Gaussian 09 GINC-KIMIK2021 CBGUSER 000238503 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:11,10,6,7,9,5,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,10.1,11.1/rA:27O1O1CC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s2s3;s5;s8;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10031.inp" -scrdir="/scratch/" chk=000238503.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238503 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 4 8 4 6 7 8 5 9 12 13 14 15 16 17 18 19 10 11 20 21 22 23 24 25 26 27 1.2086 1.2087 1.5496 1.5308 1.5311 1.5471 1.5098 1.5343 1.1119 1.1096 1.099 1.0988 1.0946 1.0987 1.0946 1.099 1.4988 1.5247 1.1081 1.1107 1.0983 1.1006 1.1005 1.0961 1.0962 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 6 6 7 1 1 3 4 4 4 9 9 12 3 3 3 14 14 15 3 3 3 17 17 18 2 2 3 5 5 5 11 11 20 8 8 8 22 22 23 9 9 9 25 25 26 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 3 5 5 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 10 10 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 109.8008 109.9018 107.613 110.0457 109.9722 109.47 120.9066 123.0135 116.0767 111.8756 108.6584 111.2357 109.7932 110.2143 104.8088 110.798 111.9191 111.9379 105.7662 107.4001 108.7303 110.8115 111.9339 111.7493 107.5219 105.91 108.6422 121.4103 122.0686 116.5157 111.7036 109.6954 109.4218 110.1124 110.3126 105.4017 113.3622 111.1283 110.7966 107.9335 106.7956 106.4884 111.8378 111.8598 110.9819 107.4302 107.2064 107.2727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 6 6 7 7 1 1 1 3 3 3 4 4 4 12 12 12 13 13 13 2 2 2 3 3 3 5 5 5 20 20 20 21 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 1 5 1 5 1 5 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 10 2 10 2 10 9 12 13 9 12 13 11 20 21 11 20 21 11 20 21 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 128.3855 -52.2407 7.2012 -173.425 -111.9327 67.4411 -171.2878 70.9284 -51.4306 -50.1901 -167.9739 69.6671 70.4814 -47.3024 -169.6615 69.7971 -170.1847 -48.0669 -51.2401 68.7781 -169.1041 -172.2133 -52.1951 69.9227 -113.2584 65.9109 6.3145 -174.5163 127.3322 -53.4986 19.8837 -101.4968 143.628 -159.4755 79.1439 -35.7312 -175.7776 61.8396 -53.3313 -55.0545 -177.4372 67.3919 59.9057 -62.4771 -177.648 142.7467 20.977 -97.2033 -36.4166 -158.1863 83.6334 61.2163 -59.3455 -179.114 -176.64 62.7981 -56.9703 -60.7186 178.7195 58.9511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4667 LenP2D= 16156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.27D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00115 0.00233 0.00316 0.00373 0.00440 0.00528 0.00586 0.02761 0.02830 0.03567 0.03886 0.04660 0.04823 0.05118 0.05414 0.05433 0.05496 0.05527 0.05554 0.05686 0.05729 0.07102 0.07339 0.07924 0.08278 0.09788 0.12185 0.13120 0.13675 0.15428 0.15904 0.15978 0.15999 0.16005 0.16006 0.16013 0.16050 0.16094 0.16203 0.16355 0.16795 0.17009 0.21864 0.22191 0.23306 0.25292 0.26052 0.26242 0.27360 0.28486 0.29104 0.29301 0.29854 0.30256 0.31911 0.32338 0.32536 0.32599 0.32755 0.32914 0.33584 0.33674 0.33807 0.33822 0.33865 0.33942 0.33980 0.34073 0.34117 0.34243 0.34317 0.34618 0.77621 1.00563 RFO step: Lambda=-3.96738322D-08. 1 2 0.00092177 0.00000092 0.00000039 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.38111 2.38005 2.96722 2.92587 2.92852 2.96334 2.88359 2.91249 2.09877 2.09772 2.08732 2.08017 2.08812 2.08754 2.08831 2.08017 2.87343 2.91580 2.09125 2.08929 2.08848 2.08034 2.09027 2.09136 2.09084 2.08821 1.95224 1.91368 1.81024 1.92909 1.91616 1.93964 2.09830 2.12808 2.05585 1.98778 1.88784 1.89275 1.92014 1.93861 1.82930 1.91049 1.95589 1.93010 1.86939 1.88574 1.90998 1.91226 1.93036 1.95152 1.88474 1.87299 1.90992 2.10458 2.12386 2.05415 1.95452 1.90561 1.90640 1.92167 1.92608 1.84631 1.93611 1.91318 1.92431 1.92627 1.86335 1.89982 1.94204 1.94296 1.93812 1.87894 1.87910 1.87977 2.57471 -0.61286 0.42828 -2.75929 -1.64455 1.45106 -3.08491 1.12693 -1.00926 -0.94725 -3.01859 1.12841 1.19858 -0.87275 -3.00894 1.21464 -2.99285 -0.85961 -0.94541 1.13028 -3.01967 -3.07753 -1.00184 1.13140 -1.71231 1.39276 0.37640 -2.80172 2.51600 -0.66212 0.13560 -2.00485 2.30359 -2.95918 1.18356 -0.79119 -3.11711 1.03322 -0.97809 -0.99446 -3.12732 1.14455 1.02298 -1.10988 -3.12120 2.30052 0.16886 -1.92227 -0.80412 -2.93578 1.25627 1.06151 -1.03444 -3.12879 -3.09801 1.08923 -1.00513 -1.06627 3.12097 1.02661 -0.00004 0.00002 0.00006 -0.00001 -0.00003 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00002 0.00034 0.00000 -0.00014 0.00013 