Gaussian 09 GINC-KIMIK2030 CBGUSER 000221066 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.13549999999987 0 1 AuxInfo=1/0/N:18,19,16,13,12,10,9,14,8,7,17,15,11,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:33OOOO1O1O1C3C3C3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s9;s10s12;s1;s3s5s8;s2;s2s6s14;s16;s3;s9;s10;s12;s13;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26789.inp" -scrdir="/scratch/" chk=000221066.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 000221066 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 14 14 14 16 16 16 18 18 18 19 19 19 11 14 16 17 15 19 11 15 17 8 9 11 10 15 12 20 13 21 13 22 23 17 24 25 18 26 27 28 29 30 31 32 33 1.3933 1.4396 1.4663 1.3715 1.3763 1.4546 1.2037 1.2067 1.2048 1.4036 1.4019 1.489 1.4015 1.4929 1.3984 1.0961 1.3988 1.093 1.3977 1.0909 1.0909 1.5192 1.111 1.1083 1.5128 1.1043 1.1057 1.0967 1.101 1.0981 1.0955 1.095 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 11 16 15 8 8 9 7 7 10 7 7 12 8 8 13 1 1 4 9 9 13 10 10 12 1 1 1 17 17 24 3 3 5 2 2 2 18 18 26 2 2 6 16 16 16 28 28 29 3 3 3 31 31 32 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 17 19 9 11 11 10 15 15 12 20 20 13 21 21 4 7 7 13 22 22 12 23 23 17 24 25 24 25 25 5 8 8 18 26 27 26 27 27 6 14 14 28 29 30 29 30 30 31 32 33 32 33 33 117.1439 118.1962 116.6807 120.1783 122.0657 117.7221 119.7111 122.9448 117.3408 119.8013 119.5794 120.6193 119.9868 119.7509 120.2606 121.5848 107.6037 130.7796 120.108 119.739 120.1529 120.2094 119.7118 120.0787 107.4752 111.4211 103.7941 111.3462 112.2383 110.3031 122.4169 109.3354 128.1919 109.8117 108.362 100.5251 112.8505 113.4435 111.0458 123.467 107.4898 129.0401 111.5032 111.3517 111.6955 107.3486 107.6842 107.0168 110.5868 108.1033 102.6811 110.9654 112.0428 112.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 14 14 11 11 11 17 17 17 16 16 19 19 15 15 15 9 9 11 11 8 8 11 11 8 8 9 9 7 7 15 15 7 7 10 10 7 7 20 20 8 8 21 21 9 9 22 22 1 1 24 24 25 25 2 2 2 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 11 11 14 14 14 16 16 16 17 17 15 15 19 19 19 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 7 17 24 25 18 26 27 6 14 5 8 31 32 33 10 15 10 15 12 20 12 20 1 4 1 4 13 21 13 21 3 5 3 5 13 22 13 22 12 23 12 23 10 23 10 23 2 6 2 6 2 6 28 29 30 28 29 30 28 29 30 -9.0366 169.1188 -91.4893 30.7492 149.4426 76.285 -47.3897 -163.9105 3.0396 -177.5539 -5.7198 176.7928 42.613 -79.0493 162.3119 -0.8724 179.8106 176.9634 -2.3536 0.5759 -179.3927 -177.3524 2.6791 126.4494 -55.6258 -55.664 122.2608 0.6022 -178.9102 179.9569 0.4445 -48.1684 134.5305 132.4995 -44.8017 -0.0076 179.9297 179.9607 -0.1021 -0.0373 -179.9392 179.4726 -0.4294 -0.2619 179.6397 179.8011 -0.2973 -168.3323 11.0302 69.3828 -111.2547 -54.8304 124.5321 171.5473 -68.5767 51.0078 -67.4443 52.4317 172.0162 59.9644 179.8404 -60.5751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8742 LenP2D= 27916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.63D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00130 0.00369 0.00592 0.00734 0.00907 0.01098 0.01713 0.01762 0.01799 0.01978 0.02060 0.02079 0.02083 0.02093 0.02101 0.02112 0.02127 0.03267 0.04159 0.05133 0.05595 0.05648 0.05748 0.05865 0.06221 0.06421 0.07398 0.10223 0.10602 0.11484 0.11683 0.13743 0.14290 0.15672 0.15819 0.15868 0.15988 0.15998 0.15999 0.16010 0.16014 0.16132 0.16238 0.21151 0.21962 0.22032 0.22466 0.23139 0.23813 0.24405 0.24655 0.24862 0.24955 0.25007 0.25308 0.25373 0.27321 0.29959 0.30540 0.30909 0.31227 0.32581 0.32858 0.33085 0.33212 0.33456 0.33589 0.33926 0.34055 0.34147 0.34204 0.34235 0.34317 0.34477 0.34703 0.34708 0.35603 0.36598 0.38171 0.40984 0.41684 0.43117 0.45591 0.45875 0.46665 0.47550 0.48212 0.50525 0.52747 0.86322 1.00353 1.02645 RFO step: Lambda=-4.45197401D-09. 1 2 0.00089524 0.00000029 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.66704 2.76926 2.83679 2.62522 2.63123 2.79889 2.36127 2.37009 2.35811 2.69293 2.67842 2.82586 2.67531 2.83169 2.66657 2.06628 2.66643 2.06852 2.67088 2.06933 2.06937 2.89239 2.08774 2.07961 2.89155 2.08647 2.08118 2.08965 2.08389 2.08514 2.08393 2.08424 2.07637 2.01366 2.03512 2.01888 2.08594 2.13144 2.05879 2.08511 2.16234 2.03518 2.10349 2.07106 2.10819 2.10606 2.06669 2.11041 2.14135 1.92707 2.21374 2.09372 2.09042 2.09890 2.09145 2.09243 2.09930 1.92203 1.93545 1.85495 1.90354 1.92745 1.92026 2.15392 1.94782 2.17931 1.92894 1.89018 1.80462 1.94716 1.96117 1.92560 2.18343 1.89713 2.20262 1.91183 1.93613 1.93697 1.88751 1.88886 1.90125 1.92642 1.91132 1.83019 1.91151 