Gaussian 09 GINC-KIMIK2132 CBGUSER 000069165 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,7,8,13,14,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15391.inp" -scrdir="/scratch/" chk=000069165.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 9 23 10 24 4 5 7 6 8 9 15 10 16 11 17 12 18 13 14 13 19 14 20 21 22 1.3611 0.9727 1.361 0.9726 1.4466 1.3949 1.3949 1.3949 1.395 1.3947 1.087 1.3947 1.0871 1.3948 1.0865 1.3948 1.0865 1.3948 1.3949 1.3949 1.0862 1.395 1.0861 1.0866 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 1 1 5 2 2 6 7 7 13 8 8 14 9 9 11 10 10 12 1 2 3 3 3 4 4 4 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 14 14 14 23 24 5 7 7 6 8 8 9 15 15 10 16 16 11 17 17 12 18 18 5 13 13 6 14 14 13 19 19 14 20 20 11 21 21 12 22 22 108.9051 108.9033 120.0165 119.9853 119.9981 120.0165 119.9834 120.0001 119.999 122.2583 117.7165 120.0041 122.2533 117.7166 120.0007 122.6214 117.3511 119.9987 122.6156 117.359 120.0115 119.9836 120.0048 120.0229 119.9796 119.9975 119.9971 120.0301 119.9713 119.9951 120.028 119.9753 120.0002 120.7224 119.2773 120.0045 120.725 119.2704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 15 15 4 4 16 16 3 3 17 17 4 4 18 18 1 1 5 5 2 2 6 6 7 7 19 19 8 8 20 20 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 10 10 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 5 13 6 14 6 8 6 8 9 15 9 15 11 17 11 17 10 16 10 16 12 18 12 18 1 13 1 13 2 14 2 14 13 19 13 19 14 20 14 20 11 21 11 21 12 22 12 22 9 21 9 21 10 22 10 22 179.985 0.0559 179.9763 0.0571 -30.1687 149.9131 149.9119 -30.0062 -179.9289 -1.8323 -0.0096 178.087 179.9196 -2.016 0.0002 178.0647 -179.9256 -1.8259 -0.0075 178.0922 179.9196 -2.0131 0.0015 178.0688 -179.9207 0.0084 1.8975 -178.1735 -179.9175 0.0017 1.8978 -178.183 0.0104 179.5629 -178.1543 1.3982 0.0104 179.5597 -178.1567 1.3926 179.9313 0.0393 0.0022 -179.8898 179.9293 0.0308 0.0102 -179.8884 -0.0116 179.882 -179.5644 0.3292 -0.0162 179.8839 -179.5658 0.3343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5043 LenP2D= 17497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.51D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01163 0.01941 0.01959 0.02153 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02160 0.02162 0.02164 0.02166 0.02205 0.02207 0.02221 0.14558 0.15626 0.15989 0.15992 0.15999 0.15999 0.16000 0.16000 0.16028 0.16951 0.21558 0.22000 0.22093 0.23476 0.23495 0.23819 0.24959 0.24999 0.25000 0.25323 0.35137 0.35157 0.35199 0.35221 0.35228 0.35250 0.35264 0.35686 0.37967 0.40847 0.42284 0.42563 0.42770 0.44431 0.46438 0.46473 0.46475 0.46483 0.46497 0.46686 0.48620 0.51339 0.52736 0.52833 0.52865 RFO step: Lambda=-2.04809483D-07. 