0.00004 0.00004 0.00002 -0.00003 0.00005 0.00004 0.00005 0.00003 0.00004 0.00005 -0.00001 -0.00005 0.00004 0.00000 0.00007 0.00004 0.00000 0.00005 0.00004 0.00003 -0.00016 -0.00003 -0.00007 0.00008 -0.00006 0.00024 0.00007 0.00013 -0.00019 0.00001 -0.00014 0.00007 -0.00006 0.00008 0.00005 0.00003 0.00003 0.00008 0.00000 -0.00004 -0.00010 0.00004 0.00006 0.00011 0.00002 -0.00013 -0.00011 0.00001 0.00010 -0.00011 0.00002 -0.00004 -0.00001 -0.00003 0.00005 0.00001 -0.00013 0.00012 0.00017 -0.00018 -0.00008 0.00010 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00159 -0.00132 -0.00156 -0.00128 -0.00178 -0.00151 0.00026 0.00023 0.00029 0.00017 0.00013 0.00019 0.00048 0.00045 0.00051 0.00000 0.00007 0.00006 0.00017 0.00025 0.00023 0.00003 0.00010 0.00009 0.00086 0.00100 0.00060 0.00074 0.00082 0.00096 0.00095 0.00113 0.00111 0.00068 0.00085 0.00083 0.00041 0.00047 0.00049 0.00019 0.00025 0.00026 0.00026 0.00032 0.00033 -0.00187 -0.00164 -0.00195 -0.00201 -0.00178 -0.00209 0.00015 0.00014 0.00014 0.00009 0.00008 0.00008 0.00011 0.00010 0.00010 -0.00001 0.00003 0.00005 -0.00001 -0.00008 0.00006 0.00006 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00012 -0.00010 0.00010 0.00010 0.00008 -0.00012 0.00011 0.00001 -0.00001 -0.00005 0.00003 -0.00002 0.00002 0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00004 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00012 -0.00002 -0.00011 -0.00001 -0.00009 0.00000 -0.00020 -0.00021 -0.00020 -0.00033 -0.00034 -0.00033 -0.00011 -0.00011 -0.00010 -0.00001 -0.00001 -0.00003 0.00009 0.00009 0.00008 -0.00016 -0.00015 -0.00017 0.00032 0.00019 0.00024 0.00011 0.00048 0.00035 0.00054 0.00061 0.00058 0.00045 0.00052 0.00049 0.00013 0.00013 0.00013 0.00004 0.00004 0.00004 0.00008 0.00008 0.00008 0.00005 0.00004 0.00004 0.00018 0.00017 0.00017 -0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00010 0.00001 0.00039 -0.00001 -0.00022 0.00019 0.00010 0.00006 0.00002 -0.00005 0.00004 0.00003 0.00005 0.00003 0.00003 0.00006 0.00000 -0.00003 0.00003 -0.00001 0.00006 0.00002 -0.00001 0.00004 0.00003 0.00003 -0.00023 -0.00015 -0.00017 0.00017 0.00003 0.00032 -0.00005 0.00024 -0.00018 -0.00001 -0.00020 0.00010 -0.00007 0.00010 0.00008 0.00004 0.00004 0.00009 -0.00001 -0.00005 -0.00012 0.00006 0.00007 0.00012 0.00000 -0.00013 -0.00013 0.00000 0.00008 -0.00008 0.00004 -0.00004 -0.00004 -0.00004 0.00005 0.00003 -0.00016 0.00012 0.00013 -0.00015 -0.00005 0.00012 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00171 -0.00134 -0.00167 -0.00130 -0.00188 -0.00151 0.00006 0.00002 0.00008 -0.00017 -0.00021 -0.00015 0.00038 0.00034 0.00040 -0.00002 0.00006 0.00003 0.00026 0.00034 0.00031 -0.00013 -0.00005 -0.00008 0.00118 0.00119 0.00084 0.00085 0.00130 0.00131 0.00150 0.00174 0.00169 0.00113 0.00137 0.00132 0.00055 0.00060 0.00061 0.00023 0.00029 0.00030 0.00035 0.00040 0.00041 -0.00182 -0.00161 -0.00191 -0.00184 -0.00162 -0.00192 0.00010 0.00011 0.00010 0.00004 0.00005 0.00005 0.00008 0.00009 0.00009 2.38101 2.38006 2.96761 2.92585 2.92830 2.96353 2.88369 2.91255 2.09879 2.09767 2.08736 2.08020 2.08816 2.08757 2.08835 2.08023 2.87343 2.91576 2.09128 2.08928 2.08854 2.08036 2.09026 2.09139 2.09087 2.08824 1.95201 1.91353 1.81007 1.92926 1.91620 1.93996 2.09825 2.12832 2.05567 1.98778 1.88764 1.89284 1.92006 1.93871 1.82938 1.91053 1.95593 1.93019 1.86938 1.88569 1.90986 1.91232 1.93043 1.95164 1.88474 1.87286 1.90979 2.10458 2.12394 2.05406 1.95457 1.90556 1.90636 1.92162 1.92614 1.84634 1.93595 1.91330 1.92444 1.92612 1.86330 1.89994 1.94204 1.94299 1.93814 1.87892 1.87909 1.87975 2.57300 -0.61420 0.42661 -2.76059 -1.64643 1.44955 -3.08485 1.12695 -1.00917 -0.94742 -3.01880 1.12826 1.19896 -0.87242 -3.00854 1.21462 -2.99279 -0.85958 -0.94516 1.13061 -3.01936 -3.07766 -1.00189 1.13132 -1.71113 1.39395 0.37724 -2.80087 2.51730 -0.66081 0.13709 -2.00311 2.30529 -2.95806 1.18493 -0.78986 -3.11656 1.03382 -0.97748 -0.99423 -3.12703 1.14485 1.02332 -1.10948 -3.12078 2.29869 0.16725 -1.92418 -0.80596 -2.93740 1.25435 1.06161 -1.03433 -3.12869 -3.09797 1.08928 -1.00508 -1.06619 3.12106 1.02670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.005234 0.000922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.923105e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 4 8 4 6 7 8 5 9 12 13 14 15 16 17 18 19 10 11 20 21 22 23 24 25 26 27 1.26 1.2595 1.5702 1.5483 1.5497 1.5681 1.5259 1.5412 1.1106 1.1101 1.1046 1.1008 1.105 1.1047 1.1051 1.1008 1.5206 1.543 1.1066 1.1056 1.1052 