000993 -0.983701 -0.954394 -0.805602 -0.725466 -0.707856 -0.673233 -0.625713 -0.584840 -0.560140 -0.512798 -0.497956 -0.469116 -0.455010 -0.438979 -0.424753 -0.407962 -0.399994 -0.396017 -0.384810 -0.378859 -0.364891 -0.358231 -0.337280 -0.334886 -0.306016 -0.299311 -0.256698 -0.243904 -0.224801 -0.203264 -0.138793 -0.075686 -0.062382 0.001858 0.019096 0.065251 0.070444 0.090600 0.098115 0.123434 0.131229 0.135609 0.147295 0.149998 0.160394 0.172749 0.181280 0.190297 0.209290 0.218166 0.235320 0.241398 0.256007 0.268152 0.274446 0.282276 0.293108 0.311037 0.321188 0.325549 0.331477 0.341716 0.346966 0.368862 0.375755 0.387676 0.390532 0.399822 0.409336 0.422783 0.431056 0.445953 0.463753 0.479726 0.486162 0.517929 0.537705 0.568197 0.597433 0.615278 0.638016 0.642649 0.686935 0.709052 0.730881 0.750929 0.760958 0.779156 0.799476 0.813284 0.840425 0.856319 0.893393 0.899183 0.926663 0.966693 0.983632 1.022668 1.023636 1.050779 1.076663 1.103093 1.120576 1.173479 1.189062 1.272956 1.322995 1.447431 1.632138 1.657645 1.751924 22.235531 22.458593 22.488157 22.493031 22.543266 22.556969 22.650849 22.694619 22.751290 41.494361 41.524981 41.527900 29.116211 29.117051 29.117105 15.954949 15.955058 15.957086 15.958169 15.954517 15.953708 15.954368 15.954502 15.954229 2.549689 2.625765 2.731805 1.556640 1.699621 1.640888 1.639203 1.773173 1.519766 1.655400 1.271786 1.742548 1.440859 1.468296 1.187356 1.299797 1.286458 1.391837 1.766982 1.746762 2.061290 1.316288 1.809206 1.670093 1.781050 2.025697 1.712151 1.166573 2.414369 1.796586 2.303163 2.065077 1.725054 1.504934 1.976045 1.939714 1.379863 1.194928 1.863080 1.357623 1.325102 1.690119 1.340563 1.194371 1.399848 1.935347 1.409016 1.496743 1.260304 1.106274 1.644577 2.122734 1.734001 1.578601 1.603694 1.604846 1.372475 1.860038 1.397747 1.467384 1.481775 1.506373 1.406314 1.921238 1.968472 1.952686 1.951609 1.641208 1.488702 2.052548 2.284836 1.910859 1.875047 2.147814 1.678891 2.928982 3.139862 2.247221 2.359979 3.097467 2.313870 2.000300 2.601467 2.589073 2.430097 2.644468 2.733603 2.399820 2.578153 2.591647 2.544565 2.699202 2.661881 2.777806 2.665595 2.885303 2.834927 2.952844 2.980339 2.587061 2.719504 2.846138 2.965447 2.797830 2.680157 2.643793 2.699781 2.753225 2.951628 5.066782 5.116046 5.377025 57.413565 57.412978 57.391066 57.395738 57.406377 57.398382 57.391415 57.399074 57.381435 105.845110 105.842607 105.843529 5.699960966030D+02 PT1678.200S Fri Jun 9 02:54:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C H H H H H H H H -0.221136 -0.185119 -0.130743 0.354693 0.359236 -0.370442 -0.354087 -0.376354 -0.346490 0.034182 -0.566562 -0.146280 0.241141 0.284924 0.258845 0.263315 0.228947 0.230371 0.258207 0.183353 0.00000 -9.99882 -9.97441 -9.94395 -9.93750 -9.93628 -9.93149 -9.92957 -1.00099 -0.98370 -0.95439 -0.80560 -0.72547 -0.70786 -0.67323 -0.62571 -0.58484 -0.56014 -0.51280 -0.49796 -0.46912 -0.45501 -0.43898 -0.42475 -0.40796 -0.39999 -0.39602 -0.38481 -0.37886 -0.36489 -0.35823 -0.33728 -0.33489 -0.30602 -0.29931 -0.25670 -0.24390 -0.22480 -0.20326 -0.13879 -0.07569 -0.06238 0.00186 0.01910 0.06525 0.07044 0.09060 0.09812 0.12343 0.13123 0.13561 0.14729 0.15000 0.16039 0.17275 0.18128 0.19030 0.20929 0.21817 0.23532 0.24140 0.25601 0.26815 0.27445 0.28228 0.29311 0.31104 0.32119 0.32555 0.33148 0.34172 0.34697 0.36886 0.37575 0.38768 0.39053 0.39982 0.40934 0.42278 0.43106 0.44595 0.46375 0.47973 0.48616 0.51793 0.53770 0.56820 0.59743 0.61528 0.63802 0.64265 0.68694 0.70905 0.73088 0.75093 0.76096 0.77916 0.79948 0.81328 