Gaussian 09 GINC-KIMIK2024 CBGUSER 000234733 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:3,4,5,13,11,12,9,10,7,6,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:29OCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s8;s8;s9;s10;s11s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19641.inp" -scrdir="/scratch/" chk=000234733.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 000234733 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 2 6 3 4 5 14 15 16 17 18 19 20 21 22 7 23 8 24 9 10 11 25 12 26 13 27 13 28 29 1.478 1.3746 1.5263 1.5283 1.5266 1.0986 1.0955 1.0949 1.0982 1.0982 1.0934 1.0946 1.0956 1.0985 1.3449 1.083 1.4632 1.0918 1.4087 1.4066 1.3951 1.088 1.3972 1.0867 1.3996 1.0887 1.3976 1.0886 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 4 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 1 1 7 6 6 8 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 3 4 5 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 7 23 23 8 24 24 9 10 10 11 25 25 12 26 26 13 27 27 13 28 28 12 29 29 118.4812 109.1495 100.139 109.1751 112.4116 112.7787 112.3771 110.7661 111.4109 112.6939 107.4918 106.964 107.248 111.0279 111.0117 111.7509 106.3631 108.2468 108.2312 112.6993 111.3676 110.7498 107.2072 107.0898 107.4651 116.2178 117.2249 126.556 123.5203 120.0845 116.3907 119.2025 121.6495 119.1463 120.2581 119.7359 120.0052 120.2201 120.0587 119.7151 120.3307 119.8256 119.8437 120.367 119.7392 119.8935 119.6755 120.1144 120.2099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 6 2 2 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 23 23 6 6 24 24 7 7 10 10 7 7 9 9 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 4 5 7 23 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 24 8 24 9 10 9 10 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 61.705 179.8751 -61.9838 -178.0681 1.5468 46.7305 166.3321 -73.0579 -63.438 56.1637 176.7737 168.2592 -72.1392 48.4708 59.1915 -58.9064 -179.8419 174.9268 56.8289 -64.1066 -56.5597 -174.6575 64.407 73.8461 -165.6239 -46.0953 -47.6681 72.8619 -167.6094 -175.989 -55.459 64.0697 -179.9546 0.8386 0.4718 -178.7351 -146.6296 33.84 32.6042 -146.9261 179.9128 0.2365 -0.545 179.7787 -179.9806 0.9162 0.4888 -178.6143 0.2271 -179.7962 179.9025 -0.1207 -0.1147 -179.933 178.9915 -0.8267 0.1527 179.9695 -179.8241 -0.0073 -0.209 179.9744 179.6089 -0.2077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5560 LenP2D= 18650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.03D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00179 0.00342 0.00387 0.00625 0.01175 0.01793 0.01915 0.02041 0.02072 0.02089 0.02101 0.02118 0.02120 0.02129 0.02197 0.02736 0.03268 0.04524 0.05432 0.05518 0.05627 0.05661 0.05698 0.05719 0.07040 0.07684 0.14978 0.15026 0.15946 0.15995 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16031 0.16065 0.16073 0.16147 0.16304 0.16430 0.16764 0.18012 0.21884 0.22005 0.22143 0.22707 0.23592 0.25718 0.28885 0.29741 0.30272 0.31618 0.33840 0.33874 0.33897 0.34049 0.34086 0.34184 0.34288 0.34370 0.34494 0.34716 0.34965 0.34987 0.35025 0.35179 0.35247 0.35285 0.37475 0.39684 0.41482 0.41790 0.45000 0.45513 0.45982 0.47426 0.49929 0.58097 RFO step: Lambda=-2.13142706D-09. 1 2 3 0.00307273 0.00000417 0.00000000 0.00000258 0.00000003 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 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.85787 2.63373 2.91797 2.90556 2.91801 2.08587 2.08826 2.08772 2.08506 2.08509 2.08708 2.08741 2.08816 2.08581 2.57814 2.07524 2.78001 2.07475 2.69563 2.69889 2.66550 2.07358 2.66229 2.07205 2.67197 2.07146 2.67682 2.07204 2.07029 2.06733 1.91259 1.78780 1.91141 1.94124 1.96129 1.94154 1.92399 1.91859 1.95774 1.89302 1.89024 1.87852 1.92442 1.92498 1.92793 1.88897 1.89845 1.89830 1.95622 1.91920 1.92339 1.87956 1.89032 1.89351 2.10050 2.04155 2.14113 2.20418 2.04025 2.03876 2.07034 2.16250 2.05034 2.11970 2.07498 2.08851 2.11300 2.09574 2.07444 2.09924 2.08921 2.09474 2.10552 2.08742 2.09024 2.07857 2.10329 2.10133 1.07467 3.13694 -1.08416 3.14122 0.00031 0.94971 3.03564 -1.15818 -1.01448 1.07145 -3.12237 3.07896 -1.11829 0.97107 1.04504 -1.04019 -3.13925 3.08689 1.00167 -1.09740 -0.99558 -3.08080 1.10332 1.14831 -3.04478 -0.95824 -0.98161 1.10848 -3.08816 3.11200 -1.08110 1.00544 3.13778 -0.00369 -0.00453 3.13718 3.12656 -0.01756 -0.01515 3.12391 3.13973 -0.00182 0.00051 -3.14105 -3.13968 -0.00049 -0.00059 3.13860 -0.00025 -3.14152 3.14130 0.00004 0.00042 3.14098 -3.13879 0.00177 0.00006 -3.14085 3.14132 0.00041 -0.00014 3.14077 -3.14070 0.00021 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00012 -0.00002 -0.00015 0.00000 -0.00001 0.00006 0.00005 -0.00004 0.00006 -0.00003 0.00001 -0.00004 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00009 0.00010 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00032 -0.00028 -0.00028 -0.00113 -0.00126 -0.00043 -0.00046 -0.00051 -0.00047 -0.00050 -0.00055 -0.00054 -0.00057 -0.00062 -0.00053 -0.00052 -0.00054 -0.00041 -0.00040 -0.00042 -0.00038 -0.00037 -0.00039 -0.00045 -0.00040 -0.00033 -0.00048 -0.00044 -0.00037 -0.00052 -0.00047 -0.00040 -0.00032 -0.00041 -0.00018 -0.00027 -0.00121 -0.00120 -0.00112 -0.00111 0.00015 0.00007 0.00014 0.00006 -0.00017 -0.00031 -0.00015 -0.00030 -0.00003 -0.00001 0.00004 0.00007 0.00007 0.00002 0.00021 0.00017 -0.00006 -0.00002 -0.00008 -0.00004 0.00004 0.00000 0.00009 0.00005 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00005 0.00005 0.00000 0.00004 -0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00004 -0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00019 -0.00021 -0.00020 -0.00060 -0.00054 -0.00056 -0.00061 -0.00062 -0.00055 -0.00060 -0.00061 -0.00056 -0.00061 -0.00062 -0.00035 -0.00035 -0.00037 -0.00036 -0.00035 -0.00038 -0.00035 -0.00035 -0.00037 -0.00014 -0.00013 -0.00012 -0.00015 -0.00014 -0.00013 -0.00013 -0.00012 -0.00011 0.00000 -0.00020 -0.00007 -0.00026 -0.00122 -0.00129 -0.00103 -0.00110 -0.00001 0.00000 0.00005 0.00007 -0.00004 -0.00021 -0.00011 -0.00028 0.00004 0.00002 0.00002 0.00001 0.00008 -0.00004 0.00025 0.00013 -0.00007 -0.00001 -0.00005 0.00001 0.00001 -0.00005 0.00013 0.00007 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00012 -0.00001 -0.00015 -0.00003 0.00000 0.00007 0.00002 -0.00010 0.00010 -0.00003 0.00005 -0.00005 -0.00005 0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00012 0.00012 0.00000 0.00005 -0.00005 0.00000 -0.00002 -0.00001 0.00004 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00050 -0.00049 -0.00048 -0.00173 -0.00180 -0.00098 -0.00106 -0.00112 -0.00102 -0.00110 -0.00116 -0.00109 -0.00118 -0.00124 -0.00089 -0.00087 -0.00092 -0.00076 -0.00075 -0.00080 -0.00073 -0.00072 -0.00076 -0.00059 -0.00053 -0.00045 -0.00064 -0.00057 -0.00050 -0.00065 -0.00059 -0.00051 -0.00032 -0.00061 -0.00025 -0.00053 -0.00243 -0.00249 -0.00215 -0.00221 0.00014 0.00007 0.00019 0.00013 -0.00021 -0.00053 -0.00026 -0.00058 0.00000 0.00001 0.00006 0.00007 0.00015 -0.00002 0.00046 0.00030 -0.00012 -0.00002 -0.00013 -0.00003 0.00005 -0.00005 0.00022 0.00012 2.85790 2.63375 2.91795 2.90554 2.91800 2.08588 2.08826 2.08772 2.08506 2.08510 2.08708 2.08742 2.08816 2.08581 2.57814 2.07524 2.78003 2.07476 2.69563 2.69888 2.66549 2.07358 2.66231 2.07204 2.67198 2.07146 2.67680 2.07204 2.07030 2.06729 1.91271 1.78779 1.91126 1.94121 1.96129 1.94161 1.92401 1.91850 1.95785 1.89299 1.89028 1.87847 1.92437 1.92504 1.92794 1.88896 1.89845 1.89830 1.95610 1.91932 1.92339 1.87961 1.89027 1.89352 2.10048 2.04154 2.14117 2.20421 2.04020 2.03878 2.07033 2.16249 2.05036 2.11969 2.07497 2.08853 2.11300 2.09574 2.07444 2.09924 2.08923 2.09472 2.10552 2.08742 2.09025 2.07858 2.10327 2.10134 1.07417 3.13644 -1.08464 3.13949 -0.00149 0.94873 3.03458 -1.15931 -1.01550 1.07035 -3.12353 3.07787 -1.11947 0.96984 1.04415 -1.04105 -3.14016 3.08613 1.00092 -1.09819 -0.99632 -3.08152 1.10255 1.14772 -3.04531 -0.95869 -0.98224 1.10791 -3.08865 3.11134 -1.08169 1.00493 3.13745 -0.00430 -0.00478 3.13665 3.12413 -0.02005 -0.01730 3.12170 3.13987 -0.00174 0.00070 -3.14092 -3.13989 -0.00102 -0.00085 3.13802 -0.00025 -3.14151 3.14137 0.00011 0.00057 3.14096 -3.13833 0.00206 -0.00007 -3.14088 3.14119 0.00038 -0.00009 3.14072 -3.14048 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.014358 0.003073 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.369792e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 2 6 3 4 5 14 15 16 17 18 19 20 21 22 7 23 8 24 9 10 11 25 12 26 13 27 13 28 29 1.5123 1.3937 1.5441 1.5376 1.5441 1.1038 1.1051 1.1048 1.1034 1.1034 1.1044 1.1046 1.105 1.1038 1.3643 1.0982 1.4711 1.0979 1.4265 1.4282 1.4105 1.0973 1.4088 1.0965 1.4139 1.0962 1.4165 1.0965 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 4 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 1 1 7 6 6 8 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 3 4 5 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 7 23 23 8 24 24 9 10 10 11 25 25 12 26 26 13 27 27 13 28 28 12 29 29 118.449 109.5831 102.4336 109.5157 111.2249 112.3737 111.2419 110.2367 109.9273 112.1705 108.4619 108.3026 107.6314 110.2613 110.2931 110.4623 108.2301 108.7733 108.7644 112.0832 109.9622 110.2018 107.6907 108.3072 108.4903 120.3498 116.9722 122.6779 126.2904 116.8975 116.8121 118.6217 123.9022 117.476 121.4496 118.8874 119.663 121.0662 120.0771 118.8566 120.2775 119.7029 120.0196 120.6377 119.6004 119.7619 119.0931 120.5096 120.3973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 6 2 2 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 23 23 6 6 24 24 7 7 10 10 7 7 9 9 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 4 5 7 23 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 24 8 24 9 10 9 10 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 61.5741 179.7331 -62.1179 179.9787 0.0178 54.4142 173.9294 -66.359 -58.1253 61.3898 -178.8985 176.4115 -64.0733 55.6383 59.8763 -59.5982 -179.8657 176.8658 57.3913 -62.8762 -57.0426 -176.5171 63.2154 65.7936 -174.4533 -54.9029 -56.242 63.5112 -176.9384 178.3042 -61.9426 57.6077 179.7815 -0.2115 -0.2598 179.7472 179.1388 -1.0062 -0.8682 178.9869 179.8934 -0.1042 0.029 -179.9686 -179.8906 -0.0283 -0.034 179.8283 -0.0142 -179.9956 179.9835 0.002 0.0243 179.9651 -179.8396 0.1012 0.0032 -179.9577 179.9846 0.0237 -0.0082 179.9527 -179.