Gaussian 09 GINC-KIMIK2069 CBGUSER 000222369 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 219.55759999999992 0 1 AuxInfo=1/0/N:15,10,11,8,9,14,6,7,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s8;s9s10;s3s4s6;s2s5;s1s13;s3;s8;s9;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15248.inp" -scrdir="/scratch/" chk=000222369.chk nprocshared=4 mem=3GB #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 000222369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 13 14 14 15 15 15 14 7 13 12 15 12 13 7 8 12 9 10 16 11 17 11 18 19 14 20 21 22 23 24 1.7652 1.3894 1.4162 1.3775 1.4547 1.2153 1.1931 1.4091 1.408 1.4743 1.4002 1.3938 1.0951 1.3945 1.0894 1.4029 1.0895 1.0919 1.4981 1.112 1.1216 1.095 1.0945 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 7 7 8 2 2 6 6 6 10 7 7 11 8 8 11 9 9 10 3 3 4 2 2 5 1 1 1 13 13 20 3 3 3 22 22 23 2 3 6 6 6 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 15 15 15 13 15 8 12 12 6 9 9 10 16 16 11 17 17 11 18 18 10 19 19 4 6 6 5 14 14 13 20 21 20 21 21 22 23 24 23 24 24 120.4687 116.2621 117.7602 120.9582 121.2785 120.317 117.0845 122.363 120.5542 118.9481 120.4975 118.4618 119.7659 121.7723 120.3926 119.8628 119.7445 120.4669 119.7111 119.8213 120.7799 110.5398 128.6797 121.62 105.8231 132.5241 108.9805 109.9674 110.0498 112.3129 108.3109 107.1838 109.5541 109.5669 102.3409 110.7938 112.1029 112.1366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 15 15 12 12 12 8 8 12 12 7 7 12 12 7 7 8 8 2 2 6 6 6 6 16 16 7 7 17 17 8 8 18 18 2 2 2 5 5 5 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 7 7 13 13 12 12 15 15 15 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 6 9 5 14 4 6 22 23 24 2 9 2 9 10 16 10 16 3 4 3 4 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 1 20 21 1 20 21 -71.1328 114.3108 -24.3014 157.5363 0.9206 -179.3353 60.4877 -61.2523 179.5954 -174.6078 -0.3465 4.7602 179.0214 0.2928 -179.8311 -179.0731 0.8031 -174.1587 5.5597 5.1869 -175.0948 174.5327 -5.532 0.0963 -179.9684 0.0028 -179.8977 -179.8714 0.2281 0.2131 179.9069 -179.7209 -0.0271 -0.2641 -179.9575 179.6365 -0.0569 150.3066 28.1997 -89.9771 -27.57 -149.6769 92.1464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5724 LenP2D= 19110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.47D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00804 0.00987 0.01604 0.01742 0.01885 0.01989 0.02021 0.02065 0.02082 0.02101 0.02114 0.02126 0.02135 0.03985 0.05427 0.06234 0.06784 0.07444 0.10165 0.10649 0.15012 0.15961 0.15998 0.16001 0.16004 0.16009 0.16038 0.16431 0.16739 0.20519 0.21973 0.22334 0.22648 0.23776 0.24756 0.25015 0.25135 0.25363 0.25643 0.27738 0.28763 0.31513 0.32448 0.33085 0.34229 0.34249 0.34261 0.34355 0.34606 0.34861 0.34876 0.36081 0.38162 0.39781 0.41177 0.42362 0.43692 0.45035 0.45810 0.46213 0.46958 0.51359 0.58930 0.87261 1.04630 RFO step: Lambda=-7.73245887D-08. 1 2 0.00096285 0.00000070 0.00000066 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.51770 2.68873 2.70377 2.63937 2.80036 2.37739 2.33252 2.69242 2.68757 2.81796 2.66003 2.66011 2.06482 2.66553 2.06693 2.67405 2.06837 2.06937 2.86333 2.07476 2.08038 2.08385 2.08402 2.07631 2.07811 2.01435 2.05615 2.12591 2.10074 2.13076 2.03266 2.11788 2.11528 2.06090 2.10700 2.09071 2.07094 2.12152 2.09252 2.09259 2.09808 2.09375 2.08869 2.10073 2.12526 1.94761 2.21027 2.16340 1.85745 2.26234 1.95895 1.88275 1.87621 1.93726 