1.94439 1.93867 -0.12782 2.96804 -1.49161 0.61697 2.70363 1.48814 -0.64968 -2.69275 0.04092 -3.10396 -0.13593 3.07267 0.91840 -1.18733 3.01437 -0.03604 3.06874 2.97586 -0.20255 0.01621 3.12574 -3.00105 0.10847 2.52785 -0.66184 -0.74151 2.35199 0.02816 -3.12171 -3.07925 0.05406 -0.64351 2.56626 2.46223 -0.61118 0.01200 3.13519 -3.09683 0.02635 -0.00002 3.13768 -3.13312 0.00457 -0.02018 3.12533 3.13991 0.00224 -3.04423 0.09403 1.11133 -2.03359 -1.00089 2.13737 3.06695 -1.13382 0.98236 -1.11210 0.97030 3.08648 1.06102 -3.13976 -1.02358 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 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-0.00002 -0.00004 -0.00003 -0.00029 -0.00037 -0.00029 -0.00037 -0.00005 -0.00003 -0.00007 -0.00005 0.00023 0.00018 0.00025 0.00020 -0.00002 -0.00004 -0.00002 -0.00005 0.00000 -0.00004 -0.00002 -0.00007 0.00003 0.00007 0.00006 0.00010 0.00008 0.00014 0.00011 0.00017 0.00010 0.00016 0.00049 0.00041 0.00043 0.00048 0.00041 0.00043 0.00048 0.00041 0.00043 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00000 0.00005 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00002 -0.00005 0.00005 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00007 -0.00073 -0.00078 -0.00073 0.00038 0.00038 0.00037 -0.00005 0.00001 -0.00004 -0.00009 0.00053 0.00052 0.00052 0.00005 0.00009 0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00019 -0.00027 -0.00022 -0.00030 -0.00002 -0.00003 -0.00006 -0.00007 0.00017 0.00013 0.00020 0.00016 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00005 0.00006 0.00006 0.00006 0.00016 0.00023 0.00021 0.00028 0.00019 0.00025 0.00056 0.00048 0.00050 0.00059 0.00051 0.00053 0.00057 0.00049 0.00051 2.66706 2.76925 2.83678 2.62531 2.63123 2.79889 2.36128 2.37012 2.35810 2.69292 2.67843 2.82585 2.67530 2.83163 2.66657 2.06628 2.66642 2.06852 2.67088 2.06933 2.06937 2.89236 2.08774 2.07961 2.89157 2.08647 2.08118 2.08966 2.08389 2.08512 2.08393 2.08424 2.07637 2.01372 2.03511 2.01889 2.08596 2.13149 2.05871 2.08510 2.16231 2.03523 2.10347 2.07106 2.10820 2.10606 2.06670 2.11039 2.14135 1.92704 2.21376 2.09372 2.09042 2.09890 2.09146 2.09242 2.09930 1.92196 1.93545 1.85500 1.90354 1.92746 1.92028 2.15391 1.94785 2.17931 1.92895 1.89021 1.80462 1.94713 1.96116 1.92560 2.18340 1.89711 2.20267 1.91181 1.93607 1.93702 1.88748 1.88889 1.90127 1.92644 1.91133 1.83019 1.91151 1.94438 1.93867 -0.12782 2.96797 -1.49234 0.61619 2.70291 1.48852 -0.64930 -2.69238 0.04087 -3.10394 -0.13598 3.07259 0.91893 -1.18681 3.01489 -0.03599 3.06882 2.97587 -0.20251 0.01618 3.12571 -3.00105 0.10848 2.52766 -0.66211 -0.74174 2.35168 0.02814 -3.12174 -3.07931 0.05400 -0.64334 2.56638 2.46243 -0.61102 0.01198 3.13516 -3.09686 0.02632 -0.00004 3.13764 -3.13314 0.00455 -0.02013 3.12539 3.13997 0.00230 -3.04407 0.09426 1.11154 -2.03331 -1.00070 2.13763 3.06752 -1.13334 0.98286 -1.11151 0.97081 3.08702 1.06159 -3.13928 -1.02307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003348 0.000895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130328e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 14 14 14 16 16 16 18 18 18 19 19 19 11 14 16 17 15 19 11 15 17 8 9 11 10 15 12 20 13 21 13 22 23 17 24 25 18 26 27 28 29 30 31 32 33 1.4113 1.4654 1.5012 1.3892 1.3924 1.4811 1.2495 1.2542 1.2479 1.425 1.4174 1.4954 1.4157 1.4985 1.4111 1.0934 1.411 1.0946 1.4134 1.095 1.0951 1.5306 1.1048 1.1005 1.5301 1.1041 1.1013 1.1058 1.1027 1.1034 1.1028 1.1029 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 11 16 15 8 8 9 7 7 10 7 7 12 8 8 13 1 1 4 9 9 13 10 10 12 1 1 1 17 17 24 3 3 5 2 2 2 18 18 26 2 2 6 16 16 16 28 28 29 3 3 3 31 31 32 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 17 19 9 11 11 10 15 15 12 20 20 13 21 21 4 7 7 13 22 22 12 23 23 17 24 25 24 25 25 5 8 8 18 26 27 26 27 27 6 14 14 28 29 30 29 30 30 31 32 33 32 33 33 115.3741 116.6039 115.6736 119.5155 122.1222 117.96 119.468 123.8932 116.6073 120.5209 118.6628 120.7904 120.6683 118.4126 120.9174 122.6902 110.4127 126.838 119.9611 119.7723 120.2581 119.8315 119.8872 120.2809 110.1243 110.8933 106.2809 109.0646 110.4349 110.023 123.4108 111.6019 124.8655 110.5201 108.2994 103.3972 111.564 112.3666 110.3286 125.1014 108.6974 126.2009 109.5397 110.9319 110.9805 108.1466 108.2235 108.9338 110.376 109.5105 104.8622 109.5215 111.4056 111.0775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 14 14 11 11 11 17 17 17 16 16 19 19 15 15 15 9 9 11 11 8 8 11 11 8 8 9 9 7 7 15 15 7 7 10 10 7 7 20 20 8 8 21 21 9 9 22 22 1 1 24 24 25 25 2 2 2 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 