1.1009 1.1061 1.1067 1.1064 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 6 6 7 1 1 3 4 4 4 9 9 12 3 3 3 14 14 15 3 3 3 17 17 18 2 2 3 5 5 5 11 11 20 8 8 8 22 22 23 9 9 9 25 25 26 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 3 5 5 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 10 10 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 111.855 109.6459 103.7189 110.5287 109.7881 111.133 120.2236 121.9302 117.7917 113.8916 108.1654 108.4463 110.0157 111.0743 104.8109 109.4632 112.0643 110.5867 107.1079 108.0449 109.4339 109.5643 110.6015 111.8141 107.9878 107.3146 109.4302 120.5836 121.6883 117.6939 111.986 109.1833 109.2287 110.1033 110.3564 105.7859 110.931 109.6173 110.2549 110.3673 106.7623 108.8519 111.2704 111.3232 111.0462 107.6556 107.6644 107.7031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 6 6 7 7 1 1 1 3 3 3 4 4 4 12 12 12 13 13 13 2 2 2 3 3 3 5 5 5 20 20 20 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 1 5 1 5 1 5 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 10 2 10 2 10 9 12 13 9 12 13 11 20 21 11 20 21 11 20 21 22 23 24 22 23 24 25 26 27 25 26 27 25 26 147.5201 -35.1143 24.5387 -158.0958 -94.2257 83.1398 -176.7526 64.5685 -57.8261 -54.2734 -172.9523 64.653 68.6737 -50.0051 -172.3998 69.5939 -171.4777 -49.2522 -54.1682 64.7601 -173.0143 -176.3294 -57.401 64.8245 -98.1082 79.799 21.5662 -160.5267 144.1562 -37.9367 7.7691 -114.8692 131.9861 -169.5487 67.813 -45.3316 -178.5971 59.1993 -56.0406 -56.9786 -179.1822 65.5779 58.6122 -63.5915 -178.8313 131.8098 9.6749 -110.1381 -46.0728 -168.2077 71.9792 60.82 -59.2688 -179.2665 -177.503 62.4081 -57.5896 -61.0929 178.8183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,6,7,9,5,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,10.1,11.1/rA:27O1O1CC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s2s3;s5;s8;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.412454 0.000000 2.405421 2.409079 0.000000 1.208616 3.383760 1.549617 0.000000 2.393482 3.573714 2.595723 1.509824 0.000000 3.497854 2.733732 1.530753 2.520239 2.997389 0.000000 2.725881 3.489413 1.531091 2.522075 3.907452 2.508815 0.000000 3.369600 1.208663 1.547149 2.499175 3.109562 2.520859 2.513370 0.000000 2.801416 4.814147 3.912638 2.521865 1.534281 4.508106 5.030533 4.280142 0.000000 3.542902 2.372982 2.590505 3.094093 3.847583 3.900374 3.002295 1.498836 4.604307 0.000000 4.293402 5.598927 5.111027 3.873989 2.531564 5.408591 6.378225 5.341136 1.524677 5.781351 0.000000 2.988842 4.077320 2.996738 2.142413 1.111863 2.851477 4.279058 3.774806 2.178438 4.751184 2.743572 0.000000 3.223506 2.847486 2.719009 2.173585 1.109626 3.021335 4.196291 2.704233 2.182157 3.543073 2.787417 1.760168 0.000000 4.374437 2.877263 2.178460 3.482106 4.061625 1.098999 2.685892 2.858560 5.575402 4.221408 6.465831 3.930569 3.959913 0.000000 4.018645 2.504584 2.192341 2.876480 2.789463 1.098807 3.472160 2.690922 4.309761 4.155610 4.941095 2.544031 2.516401 1.752544 0.000000 3.490305 3.806517 2.189398 2.717583 3.180937 1.094637 2.856349 3.484564 4.588340 4.754547 5.464326 2.740596 3.511487 1.767917 1.782715 0.000000 2.865127 4.373764 2.178677 2.853338 4.218710 2.693887 1.098667 3.477135 5.311454 4.061913 6.642132 4.365333 4.705352 2.881250 3.760833 2.607263 0.000000 3.799068 3.477121 2.189596 3.486809 4.761359 2.848906 1.094569 2.715348 5.971790 3.201660 7.263021 5.105143 4.863636 2.590571 3.784806 3.354913 1.768972 0.000000 2.497932 3.997802 2.190654 2.693957 4.170197 3.472605 1.098975 2.858232 5.018700 2.782019 6.471625 4.736834 4.528229 3.751793 4.343661 3.796443 1.754075 1.781814 0.000000 2.909917 4.778887 4.095641 2.788223 2.174390 4.982856 5.108738 4.166263 1.108133 4.134509 2.171300 3.095407 2.533399 5.982138 4.841142 5.231193 5.554226 6.007940 4.901635 0.000000 2.572434 5.590158 4.249246 2.718335 2.172774 4.864281 5.123693 4.903463 1.110687 5.170137 2.175775 2.558921 3.097024 5.943883 4.855821 4.728938 5.213211 6.156600 5.030817 1.765033 0.000000 2.854318 3.216513 2.752763 2.724170 3.567141 4.224024 3.071796 2.181380 4.035289 1.098326 5.338148 4.563202 3.522322 4.737694 4.544992 4.895625 4.004030 3.568332 2.561430 3.450611 4.460311 0.000000 4.407892 2.564594 3.506886 3.896552 4.330107 4.666948 4.081541 2.155702 4.934170 1.100596 5.923928 5.282365 3.806476 4.971275 4.708062 5.590265 5.143539 4.201706 3.873833 4.333398 5.647479 1.778215 0.000000 4.099441 2.962966 3.052376 3.810753 4.784067 4.331400 2.938220 2.151487 5.586604 1.100498 6.829696 5.618866 