1 2 3 0.00193480 0.00000137 0.00000000 0.00000079 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.65963 1.86952 2.65963 1.86952 2.82172 2.67875 2.69140 2.67875 2.69140 2.66602 2.06755 2.66602 2.06755 2.66370 2.06855 2.66370 2.06855 2.67525 2.67525 2.66982 2.07030 2.66982 2.07030 2.07423 2.07423 1.93445 1.93445 2.10364 2.10811 2.07144 2.10364 2.10811 2.07144 2.10159 2.11570 2.06541 2.10159 2.11570 2.06541 2.10216 2.09121 2.08922 2.10216 2.09121 2.08922 2.03225 2.14054 2.11036 2.03224 2.14054 2.11036 2.10919 2.09020 2.08373 2.10919 2.09020 2.08373 2.07162 2.10729 2.10427 2.07162 2.10729 2.10427 -3.13294 -0.00059 -3.13295 -0.00060 -0.57077 2.57029 2.57029 -0.57184 3.14006 -0.03566 -0.00102 3.10645 3.14153 -0.03711 -0.00058 3.10396 3.14006 -0.03566 -0.00102 3.10645 3.14153 -0.03711 -0.00058 3.10396 3.13508 0.00255 0.02664 -3.10589 3.13507 0.00255 0.02664 -3.10588 0.00068 3.13093 -3.10390 0.02635 0.00068 3.13093 -3.10390 0.02635 -3.13437 0.00766 -0.00242 3.13961 -3.13437 0.00766 -0.00242 3.13961 0.00081 -3.14122 -3.12948 0.01167 0.00081 -3.14122 -3.12948 0.01167 0.00003 -0.00004 0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00005 0.00000 0.00005 0.00001 0.00005 0.00001 -0.00003 -0.00003 0.00008 -0.00002 0.00008 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00008 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 -0.00005 0.00004 0.00000 -0.00005 0.00004 0.00000 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00008 0.00025 -0.00008 -0.00019 -0.00006 0.00014 -0.00006 0.00014 0.00009 -0.00001 0.00009 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00009 -0.00008 0.00018 -0.00002 0.00018 -0.00002 -0.00004 -0.00004 -0.00019 -0.00019 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00009 0.00011 -0.00001 -0.00009 0.00011 -0.00001 0.00006 0.00005 -0.00011 0.00006 0.00005 -0.00011 0.00014 -0.00017 0.00003 0.00014 -0.00017 0.00003 -0.00017 0.00015 0.00002 -0.00017 0.00015 0.00002 0.00011 0.00015 -0.00026 0.00011 0.00015 -0.00026 0.00016 0.00002 0.00016 0.00002 -0.00099 -0.00122 -0.00122 -0.00144 -0.00013 0.00016 0.00009 0.00038 -0.00004 0.00023 -0.00026 0.00001 -0.00013 0.00016 0.00009 0.00038 -0.00004 0.00023 -0.00026 0.00001 -0.00003 0.00011 -0.00031 -0.00017 -0.00003 0.00011 -0.00031 -0.00017 0.00024 0.00019 -0.00004 -0.00008 0.00024 0.00019 -0.00004 -0.00008 0.00001 0.00002 -0.00014 -0.00012 0.00001 0.00002 -0.00014 -0.00013 -0.00003 -0.00005 0.00001 0.00000 -0.00003 -0.00005 0.00001 0.00000 -0.00005 -0.00001 -0.00005 -0.00002 0.00006 -0.00002 -0.00012 -0.00002 -0.00012 0.00004 0.00001 0.00004 0.00001 0.00012 0.00006 0.00012 0.00006 -0.00007 -0.00007 0.00007 -0.00006 0.00007 -0.00006 0.00010 0.00010 0.00010 0.00010 0.00023 -0.00027 0.00004 0.00023 -0.00027 0.00004 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 -0.00001 -0.00006 0.00006 -0.00001 -0.00006 0.00006 0.00019 -0.00009 -0.00010 0.00019 -0.00009 -0.00010 -0.00008 0.00014 -0.00006 -0.00008 0.00014 -0.00006 0.00010 0.00014 -0.00024 0.00010 0.00014 -0.00024 -0.00020 0.00028 -0.00020 0.00029 -0.00204 -0.00145 -0.00146 -0.00087 0.00031 0.00021 -0.00026 -0.00036 0.00012 -0.00009 0.00069 0.00048 0.00031 0.00021 -0.00026 -0.00036 0.00012 -0.00009 0.00069 0.00048 0.00023 -0.00025 0.00033 -0.00014 0.00023 -0.00025 0.00033 -0.00015 -0.00063 -0.00037 -0.00041 -0.00016 -0.00063 -0.00037 -0.00041 -0.00016 -0.00019 -0.00028 0.00032 0.00023 -0.00019 -0.00028 0.00032 0.00023 0.00012 0.00021 -0.00014 -0.00005 0.00012 0.00021 -0.00014 -0.00005 0.00019 -0.00010 0.00019 -0.00010 -0.00013 -0.00009 0.00002 -0.00009 0.00002 0.00012 0.00000 0.00012 0.00000 