1.88024 1.92782 1.92266 1.92434 1.82694 1.90612 1.94176 1.94113 -1.16291 2.04395 -0.29911 2.84104 0.02049 -3.13081 1.03868 -1.06633 3.12771 -3.08580 -0.01263 0.02615 3.09932 0.00673 -3.14022 -3.10567 0.03056 -3.11619 0.01512 -0.00498 3.12633 3.08448 -0.06125 0.00764 -3.13809 0.00406 -3.14034 -3.13203 0.00676 0.00353 3.13867 -3.13380 0.00135 -0.00931 3.13877 3.13510 0.00000 2.69820 0.58976 -1.52288 -0.44494 -2.55338 1.61716 -0.00005 -0.00006 0.00008 0.00006 -0.00001 0.00009 0.00006 0.00002 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00019 -0.00012 0.00006 0.00007 -0.00004 0.00009 0.00007 0.00002 -0.00004 -0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00007 -0.00005 0.00008 0.00003 -0.00011 0.00010 0.00002 -0.00013 0.00000 -0.00003 0.00003 0.00007 -0.00008 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00003 0.00005 -0.00007 0.00004 0.00003 0.00002 0.00006 0.00002 -0.00007 -0.00010 0.00007 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00058 0.00059 0.00026 0.00024 0.00004 -0.00009 -0.00035 -0.00034 -0.00034 -0.00001 -0.00001 -0.00011 -0.00011 0.00000 0.00003 0.00010 0.00012 -0.00042 -0.00056 -0.00052 -0.00066 0.00001 0.00008 0.00001 0.00008 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00006 -0.00005 -0.00002 -0.00003 -0.00003 -0.00005 0.00014 0.00010 0.00012 0.00012 0.00008 0.00010 -0.00019 -0.00013 0.00018 0.00009 -0.00002 0.00003 0.00001 0.00007 0.00005 -0.00005 0.00002 0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00001 0.00001 -0.00008 0.00007 0.00004 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00002 -0.00025 0.00025 0.00000 -0.00005 0.00003 0.00002 0.00006 0.00010 0.00016 -0.00011 -0.00011 -0.00010 0.00005 -0.00003 0.00004 -0.00003 0.00001 -0.00003 0.00036 0.00034 -0.00051 -0.00031 -0.00008 0.00011 -0.00094 -0.00091 -0.00088 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00032 -0.00012 -0.00031 -0.00011 0.00001 -0.00004 -0.00001 -0.00006 0.00001 0.00000 0.00003 0.00003 0.00003 -0.00002 0.00009 0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00011 0.00002 0.00027 0.00032 0.00023 0.00049 -0.00038 -0.00025 0.00024 0.00016 -0.00006 0.00012 0.00008 0.00009 0.00001 -0.00009 0.00004 0.00000 -0.00003 -0.00006 0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00009 -0.00005 -0.00004 0.00015 0.00003 -0.00018 0.00000 -0.00004 0.00004 0.00011 -0.00008 -0.00004 -0.00004 0.00003 0.00001 0.00002 -0.00004 0.00002 -0.00027 0.00022 0.00005 -0.00012 0.00007 0.00005 0.00008 0.00016 0.00018 -0.00018 -0.00021 -0.00003 0.00006 -0.00001 0.00002 -0.00006 0.00003 -0.00004 0.00094 0.00093 -0.00025 -0.00007 -0.00004 0.00001 -0.00130 -0.00126 -0.00122 -0.00004 -0.00002 -0.00013 -0.00011 0.00002 0.00002 0.00010 0.00010 -0.00074 -0.00068 -0.00082 -0.00077 0.00002 0.00004 0.00000 0.00002 0.00002 0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00005 -0.00001 -0.00006 -0.00002 0.00025 0.00012 0.00040 0.00044 0.00031 0.00058 3.51732 2.68847 2.70400 2.63952 2.80030 2.37751 2.33260 2.69251 2.68757 2.81787 2.66007 2.66011 2.06480 2.66547 2.06696 2.67405 2.06837 2.06936 2.86328 2.07478 2.08039 2.08384 2.08403 2.07631 2.07811 2.01431 2.05624 2.12586 2.10070 2.13091 2.03268 2.11770 2.11527 2.06086 2.10704 2.09082 2.07087 2.12149 2.09248 2.09262 2.09808 2.09377 2.08865 2.10075 2.12498 1.94783 2.21032 2.16328 1.85752 2.26239 1.95904 1.88291 1.87639 1.93709 1.88003 1.92779 1.92272 1.92433 1.82696 1.90607 1.94179 