Gaussian 09 GINC-KIMIK2125 CBGUSER 000092227 EM64L-G09RevD.01 20-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 176.08259999999996 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:21OOOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s2s4s6;s3s5s7;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15887.inp" -scrdir="/scratch/" chk=000092227.chk nprocshared=8 mem=31GB #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 000092227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 8 9 12 20 13 21 12 13 7 8 12 14 9 13 15 10 16 11 17 11 18 19 1.4578 1.4554 1.3554 0.9809 1.3555 0.9809 1.222 1.222 1.5523 1.5402 1.4985 1.095 1.5399 1.4969 1.0967 1.4999 1.091 1.503 1.0914 1.3395 1.0778 1.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 13 7 7 7 8 8 12 6 6 6 9 9 13 1 1 1 6 6 10 1 1 1 7 7 11 8 8 11 9 9 10 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 20 21 8 12 14 12 14 14 9 13 15 13 15 15 6 10 16 10 16 16 7 11 17 11 17 17 11 18 18 10 19 19 4 6 6 5 7 7 96.4458 111.9267 111.9274 101.6936 110.6353 111.6453 110.3259 111.9855 110.2926 101.4524 112.9606 115.0585 113.023 108.8298 105.66 100.2895 99.4298 111.6622 109.3335 117.3925 116.1091 98.9216 99.2325 110.4684 111.8425 117.8275 115.4713 106.0304 127.0475 126.8254 106.1825 126.8483 126.8518 124.2666 110.6764 125.0569 124.2643 110.6784 125.0572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 9 9 9 8 8 8 20 20 21 21 8 8 8 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 8 8 14 14 6 6 6 13 13 13 15 15 15 6 6 9 9 15 15 1 1 6 6 16 16 1 1 7 7 17 17 8 8 18 18 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 8 8 8 9 9 9 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 6 10 16 7 11 17 4 6 5 7 9 13 15 9 13 15 9 13 15 1 10 16 1 10 16 1 10 16 2 4 2 4 2 4 1 11 17 1 11 17 1 11 17 3 5 3 5 3 5 11 18 11 18 11 18 10 19 10 19 10 19 9 19 9 19 -59.0521 52.7399 175.8312 61.3504 -52.6707 -174.3885 0.1468 -179.9782 -0.009 179.8743 3.7884 -117.4909 121.0628 -113.4041 125.3166 3.8703 123.3558 2.0765 -119.3697 32.983 -70.9132 154.0886 150.3993 46.5032 -88.495 -86.3432 169.7606 34.7624 175.0177 -5.1085 63.2744 -116.8518 -60.9629 118.911 -39.3567 64.4053 -158.2464 81.8789 -174.359 -37.0107 -161.0699 -57.3079 80.0404 -63.1426 116.7396 -177.6201 2.262 63.4762 -116.6417 -33.36 150.0397 71.127 -105.4733 -153.235 30.1648 33.6026 -150.1378 -69.955 106.3045 151.6275 -32.1129 -0.1203 -176.3797 176.4899 0.2305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4254 LenP2D= 15277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.19D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00176 0.00598 0.01306 0.01840 0.02263 0.02268 0.02565 0.03066 0.03547 0.04051 0.04135 0.04172 0.04472 0.04657 0.05052 0.05227 0.06007 0.06072 0.07236 0.07667 0.09742 0.11741 0.12458 0.13669 0.15165 0.15392 0.15896 0.16025 0.16157 0.17531 0.19976 0.24512 0.24823 0.25013 0.26030 0.27166 0.27546 0.28275 0.30136 0.30919 0.32895 0.32975 0.34051 0.34221 0.34685 0.34772 0.35884 0.36334 0.36488 0.45305 0.51085 0.51324 0.53811 0.56389 0.87947 0.94432 RFO step: Lambda=-3.47332822D-08. 1 2 0.00029467 0.00000006 0.00000008 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 D63 D64 D65 2.81417 2.83547 2.64998 1.88160 2.64747 1.88216 2.36266 2.36134 2.94760 3.02534 2.85651 2.08037 2.99255 2.87113 2.09281 2.89750 2.07017 2.89160 2.07001 2.57180 2.06157 2.06157 1.65456 1.90834 1.90499 1.76895 1.98832 1.94630 1.98229 1.87862 1.89516 1.77747 2.01656 1.92405 1.93404 1.94332 1.86911 1.72993 1.78616 1.93674 1.88483 2.00417 2.07812 1.74865 1.78100 1.92926 1.86642 2.00935 2.08630 1.84610 2.18695 2.24758 1.85083 2.18255 2.24667 2.13119 1.92741 2.22436 2.12821 1.96277 2.19141 -1.06969 0.86440 3.09939 1.05486 -0.86394 -3.10121 -0.01674 -3.13661 0.00736 -3.09396 -0.03484 -2.13217 2.02941 -2.17057 2.01528 -0.10633 1.95987 -0.13746 -2.25906 0.67982 -1.17446 2.74398 2.81972 0.96544 -1.39931 -1.36487 