0.00008 0.00004 0.00008 0.00004 -0.00016 -0.00016 0.00025 -0.00008 0.00025 -0.00008 0.00007 0.00007 -0.00009 -0.00009 0.00018 -0.00028 0.00010 0.00018 -0.00028 0.00010 -0.00004 0.00006 -0.00001 -0.00004 0.00006 -0.00001 0.00005 -0.00001 -0.00005 0.00005 -0.00001 -0.00004 0.00033 -0.00027 -0.00006 0.00033 -0.00027 -0.00006 -0.00025 0.00030 -0.00004 -0.00025 0.00030 -0.00004 0.00021 0.00029 -0.00050 0.00021 0.00029 -0.00050 -0.00004 0.00030 -0.00004 0.00031 -0.00303 -0.00267 -0.00267 -0.00231 0.00018 0.00036 -0.00017 0.00002 0.00007 0.00014 0.00042 0.00049 0.00018 0.00037 -0.00017 0.00002 0.00008 0.00014 0.00043 0.00049 0.00020 -0.00013 0.00002 -0.00031 0.00020 -0.00014 0.00002 -0.00032 -0.00039 -0.00018 -0.00045 -0.00024 -0.00039 -0.00018 -0.00045 -0.00024 -0.00018 -0.00025 0.00018 0.00010 -0.00019 -0.00026 0.00018 0.00011 0.00008 0.00016 -0.00013 -0.00005 0.00008 0.00016 -0.00013 -0.00005 2.65983 1.86942 2.65983 1.86942 2.82159 2.67867 2.69142 2.67867 2.69142 2.66614 2.06755 2.66614 2.06755 2.66378 2.06858 2.66378 2.06858 2.67509 2.67509 2.67007 2.07022 2.67007 2.07022 2.07430 2.07430 1.93436 1.93436 2.10382 2.10783 2.07153 2.10382 2.10783 2.07153 2.10154 2.11576 2.06540 2.10154 2.11576 2.06540 2.10222 2.09120 2.08917 2.10222 2.09120 2.08917 2.03257 2.14027 2.11030 2.03257 2.14027 2.11030 2.10894 2.09050 2.08369 2.10894 2.09050 2.08369 2.07183 2.10758 2.10378 2.07183 2.10758 2.10378 -3.13298 -0.00028 -3.13299 -0.00029 -0.57380 2.56762 2.56762 -0.57415 3.14024 -0.03530 -0.00118 3.10647 -3.14158 -0.03697 -0.00015 3.10445 3.14024 -0.03530 -0.00118 3.10647 -3.14158 -0.03697 -0.00015 3.10445 3.13528 0.00241 0.02666 -3.10620 3.13528 0.00241 0.02666 -3.10620 0.00029 3.13075 -3.10435 0.02610 0.00029 3.13075 -3.10435 0.02611 -3.13456 0.00740 -0.00224 3.13972 -3.13456 0.00740 -0.00224 3.13972 0.00089 -3.14107 -3.12961 0.01162 0.00089 -3.14107 -3.12961 0.01162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000027 0.006254 0.001935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.442879e-07 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 9 23 10 24 4 5 7 6 8 9 15 10 16 11 17 12 18 13 14 13 19 14 20 21 22 1.4074 0.9893 1.4074 0.9893 1.4932 1.4175 1.4242 1.4175 1.4242 1.4108 1.0941 1.4108 1.0941 1.4096 1.0946 1.4096 1.0946 1.4157 1.4157 1.4128 1.0956 1.4128 1.0956 1.0976 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 10 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 1 1 5 2 2 6 7 7 13 8 8 14 9 9 11 10 10 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 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0.0|-DE/DX = -0.0001 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 23 23 24 24 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 15 15 4 4 16 16 3 3 17 17 4 4 18 18 1 1 5 5 2 2 6 6 7 7 19 19 8 8 20 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 10 10 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 5 13 6 14 6 8 6 8 9 15 9 15 11 17 11 17 10 16 10 16 12 18 12 18 1 13 1 13 2 14 2 14 13 19 13 19 14 20 14 20 11 21 11 21 12 22 12 22 9 21 9 21 10 22 10 -179.5044 -0.0336 -179.505 -0.0344 -32.703 147.2666 147.2666 -32.7638 179.912 -2.0433 -0.0582 177.9865 -180.0033 -2.1262 -0.0332 177.8439 179.912 -2.0434 -0.0582 177.9864 -180.0034 -2.1263 -0.0333 177.8439 179.6266 0.146 1.5265 -177.9542 179.6265 0.1461 1.5264 -177.954 0.0389 179.389 -177.8406 1.5095 0.039 179.3891 -177.8406 1.5096 -179.5863 0.4388 -0.1386 179.8865 -179.5862 0.439 -0.1387 179.8864 0.0463 -179.9788 -179.3061 0.6688 0.0464 -179.9788 -179.3062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:11,12,7,8,13,14,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.103357 0.000000 3.658575 4.848014 0.000000 4.847927 3.658652 1.446573 0.000000 2.386806 5.133829 1.394899 2.461127 0.000000 5.133732 2.386893 2.461127 1.394899 2.910862 0.000000 4.150729 6.026737 1.394890 2.460733 2.416005 3.676681 0.000000 6.026713 4.150863 2.460780 1.394973 3.676744 2.416101 2.908903 0.000000 1.361074 6.482664 2.415890 3.739402 1.394744 4.283491 2.789656 4.835946 0.000000 6.482558 1.361021 3.739437 2.415947 4.283501 1.394739 4.835942 2.789843 5.666937 0.000000 3.658406 7.210532 2.415980 3.739239 2.789731 4.836749 1.394834 4.281397 2.415952 6.095355 0.000000 7.210492 3.658521 3.739270 2.416029 4.836797 2.789814 4.281397 1.394834 6.095359 2.416171 5.664815 0.000000 2.386525 7.405596 2.789679 4.236251 2.415880 5.080252 2.415938 5.078676 1.394806 6.443365 1.394891 6.442199 0.000000 7.405501 2.386525 4.236251 2.789679 5.080252 2.415880 5.078653 2.415987 6.443346 1.394915 6.442181 1.394975 7.025929 0.000000 2.590380 4.581827 2.178532 2.719458 1.087034 2.670735 3.415600 4.015982 2.130083 3.949761 3.875838 4.959530 3.384852 4.932779 0.000000 4.581610 2.590575 2.719378 2.178495 2.670616 1.087052 4.015839 3.415682 3.949652 2.130094 4.959387 3.875944 4.932681 3.384907 2.181922 0.000000 5.235983 6.231015 2.181816 2.724872 3.417373 4.020882 1.086528 2.675036 3.875038 4.963934 2.125722 3.953343 3.381808 4.936764 4.342854 4.563522 0.000000 6.230870 5.236063 2.724788 2.181781 4.020814 3.417363 2.674947 1.086466 4.963793 3.875172 3.953245 2.125760 4.936658 3.381872 4.563518 4.342799 2.191248 0.000000 4.536969 8.134537 3.400522 4.613081 3.875932 5.779982 2.154509 4.942370 3.400088 6.977185 1.086219 6.300823 2.153934 7.199148 4.961998 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79290 -18.79289 -9.96332 -9.96330 -9.90975 -9.90953 -9.90431 -9.90430 -9.90195 -9.90192 -9.89486 -9.89485 -9.89280 -9.89278 -0.99295 -0.99291 -0.79943 -0.77541 -0.71339 -0.68420 -0.67685 -0.65653 -0.58900 -0.56677 -0.55941 -0.53558 -0.51562 -0.46472 -0.45951 -0.44477 -0.43568 -0.40547 -0.40143 -0.38233 -0.38013 -0.36741 -0.36506 -0.35030 -0.33353 -0.32631 -0.31563 -0.31163 -0.29426 -0.29304 -0.28722 -0.24830 -0.21006 -0.19988 -0.19159 -0.05886 -0.02796 -0.02208 0.00624 0.03889 0.03897 0.09575 0.09743 0.10062 0.12196 0.12976 0.13977 0.14894 0.15763 0.17151 0.17668 0.18169 0.21019 0.21769 0.22325 0.23208 0.23698 0.24528 0.26762 0.26919 0.28216 0.30264 0.30873 0.31200 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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3.438833 4.054954 1.094629 2.762867 3.909670 5.020681 2.171221 4.054173 3.441404 5.036965 4.361936 4.573296 0.000000 6.292865 5.315499 2.753305 