1.94109 -1.16197 2.04488 -0.29936 2.84097 0.02045 -3.13079 1.03738 -1.06758 3.12650 -3.08585 -0.01266 0.02603 3.09922 0.00675 -3.14020 -3.10557 0.03066 -3.11693 0.01443 -0.00580 3.12556 3.08450 -0.06121 0.00764 -3.13808 0.00408 -3.14031 -3.13201 0.00679 0.00357 3.13868 -3.13378 0.00134 -0.00936 3.13876 3.13504 -0.00003 2.69845 0.58988 -1.52248 -0.44450 -2.55307 1.61775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000021 0.004096 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.772535e-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 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 13 14 14 15 15 15 14 7 13 12 15 12 13 7 8 12 9 10 16 11 17 11 18 19 14 20 21 22 23 24 1.8615 1.4228 1.4308 1.3967 1.4819 1.2581 1.2343 1.4248 1.4222 1.4912 1.4076 1.4077 1.0927 1.4105 1.0938 1.415 1.0945 1.0951 1.5152 1.0979 1.1009 1.1027 1.1028 1.0987 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 7 7 8 2 2 6 6 6 10 7 7 11 8 8 11 9 9 10 3 3 4 2 2 5 1 1 1 13 13 20 3 3 3 22 22 23 2 3 6 6 6 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 15 15 15 13 15 8 12 12 6 9 9 10 16 16 11 17 17 11 18 18 10 19 19 4 6 6 5 14 14 13 20 21 20 21 21 22 23 24 23 24 24 119.0668 115.4137 117.8089 121.8059 120.3633 122.0835 116.4626 121.3455 121.1965 118.0807 120.7221 119.7888 118.6564 121.5544 119.8924 119.8965 120.2108 119.9632 119.6729 120.3629 121.7683 111.5899 126.6392 123.9536 106.4239 129.6224 112.2398 107.8738 107.4989 110.9971 107.7296 110.4559 110.1605 110.2564 104.676 109.2128 111.2545 111.2183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 15 15 12 12 12 8 8 12 12 7 7 12 12 7 7 8 8 2 2 6 6 6 6 16 16 7 7 17 17 8 8 18 18 2 2 2 5 5 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 7 7 13 13 12 12 15 15 15 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 6 9 5 14 4 6 22 23 24 2 9 2 9 10 16 10 16 3 4 3 4 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 1 20 21 1 20 -66.63 117.1097 -17.1378 162.7798 1.174 -179.3821 59.512 -61.096 179.2049 -176.8034 -0.7237 1.4985 177.5782 0.3858 -179.9213 -177.9417 1.7511 -178.5447 0.866 -0.2854 179.1253 176.7279 -3.5096 0.4379 -179.7996 0.2327 -179.928 -179.452 0.3872 0.2021 179.8327 -179.5533 0.0773 -0.5334 179.8385 179.6278 -0.0002 154.5954 33.7908 -87.2545 -25.4933 -146.298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.55759999999992 AuxInfo=1/0/N:15,10,11,8,9,14,6,7,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s8;s9s10;s3s4s6;s2s5;s1s13;s3;s8;s9;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.825965 0.000000 6.627126 4.221604 0.000000 4.434239 2.737251 2.255613 0.000000 3.040426 2.280533 4.690424 3.118229 0.000000 5.744113 2.427399 2.344336 2.426946 3.361302 0.000000 5.061624 1.389381 3.663363 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22406 0.97372 1.01205 1.08430 0.91801 1.78642 1.80336 1.79887 0.22853 0.22732 0.22752 0.71728 0.93082 0.87570 0.60750 0.96380 0.86018 1.13227 0.85938 0.94031 0.89617 1.00486 1.26706 1.19316 0.18019 0.43899 0.39277 1.13233 0.85934 0.94715 0.88166 1.19269 0.99310 1.25820 0.37898 0.16820 0.47042 1.13241 0.85923 0.96725 0.85101 1.10023 1.28665 1.03418 0.22428 0.41189 0.37676 1.13247 0.85915 0.98031 0.82635 1.24121 1.07121 1.09549 0.38390 0.35414 0.18550 1.17424 0.81385 0.75165 0.43928 0.92300 0.88922 0.83762 -0.11084 -0.02612 0.21095 1.17440 0.81383 0.77493 0.31488 0.77109 0.96553 0.81166 -0.02964 -0.05933 0.15874 1.17439 0.81397 0.75609 