3.06404 0.69929 -3.03627 0.12850 1.23322 -1.88520 -0.85600 2.30877 -0.61597 1.23484 -2.68516 1.53836 -2.89402 -0.53084 -2.66639 -0.81558 1.54760 -0.53973 2.64387 -2.54943 0.63417 1.61112 -1.48846 -0.56630 2.64648 1.24851 -1.82189 -2.70834 0.50445 0.56345 -2.65697 -1.26424 1.79852 2.69663 -0.52379 -0.00154 -3.06041 3.06552 0.00666 -0.00001 0.00003 0.00006 0.00001 0.00007 0.00000 -0.00004 -0.00006 0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00015 0.00018 0.00001 0.00022 0.00000 -0.00007 -0.00010 -0.00001 -0.00007 0.00004 0.00000 -0.00018 0.00002 0.00002 0.00008 0.00000 0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00006 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00014 -0.00006 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00009 0.00006 0.00002 -0.00001 0.00001 0.00001 -0.00007 0.00002 -0.00004 -0.00004 0.00009 0.00020 -0.00021 -0.00003 0.00009 -0.00005 0.00000 0.00005 -0.00004 -0.00001 -0.00010 0.00011 0.00001 -0.00007 0.00006 0.00005 0.00008 0.00000 -0.00001 -0.00009 0.00021 0.00005 0.00004 -0.00011 -0.00003 0.00006 -0.00001 0.00009 0.00011 0.00004 0.00013 0.00021 0.00014 0.00023 -0.00001 -0.00006 0.00003 -0.00004 -0.00009 -0.00001 -0.00004 -0.00009 -0.00001 -0.00050 -0.00050 -0.00045 -0.00046 -0.00057 -0.00057 -0.00003 -0.00005 -0.00009 0.00003 0.00001 -0.00002 -0.00006 -0.00008 -0.00012 -0.00003 0.00006 -0.00009 -0.00001 -0.00006 0.00002 -0.00006 -0.00014 0.00002 -0.00006 -0.00002 -0.00010 0.00007 0.00019 0.00004 0.00016 -0.00014 -0.00002 -0.00005 -0.00018 0.00005 -0.00008 0.00003 0.00004 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00006 0.00008 -0.00001 -0.00003 0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00004 -0.00004 0.00003 0.00004 0.00005 0.00000 -0.00003 -0.00008 0.00002 0.00005 0.00001 -0.00008 0.00001 -0.00001 0.00002 -0.00004 0.00004 -0.00005 0.00001 0.00001 -0.00003 -0.00008 0.00000 0.00000 0.00006 0.00003 -0.00001 0.00001 0.00000 0.00006 -0.00005 -0.00001 -0.00005 0.00002 0.00002 -0.00002 0.00005 -0.00003 0.00008 0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00011 0.00017 0.00014 0.00007 0.00013 0.00010 0.00011 0.00017 0.00014 -0.00013 -0.00008 -0.00006 -0.00007 -0.00002 0.00000 -0.00019 -0.00015 -0.00012 -0.00002 -0.00003 -0.00008 -0.00009 0.00002 0.00001 -0.00005 -0.00015 -0.00005 -0.00002 -0.00012 -0.00002 -0.00008 -0.00018 -0.00008 0.00043 0.00038 0.00043 0.00038 0.00047 0.00042 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00002 -0.00001 0.00005 0.00005 -0.00007 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00006 0.00019 0.00021 0.00003 0.00023 0.00001 -0.00008 -0.00010 0.00004 -0.00013 0.00012 -0.00001 -0.00021 0.00008 0.00000 0.00008 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00001 0.00003 0.00004 -0.00002 0.00011 -0.00015 0.00004 0.00008 0.00002 -0.00005 0.00002 -0.00010 0.00008 -0.00002 0.00003 -0.00004 0.00002 -0.00006 -0.00002 -0.00012 -0.00004 0.00009 0.00025 -0.00018 -0.00004 0.00009 -0.00005 0.00006 0.00000 -0.00005 -0.00006 -0.00008 0.00014 -0.00001 -0.00002 0.00003 0.00012 0.00010 0.00004 -0.00003 -0.00008 0.00023 0.00004 0.00003 -0.00011 -0.00008 0.00017 0.00016 0.00022 0.00018 0.00017 0.00023 0.00031 0.00031 0.00037 -0.00014 -0.00014 -0.00004 -0.00011 -0.00011 -0.00001 -0.00023 -0.00023 -0.00013 -0.00052 -0.00053 -0.00053 -0.00054 -0.00055 -0.00056 -0.00008 -0.00020 -0.00014 0.00001 -0.00011 -0.00005 -0.00014 -0.00026 -0.00019 0.00041 0.00043 0.00034 0.00037 0.00041 0.00044 -0.00005 -0.00016 0.00002 -0.00008 -0.00005 -0.00015 0.00005 0.00018 0.00009 0.00022 -0.00021 -0.00008 -0.00004 -0.00018 0.00007 -0.00006 2.81410 2.83567 2.65019 1.88163 2.64770 1.88217 2.36258 2.36124 2.94764 3.02521 2.85663 2.08036 2.99233 2.87122 2.09281 2.89758 2.07017 2.89165 2.07000 2.57180 2.06157 2.06157 1.65456 1.90833 1.90491 1.76895 1.98835 1.94635 1.98226 1.87873 1.89502 1.77751 2.01663 1.92408 1.93400 1.94334 