2.185641 4.054955 3.438834 2.762870 1.094629 5.020683 3.909670 4.054175 2.171220 5.036967 3.441403 4.573297 4.361937 2.281210 0.000000 4.640515 8.244165 3.450127 4.707464 3.914532 5.883962 2.172595 5.083991 3.426627 7.101225 1.095557 6.456435 2.171501 7.362384 5.007814 6.042896 2.495893 4.553322 0.000000 8.244168 4.640515 4.707464 3.450126 5.883962 3.914532 5.083991 2.172595 7.101225 3.426626 6.456435 1.095557 7.362384 2.171501 6.042897 5.007814 4.553319 2.495892 6.979995 0.000000 2.746556 8.571520 3.953352 5.446542 3.455007 6.285799 3.449864 6.296094 2.190304 7.674257 2.185875 7.682214 1.097638 8.302255 4.338924 6.056013 4.347424 6.045490 2.508664 8.417864 0.000000 8.571522 2.746556 5.446542 3.953352 6.285799 3.455007 6.296094 3.449865 7.674257 2.190303 7.682214 2.185875 8.302255 1.097638 6.056013 4.338923 6.045488 4.347424 8.417864 2.508665 9.399892 0.000000 0.989305 8.117428 4.435969 5.752381 3.238291 6.145860 4.697561 6.901712 1.987472 7.521431 3.936061 8.147836 2.537076 8.435019 3.547100 5.603573 5.776757 6.962049 4.662601 9.041549 2.384349 9.493058 0.000000 8.117427 0.989305 5.752381 4.435970 6.145859 3.238291 6.901714 4.697563 7.521430 1.987473 8.147837 3.936064 8.435019 2.537079 5.603570 3.547098 6.962049 5.776758 9.041550 4.662604 9.493057 2.384352 9.084993 0.000000 1.4749832 0.3706051 0.3053407 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5460 NPrTT= 28290 LenC2= 5020 LenP2D= 17333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.50D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -612.677411520175 -612.758087240653 -0.080675720477 -612.895141143195 -0.137053902543 -612.903609867829 -0.008468724634 -612.914730535372 -0.011120667543 -612.915622542180 -0.000892006808 -612.915643022575 -0.000020480395 -612.915648790573 -0.000005767999 -612.915595722222 0.000053068351 -612.915595414776 0.000000307446 -612.915595880013 -0.000000465237 -612.915595887992 -0.000000007978 -612.915595891009 -0.000000003018 -612.915595891081 -0.000000000072 -612.915595891100 -0.000000000019 -612.915595891099 0.000000000001 -612.915595891 16 6.108909187539e+02 -3.025285897139e+03 1.003638932772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.01085794e-05 -7.28497102e-01 5.10848517e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000008216 0.030545965 0.008590583 -0.000065728 0.030585671 -0.008607493 -0.001705587 0.002194577 0.000717444 0.001749027 0.002132989 -0.000701461 -0.005133794 0.014867868 0.004055067 0.005118070 0.014894295 -0.004064314 -0.009143103 -0.017342225 -0.005102961 0.009123201 -0.017231244 0.005066788 0.008134360 -0.015231810 -0.004881734 -0.008101160 -0.015370033 0.004937571 -0.003144926 -0.004705839 -0.001044428 0.003116449 -0.004564868 0.001009979 -0.010974990 -0.010589547 -0.003331458 0.010970789 -0.010594646 0.003320779 0.003548910 0.002919347 0.001407903 -0.003542487 0.002911604 -0.001408218 0.006669387 -0.001820927 -0.000677391 -0.006679538 -0.001860056 0.000690820 -0.003329988 -0.004861976 -0.001693595 0.003382999 -0.004933736 0.001714564 -0.008736253 0.001158475 -0.000017734 0.008669648 0.001168860 0.000013558 -0.015864944 0.002867914 0.000094086 