0.56136 0.91198 0.95501 0.74792 0.10617 0.06839 0.21269 1.17434 0.81406 0.75488 0.53046 0.92992 0.92288 0.78647 0.09980 0.12005 0.23112 1.17436 0.81413 0.75409 0.52223 0.93566 0.91637 0.77649 0.14834 -0.03819 0.22988 1.17442 0.81411 0.76071 0.51263 0.91154 0.94938 0.74913 -0.01389 0.12313 0.21150 1.17450 0.81380 0.80374 0.19614 0.83879 0.90511 0.75291 0.07924 0.06590 0.15983 1.17462 0.81386 0.81354 0.18198 0.83171 0.75167 0.86890 0.08125 0.10676 0.06640 1.17425 0.81414 0.72662 0.83190 0.77275 0.98469 0.92017 0.06202 0.27258 0.17313 1.17434 0.81429 0.75434 0.66441 0.97892 0.68216 0.98521 0.18831 0.06081 0.19808 0.51020 0.21161 0.51216 0.22462 0.51724 0.24350 0.51646 0.24385 0.49966 0.20899 0.49057 0.18595 0.51274 0.24233 0.51340 0.24611 0.51482 0.25102 -4.2548 -0.6332 -1.8028 4.6642 -96.6611 -75.0476 -97.0956 -0.4499 -8.1826 -1.5412 -7.0597 14.5538 -7.4941 -0.4499 -8.1826 -1.5412 -183.6075 -16.7493 -27.0677 -64.1477 7.9734 -14.3090 -36.1454 -10.1416 -4.6804 -2.5205 -3465.9877 -1384.5481 -236.4470 39.2123 -22.4615 92.0517 -8.3641 26.1708 6.2835 -779.7258 -600.6601 -324.8143 9.7584 2.5158 25.5468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.55759999999992 AuxInfo=1/0/N:15,10,11,8,9,14,6,7,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s8;s9s10;s3s4s6;s2s5;s1s13;s3;s8;s9;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.001381 0.000000 6.809144 4.344575 0.000000 4.643015 2.791437 2.320273 0.000000 3.155448 2.354435 4.547422 3.080555 0.000000 5.920917 2.491556 2.388966 2.458761 3.309411 0.000000 5.244256 1.422812 3.727259 2.999701 2.839960 1.424768 0.000000 7.271050 3.761941 2.724968 3.710643 4.454705 1.422198 2.437879 0.000000 6.125565 2.406399 4.854926 4.404189 3.748131 2.469403 1.407630 2.821099 0.000000 7.933503 4.236772 4.131482 4.916645 5.081989 2.465389 2.816596 1.407671 2.446574 0.000000 7.434345 3.708802 5.016558 5.195892 4.790071 2.849577 2.438003 2.443222 1.410537 1.415046 0.000000 5.595053 2.967246 1.396693 1.258061 3.382066 1.491198 2.548168 2.527914 3.841406 3.826439 4.340195 0.000000 2.809990 1.430771 4.561707 2.702602 1.234315 3.176067 2.459578 4.501811 3.481979 5.134657 4.721615 3.219923 0.000000 1.861486 2.359848 5.417624 3.190918 2.490943 4.374877 3.690044 5.774186 4.700546 6.470771 6.019887 4.104372 1.515208 0.000000 7.057267 5.302974 1.481889 2.708492 5.268779 3.753551 4.973443 4.206043 6.210607 5.611753 6.478084 2.433765 5.274057 5.834740 0.000000 7.932050 4.646153 2.317875 3.967808 5.126896 2.163216 3.422519 1.092657 3.913660 2.178759 3.438994 2.709790 5.253168 6.467212 3.709901 0.000000 5.958736 2.586197 5.828536 5.063617 3.986121 3.447357 2.157415 3.914578 1.093774 3.448334 2.191046 4.704228 3.611846 4.662472 7.122943 5.007012 0.000000 8.998495 5.331128 4.750066 5.859651 6.081633 3.453196 3.911122 2.171513 3.439491 1.094536 2.181523 4.698292 6.207114 7.557992 6.194279 2.511463 4.358564 0.000000 8.204067 4.577107 6.080816 6.273618 5.643756 3.944629 3.428587 3.437714 2.172118 2.183585 1.095061 5.435193 5.592504 6.862188 7.550626 4.349089 2.525099 2.519324 0.000000 2.434152 2.438567 6.039304 3.857095 3.292907 4.760316 3.860928 6.124729 4.673819 6.672472 6.055029 4.683193 2.166440 1.097917 6.546375 6.907027 4.448515 7.766233 6.805643 0.000000 2.430942 2.816055 4.953346 2.634903 3.008805 4.378178 4.008568 5.798183 5.205350 6.685472 6.436496 3.757459 2.126913 1.100891 5.140185 6.344363 5.342178 7.751805 7.366543 