0.84043 0.85632 0.89339 0.89918 0.92666 0.96669 0.98363 1.02267 1.02364 1.05078 1.07666 1.10309 1.12058 1.17348 1.18906 1.27296 1.32300 1.44743 1.63214 1.65765 1.75192 22.23553 22.45859 22.48816 22.49303 22.54327 22.55697 22.65085 22.69462 22.75129 41.49436 41.52498 41.52790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82444 -18.78961 -18.76888 -10.00288 -9.99943 -9.99882 -9.97441 -9.94395 -9.93750 -9.93628 -9.93149 -9.92957 -1.00099 -0.98370 -0.95439 -0.80560 -0.72547 -0.70786 -0.67323 -0.62571 -0.58484 -0.56014 -0.51280 -0.49796 -0.46912 -0.45501 -0.43898 -0.42475 -0.40796 -0.39999 -0.39602 -0.38481 -0.37886 -0.36489 -0.35823 -0.33728 -0.33489 -0.30602 -0.29931 -0.25670 -0.24390 -0.22480 -0.20326 -0.13879 -0.07569 -0.06238 0.00186 0.01910 0.06525 0.07044 0.09060 0.09812 0.12343 0.13123 0.13561 0.14729 0.15000 0.16039 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-2.02930 0.63538 -0.16249 -0.13114 -1.41461 -0.63875 0.15046 -0.08684 -0.01679 0.01018 -0.02367 -0.01718 0.01493 -0.02955 -0.00767 -0.03288 -0.11889 0.01487 0.00363 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13234 0.85935 0.94743 0.89914 1.00873 1.12691 1.29247 0.20494 0.30633 0.47077 1.13258 0.85909 0.98226 0.86580 1.29003 1.11315 0.94599 0.39100 0.26999 0.33620 1.13261 0.85905 0.98774 0.86387 1.06202 1.27330 1.00616 0.20835 0.41212 0.33705 1.17434 0.81393 0.75146 0.45627 0.89983 0.91382 0.80161 -0.09420 -0.28007 0.23996 1.17451 0.81400 0.78244 0.31487 0.76545 0.96672 0.78370 -0.03069 -0.09736 0.19372 1.17441 0.81394 0.75264 0.58206 0.92422 0.93762 0.73837 0.09646 0.08624 0.23555 1.17441 0.81402 0.75719 0.55531 0.92805 0.94971 0.72306 0.07321 0.13944 0.21062 1.17431 0.81413 0.74667 0.52529 0.91786 0.91996 0.80322 0.04508 0.12525 0.27864 1.17435 0.81409 0.75035 0.55811 0.93189 0.91876 0.77728 0.05991 0.11840 0.23978 1.17460 0.81382 0.78875 0.38901 0.92118 0.86044 0.69707 0.06483 0.06645 0.17891 1.17435 0.81431 0.74931 0.69209 0.89494 0.77183 0.96877 0.18732 0.10051 0.18355 1.17467 0.81389 0.80155 0.49246 0.84994 0.89246 0.72776 0.05864 0.16516 0.15626 0.51604 0.25691 0.50890 0.20919 0.51458 0.23724 0.51002 0.22815 0.51104 0.26038 0.51101 0.25981 0.51202 0.23356 0.51351 0.31192 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C H H H H H H H H -0.248408 -0.186091 -0.142278 0.323065 0.332638 -0.341512 -0.325035 -0.350409 -0.342893 0.044961 -0.536983 -0.132773 0.227046 0.281915 0.248178 0.261835 0.228579 0.229184 0.254419 0.174562 0.00000 2.85658558e+00 1.33749900e+00 4.14654103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2607 3.3996 1.0539 8.0862 -82.8329 -64.2206 -70.3692 3.6272 -3.0361 0.7415 -10.3587 8.2536 2.1051 3.6272 -3.0361 0.7415 168.9369 -3.3518 -6.1838 20.4296 30.9029 9.2777 -8.3514 -0.0365 -0.7472 0.4911 -3136.5099 -499.2496 -88.2820 132.4228 -13.3730 -50.9666 -17.9759 16.7517 -22.7123 -589.1183 -487.6758 -106.7747 -7.3380 -0.0147 -10.4805 0 -572.6668191 9.685E-9 6.129E-5 -7.7014086,6.136351,1.5650576,2.696746,-2.2572867,0.5512596 C01 [X(C9H8O3)] 2.8565856 1.337499 0.4146541 @ -0.000047404 -0.000181446 -0.000018811 -0.000028817 -0.000054050 0.000005231 0.000026142 0.000039675 -0.000003890 0.000104716 0.000032409 -0.000013507 0.000008982 0.000082948 0.000008190 -0.000139066 -0.000008098 0.000023128 -0.000039461 -0.000049671 -0.000017665 0.000143595 -0.000035216 -0.000003226 0.000010939 -0.000018327 0.000004278 -0.000044837 0.000082017 0.000017306 0.000057841 0.000252984 0.000014329 -0.000120815 -0.000110283 -0.000004207 0.000021455 0.000026827 -0.000003861 0.000007375 -0.000016861 -0.000005353 -0.000040794 0.000047032 0.000000309 -0.000001734 -0.000027615 0.000006301 0.000006907 -0.000042376 0.000005616 0.000007945 -0.000041783 -0.000013648 0.000038936 -0.000020187 -0.000004999 0.000028095 0.000042019 0.000004483 156.09449999999998 AuxInfo=1/0/N:11,6,7,8,9,12,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:20OO1O1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s1;s3s10;s6;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000070643 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:11,6,7,8,9,12,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:20OO1O1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s1;s3s10;s6;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10069.inp" -scrdir="/scratch/" chk=000070643-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 000070643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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| 0.000283 0.000069 0.020857 0.006133 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.208996e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.1643478793 136 320 136 43 43 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 0 156.09449999999998 AuxInfo=1/0/N:11,6,7,8,9,12,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:20OO1O1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s1;s3s10;s6;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.432034 0.000000 7.844403 2.861718 0.000000 4.229074 2.419019 3.737148 0.000000 1.391175 5.094766 6.463156 2.841221 0.000000 3.747345 3.713034 4.208168 1.423442 2.441706 0.000000 3.666558 2.856835 4.944337 1.429072 2.439315 2.450036 0.000000 2.488847 4.881210 5.614148 2.466269 1.419803 1.408306 2.831495 0.000000 2.376010 4.251989 6.179231 2.461090 1.423605 2.828217 1.397012 2.465562 0.000000 5.711163 1.267167 2.458351 1.485313 4.325269 2.561196 2.500852 3.846420 3.796438 0.000000 1.469216 7.501089 8.508974 5.151922 2.455847 4.303581 4.893198 2.896357 3.730681 6.619969 0.000000 6.655877 2.423562 1.249661 2.605637 5.278153 3.019922 3.901365 4.426877 5.063596 1.545971 7.320507 0.000000 4.633710 4.072815 3.774158 2.195399 3.423316 1.094784 3.452807 2.152404 3.922687 2.817211 4.941449 2.674609 0.000000 4.547887 2.501950 5.072452 2.169996 3.440600 3.433105 1.094930 3.926128 2.173116 2.666511 5.864985 4.197059 4.349346 0.000000 2.780993 5.840994 6.200422 3.451245 2.193526 2.167956 3.924960 1.093511 3.462341 4.726235 2.592814 5.050643 2.463537 5.019494 0.000000 2.554140 4.927420 7.115676 3.462504 2.169977 3.921607 2.181206 3.444645 1.093783 4.681227 4.021510 6.041068 5.015851 2.535746 4.352419 0.000000 2.133618 7.601547 8.387405 5.210174 2.783455 4.232555 5.132549 2.886601 4.106688 6.632348 1.106384 7.175184 4.739762 6.143308 2.392070 4.525837 0.000000 2.133364 7.552373 8.342250 5.206854 2.779582 4.233246 5.124006 2.885453 4.098641 6.620310 1.106340 7.216933 4.735940 6.130435 2.391715 4.515653 1.812131 0.000000 2.049335 8.417131 9.567725 6.123110 3.323800 5.365494 5.702858 3.965081 4.424401 7.604294 1.098959 8.376360 6.036072 6.596918 3.687115 4.471779 1.804529 1.804676 0.000000 6.419642 3.357240 2.059573 2.809093 5.100815 2.730555 4.193683 4.057784 5.154159 2.275063 6.903484 1.118161 2.113717 4.703325 4.501452 6.193640 6.614547 6.810652 7.981964 0.000000 C9H8O3 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 0 156.09449999999998 AuxInfo=1/0/N:11,6,7,8,9,12,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:20OO1O1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s1;s3s10;s6;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.7665997 