11 11 14 14 14 16 16 16 17 17 15 15 19 19 19 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 7 17 24 25 18 26 27 6 14 5 8 31 32 33 10 15 10 15 12 20 12 20 1 4 1 4 13 21 13 21 3 5 3 5 13 22 13 22 12 23 12 23 10 23 10 23 2 6 2 6 2 6 28 29 30 28 29 30 28 29 -7.3236 170.0561 -85.4631 35.3495 154.9069 85.2643 -37.2238 -154.2831 2.3447 -177.8435 -7.7883 176.0511 52.6202 -68.0292 172.7108 -2.065 175.8256 170.5041 -11.6053 0.9289 179.0915 -171.9477 6.2149 144.8349 -37.9206 -42.4856 134.7588 1.6137 -178.8609 -176.4281 3.0974 -36.8705 147.0357 141.0755 -35.0183 0.6877 179.633 -177.4354 1.5099 -0.001 179.7755 -179.5145 0.262 -1.156 179.0683 179.9038 0.1282 -174.4216 5.3875 63.6748 -116.5161 -57.3467 122.4624 175.7235 -64.9634 56.2849 -63.7189 55.5942 176.8425 60.7918 -179.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:18,19,16,13,12,10,9,14,8,7,17,15,11,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:33OOOO1O1O1C3C3C3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s9;s10s12;s1;s3s5s8;s2;s2s6s14;s16;s3;s9;s10;s12;s13;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.563967 0.000000 3.526925 6.744371 0.000000 2.268701 4.452862 3.093518 0.000000 5.156181 8.315650 2.265108 4.007865 0.000000 2.754113 2.270473 6.069279 3.613235 7.252169 0.000000 2.326662 5.607068 2.896134 2.450984 3.587072 4.079929 0.000000 3.479569 6.884736 2.341640 3.184940 2.431522 5.466411 1.403572 0.000000 2.830415 5.696638 4.230576 3.485372 4.795470 3.814507 1.401926 2.431813 0.000000 4.627558 8.022205 3.484278 4.514900 3.013835 6.400109 2.425685 1.401459 2.802978 0.000000 1.393313 4.417455 2.852946 1.203690 4.026776 3.290369 1.489011 2.531052 2.474809 3.806034 0.000000 4.158903 7.029137 4.948608 4.729624 5.110319 5.065188 2.422714 2.802510 1.398390 2.424367 3.766577 0.000000 4.896915 8.081685 4.649395 5.144450 4.378158 6.230466 2.796266 2.424933 2.422779 1.398798 4.283747 1.397674 0.000000 1.439597 2.332679 4.452493 2.698754 6.178274 2.462841 3.671306 4.802641 4.130380 6.020880 2.417431 5.497396 6.307920 0.000000 4.029057 7.329284 1.376268 3.235914 1.206676 6.265681 2.545125 1.492861 3.821286 2.472757 3.006395 4.294233 3.768648 5.132843 0.000000 4.809919 1.466275 8.075331 5.555583 9.495669 2.744432 6.645001 7.983335 6.526584 9.038667 5.560610 7.783685 8.948528 3.723699 8.539991 0.000000 2.386219 1.371470 5.715996 3.400319 7.177153 1.204846 4.277691 5.593760 4.332158 6.687698 3.184175 5.675103 6.719081 1.519235 6.164131 2.435408 0.000000 5.381448 2.437668 8.366069 5.520782 9.511073 3.165417 6.913501 8.201824 6.870455 9.276092 5.790414 8.125155 9.239656 4.365275 8.687616 1.512820 3.093902 0.000000 4.597182 7.425961 1.454599 3.876729 2.693447 7.089266 4.287361 3.701160 5.652433 4.760003 3.981273 6.388983 6.015314 5.215101 2.409931 8.799754 6.574838 9.025616 0.000000 2.644229 4.917010 4.935032 3.625158 5.715129 2.909218 2.164217 3.421800 1.096082 3.899028 2.661298 2.172152 3.420002 3.709256 4.706173 5.613991 3.582623 6.018810 6.305854 0.000000 5.560024 9.003092 3.763683 5.275081 2.809686 7.450192 3.415677 2.163124 3.895973 1.093034 4.690029 3.415927 2.166177 6.928548 2.656421 10.059371 7.687903 10.266729 4.827296 4.992020 0.000000 4.852680 7.376834 6.010459 5.601305 6.183369 5.314960 3.410574 3.893442 2.158505 3.413430 4.632236 1.090937 2.162280 6.102093 5.385060 7.974291 6.065921 8.352842 7.457482 2.497822 4.317678 0.000000 5.956475 9.098909 5.569407 6.218920 5.083576 7.191658 3.887171 3.411859 3.411649 2.158564 5.374442 2.161474 1.090918 7.369738 4.630901 9.917110 7.737962 10.211319 6.882228 4.322373 2.490327 2.492424 0.000000 2.115454 2.699024 4.268750 2.347506 5.922980 3.137635 4.008435 4.969420 4.733641 6.298756 2.560932 6.111720 6.779286 1.111039 5.007156 4.070393 2.184332 4.427496 4.775007 4.454580 7.117915 6.819982 7.865688 0.000000 2.015321 2.596928 4.785017 3.647244 6.747667 3.208312 4.327027 5.369641 4.738679 6.536989 3.235315 6.026272 6.814091 1.108268 5.655127 4.018259 2.193347 4.937853 5.463999 4.326607 7.411640 6.591588 7.843052 1.821311 0.000000 4.892776 2.095149 8.327767 5.887034 9.706280 2.554187 6.584826 7.971305 6.237060 8.899640 5.700907 7.389317 8.642533 4.046482 8.704660 1.104314 2.628008 2.192176 9.198679 5.231726 9.958519 7.439803 9.548943 4.625159 4.311632 0.000000 5.520766 1.991159 8.725556 6.362905 10.284108 3.752951 7.521948 8.834849 7.457136 9.926112 6.381918 8.723456 9.873975 4.303359 9.314036 1.105657 3.245409 2.200459 9.351006 6.559064 10.932560 8.919627 10.850144 4.590371 4.362764 1.821796 0.000000 6.428110 3.397839 9.446132 