1.806162 0.000000 6.504802 5.349035 2.130353 2.686886 4.866551 4.095203 5.184775 4.709688 6.477744 6.100880 6.866842 2.719579 5.022932 5.527237 1.102726 4.320638 7.325088 6.743977 7.947304 6.372202 4.831581 0.000000 7.018724 5.337689 2.131627 2.694851 5.622077 4.110431 5.192994 4.718673 6.474209 6.099163 6.859051 2.732590 5.394713 5.709518 1.102818 4.334461 7.319383 6.740576 7.934777 6.317655 4.886537 1.797943 0.000000 8.119316 6.261464 2.056267 3.775132 6.197592 4.444451 5.772572 4.583011 6.907678 5.945014 6.981488 3.312197 6.286657 6.917955 1.098736 3.851040 7.884344 6.354198 8.014089 7.625538 6.238448 1.817050 1.816732 0.000000 0.7310902 0.3509788 0.2520765 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5706 LenP2D= 18966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.85D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1146.19954374938 -1146.10225468281 0.097289066568 -1146.36882523083 -0.266570548023 -1146.41028460783 -0.041459376996 -1146.47150778919 -0.061223181360 -1146.47419441166 -0.002686622467 -1146.47438951543 -0.000195103772 -1146.47444542547 -0.000055910036 -1146.47445418681 -0.000008761348 -1146.47457829477 -0.000124107953 -1146.47457758832 0.000000706450 -1146.47457860836 -0.000001020042 -1146.47457860085 0.000000007507 -1146.47457866012 -0.000000059269 -1146.47457866273 -0.000000002607 -1146.47457866281 -0.000000000082 -1146.47457866281 0.000000000001 -1146.47457866283 -0.000000000025 -1146.47457866 18 1.142968425849e+03 -4.865199702036e+03 1.493058461383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67398471e+00 -2.49101698e-01 -7.09263838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.041884023 -0.000684476 0.015048423 0.006789830 0.001146795 -0.018934699 -0.017762989 0.005210391 0.002683362 0.061368242 -0.016272581 -0.010253842 0.002491107 0.002869711 0.069325176 0.000837280 0.001987989 0.001413741 -0.000697010 0.005920225 -0.001431665 -0.008368468 -0.009320905 0.003321334 0.003249254 0.000525769 -0.000721768 -0.009929381 0.002589668 0.002576594 -0.005726191 0.011865227 0.000951751 -0.047986170 0.013965711 0.007829551 -0.007024501 -0.002350451 -0.061045775 -0.019465625 -0.015295302 -0.023524007 -0.005703510 -0.002627776 0.001468337 0.001743937 0.000915177 -0.000653876 0.002391369 0.000959494 -0.001036245 -0.003415310 0.000484489 0.000781725 -0.000778566 0.002331006 0.000053430 -0.002744530 -0.000111492 0.009183168 0.001589757 0.012132269 0.003878861 0.003836866 -0.004472064 0.002401212 0.002909738 -0.004821223 -0.003434280 0.000510850 -0.006947650 0.000119491 0.069325176 0.016737941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1146.48980820999 -1146.48997697182 -0.000168761829 -1146.48997745110 -0.000000479281 -1146.48997651214 0.000000938963 -1146.49006348624 -0.000086974099 -1146.49006343913 0.000000047110 -1146.49006361913 -0.000000180007 -1146.49006370015 -0.000000081011 -1146.49006373496 -0.000000034814 -1146.49006373696 -0.000000002001 -1146.49006373705 -0.000000000088 -1146.49006373702 0.000000000026 -1146.49006373704 -0.000000000019 -1146.49006374 13 1.142053954579e+03 -4.824185209958e+03 1.473169805834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22403 0.97408 1.01215 1.08657 0.92296 1.78611 1.80347 1.79762 0.22899 0.22759 0.22796 0.70779 0.92898 0.85569 0.65393 0.98059 0.85928 1.13235 0.85931 0.94574 0.90777 0.99385 1.25572 1.18239 0.20052 0.43417 0.39092 1.13239 0.85929 