1.86901 1.73002 1.78615 1.93678 1.88479 2.00419 2.07806 1.74863 1.78088 1.92922 1.86651 2.00960 2.08613 1.84606 2.18705 2.24753 1.85089 2.18255 2.24662 2.13113 1.92732 2.22449 2.12820 1.96275 2.19145 -1.06957 0.86450 3.09942 1.05483 -0.86403 -3.10098 -0.01670 -3.13659 0.00725 -3.09405 -0.03467 -2.13201 2.02963 -2.17039 2.01545 -0.10609 1.96019 -0.13715 -2.25869 0.67968 -1.17460 2.74394 2.81961 0.96533 -1.39932 -1.36510 3.06381 0.69916 -3.03679 0.12797 1.23269 -1.88574 -0.85655 2.30821 -0.61605 1.23464 -2.68530 1.53837 -2.89413 -0.53089 -2.66652 -0.81584 1.54741 -0.53932 2.64430 -2.54909 0.63454 1.61154 -1.48802 -0.56635 2.64633 1.24853 -1.82197 -2.70838 0.50430 0.56351 -2.65679 -1.26415 1.79874 2.69642 -0.52387 -0.00158 -3.06058 3.06560 0.00660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.001121 0.000295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.539594e-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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 8 9 12 20 13 21 12 13 7 8 12 14 9 13 15 10 16 11 17 11 18 19 1.4892 1.5005 1.4023 0.9957 1.401 0.996 1.2503 1.2496 1.5598 1.6009 1.5116 1.1009 1.5836 1.5193 1.1075 1.5333 1.0955 1.5302 1.0954 1.3609 1.0909 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 12 13 7 7 7 8 8 12 6 6 6 9 9 13 1 1 1 6 6 10 1 1 1 7 7 11 8 8 11 9 9 10 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 20 21 8 12 14 12 14 14 9 13 15 13 15 15 6 10 16 10 16 16 7 11 17 11 17 17 11 18 18 10 19 19 4 6 6 5 7 7 94.7992 109.3401 109.1479 101.3531 113.9222 111.515 113.5766 107.6373 108.5848 101.8417 115.5403 110.2402 110.8125 111.3441 107.0923 99.1179 102.3396 110.9672 107.9928 114.8306 119.0673 100.1904 102.0439 110.5382 106.9381 115.1272 119.5363 105.7738 125.3032 128.7766 106.0449 125.0507 128.7248 122.108 110.4322 127.4463 121.9377 112.4587 125.5588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 9 9 9 8 8 8 20 20 21 21 8 8 8 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 8 8 14 14 6 6 6 13 13 13 15 15 15 6 6 9 9 15 15 1 1 6 6 16 16 1 1 7 7 17 17 8 8 18 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 8 8 8 9 9 9 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 10 16 7 11 17 4 6 5 7 9 13 15 9 13 15 9 13 15 1 10 16 1 10 16 1 10 16 2 4 2 4 2 4 1 11 17 1 11 17 1 11 17 3 5 3 5 3 5 11 18 11 18 11 18 10 19 10 19 10 19 9 19 9 -61.2889 49.5265 177.5818 60.4388 -49.5003 -177.6864 -0.9592 -179.7147 0.4218 -177.271 -1.9961 -122.1646 116.2766 -124.3647 115.4668 -6.092 112.2926 -7.8759 -129.4348 38.9505 -67.2915 157.2182 161.5579 55.3159 -80.1745 -78.2014 175.5566 40.0663 -173.9656 7.3622 70.6583 -108.0138 -49.045 132.2828 -35.2924 70.751 -153.8485 88.1414 -165.8153 -30.4148 -152.7726 -46.7293 88.6712 -30.9244 151.4825 -146.0715 36.3353 92.3106 -85.2825 -32.4466 151.6323 71.5345 -104.3866 -155.1762 28.9027 32.2835 -152.2331 -72.4358 103.0476 154.5055 -30.0111 -0.0882 -175.3483 175.6415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08259999999996 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:21OOOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s2s4s6;s3s5s7;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.252957 0.000000 4.105460 4.709073 0.000000 4.348690 2.279416 3.844848 0.000000 3.152765 5.796302 2.279435 5.063644 0.000000 2.302142 2.348808 2.945475 2.417067 3.492126 0.000000 2.276966 3.709509 2.347597 2.786506 2.415678 1.552336 0.000000 1.457850 2.890908 4.247458 3.445899 4.063870 1.540246 2.398188 0.000000 1.455422 4.428245 3.722019 3.758414 2.832329 2.393782 1.539869 2.172550 0.000000 2.256414 3.258093 5.124650 3.359534 4.885104 2.480236 2.904473 1.499862 2.274931 0.000000 2.253685 4.189798 4.867223 3.560721 4.316226 2.867426 2.520373 2.270110 1.502972 1.339487 0.000000 3.595095 1.355446 3.679679 1.222005 4.739811 1.498454 2.508911 2.494219 3.408712 2.789190 3.333186 0.000000 2.988819 4.742943 1.355499 3.908432 1.221999 