6.563895 10.533152 4.052249 7.896199 9.198205 7.756407 10.224748 6.831962 8.952993 10.112843 5.436046 9.727765 2.169705 4.112668 1.096682 10.112197 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6.765168 6.500800 5.065927 2.816194 8.445103 6.349354 8.519149 1.095014 6.459469 5.412821 7.829946 7.420486 4.425448 5.446372 8.940944 8.995366 9.588064 8.161357 8.093076 1.804875 0.000000 4.634543 7.318014 2.003402 4.357308 3.700427 7.231207 4.755487 4.332619 6.048691 5.386264 4.341335 6.835424 6.553587 5.119526 3.241188 8.748359 6.581898 9.123842 1.094797 6.611866 5.508838 7.863408 7.425015 4.727054 5.146765 9.164708 9.192612 10.218648 8.874904 8.787235 1.816285 1.816510 0.000000 0.6579521 0.1948878 0.1620305 -18.76315 -10.03956 -10.03589 -10.02961 -9.97364 -9.96412 -9.94523 -9.93561 -9.93521 -9.92051 -9.91928 -9.91872 -9.91838 -9.89552 -1.04600 -1.03423 -1.03072 -0.96286 -0.95524 -0.94934 -0.80819 -0.73462 -0.72024 -0.71158 -0.68023 -0.66335 -0.61551 -0.58824 -0.57416 -0.54161 -0.51615 -0.50041 -0.49468 -0.48178 -0.46632 -0.44730 -0.44453 -0.42941 -0.42469 -0.41916 -0.41516 -0.40908 -0.40430 -0.39888 -0.39036 -0.38042 -0.37861 -0.36369 -0.36271 -0.35397 -0.34051 -0.33541 -0.32923 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0.000000 5.141097 2.795691 7.602273 4.732077 8.454510 2.907747 6.311509 7.359879 6.527394 8.403751 5.204201 7.700460 8.558836 4.306924 7.736069 2.182438 3.038676 1.102747 8.232427 5.970786 9.252623 8.095275 9.508221 4.290607 5.050926 2.519629 3.112335 1.788409 0.000000 5.797830 2.727558 8.135444 5.437617 9.267917 4.052095 7.347050 8.374868 7.734764 9.565227 6.026590 9.020745 9.857659 4.613385 8.532852 2.183549 3.622337 1.103408 8.532610 7.171531 10.384350 9.484350 10.867649 4.353064 5.127581 3.108389 2.550008 1.789813 1.795324 0.000000 5.869149 8.592100 2.132408 4.669665 2.589892 8.094611 4.961864 4.098319 6.298051 4.927273 4.940829 6.855613 6.271392 6.550283 2.675989 9.859735 7.729101 9.833528 1.102769 7.059614 4.734012 7.934859 7.021087 5.996422 7.058114 10.223009 10.588302 10.883250 9.236227 9.590842 0.000000 5.151590 7.300059 2.121630 3.488142 2.877478 6.986523 4.629378 4.109893 6.046624 5.250067 4.155891 6.866678 6.531056 5.539959 2.774022 8.482497 6.566913 8.297754 1.102934 6.645017 5.305185 7.945246 7.424022 4.802969 6.190024 8.941643 9.212832 9.327907 7.714448 7.977013 1.801508 0.000000 4.932695 7.353590 2.058110 4.065558 3.797408 7.260152 4.807601 4.448752 6.139313 5.591066 4.336596 6.999778 6.769821 5.338407 3.308392 8.714668 6.657663 8.822587 1.098767 6.663650 5.730751 8.034645 7.675048 4.699124 5.688613 9.177439 9.319882 9.910195 8.392218 8.501932 1.818747 1.815324 0.000000 0.6127688 0.1913664 0.1604486 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8712 LenP2D= 27714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.17D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -953.553514368143 -953.392586883435 0.160927484709 -953.795728039361 -0.403141155926 -953.846401056300 -0.050673016939 -953.943050453648 -0.096649397348 -953.948192178424 -0.005141724776 -953.948789996431 -0.000597818007 -953.948931397140 -0.000141400708 -953.948945777515 -0.000014380375 -953.948948573766 -0.000002796251 -953.948985445887 -0.000036872122 -953.948985470419 -0.000000024531 -953.948985620265 -0.000000149847 -953.948985716481 -0.000000096215 -953.948985723703 -0.000000007222 -953.948985723958 -0.000000000255 -953.948985724022 -0.000000000064 -953.948985724057 -0.000000000035 -953.948985724 18 9.506974209225e+02 -5.081041908725e+03 1.752589622587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02189233e+00 1.63867129e-01 -1.02554220e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008476984 0.010783254 -0.011628438 -0.001419854 -0.017134239 -0.011482175 0.012845035 0.006526229 -0.012634248 0.008653424 -0.047752179 0.052368001 -0.047763389 -0.019521003 0.047616622 -0.016259536 0.057371965 0.034176952 0.004147298 -0.006540286 0.000472712 -0.008057716 -0.005290778 0.007386266 0.010529583 0.004823902 -0.002596533 -0.009022450 0.000433626 0.003212696 -0.011537721 0.039675577 -0.041795486 0.004978774 0.010136417 -0.000951638 -0.010366615 0.006567575 0.000574515 -0.003177088 -0.005788421 -0.008583730 0.037649527 0.023900056 -0.035209750 0.007786137 -0.000486342 -0.008126636 0.012184896 -0.050063343 -0.030158436 -0.000205970 0.000995923 0.011682955 0.002131710 -0.003268736 -0.005929288 -0.000906304 -0.001293445 0.000601803 -0.000736247 -0.001301819 0.000095752 0.000721954 0.002732623 0.000041916 -0.002074830 0.002134105 -0.000133069 