0.95024 0.89499 1.18007 0.98575 1.25130 0.38335 0.18612 0.46498 1.13251 0.85916 0.97133 0.86954 1.06649 1.28506 1.03017 0.24821 0.42371 0.38050 1.13256 0.85909 0.98302 0.85005 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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 Cl O O O O C C C C C C C C C C H H H H H H H H H -0.021647 -0.302736 -0.288498 -0.266666 -0.163165 0.128731 0.293954 -0.310743 -0.348621 -0.230415 -0.197190 0.214112 0.328725 -0.690743 -0.498576 0.279184 0.259137 0.237978 0.239450 0.288452 0.322081 0.248920 0.243089 0.235185 0.00000 -1.74105052e+00 -3.32151168e-02 -7.24900365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4253 -0.0844 -1.8425 4.7943 -96.1226 -73.8750 -97.9145 0.7854 -8.7520 -1.7174 -6.8186 15.4290 -8.6104 0.7854 -8.7520 -1.7174 -187.1334 -15.2508 -27.9758 -67.4325 13.5028 -16.7432 -36.4589 -6.4694 -3.1563 -2.7762 -3639.4261 -1382.3402 -256.3628 50.8848 -50.6668 110.6725 -3.0712 14.7873 22.6899 -806.4480 -625.7138 -332.6962 14.8275 -3.9417 32.3906 0 -1146.4900637 5.119E-9 3.917E-5 -5.0694737,11.4711164,-6.4016427,0.5839023,-6.5068777,-1.2768386 C01 [X(C10H9Cl1O4)] -1.7410505 -0.0332151 -0.7249004 @ -0.000040627 0.000006402 -0.000030433 -0.000114168 0.000048707 -0.000027394 -0.000020462 -0.000085680 -0.000003934 0.000078331 -0.000054199 -0.000014223 -0.000017991 0.000012776 0.000056810 -0.000003111 -0.000030354 0.000004851 0.000110679 0.000003231 -0.000028868 -0.000014037 -0.000013332 0.000009274 -0.000048459 -0.000014974 0.000016581 -0.000002448 0.000007745 0.000001769 0.000007912 -0.000007704 -0.000001163 -0.000072592 0.000164006 0.000017123 0.000080835 -0.000066621 -0.000053473 0.000061612 -0.000003397 0.000042648 0.000001382 0.000006986 0.000017126 0.000009112 0.000003394 0.000000105 -0.000000190 0.000005043 -0.000002654 0.000002850 -0.000000830 0.000006287 0.000001724 -0.000001317 0.000001821 -0.000011764 0.000010442 -0.000005218 -0.000018364 0.000008714 -0.000002689 0.000006249 -0.000000573 -0.000011252 -0.000001329 -0.000000037 0.000004013 0.000004853 0.000001571 0.000002896 219.55759999999992 AuxInfo=1/0/N:15,10,11,8,9,14,6,7,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s8;s9s10;s3s4s6;s2s5;s1s13;s3;s8;s9;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000222369 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.55759999999992 0 1 AuxInfo=1/0/N:15,10,11,8,9,14,6,7,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s8;s9s10;s3s4s6;s2s5;s1s13;s3;s8;s9;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15931.inp" -scrdir="/scratch/" chk=000222369-Freq.chk nprocshared=4 mem=3GB #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 000222369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000200 0.000048 0.111049 0.020448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.979637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1062.4713823694 176 408 176 59 59 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 24 24 24 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 0 219.55759999999992 AuxInfo=1/0/N:15,10,11,8,9,14,6,7,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s8;s9s10;s3s4s6;s2s5;s1s13;s3;s8;s9;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.001381 0.000000 6.809144 4.344575 0.000000 4.643014 2.791436 2.320274 0.000000 3.155448 2.354434 4.547422 3.080556 0.000000 5.920916 2.491555 2.388966 2.458761 3.309410 0.000000 5.244256 1.422812 3.727260 