2.542347 1.496931 3.476918 2.532791 4.286098 3.856973 3.633168 0.000000 2.790967 2.636905 2.662090 3.115436 3.461230 1.095027 2.205186 2.198700 3.181112 3.442235 3.887233 2.140698 2.566014 0.000000 3.234294 3.921792 2.586026 2.339545 3.047519 2.248239 1.096689 3.198820 2.159640 3.302706 2.734357 2.578779 2.080816 2.979050 0.000000 2.118943 2.991398 4.933662 4.175519 4.790304 2.260308 3.384199 1.091026 3.184536 2.209120 3.223584 3.067379 4.274505 2.523165 4.226635 0.000000 2.102492 5.508301 4.075746 4.673923 2.636920 3.395956 2.265294 3.177339 1.091443 3.218474 2.204794 4.442434 2.765544 4.057676 2.727367 4.109386 0.000000 3.264149 3.284815 6.027076 3.656842 5.949114 3.254281 3.872283 2.314960 3.330858 1.077782 2.164822 3.152653 5.292536 4.173121 4.133154 2.675062 4.234660 0.000000 3.260850 4.940218 5.590031 4.010535 5.009810 3.827033 3.299767 3.326003 2.315730 2.164891 1.077577 4.057623 4.596812 4.879423 3.213195 4.240870 2.670598 2.631763 0.000000 5.148222 0.980889 5.372263 2.411846 6.620676 3.226598 4.448521 3.777834 5.191048 3.885800 4.787200 1.947391 5.514236 3.545622 4.465954 3.887426 6.262958 3.709595 5.394349 0.000000 4.774719 5.587246 0.980889 4.799552 2.411868 3.836917 3.225264 5.062752 4.470576 6.018780 5.723376 4.626954 1.947447 3.403829 3.484660 5.678180 4.666905 6.949660 6.438745 6.253512 0.000000 1.1735905 0.8084551 0.5865614 -10.04668 -10.04039 -9.96531 -9.95799 -9.93927 -9.92991 -9.91192 -9.91100 -1.05086 -1.04420 -0.98754 -0.96465 -0.95728 -0.76981 -0.72898 -0.71402 -0.64136 -0.60373 -0.55608 -0.53456 -0.50973 -0.50135 -0.48621 -0.45507 -0.43255 -0.42980 -0.41976 -0.41272 -0.39323 -0.37595 -0.36848 -0.35882 -0.35213 -0.33689 -0.33194 -0.31858 -0.30295 -0.29448 -0.28720 -0.25421 -0.23738 -0.23346 -0.20800 -0.05778 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0.000000 2.145825 5.724796 4.034541 4.946889 2.588158 3.412238 2.276143 3.214637 1.095401 3.294501 2.279017 4.611273 2.696646 3.968060 2.830456 4.157660 0.000000 3.368791 3.744131 6.007490 3.677118 6.141995 3.294112 3.858887 2.339756 3.386238 1.090935 2.214040 3.321526 5.337678 4.211811 3.987321 2.735902 4.340421 0.000000 3.371960 5.405436 5.661194 4.247336 4.843101 3.875612 3.249244 3.384925 2.334297 2.213570 1.090937 4.320187 4.514033 4.893927 3.095390 4.338519 2.739347 2.726648 0.000000 5.330925 0.995698 5.165974 2.399633 6.737680 3.264545 4.533768 3.973193 5.463233 4.300452 5.214709 1.970459 5.507249 3.493964 4.500949 3.976770 6.514473 4.186370 5.908979 0.000000 4.679488 5.389506 0.995997 5.026219 2.391691 3.798961 3.289875 5.035111 4.458144 6.031215 5.741520 4.605266 1.967266 3.302828 3.747639 5.592825 4.570845 6.963473 6.451973 6.076115 0.000000 1.0650006 0.7772597 0.5610201 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= 145 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4237 LenP2D= 15134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.05D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -684.619673215431 -684.519573074273 0.100100141159 -684.794417031545 -0.274843957273 -684.824735084799 -0.030318053254 -684.896802130919 -0.072067046120 -684.899321688065 -0.002519557146 -684.899521347432 -0.000199659367 -684.899572702693 -0.000051355261 -684.899578481783 -0.000005779089 -684.899584535708 -0.000006053926 -684.899584203932 0.000000331776 -684.899584750408 -0.000000546475 -684.899584789843 -0.000000039435 -684.899584806616 -0.000000016773 -684.899584808846 -0.000000002229 -684.899584808895 -0.000000000049 -684.899584808898 -0.000000000004 -684.899584808912 -0.000000000014 -684.899584809 18 6.829831260437e+02 -3.302195174736e+03 1.086441029873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.55749946e-01 7.75280462e-01 6.39250861e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.023643520 -0.018679157 -0.040496541 0.017583079 -0.000428594 -0.025428355 0.008227722 0.030184117 -0.000372538 