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:3,4,5,13,11,12,9,10,7,6,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:29OCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s8;s8;s9;s10;s11s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478002 0.000000 2.448274 1.526290 0.000000 2.305496 1.528256 2.538452 0.000000 2.448903 1.526581 2.542487 2.538182 0.000000 1.374578 2.451858 2.970865 3.623586 2.974051 0.000000 2.309078 3.663983 4.189653 4.594259 4.216670 1.344949 0.000000 3.692753 4.925270 5.254269 5.997714 5.279898 2.474563 1.463225 0.000000 4.740542 6.056758 6.283391 6.996676 6.586295 3.666487 2.477261 1.408700 0.000000 4.358863 5.345286 5.633729 6.604279 5.336326 3.021242 2.505877 1.406585 2.427554 0.000000 6.032905 7.284638 7.423630 8.315765 7.689763 4.854880 3.761076 2.431321 1.395098 2.796872 0.000000 5.740734 6.708921 6.886589 7.991582 6.656474 4.391514 3.781223 2.430860 2.796048 1.397222 2.418454 0.000000 6.458085 7.570140 7.691094 8.757872 7.725181 5.152311 4.274737 2.811735 2.424297 2.424834 1.399593 1.397582 0.000000 2.607983 2.173835 1.098617 2.827665 3.485961 3.136005 4.123915 5.198230 6.025666 5.800065 7.200389 7.015430 7.639769 0.000000 3.401501 2.179571 1.095521 2.779574 2.911594 4.031618 5.274077 6.335547 7.373222 6.646392 8.495974 7.877974 8.724028 1.769359 0.000000 2.840745 2.194926 1.094858 3.503392 2.750725 2.845237 4.069907 4.878754 5.952791 5.046260 6.957163 6.204277 7.070480 1.762831 1.763567 0.000000 2.530434 2.178521 3.492000 1.098169 2.777771 3.846670 4.646749 6.070111 7.068574 6.686447 8.398616 8.082615 8.849633 3.801943 3.812277 4.348371 0.000000 2.527692 2.178340 2.780054 1.098199 3.491621 3.843066 4.627093 6.052259 6.872379 6.851281 8.228700 8.213079 8.826886 2.624086 3.084459 3.809280 1.758277 0.000000 3.303865 2.183964 2.845674 1.093449 2.847609 4.546049 5.612256 6.979820 8.017589 7.491350 9.314213 8.868970 9.697621 3.260399 2.647680 3.834676 1.775828 1.775678 0.000000 2.847929 2.195068 2.745424 3.502702 1.094621 2.857579 4.107783 4.916629 6.277278 4.727765 7.246452 5.961754 7.117000 3.723563 3.196999 2.498952 3.810018 4.348125 3.832104 0.000000 3.400516 2.179378 2.917029 2.773267 1.095640 4.035847 5.298691 6.361532 7.666824 6.367644 8.761114 7.656336 8.761675 3.934886 2.868443 3.214555 3.071608 3.808161 2.643929 1.763008 0.000000 2.604060 2.173835 3.484725 2.832088 1.098550 3.132182 4.161005 5.231457 6.540396 5.291059 7.647982 6.617109 7.686412 4.303177 3.932358 3.722999 2.627455 3.803523 3.270672 1.764018 1.769098 0.000000 2.103426 2.596864 2.791177 4.028150 2.772644 1.082989 2.171828 2.819837 4.104306 2.897507 5.097452 4.192893 5.138421 3.189180 3.776230 2.299254 4.388086 4.395275 4.780130 2.284530 3.765564 3.152101 0.000000 2.516151 3.990948 4.666018 4.580390 4.713139 2.114970 1.091805 2.180198 2.718442 3.401567 4.088059 4.570329 4.849028 4.458352 5.722303 4.768458 4.489681 4.452032 5.659930 4.824371 5.763960 4.533781 3.119359 0.000000 4.758148 6.139737 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3.898613 3.408453 3.409834 2.160234 2.159438 1.086879 8.643614 9.707938 8.021678 9.929033 9.904872 10.761082 8.070110 9.748746 8.693816 6.145938 5.916266 4.305813 4.302916 2.486714 2.487017 0.000000 2.2794683 0.3041748 0.2879896 -9.89255 -9.89112 -9.89025 -9.89022 -9.89021 -9.88907 -9.88304 -9.88078 -0.96739 -0.77568 -0.74595 -0.70176 -0.66853 -0.64620 -0.63681 -0.62979 -0.55927 -0.53984 -0.51246 -0.49940 -0.46289 -0.44577 -0.41906 -0.41327 -0.39838 -0.39387 -0.37256 -0.36858 -0.36589 -0.36378 -0.34678 -0.33620 -0.32725 -0.32348 -0.31624 -0.31526 -0.29366 -0.29203 -0.28893 -0.26808 -0.23164 -0.21825 -0.16755 -0.03988 -0.02523 0.02247 0.06569 0.07612 0.09922 0.11080 0.11332 0.11590 0.11823 0.12695 0.14040 0.14473 0.15055 0.15934 0.16280 0.16677 0.17180 0.17379 0.18654 0.19737 0.19841 0.20724 0.21643 0.22431 0.23290 0.23995 0.24878 0.26349 0.26657 0.27711 0.27763 0.29056 0.29891 0.30524 0.31434 0.33234 0.34002 0.34505 0.35755 0.36191 0.36919 0.37548 0.38384 0.38844 0.39115 0.39334 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-0.89551 0.25005 1.65025 -3.25057 0.51096 0.60835 0.05360 0.87281 0.18672 -0.07928 -0.08092 0.09446 0.17046 -0.59716 -0.11970 0.44419 0.58458 -0.29418 -0.09937 -0.12571 0.84356 0.06056 0.26032 0.22306 0.08547 -0.00201 1.82412 -0.76741 -1.45376 -0.94058 0.29260 -2.36406 0.48983 2.18766 -0.79378 -0.72641 0.16958 -0.48367 -2.32183 0.07066 -0.07612 0.05170 -0.03860 -0.04529 -0.12270 -0.00423 0.01106 -0.01027 0.00948 0.01104 -0.06098 -0.02433 0.00092 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13231 0.85937 0.94278 0.90897 0.97522 1.16849 1.30007 0.14326 0.36103 0.47183 1.17452 0.81398 0.75597 0.41044 0.75047 0.84426 0.90228 0.01082 0.00633 -0.00378 1.17421 0.81428 0.72762 0.68464 0.92938 0.91735 0.88682 0.21466 0.21829 0.15208 1.17422 0.81423 0.72767 0.69070 0.89461 0.89558 0.93746 0.17496 0.17394 0.24332 1.17421 0.81428 0.72761 0.68444 0.92924 0.91393 0.89027 0.21850 0.20963 0.15782 1.17442 0.81408 0.77767 0.39531 0.81413 0.94461 0.81269 -0.05324 0.15075 0.22672 1.17425 0.81407 0.74160 0.54202 0.90648 0.93185 0.82268 0.05689 0.14566 0.26279 1.17437 0.81396 0.76112 0.39079 0.91423 0.88071 0.81410 -0.08975 -0.13284 0.04841 1.17436 0.81404 0.75207 0.53538 0.91792 0.89295 0.81915 0.07184 0.21680 0.21426 1.17435 0.81402 0.75146 0.53655 0.92394 0.87796 0.82954 0.14506 0.15095 0.21654 1.17439 0.81412 0.75567 0.51012 0.92535 0.88151 0.81416 0.07308 0.08515 0.20069 1.17439 0.81412 0.75595 0.50377 0.91772 0.88883 0.81419 -0.00707 0.17766 0.19335 1.17437 0.81416 0.75425 0.51215 0.93277 0.87722 0.81553 0.15033 0.06786 0.15583 0.50986 0.24688 0.51208 0.26282 0.51567 0.26959 0.51102 0.25480 0.51100 0.25465 0.51455 0.28384 0.51596 0.27222 0.51197 0.26202 0.50990 0.24686 0.52255 0.23409 0.51305 0.24130 0.52018 0.24159 0.52165 0.24409 0.52028 0.25386 0.52039 0.25511 0.52038 0.24992 -2.1490 1.6172 -0.0141 2.6896 -68.3535 -75.4163 -80.3739 -3.1371 -1.7778 4.0103 6.3611 -0.7017 -5.6593 -3.1371 -1.7778 4.0103 9.3476 -12.4792 -17.4243 12.2570 10.5559 -13.2208 -0.4673 -4.4006 -6.0869 10.3748 -4106.4019 -476.2844 -360.9221 56.2374 48.9289 65.9796 -44.7619 104.4414 -57.2187 -803.5752 -811.4587 -135.0856 22.2804 35.6905 20.4270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:3,4,5,13,11,12,9,10,7,6,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:29OCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s8;s8;s9;s10;s11s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.512319 0.000000 2.497364 1.544124 0.000000 2.377498 1.537558 2.543118 0.000000 2.496346 1.544145 2.565909 2.543395 0.000000 1.393711 2.497537 3.029424 3.704392 3.033014 0.000000 2.392744 3.760944 4.293513 4.761116 4.295370 1.364291 0.000000 3.787328 5.027579 5.360350 6.164065 5.366398 2.530085 1.471120 0.000000 4.876439 6.245372 6.646804 7.227286 6.643330 3.782024 2.491879 1.426466 0.000000 4.467388 5.412297 5.504378 6.756192 5.525539 3.076486 2.558855 1.428189 2.440168 0.000000 6.190951 7.492224 7.786052 8.561556 7.786356 4.996619 3.800480 2.474662 1.410522 2.822057 0.000000 5.870749 6.810213 6.833705 8.164864 6.854429 4.482404 3.840456 2.470034 2.813933 1.408824 2.439970 0.000000 6.620037 7.745576 7.877050 8.984668 7.887859 5.289679 4.337679 2.867676 2.449474 2.454637 1.413946 1.416510 0.000000 2.702579 2.186730 1.103797 2.778900 3.518811 3.289447 4.349878 5.443416 6.612818 5.733140 7.776584 7.040818 7.972865 0.000000 3.456424 2.183716 1.105058 2.800898 2.848465 4.071151 5.370112 6.417834 7.728643 6.467956 8.846353 7.766407 8.873109 1.792221 0.000000 2.828138 2.211862 1.104772 3.517352 2.816542 2.823566 4.056957 4.871712 6.228076 4.764576 7.238198 6.022136 7.160338 1.790192 1.783603 0.000000 2.599876 2.180939 3.501770 1.103366 2.769101 3.932405 4.826378 6.253854 7.208775 6.968141 8.568317 8.363971 9.089773 3.778714 3.819821 4.364209 0.000000 2.597889 2.181356 2.772008 1.103381 3.502096 3.928279 4.821979 6.247317 7.207422 6.954505 8.564778 8.350178 9.080598 2.550146 3.131891 3.791957 1.787897 0.000000 3.371550 2.184300 2.819242 1.104436 2.822362 4.611676 5.762775 7.122424 8.247833 7.591666 9.555409 8.992354 9.896930 3.164389 2.625231 3.837219 1.794866 1.794778 0.000000 2.820910 2.210667 2.819646 3.516627 1.104607 2.819961 4.050377 4.870303 6.215519 4.782988 7.230213 6.040033 7.165308 3.820829 3.201221 2.619488 3.786606 4.363201 3.841456 0.000000 3.456315 2.184143 2.844385 2.806256 1.105006 4.071910 5.370278 6.420350 7.723560 6.482108 8.843851 7.780359 8.878970 3.857126 2.681734 3.188375 3.134867 3.825488 2.634315 1.784102 0.000000 2.704511 2.186280 3.518715 2.774605 1.103765 3.301766 4.360326 5.461881 6.615166 5.776320 7.785832 7.083914 8.000049 4.350656 3.857706 3.821400 2.542022 3.774048 3.162225 1.790085 1.792472 0.000000 2.129970 2.635701 2.826654 4.090757 2.834393 1.098168 2.164507 2.839995 4.242150 2.841058 5.262187 4.211016 5.260121 3.322310 3.766112 2.268426 4.459753 4.455408 4.816126 2.272687 3.767652 3.340564 0.000000 2.574921 4.080369 4.777982 4.757518 4.774945 2.102846 1.097911 2.196973 2.663667 3.510262 4.072865 4.666938 4.903648 4.684802 5.849656 4.760736 4.675658 4.673587 5.833983 4.748658 5.847373 4.685830 3.105618 0.000000 4.893277 6.361761 6.895040 7.138376 6.882438 4.045884 2.681715 2.179718 1.097292 3.435711 2.173840 3.911220 3.440753 6.767011 7.991019 6.641645 7.021425 7.025834 8.208560 6.619003 7.978961 6.752800 4.735279 2.383250 0.000000 4.161859 4.834847 4.794691 6.284048 4.829796 2.806748 2.811470 2.193542 3.442568 1.096482 3.918331 2.162893 3.438519 5.160527 5.671622 3.947581 6.596201 6.577155 7.010933 3.986023 5.696916 5.224178 2.200989 3.890094 4.354062 0.000000 7.048960 8.413092 8.754016 9.393429 8.749263 5.935847 4.664898 3.461740 2.173343 3.918202 1.096170 3.436706 2.179834 8.684592 9.830219 8.256779 9.341325 9.340732 10.419922 8.242973 9.823525 8.685062 6.290646 4.741378 2.496723 5.014499 0.000000 6.547322 7.312730 7.204196 8.746580 7.233066 5.157170 4.726384 3.458368 3.910403 2.170967 3.434852 1.096479 2.179621 7.487988 8.046949 6.285608 9.010206 8.992656 9.490384 6.314630 8.067855 7.543972 4.677275 5.636106 5.007693 2.479619 4.345407 0.000000 7.708768 8.808392 8.893789 10.068876 8.905813 6.368754 5.433149 3.963225 3.444356 3.447142 2.184567 2.185680 1.095552 8.992105 9.868863 8.130937 10.177745 10.167843 10.968992 8.137519 9.875695 9.021459 6.283976 5.977967 4.347501 4.339540 2.518555 2.515150 0.000000 2.2881177 0.2908535 0.2742201 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5539 LenP2D= 18509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.00D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.042951947054 -541.142916070559 -0.099964123505 -541.311476114924 -0.168560044365 -541.317099463596 -0.005623348672 -541.335924515367 -0.018825051771 -541.336820684257 -0.000896168890 -541.336845297728 -0.000024613470 -541.336851288157 -0.000005990429 -541.336781994330 0.000069293827 -541.336782084452 -0.000000090122 -541.336782242490 -0.000000158038 -541.336782389279 -0.000000146789 -541.336782394049 -0.000000004770 -541.336782394172 -0.000000000123 -541.336782394259 -0.000000000086 -541.336782394263 -0.000000000004 -541.336782394 16 5.391167787022e+02 -2.740271937849e+03 9.191524350823e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.45498134e-01 6.36257492e-01 -5.52860340e-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 28 29 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004940757 -0.006739993 0.001319327 -0.004760564 -0.006162603 0.000139397 -0.002407002 0.001753777 -0.007972496 -0.006765930 -0.001966791 0.000263789 -0.002063958 0.002083754 0.007969713 -0.006904943 -0.009395315 0.002149253 0.020348800 -0.001153509 -0.000731919 -0.010768053 -0.004876878 0.000048151 0.001272749 -0.004835774 -0.000237315 0.000596346 0.006240928 0.001450193 0.007008935 -0.005995197 -0.005412620 0.000478036 0.009710860 0.004394257 0.010503848 0.002296031 -0.001462210 -0.000319433 -0.004001986 -0.002030475 -0.005807986 0.002733777 0.000935220 0.004742086 0.004940563 0.001427768 0.001713635 -0.000022602 0.004335052 0.001460206 -0.000252005 -0.004384755 -0.006569991 0.004037868 0.000083673 0.004654898 0.005114796 -0.002028514 -0.005752892 0.002610446 -0.000733186 -0.000082305 -0.003901786 0.002293180 0.005086881 0.008819972 -0.000911977 -0.005234270 -0.002027336 -0.002559538 -0.002443262 -0.004553580 -0.002477524 -0.004247349 0.002310854 0.004234119 0.003485189 -0.002723684 -0.002711980 0.001821859 0.004302852 0.002703583 0.005895229 0.001652562 -0.000092167 0.020348800 0.004880401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.345428046805 -541.345473375108 -0.000045328303 -541.345547261858 -0.000073886750 -541.345547544327 -0.000000282469 -541.345547455595 0.000000088731 -541.345547573802 -0.000000118207 -541.345547578136 -0.000000004334 -541.345547578345 -0.000000000209 -541.345547578381 -0.000000000036 -541.345547578387 -0.000000000006 -541.345547578 10 5.384554418545e+02 -2.717637352398e+03 9.081938028819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 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 -18.782830 -9.974983 -9.947021 -9.910832 -9.898187 -9.896808 -9.896307 -9.896172 -9.895869 -9.894791 -9.893520 -9.889704 -9.888518 -0.955646 -0.768449 -0.742354 -0.699357 -0.664821 -0.643408 -0.634450 -0.628921 -0.558100 -0.537382 -0.512534 -0.494140 -0.460089 -0.443864 -0.415979 -0.410334 -0.401385 -0.390576 -0.372717 -0.366437 -0.364398 -0.362606 -0.341787 -0.336172 -0.330824 -0.327111 -0.316774 -0.315745 -0.297093 -0.290943 -0.288620 -0.267742 -0.238171 -0.216783 -0.166871 -0.049765 -0.027125 0.027670 0.052491 0.066933 0.090703 0.108544 0.109727 0.111780 0.118567 0.121600 0.129899 0.141198 0.146701 0.156164 0.156565 0.163621 0.165471 0.172455 0.175663 0.182074 0.195774 0.200896 0.207583 0.229490 0.230844 0.240313 0.246986 0.264770 0.272839 0.277568 0.280278 0.283384 0.295493 0.295940 0.313337 0.328500 0.331559 0.340900 0.341801 0.355435 0.363599 0.368896 0.373213 0.378442 0.386386 0.388066 0.394876 0.402159 0.406645 0.422110 0.427612 0.442983 0.446960 0.447386 0.464859 0.486971 0.492858 0.515141 0.538456 0.542286 0.546862 0.585531 0.615760 0.631003 0.654052 0.669547 0.702964 0.732676 0.751999 0.824973 0.834712 0.873612 0.897420 0.917803 0.936289 0.944147 0.950640 0.971950 0.973865 0.999512 1.036824 1.054108 1.066392 1.074641 1.101676 1.109428 1.116948 1.130884 1.142768 1.158920 1.179483 1.213359 1.238540 1.239164 1.289358 1.302056 1.359317 1.441801 1.494231 1.772332 22.301129 22.470814 22.489102 22.562800 22.569542 22.612439 22.624862 22.632021 22.649381 22.695963 22.760765 22.784606 41.556342 29.116491 15.962564 15.956308 15.955930 15.955954 15.955850 15.955936 15.956005 15.954883 15.956306 15.954990 15.955584 15.953922 2.513063 1.489931 1.508920 1.603618 1.598154 1.655541 1.347226 1.415890 1.591587 1.437588 1.567035 1.358857 1.100928 1.275565 1.240527 1.085378 1.313555 1.210350 1.232876 1.289230 1.049601 1.199323 1.237970 1.305812 1.078748 1.090212 1.156384 1.349622 1.464213 1.390481 1.395813 1.995821 1.348557 1.128089 1.610535 1.493127 1.377711 1.525540 2.074417 1.177529 1.342213 1.102835 1.111428 1.140065 1.625706 1.250239 1.323518 1.167621 1.145285 0.934691 0.866651 1.351752 1.018104 0.992821 1.269967 1.638919 1.255510 1.263212 1.124765 1.459474 1.283585 1.034202 1.520486 1.371840 1.213571 1.126145 1.314356 1.766184 1.330710 1.235591 1.284180 1.700362 1.413217 1.339260 1.823449 1.684114 1.754998 1.631098 1.800776 2.388162 1.493988 1.510736 1.431534 2.140243 2.042306 2.034361 2.078577 2.043601 2.312755 1.534011 2.107643 1.642768 1.712984 2.073088 1.960483 1.657366 2.048827 2.719063 2.099412 2.853263 2.770515 1.975452 2.273582 1.963927 2.741038 2.914460 2.817683 2.765197 2.934417 2.937084 3.136397 3.001062 2.966366 2.928565 2.927847 2.742694 2.959009 2.863576 2.615648 2.887491 2.745039 2.566900 2.687363 2.585463 2.652104 2.837620 2.687805 2.636966 2.864646 2.586185 2.795141 2.713852 2.832474 2.832629 2.893083 5.338963 57.407389 57.406209 57.410701 57.405501 57.408533 57.398426 57.372082 57.394621 57.396493 57.397570 57.398659 57.378599 105.843114 5.384554418545D+02 PT2030.800S 2017-12-18T08:22:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.263343 0.334704 -0.719311 -0.726690 -0.719919 -0.057149 -0.398303 0.424904 -0.408751 -0.420359 -0.234240 -0.232911 -0.254485 0.243255 0.225106 0.214735 0.234175 0.234353 0.201607 0.211817 0.226009 0.243244 0.243364 0.245643 0.238227 0.234263 0.225856 0.224500 0.229698 0.00000 -9.89681 -9.89631 -9.89617 -9.89587 -9.89479 -9.89352 -9.88970 -9.88852 -0.95565 -0.76845 -0.74235 -0.69936 -0.66482 -0.64341 -0.63445 -0.62892 -0.55810 -0.53738 -0.51253 -0.49414 -0.46009 -0.44386 -0.41598 -0.41033 -0.40139 -0.39058 -0.37272 -0.36644 -0.36440 -0.36261 -0.34179 -0.33617 -0.33082 -0.32711 -0.31677 -0.31574 -0.29709 -0.29094 -0.28862 -0.26774 -0.23817 -0.21678 -0.16687 -0.04977 -0.02712 0.02767 0.05249 0.06693 0.09070 0.10854 0.10973 0.11178 0.11857 0.12160 0.12990 0.14120 0.14670 0.15616 0.15657 0.16362 0.16547 0.17246 0.17566 0.18207 0.19577 0.20090 0.20758 0.22949 0.23084 0.24031 0.24699 0.26477 0.27284 0.27757 0.28028 0.28338 0.29549 