2.999702 2.839959 1.424768 0.000000 7.271050 3.761941 2.724967 3.710643 4.454705 1.422199 2.437879 0.000000 6.125565 2.406400 4.854926 4.404189 3.748131 2.469403 1.407630 2.821099 0.000000 7.933503 4.236772 4.131482 4.916645 5.081989 2.465389 2.816596 1.407671 2.446574 0.000000 7.434344 3.708802 5.016558 5.195892 4.790071 2.849577 2.438003 2.443221 1.410537 1.415046 0.000000 5.595053 2.967246 1.396693 1.258061 3.382066 1.491198 2.548169 2.527914 3.841407 3.826439 4.340195 0.000000 2.809989 1.430771 4.561708 2.702603 1.234315 3.176067 2.459578 4.501812 3.481979 5.134658 4.721615 3.219924 0.000000 1.861485 2.359848 5.417624 3.190918 2.490943 4.374877 3.690044 5.774187 4.700547 6.470772 6.019887 4.104372 1.515209 0.000000 7.057267 5.302974 1.481890 2.708492 5.268780 3.753552 4.973443 4.206044 6.210608 5.611754 6.478085 2.433765 5.274057 5.834740 0.000000 7.932049 4.646152 2.317875 3.967808 5.126896 2.163216 3.422519 1.092657 3.913660 2.178759 3.438993 2.709790 5.253168 6.467212 3.709901 0.000000 5.958736 2.586197 5.828536 5.063617 3.986121 3.447356 2.157414 3.914579 1.093774 3.448335 2.191046 4.704228 3.611846 4.662472 7.122943 5.007011 0.000000 8.998495 5.331128 4.750066 5.859651 6.081633 3.453196 3.911121 2.171513 3.439491 1.094535 2.181522 4.698292 6.207114 7.557992 6.194280 2.511464 4.358564 0.000000 8.204067 4.577108 6.080816 6.273618 5.643756 3.944630 3.428587 3.437714 2.172118 2.183586 1.095062 5.435194 5.592504 6.862188 7.550627 4.349089 2.525099 2.519324 0.000000 2.434152 2.438567 6.039304 3.857095 3.292907 4.760315 3.860928 6.124729 4.673819 6.672472 6.055028 4.683193 2.166440 1.097917 6.546375 6.907026 4.448515 7.766232 6.805644 0.000000 2.430942 2.816055 4.953346 2.634903 3.008805 4.378178 4.008568 5.798183 5.205350 6.685472 6.436496 3.757459 2.126914 1.100891 5.140185 6.344363 5.342178 7.751805 7.366543 1.806162 0.000000 6.504801 5.349034 2.130353 2.686886 4.866552 4.095203 5.184775 4.709689 6.477745 6.100880 6.866843 2.719579 5.022933 5.527237 1.102726 4.320638 7.325088 6.743978 7.947304 6.372202 4.831581 0.000000 7.018723 5.337688 2.131627 2.694850 5.622077 4.110431 5.192995 4.718673 6.474210 6.099163 6.859051 2.732590 5.394714 5.709518 1.102817 4.334461 7.319383 6.740576 7.934777 6.317654 4.886536 1.797943 0.000000 8.119315 6.261463 2.056267 3.775132 6.197592 4.444451 5.772572 4.583011 6.907678 5.945013 6.981488 3.312197 6.286658 6.917955 1.098736 3.851040 7.884343 6.354198 8.014089 7.625538 6.238448 1.817050 1.816733 0.000000 C10H9ClO4 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 0 219.55759999999992 AuxInfo=1/0/N:15,10,11,8,9,14,6,7,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s8;s9s10;s3s4s6;s2s5;s1s13;s3;s8;s9;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7310901 0.3509788 0.2520765 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= 6328 NPrTT= 32219 LenC2= 5706 LenP2D= 18966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.85D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1146.20877478228 -1146.01968522541 0.189089556874 -1146.37029169901 -0.350606473604 -1146.38673440207 -0.016442703053 -1146.48456685731 -0.097832455248 -1146.48942313706 -0.004856279743 -1146.48982988520 -0.000406748145 -1146.48995216709 -0.000122281887 -1146.48997764988 -0.000025482787 -1146.48998077683 -0.000003126953 -1146.49009118378 -0.000110406956 -1146.49009133794 -0.000000154151 -1146.49009132477 0.000000013167 -1146.49009142796 -0.000000103193 -1146.49009144542 -0.000000017462 -1146.49009144628 -0.000000000853 -1146.49009144636 -0.000000000083 -1146.49009144636 0.000000000000 -1146.49009144636 -0.000000000003 -1146.49009145 19 1.142053763565e+03 -4.824184896971e+03 1.473169659590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 2.92D+02 8.54D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 1.46D+02 3.02D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 5.10D-01 1.06D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 3.16D-04 1.87D-03. 60 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 6.41D-08 2.27D-05. 11 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 5.45D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 1.48D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 362 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.928 -12.062 147.278 5.780 2.331 76.306 299.400 -22.075 261.792 22.861 10.384 149.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1061.100S 2017-11-30T20:32:13.000+01:00 -100.69382 -18.82461 -18.81958 -18.78022 -18.77337 -10.05169 -10.04567 -9.99546 -9.96901 -9.95980 -9.94975 -9.93594 -9.93264 -9.93129 -9.92878 -9.17240 -6.99890 -6.98412 -6.98392 -1.02973 -1.02004 -0.96031 -0.94163 -0.80662 -0.78057 -0.72543 -0.71124 -0.66980 -0.65974 -0.59886 -0.57943 -0.54826 -0.51360 -0.48766 -0.46503 -0.45030 -0.44186 -0.44033 -0.43411 -0.42094 -0.41487 -0.40302 -0.38692 -0.38177 -0.37823 -0.36367 -0.35893 -0.34815 -0.33839 -0.32928 -0.31518 -0.28745 -0.26904 -0.25986 -0.25506 -0.25374 -0.25133 -0.24178 -0.23557 -0.10252 -0.06928 -0.05625 -0.02267 -0.01234 0.03089 0.06777 0.08334 0.08645 0.09828 0.11408 0.11927 0.12283 0.14362 0.14902 0.15212 0.15805 0.16495 0.17946 0.18091 0.19585 0.20049 0.21454 0.22673 0.23382 0.24660 0.25424 0.25913 0.26725 0.27479 0.27617 0.28592 0.29469 0.30205 0.32057 0.33147 0.33982 0.34808 0.35590 0.36002 0.36093 0.37484 0.38379 0.40434 0.41217 0.42457 0.43075 0.43505 0.44968 0.47316 0.49702 0.50595 0.51135 0.52794 0.58472 0.59291 0.60386 0.60987 0.62222 0.65275 0.66226 0.66672 0.67652 0.70113 0.72599 0.73863 0.74823 0.77166 0.77727 0.80687 0.82833 0.85081 0.86411 0.88934 0.89265 0.90970 0.92009 0.93610 0.96482 0.98693 1.02325 1.03367 1.04273 1.04536 1.07281 1.11350 1.12833 1.14761 1.18156 1.21122 1.21600 1.26432 1.30845 1.45462 1.65658 1.67795 1.73279 1.78910 5.89796 5.90535 5.91639 8.65738 22.25222 22.37127 22.48118 22.49798 22.54690 22.55917 22.57173 22.64834 22.65629 22.75172 41.49275 41.52107 41.53190 41.56889 217.53132 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 Cl O O O O C C C C C C C C C C H H H H H H H H H -0.021628 -0.302733 -0.288495 -0.266692 -0.163154 0.128595 0.293903 -0.310694 -0.348588 -0.230384 -0.197216 0.214183 0.328760 -0.690776 -0.498561 0.279192 0.259129 0.237978 0.239463 0.288459 0.322089 0.248909 0.243082 0.235179 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 Cl O O O O C C C C C C C C C C -0.021628 -0.302733 -0.288495 -0.266692 -0.163154 0.128595 0.293903 -0.031502 -0.089459 0.007595 0.042248 0.214183 0.328760 -0.080229 0.228608 0.00000 1.72306563e+00 1.01828787e-01 -7.60550718e-01 1.65927923e+02 -1.20621463e+01 1.47277527e+02 5.77980012e+00 2.33111213e+00 7.63064560e+01 -0.0021 -0.0020 -0.0012 4.4297 6.0253 9.0682 25.0488 38.8299 63.7082 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 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