0.008123187 0.016612892 0.040607744 -0.038888896 -0.020748987 -0.006378734 -0.002183006 0.015135918 0.011242988 0.001920352 0.001757731 0.018514494 0.007080451 -0.014530520 -0.018711222 -0.015649620 -0.016295974 0.004095389 0.024687948 0.000416337 0.004377384 0.002728363 0.002013783 0.023960804 -0.021352040 -0.003747048 -0.015060085 0.023020446 -0.013682862 0.002244712 0.000404566 0.000897886 -0.004338458 0.009315974 0.009723996 0.001092180 -0.001823570 0.002586002 -0.004227178 -0.006099557 0.002764078 -0.000837498 0.009567504 -0.000455962 -0.001925810 -0.000537787 -0.002941039 0.009304361 0.008708380 0.006365411 0.005378211 -0.011189975 0.003051993 -0.003041850 0.040607744 0.014743801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.920851870143 -684.920881487341 -0.000029617197 -684.920881397882 0.000000089459 -684.920881615633 -0.000000217752 -684.920881731141 -0.000000115508 -684.920881735666 -0.000000004525 -684.920881735767 -0.000000000101 -684.920881735784 -0.000000000017 -684.920881735793 -0.000000000009 -684.920881736 9 6.819312585396e+02 -3.258550796180e+03 1.065235551807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 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 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 -18.824189 -18.823095 -18.781536 -18.779000 -18.777779 -10.051322 -10.050196 -9.977423 -9.971567 -9.944436 -9.944355 -9.923527 -9.922857 -1.030510 -1.028731 -0.969375 -0.950423 -0.948169 -0.766635 -0.724337 -0.705581 -0.632298 -0.590922 -0.546985 -0.534966 -0.511547 -0.496124 -0.480155 -0.445796 -0.434104 -0.429125 -0.415823 -0.404472 -0.382132 -0.378683 -0.370167 -0.359944 -0.357462 -0.339499 -0.336678 -0.315821 -0.312264 -0.290098 -0.286533 -0.254547 -0.244591 -0.237586 -0.221877 -0.069467 -0.061564 -0.053554 0.025279 0.028307 0.042272 0.078396 0.095827 0.104943 0.114084 0.119101 0.125781 0.131857 0.133253 0.139864 0.156017 0.178882 0.196313 0.203141 0.216581 0.225706 0.241780 0.247144 0.253853 0.285356 0.287826 0.295767 0.312615 0.318858 0.324780 0.335217 0.351322 0.360948 0.367839 0.383603 0.394872 0.409508 0.419105 0.442142 0.444833 0.453264 0.473380 0.488062 0.493378 0.504638 0.527087 0.555835 0.566058 0.597488 0.608219 0.621920 0.647136 0.662322 0.671323 0.685807 0.733827 0.761683 0.778031 0.787796 0.808758 0.824799 0.835756 0.850833 0.875208 0.898746 0.930547 0.944963 1.001277 1.010342 1.020556 1.049328 1.059813 1.098229 1.110325 1.142662 1.217627 1.242905 1.312859 1.343737 1.495095 1.568818 1.592498 1.686213 1.699791 1.737143 22.299621 22.414164 22.456670 22.544130 22.568864 22.623315 22.652751 22.683866 41.436942 41.453575 41.513466 41.521594 41.532808 29.115994 29.116085 29.117000 29.117521 29.117003 15.957233 15.957106 15.958818 15.958466 15.956378 15.955163 15.954411 15.956130 2.502922 2.515204 2.218770 2.855695 2.855238 1.778676 1.637703 1.579801 1.782080 1.897032 1.640559 1.702998 1.503157 1.166978 1.346664 1.323041 2.089770 2.335977 1.901466 1.734802 1.769186 1.620818 1.571476 1.620053 2.024259 2.022614 1.752555 1.503194 2.035732 2.400266 2.397985 2.231192 2.423962 1.684953 2.301542 2.292666 2.296325 1.518461 1.588427 1.573849 1.919416 1.870421 1.530889 1.645643 1.452309 2.006824 1.649364 2.041797 1.764693 1.362584 2.145554 1.530003 1.689983 1.850575 1.746955 1.849978 1.284018 1.722698 1.597021 1.810475 1.728119 1.733102 1.915241 1.947056 1.968322 1.612111 1.690035 1.759351 1.522037 2.132129 1.779575 1.874800 2.272066 1.832423 2.262719 2.394984 1.703232 3.079504 2.083726 2.528255 2.136257 2.123092 2.203461 2.463872 2.521770 2.306035 3.073186 2.567265 2.527229 2.394512 2.568569 2.722947 2.854575 2.692005 2.707860 2.639857 2.930830 2.893459 2.940980 2.783795 2.852101 2.871019 2.946284 2.967966 2.866199 3.054195 2.981059 2.965078 2.962445 2.719148 2.771025 2.831553 2.981527 2.882676 3.272590 4.658894 4.931760 5.137645 5.260619 5.204387 57.410870 57.401652 