0.29594 0.31334 0.32850 0.33156 0.34090 0.34180 0.35544 0.36360 0.36890 0.37321 0.37844 0.38639 0.38807 0.39488 0.40216 0.40664 0.42211 0.42761 0.44298 0.44696 0.44739 0.46486 0.48697 0.49286 0.51514 0.53846 0.54229 0.54686 0.58553 0.61576 0.63100 0.65405 0.66955 0.70296 0.73268 0.75200 0.82497 0.83471 0.87361 0.89742 0.91780 0.93629 0.94415 0.95064 0.97195 0.97386 0.99951 1.03682 1.05411 1.06639 1.07464 1.10168 1.10943 1.11695 1.13088 1.14277 1.15892 1.17948 1.21336 1.23854 1.23916 1.28936 1.30206 1.35932 1.44180 1.49423 1.77233 22.30113 22.47081 22.48910 22.56280 22.56954 22.61244 22.62486 22.63202 22.64938 22.69596 22.76077 22.78461 41.55634 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 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 -18.78283 -9.97498 -9.94702 -9.91083 -9.89819 -9.89681 -9.89631 -9.89617 -9.89587 -9.89479 -9.89352 -9.88970 -9.88852 -0.95565 -0.76845 -0.74235 -0.69936 -0.66482 -0.64341 -0.63445 -0.62892 -0.55810 -0.53738 -0.51253 -0.49414 -0.46009 -0.44386 -0.41598 -0.41033 -0.40139 -0.39058 -0.37272 -0.36644 -0.36440 -0.36261 -0.34179 -0.33617 -0.33082 -0.32711 -0.31677 -0.31574 -0.29709 -0.29094 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85934 0.94501 0.91829 0.96410 1.16644 1.28744 0.16139 0.37258 0.46972 1.17459 0.81397 0.75408 0.43991 0.74261 0.83186 0.89083 0.01652 0.01187 0.00764 1.17424 0.81430 0.72654 0.69173 0.92274 0.89539 0.89619 0.20466 0.19047 0.17623 1.17424 0.81425 0.72668 0.69752 0.88284 0.89745 0.93473 0.16146 0.17331 0.24138 1.17424 0.81430 0.72661 0.69141 0.92317 0.92032 0.87084 0.20374 0.22945 0.13766 1.17444 0.81410 0.77215 0.41137 0.81110 0.92515 0.81212 -0.04565 0.14861 0.22962 1.17429 0.81406 0.74156 0.54910 0.89814 0.92512 0.82091 0.04040 0.17587 0.26224 1.17441 0.81399 0.76063 0.40646 0.90886 0.91355 0.76614 -0.10190 -0.31767 0.19306 1.17439 0.81406 0.75156 0.54996 0.91719 0.92273 0.77047 0.06412 0.17783 0.25725 1.17436 0.81405 0.74884 0.55552 0.92458 0.91204 0.77903 0.13278 0.10946 0.25307 1.17442 0.81414 0.75441 0.52922 0.92723 0.91971 0.75707 0.07722 0.04171 0.24376 1.17442 0.81414 0.75534 0.51900 0.91509 0.92977 0.75768 -0.02382 0.13983 0.24636 1.17441 0.81419 0.75362 0.52815 0.93126 0.90523 0.76868 0.13617 -0.00114 0.24620 0.50828 0.25348 0.50837 0.27513 0.51167 0.27444 0.50906 0.25922 0.50901 0.25905 0.50944 0.29112 0.51172 0.27380 0.50838 0.27548 0.50835 0.25376 0.51851 0.26889 0.51177 0.25198 0.51646 0.25913 0.51895 0.27356 0.51674 0.26131 0.51676 0.26398 0.51621 0.25838 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276688 0.316121 -0.692494 -0.703847 -0.691756 -0.053013 -0.401676 0.482488 -0.399557 -0.403725 -0.238885 -0.227802 -0.256763 0.238233 0.216502 0.213890 0.231722 0.231936 0.199443 0.214486 0.216134 0.237892 0.212596 0.236254 0.224401 0.207491 0.221945 0.219263 0.225409 0.00000 -9.45118588e-01 6.49904584e-01 1.64539992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4023 1.6519 0.4182 2.9452 -66.6796 -73.8039 -83.2121 -4.0807 -1.6339 1.9059 7.8856 0.7613 -8.6469 -4.0807 -1.6339 1.9059 4.3271 -10.9600 -9.8026 18.3572 6.8795 -2.2988 -10.6871 -4.6464 -3.9103 4.3105 -4265.0428 -522.5288 -293.2264 24.9167 85.3839 64.5783 -17.6479 127.4457 -32.4459 -823.8608 -871.0512 -147.1637 9.4509 34.9525 25.8855 0 -541.3455476 5.36E-9 3.674E-6 5.8627645,0.5659942,-6.4287587,-3.033896,-1.2147527,1.4170235 C01 [X(C12H16O1)] -0.9451186 0.6499046 0.16454 @ -0.000001152 -0.000016063 0.000010880 -0.000008292 0.000010213 -0.000006598 0.000008228 0.000003243 -0.000005762 0.000001671 0.000002972 -0.000005091 0.000001511 -0.000000812 0.000004197 0.000001453 0.000005935 -0.000001403 -0.000002413 -0.000004652 -0.000002905 0.000007064 -0.000001117 0.000000322 0.000001388 0.000000157 0.000003921 -0.000000474 0.000002010 0.000001569 -0.000003779 -0.000003368 0.000001163 0.000004984 -0.000002870 0.000001634 -0.000005095 0.000001637 0.000001507 0.000001482 -0.000000160 0.000000097 -0.000001547 -0.000002095 -0.000000354 -0.000001492 0.000003436 0.000002641 0.000001491 0.000000379 -0.000002456 -0.000003376 0.000001093 -0.000002740 0.000000932 0.000002689 0.000001249 0.000001947 0.000002075 -0.000002961 0.000000112 0.000002609 -0.000000878 -0.000001410 0.000001144 -0.000001435 -0.000000801 0.000000921 0.000000872 -0.000003528 0.000000703 -0.000002360 -0.000002356 -0.000001031 0.000000475 0.000001733 -0.000002361 -0.000000525 0.000000253 -0.000000926 0.000001364 0.000000171 -0.000001654 0.000001049 0.000001296 -0.000004111 0.000002530 160.12779999999998 AuxInfo=1/0/N:3,4,5,13,11,12,9,10,7,6,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:29OCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s8;s8;s9;s10;s11s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000234733 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:3,4,5,13,11,12,9,10,7,6,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:29OCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s8;s8;s9;s10;s11s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25826.inp" -scrdir="/scratch/" chk=000234733-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 000234733 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000274 0.000056 0.036249 0.011168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.863931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.6425126573 162 376 162 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:3,4,5,13,11,12,9,10,7,6,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:29OCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s8;s8;s9;s10;s11s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.512320 