0.002597647 0.003650801 -0.001186184 0.006598937 -0.001213309 0.005867235 0.002718678 0.000795632 0.001208649 0.003640860 0.005469289 0.004343336 0.005443979 0.002263896 0.000158263 -0.001083383 0.002085192 -0.000347745 0.001170629 -0.004578991 -0.001947343 -0.003789567 -0.002915732 0.001262097 0.001189583 -0.006166658 0.002880078 -0.000110998 -0.007030782 -0.001239147 0.057371965 0.016712750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.967658805610 -953.967704551864 -0.000045746255 -953.967704421978 0.000000129886 -953.967704709458 -0.000000287479 -953.967704832539 -0.000000123081 -953.967704842242 -0.000000009703 -953.967704842487 -0.000000000245 -953.967704842605 -0.000000000118 -953.967704842598 0.000000000007 -953.967704843 9 9.496099455431e+02 -5.042151081485e+03 1.733965976485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817313 -18.815345 -18.806666 -18.774902 -18.767959 -18.759809 -10.042146 -10.038282 -10.030926 -9.977445 -9.966112 -9.947577 -9.942386 -9.941457 -9.925719 -9.924972 -9.924714 -9.923922 -9.899898 -1.024985 -1.012892 -1.007648 -0.946156 -0.938633 -0.929808 -0.802049 -0.729165 -0.715637 -0.708314 -0.679336 -0.657912 -0.610978 -0.586678 -0.572444 -0.541413 -0.514862 -0.500493 -0.489590 -0.474009 -0.462447 -0.445111 -0.435267 -0.427080 -0.419820 -0.414996 -0.411936 -0.404957 -0.401991 -0.394521 -0.387264 -0.376171 -0.373341 -0.359017 -0.356036 -0.349101 -0.338547 -0.334016 -0.327809 -0.324146 -0.312418 -0.305019 -0.301715 -0.271560 -0.266772 -0.255765 -0.249408 -0.246507 -0.242467 -0.233491 -0.226209 -0.096357 -0.068365 -0.056180 -0.026722 -0.009545 0.025591 0.045816 0.062787 0.086796 0.091717 0.095326 0.098655 0.099794 0.109778 0.126942 0.132040 0.139731 0.144335 0.150114 0.153026 0.158735 0.161612 0.170008 0.176684 0.184784 0.187366 0.189812 0.193283 0.198792 0.208943 0.216229 0.229063 0.233000 0.246277 0.250274 0.251973 0.259584 0.261429 0.266788 0.276315 0.283508 0.287572 0.292593 0.296919 0.307289 0.307502 0.320431 0.323292 0.334052 0.337478 0.347429 0.359544 0.364156 0.368965 0.376472 0.379020 0.395914 0.400442 0.402197 0.413844 0.423739 0.442623 0.447474 0.450949 0.452855 0.456766 0.470447 0.479001 0.493553 0.516921 0.525110 0.548450 0.563373 0.600099 0.608516 0.616402 0.636516 0.640792 0.654883 0.671832 0.685739 0.698418 0.720938 0.733058 0.752509 0.770640 0.783981 0.794129 0.803042 0.833272 0.843719 0.854549 0.858190 0.869038 0.883173 0.891069 0.907545 0.914780 0.939661 0.945355 0.948787 0.970478 0.998597 1.012548 1.020396 1.031059 1.063961 1.065121 1.072389 1.079429 1.092407 1.108775 1.120651 1.128005 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85925 0.95150 0.90582 1.03154 1.22916 1.15326 0.23869 0.42323 0.33403 1.13241 0.85929 0.95174 0.89370 0.98483 1.21382 1.21533 0.15741 0.42212 0.43232 1.13241 0.85928 0.95212 0.89463 1.24414 0.99568 1.17479 0.44648 0.18944 0.38155 1.13254 0.85913 0.97644 0.86533 1.21285 1.04869 1.11302 0.40693 0.27694 0.33640 1.13254 0.85915 0.97614 0.86304 1.02675 1.27304 1.07312 0.31650 0.41447 0.30730 1.13255 0.85914 0.97800 0.85737 1.28848 1.03828 1.04629 0.44096 0.27317 0.31739 1.17433 0.81381 0.75336 0.48388 0.88853 0.91492 0.80649 -0.09628 -0.10245 0.18106 1.17434 0.81381 0.75421 0.47158 0.91034 0.89547 0.80104 -0.11841 -0.04874 0.16535 1.17440 0.81398 0.75701 0.56281 0.94037 0.90635 0.75876 0.17753 0.02313 0.21163 1.17440 0.81399 0.75565 0.56209 0.92612 0.91631 0.76441 0.19055 0.04852 0.21417 1.17462 0.81376 0.80373 0.27357 0.84214 0.82776 0.77023 0.09586 0.12540 0.08142 1.17442 0.81413 0.75813 0.52488 0.89311 0.94329 0.76535 -0.00951 0.14669 0.21013 1.17443 0.81414 0.75844 0.52527 0.90902 0.92626 0.76589 0.07741 0.05559 0.21050 1.17433 0.81412 0.74487 0.65643 0.72752 0.92153 0.96898 0.05178 0.14421 0.19701 1.17460 0.81378 0.80160 0.28037 0.77720 0.89002 0.78345 0.15626 0.07113 0.09638 1.17446 0.81420 0.75225 0.60770 0.76296 0.93734 0.86942 0.10484 0.15034 0.08851 1.17465 0.81403 0.81161 0.21589 0.83232 0.81180 0.79134 0.04602 0.09974 0.11978 1.17422 0.81441 0.72792 0.67558 0.93402 0.92095 0.86553 0.22389 0.20078 0.12105 1.17437 0.81433 0.75212 0.67350 0.97735 0.67130 0.98115 0.19193 0.06184 0.20358 0.51028 0.21370 0.51122 0.21910 0.51461 0.24689 0.51469 0.24664 0.50068 0.22962 0.50809 0.22338 0.51040 0.25313 0.51572 0.25757 0.50656 0.27403 0.50788 0.23776 0.50833 0.26162 0.50889 0.24596 0.50951 0.24055 0.51331 0.25608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258904 -0.262957 -0.270506 -0.228265 -0.242051 -0.231623 0.182349 0.181003 -0.325965 -0.366232 0.191498 -0.220633 -0.216939 -0.400767 0.155198 -0.262021 0.282809 -0.658342 -0.501457 0.276022 0.269678 0.238500 0.238673 0.269705 0.268524 0.236474 0.226709 0.219405 0.254365 0.230051 0.245158 0.249939 0.230604 0.00000 1.04365069e+00 1.78450086e-01 -9.69573437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6527 0.4536 -2.4644 3.6491 -87.8649 -95.6303 -114.4663 -6.7377 3.2501 4.9073 11.4556 3.6902 -15.1458 -6.7377 3.2501 4.9073 97.2047 3.5465 36.1994 -58.3491 29.5113 7.7942 10.2412 3.2200 0.4340 -21.6234 -5397.4538 -1541.9755 -538.3688 -56.3219 294.2017 48.4710 14.9838 184.9987 14.8435 -1295.7707 -1199.5910 -412.9691 54.5843 81.8621 2.0165 0 -953.9677048 6.301E-9 7.273E-6 8.5169866,2.7435501,-11.2605366,-5.0093156,2.4163596,3.6484499 C01 [X(C13H14O6)] 1.0436507 0.1784501 -0.9695734 @ 0.000013572 0.000004713 0.000006859 0.000025731 -0.000007920 -0.000001482 -0.000001593 -0.000001371 -0.000006839 0.000004488 -0.000010674 0.000007416 -0.000003298 -0.000003482 0.000003294 0.000004717 -0.000004251 0.000000720 -0.000002306 -0.000016984 0.000002188 -0.000015783 -0.000003699 0.000005443 0.000003538 0.000007988 -0.000000951 0.000008105 -0.000001615 -0.000002127 -0.000018825 0.000014483 -0.000007301 -0.000001530 -0.000002444 0.000000828 0.000001640 -0.000001325 0.000000118 0.000007467 0.000000706 -0.000005041 0.000014541 0.000015120 -0.000002610 -0.000010681 0.000003084 -0.000004249 -0.000035836 0.000017597 -0.000002671 0.000001328 -0.000010546 0.000004372 -0.000000971 -0.000003827 0.000002355 -0.000000160 -0.000001186 0.000000596 -0.000000879 0.000001395 -0.000000433 -0.000000777 -0.000000606 0.000002405 -0.000000821 -0.000001377 -0.000000318 -0.000000356 0.000000440 0.000002816 0.000000906 -0.000001424 -0.000000686 0.000003432 0.000001309 0.000003100 -0.000001397 -0.000001730 -0.000000758 -0.000001089 0.000004305 0.000001738 0.000000920 -0.000000033 -0.000002899 0.000002439 0.000003926 0.000001224 0.000002807 -0.000001506 -0.000004164 -0.000000113 0.000001331 -0.000002423 0.000000783 -0.000000394 -0.000000518 252.13549999999987 AuxInfo=1/0/N:18,19,16,13,12,10,9,14,8,7,17,15,11,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:33OOOO1O1O1C3C3C3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s9;s10s12;s1;s3s5s8;s2;s2s6s14;s16;s3;s9;s10;s12;s13;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000221066 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:18,19,16,13,12,10,9,14,8,7,17,15,11,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:33OOOO1O1O1C3C3C3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s9;s10s12;s1;s3s5s8;s2;s2s6s14;s16;s3;s9;s10;s12;s13;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17038.inp" -scrdir="/scratch/" chk=000221066-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 000221066 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000088 0.000019 0.103860 0.029930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.969600e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.6074303494 218 512 218 70 70 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:18,19,16,13,12,10,9,14,8,7,17,15,11,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:33OOOO1O1O1C3C3C3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s9;s10s12;s1;s3s5s8;s2;s2s6s14;s16;s3;s9;s10;s12;s13;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.657859 0.000000 3.804198 6.820168 0.000000 2.336263 4.354985 2.882613 0.000000 5.459644 8.354252 2.331298 4.014413 0.000000 2.798430 2.341090 6.099436 3.531286 7.209082 0.000000 2.387513 5.696067 2.915003 2.457243 3.682593 4.133506 0.000000 3.654195 6.946183 2.391737 3.092907 2.442767 5.454635 1.425034 0.000000 2.812207 5.896345 4.272049 3.576758 4.871054 4.008013 1.417359 2.455557 0.000000 4.805693 8.120251 3.581152 4.436078 2.940622 6.401711 2.453546 1.415715 2.820103 0.000000 1.411336 4.415423 2.869993 1.249530 4.185062 3.265161 1.495379 2.555987 2.496504 3.835229 0.000000 4.202753 7.249939 5.027249 4.790753 5.136349 5.239005 2.455913 2.836215 1.411088 2.443908 3.799932 0.000000 5.029453 8.256359 4.752514 5.136911 4.338441 6.316812 2.836793 2.456219 2.445574 1.411012 4.323245 1.413371 0.000000 1.465431 2.373996 4.666412 2.731981 6.432790 2.481119 3.732405 4.934534 4.173877 6.168835 2.431446 5.580992 6.442386 0.000000 4.265520 7.349937 1.392386 3.118355 1.254200 6.221114 2.580247 1.498464 3.857966 2.479896 3.066387 4.330951 3.793469 5.310904 0.000000 4.912075 1.501165 8.085534 5.419450 9.404869 2.797933 6.722290 7.983350 6.764180 9.069040 5.546055 8.027994 9.093557 3.782332 8.469697 0.000000 2.456340 