57.399734 57.393597 57.415865 57.395616 57.381911 57.387129 105.854670 105.852564 105.844260 105.844147 105.841258 6.819312585396D+02 PT1324.400S 2017-06-20T04:23:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C H H H H H H H H -0.218804 -0.397925 -0.396262 -0.205421 -0.196579 -0.289248 -0.236782 -0.160354 -0.221376 -0.248717 -0.221962 0.167809 0.142380 0.311886 0.316014 0.275879 0.289590 0.263229 0.258838 0.383387 0.384417 0.00000 -10.05132 -10.05020 -9.97742 -9.97157 -9.94444 -9.94435 -9.92353 -9.92286 -1.03051 -1.02873 -0.96937 -0.95042 -0.94817 -0.76664 -0.72434 -0.70558 -0.63230 -0.59092 -0.54698 -0.53497 -0.51155 -0.49612 -0.48015 -0.44580 -0.43410 -0.42912 -0.41582 -0.40447 -0.38213 -0.37868 -0.37017 -0.35994 -0.35746 -0.33950 -0.33668 -0.31582 -0.31226 -0.29010 -0.28653 -0.25455 -0.24459 -0.23759 -0.22188 -0.06947 -0.06156 -0.05355 0.02528 0.02831 0.04227 0.07840 0.09583 0.10494 0.11408 0.11910 0.12578 0.13186 0.13325 0.13986 0.15602 0.17888 0.19631 0.20314 0.21658 0.22571 0.24178 0.24714 0.25385 0.28536 0.28783 0.29577 0.31261 0.31886 0.32478 0.33522 0.35132 0.36095 0.36784 0.38360 0.39487 0.40951 0.41910 0.44214 0.44483 0.45326 0.47338 0.48806 0.49338 0.50464 0.52709 0.55584 0.56606 0.59749 0.60822 0.62192 0.64714 0.66232 0.67132 0.68581 0.73383 0.76168 0.77803 0.78780 0.80876 0.82480 0.83576 0.85083 0.87521 0.89875 0.93055 0.94496 1.00128 1.01034 1.02056 1.04933 1.05981 1.09823 1.11032 1.14266 1.21763 1.24290 1.31286 1.34374 1.49509 1.56882 1.59250 1.68621 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13254 0.85917 0.95855 0.93481 1.05791 1.27706 1.03133 0.27481 0.43127 0.27436 1.13237 0.85936 0.95489 0.89021 1.08060 1.18280 1.17961 0.30475 0.41848 0.41027 1.13237 0.85937 0.95511 0.88656 1.13551 1.09128 1.21708 0.35384 0.32470 0.45947 1.13255 0.85914 0.97825 0.85270 1.21255 1.09538 1.06500 0.42106 0.38008 0.23177 1.13255 0.85914 0.97808 0.85394 1.11987 1.19119 1.06269 0.25522 0.39867 0.37753 1.17431 0.81399 0.72909 0.60497 0.85600 0.86876 0.90981 0.07324 0.06613 0.14482 1.17430 0.81400 0.72760 0.60533 0.84679 0.86597 0.92532 0.04703 0.05433 0.17882 1.17453 0.81395 0.74870 0.60577 0.76988 0.80338 0.94965 0.06394 0.03577 0.19778 1.17451 0.81395 0.74761 0.62047 0.95665 0.86762 0.70628 0.19450 0.11276 0.03300 1.17445 0.81411 0.75888 0.50280 0.94638 0.77044 0.86754 0.14359 0.19609 0.05040 1.17446 0.81409 0.75993 0.49795 0.88118 0.77996 0.92005 0.00890 0.20071 0.17047 1.17469 0.81391 0.81169 0.23980 0.81725 0.77791 0.82557 0.13731 0.16166 0.07268 1.17469 0.81386 0.81273 0.23179 0.92310 0.77194 0.72228 0.11428 0.10822 0.15826 0.50660 0.16817 0.50190 0.18374 0.51682 0.21090 0.51353 0.19280 0.51006 0.23581 0.51016 0.23223 0.47241 0.14602 0.47109 0.14262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C H H H H H H H H -0.231811 -0.413343 -0.415290 -0.228496 -0.228876 -0.241132 -0.239496 -0.163349 -0.227345 -0.224678 -0.207710 0.167531 0.168843 0.325237 0.314360 0.272282 0.293667 0.254131 0.257615 0.381572 0.386291 0.00000 8.64305816e-01 5.41104793e-01 -1.08697998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1968 1.3754 -0.2763 2.6065 -69.7948 -73.0182 -76.7832 -5.2598 -0.5632 -8.0287 3.4040 0.1805 -3.5845 -5.2598 -0.5632 -8.0287 42.0495 20.9259 -4.6365 -4.0106 34.7367 -21.8119 -8.3690 -11.1580 2.7108 0.6679 -1226.9111 -933.6228 -334.7414 -28.7417 73.8302 11.1117 -20.1940 20.9042 10.6542 -247.6496 -292.0179 -221.3025 -22.8987 1.6472 -32.7037 0 -684.9208817 5.198E-9 3.111E-5 2.5307696,0.1342235,-2.6649931,-3.9105597,-0.4186967,-5.9691214 C01 [X(C8H8O5)] 0.8643058 0.5411048 -0.108698 @ 0.000026802 -0.000013081 -0.000031780 0.000033783 0.000002608 -0.000043290 0.000011922 0.000064655 -0.000048996 0.000007167 -0.000000121 -0.000045981 0.000045593 0.000036876 -0.000024332 -0.000017954 -0.000046549 -0.000031124 0.000033989 -0.000043208 0.000000596 -0.000036081 0.000009915 0.000009458 -0.000048898 0.000075833 0.000051476 0.000011235 -0.000007326 0.000024424 -0.000002955 0.000002834 0.000001698 -0.000019465 0.000007584 0.000085642 -0.000073861 -0.000076385 0.000032214 0.000019855 -0.000000040 -0.000001885 -0.000008811 0.000011861 -0.000009516 0.000005962 -0.000014702 0.000011969 0.000006968 -0.000009736 0.000004515 -0.000007585 -0.000007595 0.000026383 -0.000008570 0.000008261 0.000014557 0.000019551 -0.000002058 -0.000000173 0.000001353 0.000000373 -0.000025854 176.08259999999996 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:21OOOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s2s4s6;s3s5s7;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000092227 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:21OOOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s2s4s6;s3s5s7;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20617.inp" -scrdir="/scratch/" chk=000092227-Freq.chk nprocshared=8 mem=31GB #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 000092227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.000277 0.000087 0.068249 0.025755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.445356e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.4631103291 146 344 146 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 176.08259999999996 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:21OOOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s2s4s6;s3s5s7;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.415719 0.000000 3.953450 4.458093 0.000000 4.543395 2.322372 4.095836 0.000000 3.653405 5.981200 2.318687 5.130587 0.000000 2.352937 2.394034 2.822673 2.479172 3.747796 0.000000 2.366413 3.797670 2.428460 2.940378 2.465346 1.559801 0.000000 1.489194 3.095158 4.136028 3.538295 4.490421 1.600940 2.445228 0.000000 1.500466 4.677018 3.727950 4.023388 2.947685 2.440183 1.583587 2.200680 0.000000 2.354700 3.669955 5.107459 3.463862 5.093014 2.535842 2.900968 1.533290 2.311865 0.000000 2.356052 4.590247 4.907452 3.778034 4.338651 2.918871 2.502215 2.310333 1.530169 1.360938 0.000000 3.729265 1.402308 3.624044 1.250267 4.855875 1.511601 2.574893 2.604575 3.601055 2.987410 3.570525 0.000000 3.125481 4.753120 1.400978 4.032283 1.249569 2.604781 1.519338 3.610388 2.554584 4.339609 3.845975 3.662510 0.000000 2.709769 2.559303 2.408065 3.216540 3.805709 1.100886 2.214599 2.200675 3.145258 3.475219 3.896869 2.134857 2.646461 0.000000 3.320559 3.965682 2.927783 2.437157 2.930795 2.203337 1.107467 3.175911 2.238496 3.192770 2.655872 2.581895 2.126959 2.997916 0.000000 2.141338 3.084113 4.729160 4.179964 5.330608 2.288250 3.426130 1.095490 3.219529 2.276664 3.292416 3.089185 4.426242 2.495281 4.191661 0.000000 2.145825 5.724796 4.034541 4.946889 2.588158 3.412238 2.276143 3.214636 1.095401 3.294501 2.279018 4.611273 2.696647 3.968059 2.830455 4.157660 0.000000 3.368792 3.744132 6.007490 3.677119 6.141995 3.294113 3.858887 2.339756 3.386238 1.090935 2.214040 3.321526 5.337679 4.211812 3.987321 2.735902 4.340421 0.000000 3.371959 5.405436 5.661194 4.247336 4.843101 3.875612 3.249244 3.384924 2.334297 2.213569 1.090936 4.320187 4.514033 4.893926 3.095390 4.338519 2.739346 2.726648 0.000000 5.330925 0.995698 5.165974 2.399633 6.737680 3.264545 4.533768 3.973192 5.463233 4.300452 5.214709 1.970458 5.507249 3.493964 4.500949 3.976771 6.514472 4.186371 5.908979 0.000000 4.679488 5.389506 0.995997 5.026219 2.391692 3.798961 3.289875 5.035111 4.458144 6.031216 5.741521 4.605267 1.967266 3.302827 3.747639 5.592826 4.570845 6.963474 6.451973 6.076115 0.000000 C8H8O5 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 0 176.08259999999996 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:21OOOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s2s4s6;s3s5s7;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0650006 0.7772597 0.5610200 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= 