0.000000 2.497365 1.544125 0.000000 2.377498 1.537558 2.543118 0.000000 2.496347 1.544146 2.565910 2.543395 0.000000 1.393711 2.497537 3.029424 3.704392 3.033014 0.000000 2.392743 3.760944 4.293514 4.761115 4.295371 1.364291 0.000000 3.787328 5.027580 5.360350 6.164065 5.366399 2.530085 1.471121 0.000000 4.876439 6.245373 6.646805 7.227286 6.643331 3.782024 2.491880 1.426466 0.000000 4.467389 5.412298 5.504379 6.756192 5.525539 3.076486 2.558856 1.428189 2.440168 0.000000 6.190951 7.492224 7.786053 8.561555 7.786357 4.996619 3.800480 2.474662 1.410522 2.822057 0.000000 5.870749 6.810213 6.833706 8.164864 6.854430 4.482404 3.840456 2.470034 2.813933 1.408823 2.439970 0.000000 6.620037 7.745576 7.877051 8.984668 7.887860 5.289679 4.337680 2.867676 2.449475 2.454638 1.413946 1.416511 0.000000 2.702580 2.186730 1.103797 2.778901 3.518812 3.289447 4.349878 5.443417 6.612818 5.733141 7.776585 7.040819 7.972866 0.000000 3.456424 2.183716 1.105058 2.800899 2.848465 4.071151 5.370112 6.417834 7.728643 6.467956 8.846354 7.766407 8.873109 1.792220 0.000000 2.828139 2.211863 1.104772 3.517352 2.816542 2.823566 4.056958 4.871712 6.228076 4.764576 7.238199 6.022136 7.160339 1.790192 1.783603 0.000000 2.599875 2.180939 3.501770 1.103365 2.769101 3.932405 4.826377 6.253854 7.208775 6.968142 8.568317 8.363970 9.089773 3.778714 3.819821 4.364209 0.000000 2.597889 2.181356 2.772008 1.103381 3.502096 3.928278 4.821978 6.247318 7.207422 6.954506 8.564778 8.350178 9.080598 2.550147 3.131891 3.791956 1.787897 0.000000 3.371550 2.184300 2.819242 1.104436 2.822362 4.611675 5.762775 7.122423 8.247833 7.591666 9.555409 8.992354 9.896930 3.164389 2.625231 3.837219 1.794866 1.794778 0.000000 2.820909 2.210666 2.819646 3.516626 1.104607 2.819961 4.050377 4.870303 6.215519 4.782988 7.230213 6.040033 7.165309 3.820829 3.201221 2.619488 3.786606 4.363201 3.841455 0.000000 3.456316 2.184143 2.844386 2.806256 1.105006 4.071910 5.370278 6.420350 7.723560 6.482109 8.843851 7.780360 8.878971 3.857126 2.681734 3.188375 3.134867 3.825488 2.634314 1.784103 0.000000 2.704511 2.186280 3.518715 2.774605 1.103765 3.301766 4.360326 5.461882 6.615167 5.776320 7.785832 7.083915 8.000050 4.350657 3.857706 3.821401 2.542022 3.774048 3.162224 1.790085 1.792472 0.000000 2.129970 2.635702 2.826655 4.090757 2.834394 1.098168 2.164507 2.839995 4.242150 2.841058 5.262187 4.211016 5.260121 3.322310 3.766113 2.268427 4.459753 4.455408 4.816126 2.272687 3.767652 3.340564 0.000000 2.574921 4.080369 4.777983 4.757517 4.774945 2.102846 1.097911 2.196973 2.663667 3.510262 4.072866 4.666938 4.903648 4.684802 5.849656 4.760736 4.675657 4.673587 5.833983 4.748658 5.847373 4.685830 3.105618 0.000000 4.893277 6.361761 6.895041 7.138375 6.882439 4.045884 2.681715 2.179718 1.097292 3.435711 2.173840 3.911220 3.440753 6.767012 7.991019 6.641645 7.021424 7.025834 8.208560 6.619003 7.978961 6.752800 4.735279 2.383250 0.000000 4.161859 4.834848 4.794692 6.284048 4.829796 2.806748 2.811471 2.193542 3.442569 1.096482 3.918331 2.162893 3.438519 5.160527 5.671622 3.947581 6.596201 6.577155 7.010933 3.986023 5.696916 5.224179 2.200989 3.890094 4.354062 0.000000 7.048959 8.413092 8.754017 9.393428 8.749263 5.935846 4.664897 3.461740 2.173343 3.918201 1.096169 3.436706 2.179833 8.684592 9.830219 8.256779 9.341324 9.340731 10.419922 8.242972 9.823525 8.685062 6.290645 4.741378 2.496723 5.014499 0.000000 6.547322 7.312731 7.204196 8.746580 7.233067 5.157170 4.726385 3.458369 3.910404 2.170966 3.434853 1.096479 2.179622 7.487988 8.046949 6.285609 9.010206 8.992656 9.490384 6.314630 8.067856 7.543972 4.677275 5.636107 5.007693 2.479620 4.345407 0.000000 7.708768 8.808392 8.893790 10.068875 8.905813 6.368754 5.433149 3.963225 3.444356 3.447142 2.184567 2.185679 1.095551 8.992105 9.868863 8.130937 10.177744 10.167843 10.968991 8.137519 9.875695 9.021458 6.283976 5.977967 4.347501 4.339540 2.518555 2.515149 0.000000 C12H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:3,4,5,13,11,12,9,10,7,6,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:29OCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s8;s8;s9;s10;s11s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2881170 0.2908535 0.2742201 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= 6105 NPrTT= 30702 LenC2= 5539 LenP2D= 18509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.00D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.066775538133 -541.155364137122 -0.088588598990 -541.308706167043 -0.153342029921 -541.047780400977 0.260925766066 -541.314670571496 -0.266890170518 -541.345555031923 -0.030884460427 -541.345591404181 -0.000036372258 -541.345625860575 -0.000034456394 -541.345631158202 -0.000005297627 -541.345535474465 0.000095683737 -541.345535651839 -0.000000177374 -541.345535630324 0.000000021515 -541.345535772369 -0.000000142045 -541.345535786423 -0.000000014054 -541.345535786840 -0.000000000417 -541.345535786948 -0.000000000108 -541.345535786957 -0.000000000009 -541.345535786959 -0.000000000002 -541.345535787 18 5.384553773406e+02 -2.717636940583e+03 9.081935147982e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340046. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.08D-15 1.11D-09 XBig12= 6.03D+02 2.05D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.08D-15 1.11D-09 XBig12= 1.50D+02 2.57D+00. 87 vectors produced by pass 2 Test12= 6.08D-15 1.11D-09 XBig12= 4.94D-01 8.62D-02. 