4.553211 4.425735 4.764457 5.169213 4.016874 2.844009 2.611111 5.123360 6.045763 1.765205 1.763501 0.000000 4.656413 5.998761 5.369660 4.190088 2.814143 5.388005 6.642872 5.805290 2.183859 6.454455 1.096058 2.570623 3.173140 6.445220 4.880184 5.271491 6.761153 7.530000 6.869492 3.095732 2.540936 6.071766 6.691416 7.471917 0.000000 4.846523 5.227034 5.230980 4.224027 2.799893 5.471833 6.616688 5.178415 2.184255 5.646456 1.096221 3.086292 2.602520 6.455787 4.838398 5.704932 7.013532 7.391943 6.765227 2.550302 3.100650 5.366722 5.614599 6.735002 1.767161 0.000000 4.897237 6.540658 6.022958 4.687400 3.489154 6.436970 7.201019 6.220572 2.173733 6.475057 1.096775 3.763239 3.789696 7.503264 6.018512 6.464201 7.455871 8.124923 7.170916 2.500533 2.517341 5.914015 6.557756 7.516251 1.765071 1.765953 0.000000 1.4983895 0.6987396 0.6473153 -9.90581 -9.90054 -9.89517 -9.88906 -9.88901 -9.88161 -0.99387 -0.99002 -0.75755 -0.72437 -0.68326 -0.65041 -0.62218 -0.58227 -0.54155 -0.50288 -0.45597 -0.44495 -0.44025 -0.41538 -0.41008 -0.39680 -0.38617 -0.36950 -0.36667 -0.36148 -0.35178 -0.34489 -0.33295 -0.33076 -0.32600 -0.31992 -0.31351 -0.30050 -0.29749 -0.28747 -0.21763 -0.20119 -0.07822 -0.04415 0.06224 0.08456 0.09207 0.10764 0.11377 0.11934 0.12528 0.13181 0.13857 0.14188 0.15015 0.15220 0.16367 0.17074 0.17781 0.18429 0.18811 0.19614 0.20304 0.21007 0.21063 0.22572 0.23665 0.24414 0.24601 0.25579 0.26657 0.27552 0.28753 0.30206 0.30680 0.31704 0.33224 0.33953 0.35532 0.36494 0.38058 0.39072 0.40368 0.41554 0.43490 0.43898 0.44409 0.47927 0.49349 0.50262 0.52345 0.53551 0.56551 0.59186 0.60617 0.61562 0.65304 0.67439 0.70244 0.74862 0.79835 0.81916 0.86287 0.87738 0.87915 0.88831 0.91734 0.94204 0.95999 0.99302 1.02281 1.05797 1.06463 1.08524 1.08913 1.09814 1.11708 1.12359 1.13106 1.14048 1.15867 1.17296 1.20289 1.26060 1.29955 1.32252 1.35628 1.43831 1.67511 1.72344 22.40201 22.51572 22.56196 22.57991 22.62936 22.64174 22.64754 22.67950 22.70033 41.53124 41.56039 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 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 -18.76606 -18.76556 -9.99546 -9.99207 -9.92473 -9.90581 -9.90054 -9.89517 -9.88906 -9.88901 -9.88161 -0.99387 -0.99002 -0.75755 -0.72437 -0.68326 -0.65041 -0.62218 -0.58227 -0.54155 -0.50288 -0.45597 -0.44495 -0.44025 -0.41538 -0.41008 -0.39680 -0.38617 -0.36950 -0.36667 -0.36148 -0.35178 -0.34489 -0.33295 -0.33076 -0.32600 -0.31992 -0.31351 -0.30050 -0.29749 -0.28747 -0.21763 -0.20119 -0.07822 -0.04415 0.06224 0.08456 0.09207 0.10764 0.11377 0.11934 0.12528 0.13181 0.13857 0.14188 0.15015 0.15220 0.16367 0.17074 0.17781 0.18429 0.18811 0.19614 0.20304 0.21007 0.21063 0.22572 0.23665 0.24414 0.24601 0.25579 0.26657 0.27552 0.28753 0.30206 0.30680 0.31704 0.33224 0.33953 0.35532 0.36494 0.38058 0.39072 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-0.07194 0.38625 0.85735 0.32151 -0.42753 -0.45300 -0.60032 -0.20820 -0.01679 0.19983 -1.31465 -1.44548 0.45362 -0.18799 0.70544 0.47762 -0.79569 0.60215 -0.77913 -1.18916 0.07911 -0.32222 0.01802 0.10417 -0.00929 0.19503 0.04977 -0.07414 0.04415 0.03819 0.02106 0.01554 -0.04973 -0.10790 -0.04137 0.00344 0.01572 0.00191 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13245 0.85919 0.97468 0.84142 1.33481 1.05754 1.01340 0.41123 0.25177 0.27926 1.13246 0.85919 0.97543 0.83918 0.97024 1.16238 1.27109 0.34046 0.26372 0.34756 1.17431 0.81382 0.72856 0.51876 0.86140 0.87467 0.87722 0.03332 -0.01281 -0.02986 1.17461 0.81372 0.78950 0.38206 0.93055 0.79770 0.74285 0.03620 0.08754 0.12164 1.17422 0.81413 0.72414 0.64322 0.88473 0.90618 0.90678 0.07676 0.19369 0.16498 1.17420 0.81428 0.72419 0.71332 0.93522 0.93823 0.85348 0.24778 0.23236 0.12462 1.17420 0.81428 0.72366 0.71375 0.89998 0.89086 0.93599 0.19844 0.17583 0.22932 1.17462 0.81378 0.79419 0.34536 0.67415 0.87739 0.91958 0.15623 0.05673 0.03837 1.17426 0.81428 0.72232 0.61120 0.85404 0.92079 0.89141 0.06642 0.16768 0.14206 1.17415 0.81425 0.72601 0.71249 0.93054 0.94911 0.88059 0.21988 0.24942 0.15043 1.17422 0.81434 0.72555 0.67695 0.89959 0.90845 0.91381 0.18062 0.19771 0.21079 0.50452 0.25595 0.50932 0.23588 0.51093 0.25441 0.51163 0.23869 0.51426 0.26647 0.51098 0.25525 0.51448 0.26492 0.51144 0.23923 0.51327 0.28292 0.50961 0.26149 0.50928 0.22714 0.50600 0.24055 0.50408 0.23940 0.51462 0.27396 0.51491 0.27117 0.51460 0.25885 0.1478 -0.2111 0.0155 0.2581 -65.8299 -76.9364 -66.2327 6.1675 4.3444 -6.4097 3.8364 -7.2701 3.4336 6.1675 4.3444 -6.4097 -17.6918 -6.7313 -0.6900 0.5690 -8.9854 -5.2089 -8.7494 2.0579 1.4693 2.1563 -1673.4174 -599.5964 -480.3487 -54.4544 -20.2338 -30.7745 -14.7208 -12.2964 2.3673 -405.8143 -354.5964 -176.5997 -9.8257 5.1754 -20.9196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,6,7,9,5,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,10.1,11.1/rA:27O1O1CC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s2s3;s5;s8;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211205 0.000000 2.458656 2.460700 0.000000 1.260030 3.260707 1.570184 0.000000 2.439249 3.548827 2.651084 1.525931 0.000000 3.690941 2.798193 1.548301 2.583162 2.980270 0.000000 2.802266 3.669595 1.549706 2.550150 3.932346 2.545911 0.000000 3.223058 1.259469 1.568130 2.468278 3.270027 2.549547 2.571560 0.000000 2.841843 4.787565 4.009048 2.570765 1.541223 4.507583 5.110018 4.486261 0.000000 3.446131 2.431117 2.643375 3.227950 4.271001 3.932935 2.976772 1.520554 5.176103 0.000000 4.369859 5.600057 5.203302 3.933871 2.556705 5.364430 6.443941 5.591300 1.542973 6.427768 0.000000 3.106568 4.071000 2.952680 2.149103 1.110620 2.753085 4.150062 3.875271 2.186461 5.054613 2.784578 0.000000 3.198261 2.832280 2.791082 2.152361 1.110067 2.962068 4.278470 2.930114 2.199544 4.057601 2.813675 1.759556 0.000000 4.548525 2.996981 2.181048 3.534585 4.057435 1.104561 2.734283 2.851837 5.589326 4.136061 6.433748 3.842639 3.924099 0.000000 4.133166 2.521814 2.211201 2.893339 2.753661 1.100781 3.515965 2.737965 4.267489 4.247703 4.864071 2.504572 2.404796 1.774015 0.000000 3.800808 3.866671 2.195763 2.818798 3.121497 1.104983 2.835972 3.516062 4.537911 4.801009 5.345568 2.566329 3.407266 1.788068 1.800585 0.000000 3.035017 4.534980 2.183672 2.861340 4.127187 2.735526 1.104677 3.526580 5.249931 4.051644 6.540978 4.103164 4.669358 2.983105 3.787378 2.574421 0.000000 3.862703 3.754905 2.197268 3.516501 4.805518 2.837460 1.105087 2.801555 6.080997 3.131471 7.355671 4.977231 4.976118 2.574685 3.810384 3.269113 1.787599 0.000000 2.502247 4.114144 2.209321 2.727961 4.243836 3.513828 1.100778 2.878057 5.172893 2.737251 6.626607 4.664511 4.660412 3.784621 4.383844 3.808032 1.776467 1.800627 0.000000 2.831510 4.732989 4.233357 2.812551 2.172764 5.011711 5.283625 4.393982 1.106641 4.797445 2.186142 3.095768 2.551623 6.033154 4.795294 5.222203 5.598615 6.231101 5.158476 0.000000 2.696906 5.554125 4.320474 2.788631 2.172583 4.877165 5.151278 5.056450 1.105606 5.644355 2.188600 2.549780 3.104128 5.964978 4.840201 4.702550 5.106123 6.204123 5.130023 1.764289 0.000000 2.748035 3.214009 2.827784 2.914115 4.062827 4.312922 3.021924 2.175817 4.711767 1.105177 6.082810 4.939224 4.079403 4.713130 4.685647 5.009832 3.978966 3.475742 2.459254 4.229790 5.040079 0.000000 4.297576 2.558174 3.561029 4.043792 4.842642 4.700286 4.056734 2.155920 5.634860 1.100869 6.754193 5.699730 4.429022 4.863569 4.814424 5.652567 5.134968 4.123227 3.828069 5.121010 6.235465 1.811135 0.000000 4.016909 3.093681 3.007016 3.885147 5.095180 4.218297 2.816013 2.167980 6.085417 1.106121 7.387535 5.759544 4.961342 4.181630 4.726484 5.044468 3.904485 2.646565 2.536307 5.774516 6.448217 1.774835 1.795090 0.000000 4.795046 6.003464 5.411539 4.251675 2.833120 5.299435 6.619593 6.016932 2.201019 7.015663 1.106699 2.605818 3.184647 6.360009 4.792282 5.093977 6.562108 7.514502 6.936650 3.112849 2.555191 6.733486 7.436283 7.903627 0.000000 4.869004 5.226575 5.327930 4.258368 2.821583 5.407669 6.713032 5.451205 2.201476 6.335746 1.106424 3.134240 2.624816 6.406631 4.726671 5.566827 6.946073 7.524083 6.949510 2.561017 3.114713 6.136350 6.508549 7.346981 1.786536 0.000000 4.968473 6.544614 6.135593 4.758422 3.519656 6.412652 7.294759 6.486269 2.196929 7.171187 1.105034 3.806411 3.827030 7.491595 5.953694 6.366389 7.376845 8.252330 7.362041 2.525460 2.536541 6.712349 7.451721 8.152958 1.785514 1.785733 0.000000 1.5218520 0.6513829 0.6215509 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4649 LenP2D= 16035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.68D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -501.984066999076 -502.106243645218 -0.122176646142 -502.231239716758 -0.124996071540 -501.504951218524 0.726288498234 -502.256683241561 -0.751732023037 -502.331070527466 -0.074387285905 -502.331633453457 -0.000562925992 -502.331658400340 -0.000024946882 -502.331660829542 -0.000002429202 -502.331772795173 -0.000111965632 -502.331772675134 0.000000120039 -502.331772949677 -0.000000274543 -502.331772994153 -0.000000044475 -502.331772999317 -0.000000005164 -502.331772999401 -0.000000000085 -502.331772999409 -0.000000000008 -502.331772999413 -0.000000000004 -502.331772999 17 5.004456702643e+02 -2.482005186337e+03 8.237628048483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.81450075e-02 -8.30411236e-02 6.10793594e-03 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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018452309 -0.055744424 -0.047713246 -0.014276453 0.061862885 0.043272590 -0.004121126 -0.003943792 0.003232848 -0.021656839 0.048318488 0.042372376 0.008382891 0.006026994 0.002770000 -0.000380816 0.006757466 0.009088036 -0.001399282 -0.007794466 -0.007866147 0.013941210 -0.051542408 -0.031908148 0.002419144 -0.006558162 -0.003124291 -0.000328190 0.004659199 -0.018517100 0.005133194 0.001996348 -0.001564094 -0.000244983 -0.000592643 -0.000856707 -0.001832934 -0.001902139 -0.000149117 -0.004167003 0.000117496 -0.000821016 0.002150474 0.001681262 0.000705572 0.003151095 -0.006224114 0.001357613 0.001903766 -0.002516634 0.002948457 -0.006197378 0.003079502 0.001828918 -0.000088805 0.000170326 -0.002667779 -0.000730774 0.000288868 0.000483270 -0.001459178 0.002867378 0.000724422 0.002063645 -0.004373419 0.000133714 -0.000481854 0.002657749 0.002575052 -0.003635492 -0.002887096 -0.000101995 0.000874953 -0.002902999 0.006179952 -0.002407125 0.006312135 0.000712069 0.004935549 0.000186200 -0.003095248 0.061862885 0.016224591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.342300875065 -502.342316737120 -0.000015862055 -502.342316522953 0.000000214167 -502.342316890884 -0.000000367930 -502.342316958935 -0.000000068052 -502.342316966653 -0.000000007717 -502.342316966696 -0.000000000043 -502.342316966717 -0.000000000021 -502.342316966722 -0.000000000005 -502.342316967 9 4.997802380300e+02 -2.461155788053e+03 8.138124910478e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.767370 -18.767029 -10.001114 -9.998082 -9.937531 -9.909194 -9.903653 -9.895393 -9.895263 -9.894747 -9.884911 -0.965705 -0.960338 -0.752518 -0.719670 -0.678892 -0.646494 -0.622048 -0.584220 -0.541206 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13254 0.85913 0.97637 0.87110 1.32877 1.00693 1.02980 0.43115 0.30822 0.26004 1.13255 0.85912 0.97755 0.86765 0.99870 1.12571 1.23886 0.36923 0.26382 0.37376 1.17438 0.81387 0.72647 0.55078 0.84860 0.86079 0.87050 0.04842 -0.00260 -0.02154 1.17473 0.81371 0.79063 0.41387 0.91271 0.72153 0.78491 0.03251 0.11981 0.08205 1.17425 0.81413 0.72429 0.64951 0.87233 0.90964 0.90438 0.06308 0.19995 0.16176 1.17423 0.81429 0.72355 0.71968 0.93201 0.93585 0.84385 0.23690 0.22491 0.12803 1.17424 0.81430 0.72288 0.72239 0.89539 0.87620 0.93922 0.19786 0.16466 0.22679 1.17474 0.81380 0.79505 0.37670 0.67147 0.86229 0.88367 0.15667 0.04512 0.03781 1.17428 0.81429 0.72299 0.61533 0.84268 0.92172 0.89497 0.06213 0.17731 0.13745 1.17418 0.81428 0.72512 0.72366 0.92128 0.95255 0.86957 0.20521 0.24464 0.15169 1.17425 0.81437 0.72399 0.68847 0.89363 0.90542 0.90268 0.18334 0.20295 0.20098 0.50571 0.25848 0.50602 0.23456 0.50929 0.26465 0.51000 0.23622 0.51020 0.27950 0.50931 0.26552 0.51023 0.27717 0.50964 0.23516 0.51266 0.27577 0.51200 0.26642 0.50312 0.22801 0.50570 0.24241 0.50297 0.25026 0.51076 0.28284 0.51073 0.27798 0.51109 0.26516 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.204057 -0.206962 0.130329 0.153537 -0.473319 -0.733322 -0.733912 0.182680 -0.363152 -0.782180 -0.690074 0.235807 0.259420 0.226059 0.253783 0.210304 0.225171 0.212595 0.255198 0.211568 0.221578 0.268869 0.251886 0.246765 0.206393 0.211290 0.223748 0.00000 -1.38968806e-01 -3.57587401e-01 2.87369116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3532 -0.9089 0.7304 1.2183 -63.8989 -76.3011 -67.9453 5.2882 4.5578 -6.0429 5.4828 -6.9193 1.4365 5.2882 4.5578 -6.0429 -24.6529 -23.9985 12.4070 1.3568 -9.1040 -1.8925 -12.7344 1.8285 5.1215 0.6064 -1788.8588 -564.5319 -520.4234 -47.0272 -77.6688 -23.0870 -19.5299 -63.2990 -13.2610 -415.1456 -384.7917 -176.1166 -12.5117 -13.1843 -18.2934 0 -502.342317 5.125E-9 2.756E-5 4.0763481,-5.1443354,1.0679874,3.9316836,3.3886227,-4.4927829 C01 [X(C9H16O2)] -0.1389688 -0.3575874 0.2873691 @ -0.000026398 0.000003987 0.000040971 -0.000006181 0.000009814 0.000016692 -0.000120539 -0.000066378 0.000076582 0.000078371 -0.000028798 -0.000095452 0.000000714 0.000032365 0.000033312 0.000007562 0.000004261 -0.000047390 0.000058702 0.000034205 0.000015130 0.000024563 0.000049196 -0.000044317 