4465 NPrTT= 23302 LenC2= 4237 LenP2D= 15134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.05D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -684.646396678424 -684.504041866746 0.142354811677 -684.799890244277 -0.295848377530 -684.811429268823 -0.011539024546 -684.914912720944 -0.103483452122 -684.920257973874 -0.005345252930 -684.920621431784 -0.000363457910 -684.920693474126 -0.000072042342 -684.920704484636 -0.000011010510 -684.920706010650 -0.000001526014 -684.920885174047 -0.000179163396 -684.920885294798 -0.000000120752 -684.920885387020 -0.000000092222 -684.920885558791 -0.000000171770 -684.920885575486 -0.000000016695 -684.920885576851 -0.000000001365 -684.920885576970 -0.000000000119 -684.920885576986 -0.000000000016 -684.920885576998 -0.000000000012 -684.920885577 19 6.819312057106e+02 -3.258550541951e+03 1.065235340334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255558. IVT= 84824 IEndB= 84824 NGot= 4160749568 MDV= 4103082199 LenX= 4103082199 LenY= 4103060442 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749208 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 1.40D+02 4.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 6.86D+01 2.36D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 2.67D-01 8.47D-02. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 2.92D-04 1.77D-03. 54 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 5.50D-08 1.80D-05. 7 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 3.70D-12 3.40D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 1.35D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 315 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.495 3.660 89.116 5.326 6.937 79.286 189.273 24.617 143.766 25.027 14.009 170.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT608.500S 2017-06-20T04:25:11.000+02:00 -18.82419 -18.82310 -18.78153 -18.77900 -18.77778 -10.05132 -10.05020 -9.97743 -9.97157 -9.94444 -9.94436 -9.92354 -9.92287 -1.03051 -1.02873 -0.96937 -0.95042 -0.94817 -0.76664 -0.72435 -0.70558 -0.63230 -0.59092 -0.54699 -0.53497 -0.51155 -0.49613 -0.48016 -0.44580 -0.43411 -0.42913 -0.41583 -0.40447 -0.38213 -0.37869 -0.37017 -0.35995 -0.35746 -0.33950 -0.33668 -0.31582 -0.31227 -0.29010 -0.28653 -0.25455 -0.24459 -0.23759 -0.22188 -0.06947 -0.06157 -0.05355 0.02528 0.02831 0.04227 0.07840 0.09583 0.10494 0.11408 0.11910 0.12577 0.13186 0.13324 0.13986 0.15602 0.17888 0.19632 0.20313 0.21658 0.22571 0.24172 0.24713 0.25384 0.28536 0.28782 0.29577 0.31261 0.31884 0.32478 0.33521 0.35132 0.36097 0.36784 0.38361 0.39487 0.40951 0.41911 0.44213 0.44479 0.45325 0.47338 0.48806 0.49336 0.50464 0.52710 0.55584 0.56605 0.59748 0.60821 0.62190 0.64713 0.66232 0.67132 0.68580 0.73383 0.76169 0.77803 0.78781 0.80875 0.82481 0.83576 0.85084 0.87521 0.89873 0.93055 0.94495 1.00128 1.01036 1.02056 1.04931 1.05982 1.09824 1.11032 1.14266 1.21763 1.24291 1.31285 1.34375 1.49508 1.56882 1.59249 1.68622 1.69979 1.73712 22.29962 22.41416 22.45666 22.54412 22.56886 22.62331 22.65274 22.68386 41.43694 41.45358 41.51347 41.52159 41.53281 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 O O O O O C C C C C C C C H H H H H H H H -0.231773 -0.413320 -0.415285 -0.228481 -0.228849 -0.241134 -0.239478 -0.163290 -0.227367 -0.224781 -0.207697 0.167480 0.168814 0.325252 0.314345 0.272270 0.293667 0.254150 0.257615 0.381567 0.386294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.231773 -0.031753 -0.028991 -0.228481 -0.228849 0.084118 0.074867 0.108981 0.066300 0.029370 0.049918 0.167480 0.168814 0.00000 -9.13307667e-01 -4.65698881e-01 -2.05312046e-02 1.06495429e+02 3.65978637e+00 8.91161152e+01 5.32575780e+00 6.93682666e+00 7.92856581e+01 -5.8765 0.0009 0.0009 0.0011 2.4088 15.4019 30.6007 41.8278 73.5428 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 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