87 vectors produced by pass 3 Test12= 6.08D-15 1.11D-09 XBig12= 1.35D-04 1.48D-03. 47 vectors produced by pass 4 Test12= 6.08D-15 1.11D-09 XBig12= 2.32D-08 1.79D-05. 3 vectors produced by pass 5 Test12= 6.08D-15 1.11D-09 XBig12= 2.17D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 6.08D-15 1.11D-09 XBig12= 6.78D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 400 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.470 -0.686 126.715 0.107 0.032 77.892 420.848 -3.641 246.113 0.298 0.188 114.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1172.400S 2017-12-18T08:27:23.000+01:00 -18.78282 -9.97498 -9.94702 -9.91085 -9.89819 -9.89682 -9.89630 -9.89617 -9.89588 -9.89480 -9.89353 -9.88971 -9.88852 -0.95564 -0.76845 -0.74236 -0.69936 -0.66483 -0.64341 -0.63445 -0.62893 -0.55810 -0.53739 -0.51254 -0.49414 -0.46009 -0.44387 -0.41598 -0.41034 -0.40139 -0.39058 -0.37272 -0.36644 -0.36439 -0.36261 -0.34179 -0.33617 -0.33083 -0.32712 -0.31678 -0.31575 -0.29710 -0.29094 -0.28862 -0.26774 -0.23817 -0.21678 -0.16687 -0.04976 -0.02714 0.02766 0.05249 0.06693 0.09070 0.10854 0.10973 0.11177 0.11856 0.12159 0.12988 0.14119 0.14669 0.15617 0.15658 0.16361 0.16548 0.17244 0.17566 0.18207 0.19577 0.20089 0.20758 0.22948 0.23083 0.24027 0.24697 0.26472 0.27284 0.27751 0.28026 0.28336 0.29548 0.29584 0.31333 0.32845 0.33154 0.34085 0.34179 0.35541 0.36359 0.36889 0.37319 0.37843 0.38627 0.38801 0.39483 0.40217 0.40663 0.42208 0.42761 0.44296 0.44696 0.44734 0.46485 0.48697 0.49286 0.51517 0.53843 0.54227 0.54689 0.58553 0.61579 0.63100 0.65403 0.66972 0.70296 0.73268 0.75201 0.82497 0.83471 0.87363 0.89742 0.91780 0.93632 0.94410 0.95062 0.97185 0.97385 0.99951 1.03692 1.05407 1.06640 1.07463 1.10165 1.10943 1.11689 1.13088 1.14278 1.15890 1.17946 1.21336 1.23854 1.23918 1.28932 1.30199 1.35928 1.44174 1.49423 1.77230 22.30112 22.47081 22.48910 22.56280 22.56953 22.61244 22.62487 22.63201 22.64937 22.69596 22.76076 22.78460 41.55635 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276719 0.316115 -0.692290 -0.703994 -0.691778 -0.052907 -0.401784 0.482363 -0.399575 -0.403621 -0.238840 -0.227891 -0.256730 0.238177 0.216443 0.213854 0.231767 0.231979 0.199484 0.214501 0.216130 0.237897 0.212556 0.236281 0.224435 0.207503 0.221934 0.219309 0.225399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.276719 0.316115 -0.023815 -0.040763 -0.023250 0.159649 -0.165502 0.482363 -0.175140 -0.196118 -0.016906 -0.008582 -0.031331 0.00000 -9.71913572e-01 6.31245483e-01 9.07697266e-03 2.36469719e+02 -6.86326515e-01 1.26714733e+02 1.07362111e-01 3.24585527e-02 7.78917591e+01 -14.7779 -7.8668 -6.6816 -0.0002 0.0003 0.0004 18.6930 44.6521 69.4643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7086 44.4623 69.4618 83.2846 137.9968 188.0114 197.9599 222.1557 234.0787 243.2288 277.8047 322.3221 328.6946 403.6489 416.7085 426.5680 430.8449 511.9153 522.7730 590.3453 616.7927 695.3811 729.8443 761.2428 810.0288 826.3033 842.7236 878.7451 901.5339 905.3303 918.3020 940.5401 947.5192 969.1202 985.8445 988.2342 1020.2021 1024.7258 1028.2965 1077.5641 1112.7092 1170.5643 1181.3326 1191.3079 1227.2151 1249.5074 1261.8042 1297.6358 1314.1360 1332.8120 1377.2584 1379.1305 1381.7244 1403.0143 1439.3854 1447.0627 1461.8732 1463.8150 1473.5827 1475.9514 1485.4836 1492.4398 1579.0673 1612.4436 1658.5148 2986.0488 2988.7383 2995.8317 3078.8455 3083.1308 3092.6583 3093.6920 3099.1760 3102.0678 3102.7669 3114.9791 3116.6584 3120.2504 3133.1302 3141.6223 3161.5448 3.2984 3.2041 3.9355 3.1321 1.2154 1.6122 3.0901 1.1559 1.1089 3.0947 4.1960 2.7500 2.6485 2.8047 3.0187 2.6992 2.7995 2.9460 3.4206 5.2995 6.4227 1.6881 5.1683 1.7929 3.3756 1.7904 1.3289 4.0908 1.4083 1.5962 1.5847 1.1957 1.1994 1.3867 6.1179 1.3134 1.4199 1.8297 1.6256 1.9133 3.6334 1.0614 2.0867 1.1167 1.7046 3.0537 2.9575 2.0167 1.3307 1.3010 1.2290 1.4092 3.7359 1.2078 2.3811 1.0488 1.0498 1.0478 1.0618 1.0624 2.3418 1.0537 5.6819 6.0303 5.6036 1.0355 1.0355 1.0358 1.0994 1.0985 1.1008 1.0995 1.0970 1.0955 1.1000 1.0847 1.0876 1.0873 1.0912 1.0962 1.1014 0.0004 0.0037 0.0112 0.0128 0.0136 0.0336 0.0713 0.0336 0.0358 0.1079 0.1908 0.1683 0.1686 0.2692 0.3088 0.2894 0.3062 0.4549 0.5508 1.0882 1.4396 0.4809 1.6220 0.6121 1.3050 0.7202 0.5561 1.8612 0.6744 0.7708 0.7873 0.6232 0.6344 0.7673 3.5032 0.7557 0.8707 1.1320 1.0128 1.3090 2.6505 0.8569 1.7158 0.9337 1.5125 2.8090 2.7743 2.0008 1.3540 1.3617 1.3735 1.5792 4.2023 1.4008 2.9066 1.2940 1.3218 1.3228 1.3584 1.3636 3.0446 1.3828 8.3473 9.2375 9.0815 5.4397 5.4500 5.4772 6.1401 6.1522 6.2033 6.1998 6.2082 6.2113 6.2394 6.2014 6.2246 6.2368 6.3113 6.3744 6.4861 0.3479 1.0944 0.2202 0.1097 0.2366 0.7024 0.5690 0.1502 0.0063 0.4729 0.1788 0.6091 1.7297 0.0008 0.2951 0.2831 2.3506 16.3804 7.7306 5.3565 0.0666 46.6451 20.8600 52.5532 15.8463 0.8132 0.0955 29.7149 1.3335 0.2729 1.4998 61.9545 7.9850 0.9361 3.3936 2.4567 1.0562 18.1980 1.2672 100.0879 508.0457 4.6560 142.0956 1.1633 44.5363 33.3027 52.0345 2.3646 6.2435 4.4480 33.2495 26.1239 12.5742 18.9989 10.2114 1.0864 0.0928 0.8233 5.8560 12.8111 14.0606 14.9316 4.1739 51.3219 255.8901 17.2233 17.6615 19.5138 1.2354 53.1775 4.9519 2.5203 64.1542 45.4673 36.6089 6.6916 2.9448 25.0385 8.4615 59.7807 27.7505 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.02 -0.03 0.13 0.11 0.00 0.00 -0.06 0.04 -0.13 0.10 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.16 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