0.000021940 -0.000002787 0.000007257 -0.000009699 -0.000009747 -0.000001802 -0.000011834 -0.000006135 -0.000013706 -0.000003234 -0.000003970 -0.000001801 -0.000005255 -0.000005088 -0.000003706 -0.000008527 0.000002887 0.000005632 0.000004764 0.000005428 0.000009917 0.000005754 -0.000002955 0.000017782 0.000000359 -0.000012376 0.000003903 -0.000008606 -0.000003455 -0.000008054 -0.000004619 -0.000012537 -0.000016014 -0.000001521 0.000005438 -0.000001468 -0.000004411 0.000001587 0.000004510 0.000010977 -0.000005610 -0.000001037 -0.000001338 -0.000001704 -0.000012783 -0.000005140 -0.000009301 0.000000942 -0.000000250 0.000002401 0.000012623 -0.000002176 0.000014299 0.000003167 0.000006022 0.000004972 -0.000000889 140.0951 AuxInfo=1/0/N:11,10,6,7,9,5,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,10.1,11.1/rA:27O1O1CC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s2s3;s5;s8;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000238503 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,6,7,9,5,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,10.1,11.1/rA:27O1O1CC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s2s3;s5;s8;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9618.inp" -scrdir="/scratch/" chk=000238503-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238503 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000180 0.000047 0.087502 0.020578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.413628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.2207127449 142 328 142 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,6,7,9,5,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,10.1,11.1/rA:27O1O1CC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s2s3;s5;s8;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211205 0.000000 2.458656 2.460700 0.000000 1.260030 3.260707 1.570185 0.000000 2.439250 3.548827 2.651084 1.525931 0.000000 3.690942 2.798192 1.548302 2.583162 2.980270 0.000000 2.802266 3.669595 1.549706 2.550150 3.932345 2.545911 0.000000 3.223058 1.259469 1.568130 2.468279 3.270027 2.549546 2.571560 0.000000 2.841844 4.787565 4.009048 2.570764 1.541224 4.507583 5.110018 4.486261 0.000000 3.446131 2.431117 2.643374 3.227951 4.271002 3.932935 2.976772 1.520554 5.176104 0.000000 4.369860 5.600058 5.203303 3.933871 2.556705 5.364431 6.443941 5.591301 1.542974 6.427769 0.000000 3.106568 4.071000 2.952680 2.149102 1.110619 2.753086 4.150062 3.875270 2.186460 5.054613 2.784578 0.000000 3.198261 2.832280 2.791081 2.152361 1.110067 2.962068 4.278469 2.930113 2.199544 4.057601 2.813676 1.759556 0.000000 4.548526 2.996981 2.181048 3.534585 4.057435 1.104560 2.734283 2.851837 5.589326 4.136062 6.433748 3.842639 3.924099 0.000000 4.133166 2.521813 2.211202 2.893339 2.753660 1.100781 3.515965 2.737964 4.267489 4.247703 4.864071 2.504572 2.404796 1.774015 0.000000 3.800808 3.866671 2.195764 2.818798 3.121497 1.104984 2.835972 3.516062 4.537911 4.801010 5.345569 2.566330 3.407266 1.788068 1.800586 0.000000 3.035017 4.534980 2.183673 2.861340 4.127187 2.735526 1.104678 3.526580 5.249931 4.051645 6.540978 4.103164 4.669358 2.983105 3.787378 2.574421 0.000000 3.862702 3.754905 2.197268 3.516501 4.805517 2.837460 1.105087 2.801555 6.080997 3.131471 7.355672 4.977231 4.976117 2.574685 3.810384 3.269113 1.787599 0.000000 2.502247 4.114144 2.209321 2.727962 4.243836 3.513828 1.100778 2.878057 5.172893 2.737252 6.626608 4.664511 4.660412 3.784621 4.383844 3.808032 1.776468 1.800626 0.000000 2.831510 4.732989 4.233357 2.812551 2.172765 5.011712 5.283625 4.393982 1.106642 4.797445 2.186143 3.095768 2.551624 6.033154 4.795293 5.222203 5.598615 6.231100 5.158476 0.000000 2.696906 5.554125 4.320474 2.788631 2.172584 4.877165 5.151277 5.056450 1.105606 5.644355 2.188601 2.549780 3.104129 5.964978 4.840201 4.702551 5.106122 6.204122 5.130023 1.764289 0.000000 2.748036 3.214009 2.827784 2.914116 4.062827 4.312922 3.021925 2.175818 4.711767 1.105177 6.082811 4.939224 4.079402 4.713130 4.685647 5.009833 3.978968 3.475743 2.459255 4.229789 5.040078 0.000000 4.297576 2.558174 3.561029 4.043792 4.842643 4.700286 4.056735 2.155921 5.634861 1.100869 6.754194 5.699729 4.429022 4.863570 4.814424 5.652568 5.134969 4.123227 3.828069 5.121009 6.235465 1.811135 0.000000 4.016909 3.093681 3.007016 3.885148 5.095180 4.218297 2.816014 2.167981 6.085418 1.106121 7.387536 5.759544 4.961342 4.181631 4.726484 5.044469 3.904486 2.646565 2.536307 5.774517 6.448217 1.774835 1.795090 0.000000 4.795046 