1.389209 5.812595 3.339574 7.250310 1.247857 4.364284 5.660640 4.511192 6.780870 3.185138 5.864255 6.871698 1.530587 6.209045 2.459918 0.000000 5.548789 2.491023 8.213114 5.405728 9.271148 3.373318 7.032431 8.145889 7.233196 9.243544 5.831107 8.463462 9.389086 4.488920 8.492542 1.530143 3.221234 0.000000 4.944822 7.514602 1.481112 3.720751 2.744554 7.130685 4.348361 3.757630 5.731698 4.842461 4.066285 6.485408 6.114283 5.512611 2.432975 8.793056 6.696975 8.787923 0.000000 2.501516 5.173134 4.957671 3.771889 5.808104 3.242105 2.165919 3.439151 1.093428 3.913091 2.670326 2.183208 3.441550 3.688663 4.740403 5.968001 3.812504 6.586712 6.378409 0.000000 5.759890 9.063829 3.855970 5.147282 2.640665 7.405920 3.436786 2.162670 3.914583 1.094613 4.709843 3.442610 2.185470 7.085652 2.635502 10.026530 7.751340 10.118894 4.888539 5.007447 0.000000 4.857512 7.646438 6.092253 5.692103 6.211299 5.551522 3.445142 3.931248 2.173670 3.438270 4.666121 1.095041 2.180938 6.166668 5.425652 8.304392 6.288846 8.826741 7.559144 2.514710 4.352880 0.000000 6.098039 9.287985 5.685501 6.206747 5.011597 7.280732 3.931817 3.445626 3.439616 2.174854 5.417020 2.181200 1.095063 7.514787 4.653912 10.073006 7.899695 10.361312 6.986145 4.350910 2.519115 2.517332 0.000000 2.126683 2.657779 4.320829 2.390505 6.116414 3.154664 4.035620 5.024387 4.779190 6.368719 2.572307 6.177631 6.859715 1.104783 5.091497 4.064527 2.160531 4.476407 4.911665 4.484228 7.179353 6.885285 7.952604 0.000000 2.064647 2.626974 5.236453 3.727020 7.194815 3.197542 4.444467 5.644371 4.761051 6.835224 3.292447 6.124746 7.043136 1.100483 6.023720 4.070708 2.174843 5.033729 6.037272 4.193246 7.758689 6.628903 8.091683 1.806703 0.000000 4.937997 2.124474 8.329644 5.663909 9.546651 2.479874 6.599472 7.918371 6.416047 8.879464 5.608227 7.584221 8.738103 4.048954 8.587776 1.104114 2.582397 2.191414 9.189275 5.531487 9.880887 7.730620 9.660054 4.563057 4.341358 0.000000 5.652605 2.057306 8.861165 6.306068 10.317280 3.781913 7.632928 8.909211 7.673185 10.024018 6.417038 8.952840 10.048240 4.406679 9.354252 1.101315 3.278043 2.199262 9.502410 6.838430 10.987592 9.202233 11.034442 4.658652 4.457777 1.810202 0.000000 6.562035 3.445451 9.266798 6.429008 10.224819 4.181259 7.971529 9.087634 8.074948 10.123751 6.840477 9.240508 10.196908 5.540295 9.482143 2.167015 4.196502 1.105796 9.849254 7.389631 11.002495 9.524194 11.128230 5.577146 6.041544 2.551367 2.542738 0.000000 5.141098 2.795692 7.602274 4.732077 8.454510 2.907747 6.311510 7.359879 6.527395 8.403752 5.204202 7.700460 8.558836 4.306925 7.736070 2.182438 3.038677 1.102747 8.232428 5.970786 9.252623 8.095275 9.508222 4.290608 5.050927 2.519630 3.112335 1.788409 0.000000 5.797830 2.727557 8.135444 5.437617 9.267916 4.052094 7.347050 8.374868 7.734765 9.565227 6.026589 9.020744 9.857659 4.613385 8.532852 2.183549 3.622336 1.103407 8.532609 7.171530 10.384350 9.484350 10.867650 4.353064 5.127581 3.108389 2.550008 1.789813 1.795325 0.000000 5.869150 8.592101 2.132409 4.669666 2.589893 8.094612 4.961865 4.098319 6.298052 4.927274 4.940829 6.855614 6.271392 6.550284 2.675989 9.859735 7.729102 9.833528 1.102769 7.059614 4.734012 7.934860 7.021087 5.996422 7.058115 10.223010 10.588303 10.883250 9.236228 9.590843 0.000000 5.151590 7.300060 2.121630 3.488142 2.877477 6.986522 4.629377 4.109892 6.046624 5.250067 4.155891 6.866678 6.531055 5.539959 2.774021 8.482497 6.566913 8.297754 1.102934 6.645016 5.305185 7.945246 7.424022 4.802969 6.190024 8.941643 9.212832 9.327906 7.714448 7.977013 1.801508 0.000000 4.932694 7.353591 2.058111 4.065558 3.797408 7.260152 4.807601 4.448753 6.139313 5.591067 4.336596 6.999778 6.769820 5.338407 3.308392 8.714668 6.657663 8.822587 1.098767 6.663650 5.730751 8.034645 7.675049 4.699124 5.688612 9.177439 9.319882 9.910194 8.392219 8.501931 1.818747 1.815325 0.000000 C13H14O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:18,19,16,13,12,10,9,14,8,7,17,15,11,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:33OOOO1O1O1C3C3C3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s9;s10s12;s1;s3s5s8;s2;s2s6s14;s16;s3;s9;s10;s12;s13;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6127688 0.1913664 0.1604486 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= 10153 NPrTT= 52444 LenC2= 8712 LenP2D= 27714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.17D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -953.565499970411 -953.273113349436 0.292386620975 -953.793413573588 -0.520300224152 -953.833415716425 -0.040002142837 -953.959843512993 -0.126427796568 -953.966439481488 -0.006595968495 -953.967351595578 -0.000912114090 -953.967572423964 -0.000220828386 -953.967600123307 -0.000027699343 -953.967605073524 -0.000004950217 -953.967692279384 -0.000087205860 -953.967692002520 0.000000276865 -953.967692479090 -0.000000476571 -953.967692532456 -0.000000053366 -953.967692547325 -0.000000014869 -953.967692547663 -0.000000000337 -953.967692547681 -0.000000000018 -953.967692547668 0.000000000013 -953.967692548 18 9.496100078683e+02 -5.042151141173e+03 1.733966010408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185756. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.39D+02 7.62D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.57D+02 2.78D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 6.63D-01 8.47D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.17D-04 1.23D-03. 74 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 4.48D-08 2.15D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.01D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.31D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.463 -12.625 180.600 -16.968 -0.445 106.577 316.148 -25.912 345.929 -61.320 -11.979 204.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2118.300S Tue Dec 5 03:03:04 2017 -18.81731 -18.81534 -18.80667 -18.77490 -18.76796 -18.75981 -10.04214 -10.03828 -10.03093 -9.97745 -9.96611 -9.94758 -9.94239 -9.94146 -9.92572 -9.92497 -9.92471 -9.92392 -9.89990 -1.02498 -1.01289 -1.00765 -0.94616 -0.93863 -0.92981 -0.80205 -0.72916 -0.71564 -0.70831 -0.67934 -0.65791 -0.61098 -0.58668 -0.57244 -0.54141 -0.51486 -0.50049 -0.48959 -0.47401 -0.46245 -0.44511 -0.43527 -0.42708 -0.41982 -0.41499 -0.41193 -0.40496 -0.40199 -0.39452 -0.38726 -0.37617 -0.37334 -0.35902 -0.35603 -0.34910 -0.33855 -0.33402 -0.32781 -0.32415 -0.31242 -0.30502 -0.30172 -0.27156 -0.26677 -0.25577 -0.24941 -0.24651 -0.24246 -0.23349 -0.22621 -0.09636 -0.06837 -0.05618 -0.02672 -0.00955 0.02559 0.04582 0.06279 0.08680 0.09172 0.09532 0.09866 0.09979 0.10978 0.12694 0.13204 0.13974 0.14434 0.15013 0.15303 0.15874 0.16161 0.17001 0.17669 0.18479 0.18737 0.18982 0.19329 0.19879 0.20894 0.21623 0.22906 0.23300 0.24628 0.25028 0.25198 0.25958 0.26143 0.26678 0.27632 0.28352 0.28758 0.29260 0.29692 0.30728 0.30751 0.32043 0.32329 0.33406 0.33749 0.34742 0.35955 0.36417 0.36897 0.37647 0.37901 0.39592 0.40043 0.40220 0.41384 0.42374 0.44264 0.44747 0.45095 0.45285 0.45677 0.47042 0.47903 0.49355 0.51693 0.52511 0.54847 0.56337 0.60010 0.60851 0.61640 0.63652 0.64080 0.65489 0.67184 0.68574 0.69843 0.72093 0.73306 0.75251 0.77066 0.78399 0.79413 0.80302 0.83327 0.84372 0.85454 0.85819 0.86905 0.88317 0.89106 0.90755 0.91478 0.93966 0.94536 0.94878 0.97046 0.99859 1.01254 1.02039 1.03107 1.06396 1.06512 1.07239 1.07943 1.09240 1.10877 1.12065 1.12801 1.13384 1.17047 1.19991 1.22644 1.23679 1.25626 1.29032 1.31747 1.45910 1.63705 1.64978 1.67144 1.69549 1.72741 1.79245 22.26004 22.36620 22.47246 22.47885 22.50627 22.53751 22.56182 22.56518 22.58510 22.60545 22.66443 22.68836 22.76997 41.48800 41.49353 41.50769 41.52158 41.53502 41.57607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258935 -0.262983 -0.270484 -0.228278 -0.242036 -0.231660 0.182348 0.181001 -0.325973 -0.366264 0.191607 -0.220633 -0.216932 -0.400812 0.155140 -0.261997 0.282861 -0.658338 -0.501407 0.276027 0.269693 0.238497 0.238672 0.269709 0.268525 0.236463 0.226708 0.219406 0.254358 0.230046 0.245145 0.249936 0.230587 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O C C C C C C C C C C C C C -0.258935 -0.262983 -0.270484 -0.228278 -0.242036 -0.231660 0.182348 0.181001 -0.049946 -0.096570 0.191607 0.017864 0.021740 0.137422 0.155140 0.201174 0.282861 0.045472 0.224262 0.00000 1.10327543e+00 1.72826866e-01 -9.02204126e-01 1.95463135e+02 -1.26250010e+01 1.80600214e+02 -1.69679358e+01 -4.45445671e-01 1.06576832e+02 -5.8201 0.0002 0.0004 0.0007 2.5494 3.7586 11.1454 24.0529 27.2749 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5515 24.0301 27.2539 43.4877 59.0261 70.7165 73.9235 91.5143 96.9034 110.4574 136.1078 176.4866 199.6251 229.4784 239.7325 267.1407 283.7871 308.6052 318.4159 331.3873 383.8863 393.1299 410.9791 473.3800 520.8224 537.0628 552.5976 639.2327 649.8571 668.6468 681.2810 705.2047 748.7260 772.2310 787.7470 791.4421 796.2655 818.2730 881.6298 902.5043 919.8079 958.2617 978.2865 1003.9077 1005.1753 1011.9146 1035.4649 1043.9144 1082.0651 1096.4980 1111.4532 1117.8710 1148.8350 1151.8705 1156.8110 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