0.4261157 0.3710754 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3612 LenP2D= 12757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.63D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -572.457956926453 -572.505181940536 -0.047225014084 -572.592254631017 -0.087072690481 -572.096671106756 0.495583524261 -572.623540611475 -0.526869504719 -572.662472769378 -0.038932157902 -572.666583249995 -0.004110480618 -572.666809693988 -0.000226443993 -572.666834879866 -0.000025185878 -572.666835891943 -0.000001012077 -572.666821920444 0.000013971499 -572.666821474033 0.000000446411 -572.666822102415 -0.000000628382 -572.666822141562 -0.000000039147 -572.666822178850 -0.000000037288 -572.666822181563 -0.000000002713 -572.666822181711 -0.000000000148 -572.666822181751 -0.000000000040 -572.666822181754 -0.000000000003 -572.666822182 19 5.699960667377e+02 -2.586137850511e+03 8.193106137120e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.35D-15 1.59D-09 XBig12= 8.18D+02 2.41D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 2.73D+02 3.48D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 9.91D-01 1.17D-01. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 7.22D-04 2.71D-03. 46 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 1.05D-07 2.71D-05. 9 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 7.28D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 1.08D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.907 6.114 102.912 -1.991 -0.810 48.518 435.601 32.460 219.551 -10.709 -1.749 73.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT607.600S Fri Jun 9 02:57:33 2017 -18.82444 -18.78961 -18.76888 -10.00288 -9.99943 -9.99882 -9.97441 -9.94394 -9.93750 -9.93628 -9.93149 -9.92957 -1.00099 -0.98370 -0.95440 -0.80560 -0.72547 -0.70786 -0.67323 -0.62572 -0.58484 -0.56014 -0.51279 -0.49796 -0.46912 -0.45501 -0.43898 -0.42475 -0.40796 -0.39999 -0.39602 -0.38481 -0.37886 -0.36489 -0.35823 -0.33728 -0.33489 -0.30602 -0.29931 -0.25670 -0.24391 -0.22480 -0.20327 -0.13880 -0.07569 -0.06238 0.00186 0.01909 0.06525 0.07044 0.09060 0.09812 0.12343 0.13124 0.13561 0.14730 0.15000 0.16039 0.17275 0.18128 0.19031 0.20929 0.21816 0.23532 0.24139 0.25600 0.26815 0.27445 0.28227 0.29311 0.31105 0.32120 0.32556 0.33146 0.34170 0.34696 0.36887 0.37574 0.38766 0.39054 0.39983 0.40933 0.42278 0.43105 0.44594 0.46374 0.47971 0.48616 0.51793 0.53770 0.56820 0.59742 0.61526 0.63802 0.64264 0.68693 0.70904 0.73088 0.75093 0.76096 0.77914 0.79947 0.81328 0.84042 0.85632 0.89340 0.89918 0.92667 0.96670 0.98364 1.02264 1.02363 1.05078 1.07666 1.10311 1.12059 1.17349 1.18906 1.27295 1.32301 1.44741 1.63213 1.65765 1.75192 22.23553 22.45859 22.48816 22.49303 22.54327 22.55697 22.65085 22.69462 22.75129 41.49436 41.52498 41.52790 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C H H H H H H H H -0.248401 -0.186084 -0.142279 0.322996 0.332595 -0.341389 -0.325009 -0.350399 -0.342845 0.044913 -0.537020 -0.132768 0.227012 0.281912 0.248179 0.261827 0.228586 0.229203 0.254422 0.174549 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.248401 -0.186084 -0.142279 0.322996 0.332595 -0.114376 -0.043097 -0.102220 -0.081019 0.044913 0.175192 0.041780 0.00000 -2.89303066e+00 -1.28461559e+00 3.18357642e-01 1.96906755e+02 6.11441996e+00 1.02911949e+02 -1.99099416e+00 -8.10427952e-01 4.85183173e+01 -7.4868 -4.9134 -0.0009 -0.0002 0.0005 7.0318 36.9577 55.4910 74.3069 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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