6.003463 5.411539 4.251674 2.833120 5.299435 6.619592 6.016932 2.201019 7.015664 1.106699 2.605817 3.184647 6.360008 4.792282 5.093977 6.562108 7.514501 6.936650 3.112850 2.555192 6.733486 7.436283 7.903627 0.000000 4.869005 5.226575 5.327931 4.258369 2.821584 5.407670 6.713033 5.451206 2.201478 6.335747 1.106425 3.134240 2.624817 6.406632 4.726671 5.566828 6.946074 7.524083 6.949511 2.561018 3.114714 6.136351 6.508550 7.346982 1.786537 0.000000 4.968474 6.544615 6.135594 4.758422 3.519656 6.412653 7.294759 6.486269 2.196929 7.171188 1.105034 3.806411 3.827031 7.491596 5.953694 6.366390 7.376845 8.252330 7.362041 2.525461 2.536541 6.712349 7.451721 8.152958 1.785515 1.785734 0.000000 C9H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,6,7,9,5,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,10.1,11.1/rA:27O1O1CC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s2s3;s5;s8;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5218519 0.6513828 0.6215509 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= 4851 NPrTT= 24150 LenC2= 4649 LenP2D= 16035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.68D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -501.993315097557 -502.108198480089 -0.114883382532 -502.207156266642 -0.098957786553 -501.622786964973 0.584369301669 -502.294949735331 -0.672162770358 -502.336859882448 -0.041910147117 -502.342157822248 -0.005297939800 -502.342191327463 -0.000033505215 -502.342194788221 -0.000003460759 -502.342311584122 -0.000116795900 -502.342310303340 0.000001280782 -502.342311990379 -0.000001687039 -502.342311990137 0.000000000242 -502.342312001812 -0.000000011675 -502.342312002283 -0.000000000470 -502.342312002429 -0.000000000146 -502.342312002442 -0.000000000013 -502.342312002 17 4.997802282293e+02 -2.461155656328e+03 8.138124033516e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016704. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 1.55D+02 5.54D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 7.77D+01 2.02D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 6.75D-02 2.59D-02. 80 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 1.70D-05 3.49D-04. 36 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 1.73D-09 3.65D-06. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 7.10D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.218 -0.128 98.557 2.297 4.223 94.485 155.537 -8.962 201.718 1.567 27.793 159.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1004.300S 2018-01-11T11:40:20.000+01:00 -18.76737 -18.76703 -10.00112 -9.99809 -9.93753 -9.90920 -9.90365 -9.89539 -9.89526 -9.89475 -9.88491 -0.96571 -0.96034 -0.75252 -0.71967 -0.67889 -0.64650 -0.62205 -0.58422 -0.54121 -0.49931 -0.45126 -0.43666 -0.43451 -0.41563 -0.40332 -0.39244 -0.38369 -0.36646 -0.36045 -0.35689 -0.35343 -0.34599 -0.33404 -0.32759 -0.32057 -0.31381 -0.30986 -0.30135 -0.29643 -0.28776 -0.21708 -0.20352 -0.09411 -0.04821 0.06440 0.08290 0.08843 0.10610 0.10877 0.11445 0.12382 0.12517 0.13383 0.13889 0.14837 0.15220 0.15497 0.16871 0.17400 0.17790 0.18675 0.19797 0.19998 0.20697 0.20978 0.21784 0.22791 0.23884 0.24877 0.25509 0.26020 0.27442 0.28300 0.28758 0.29805 0.31083 0.31794 0.32603 0.33741 0.36141 0.37424 0.38828 0.39471 0.40685 0.41970 0.42876 0.43412 0.47416 0.48256 0.48829 0.49831 0.53482 0.54160 0.56284 0.58516 0.60069 0.62950 0.67382 0.71741 0.75167 0.79190 0.80701 0.83932 0.86482 0.87668 0.88252 0.91642 0.92809 0.95846 1.00464 1.02621 1.05745 1.05870 1.07500 1.08764 1.09027 1.10211 1.11447 1.13293 1.13814 1.15932 1.16903 1.18943 1.23923 1.28740 1.31200 1.35023 1.44691 1.68436 1.69754 22.38389 22.50939 22.55615 22.57328 22.62103 22.63092 22.64386 22.67552 22.68149 41.53410 41.54654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.204066 -0.206918 0.130153 0.153692 -0.473394 -0.733264 -0.733860 0.182586 -0.363152 -0.782191 -0.690027 0.235828 0.259448 0.226058 0.253798 0.210302 0.225151 0.212588 0.255175 0.211568 0.221580 0.268870 0.251904 0.246782 0.206376 0.211272 0.223741 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.204066 -0.206918 0.130153 0.153692 0.021883 -0.043107 -0.040946 0.182586 0.069996 -0.014635 -0.048637 0.00000 -1.27126774e-01 -2.81538779e-01 3.66634649e-01 1.12218276e+02 -1.27520922e-01 9.85571639e+01 2.29663987e+00 4.22302727e+00 9.44851251e+01 -7.2563 -0.0008 -0.0003 0.0003 1.4966 8.8573 30.9741 40.5341 68.8044 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 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