0.015931441 0.002859340 -0.000088355 0.030585671 0.008718607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.928589961084 -612.928624913508 -0.000034952424 -612.928624313642 0.000000599866 -612.928625229366 -0.000000915724 -612.928625242268 -0.000000012902 -612.928625249165 -0.000000006897 -612.928625249332 -0.000000000167 -612.928625249400 -0.000000000068 -612.928625249397 0.000000000003 -612.928625249 9 6.098750294426e+02 -2.994655521025e+03 9.889924660702e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792729 -18.792729 -9.969274 -9.969261 -9.920079 -9.919949 -9.911508 -9.911498 -9.910674 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0.707469 0.710651 0.716033 0.748458 0.785355 0.797856 0.860713 0.870421 0.896819 0.933047 0.938457 0.950376 0.957805 0.968582 1.009238 1.013736 1.054505 1.058764 1.066792 1.076311 1.148648 1.157758 1.213422 1.242937 1.251761 1.307697 1.311891 1.449013 1.453924 1.716037 1.717577 22.248614 22.428384 22.525859 22.544316 22.556646 22.623299 22.634462 22.693805 22.694132 22.706727 22.767671 22.789620 41.517214 41.518438 29.116962 29.116990 15.956216 15.957612 15.955724 15.953387 15.955165 15.956260 15.954726 15.955379 15.952729 15.953745 15.953946 15.955211 2.580559 2.581128 1.523369 1.557782 1.621242 1.682380 1.697584 1.718900 1.541110 1.545524 1.663318 1.603751 1.499042 1.531876 1.261070 1.332865 1.443519 1.522019 1.415908 1.235255 1.255962 1.267026 1.343489 1.570990 1.449226 1.770084 1.788829 1.540890 1.776597 1.791685 1.468885 1.177334 1.288525 1.643254 1.552483 1.407134 1.522150 1.493317 1.661661 1.480102 1.469615 1.710470 1.409632 1.494396 1.649584 1.268725 1.175949 1.430933 1.374785 1.794027 2.143289 1.317780 1.591184 1.565255 1.124169 1.099070 1.201055 1.390081 1.415940 1.341821 1.283490 1.621545 1.234603 1.216658 1.905910 1.269110 1.451423 1.472490 1.297886 1.847017 1.809586 1.617822 1.746603 1.677621 2.021101 1.727639 1.755402 1.501520 1.957880 2.456659 2.218315 1.822938 1.989111 2.216561 1.557523 1.937103 2.025493 1.644263 1.931628 1.734557 2.174545 2.308222 1.948657 3.072439 2.486300 2.534818 3.174681 2.331264 2.044511 2.371169 2.416439 2.559589 2.861698 2.525084 2.500491 2.333613 2.347263 2.996341 3.014200 2.727803 2.716959 2.891314 3.023695 3.035931 2.951234 2.630203 2.823080 3.009339 2.832375 2.745201 3.120354 2.551477 2.508849 2.942771 2.658273 2.778536 2.680781 2.699622 2.865779 2.906937 5.076405 5.070411 57.410423 57.404728 57.408423 57.404383 57.410941 57.402151 57.398009 57.399460 57.399890 57.394414 57.385459 57.377370 105.845695 105.845738 6.098750294426D+02 PT627S Sat Jun 3 14:09:03 2017 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 O O C C C C C C C C C C C C H H H H H H H H H H -0.415684 -0.415630 0.421620 0.421529 -0.537911 -0.537874 -0.437292 -0.437254 0.322576 0.322540 -0.213497 -0.213586 -0.456517 -0.456472 0.266959 0.266940 0.244082 0.244110 0.229241 0.229309 0.220874 0.220805 0.355560 0.355574 0.00000 -9.91995 -9.91151 -9.91150 -9.91067 -9.91067 -9.90172 -9.90171 -9.90119 -9.90118 -0.97015 -0.97014 -0.78883 -0.76870 -0.70677 -0.67890 -0.67329 -0.65496 -0.58214 -0.56056 -0.55097 -0.53426 -0.50580 -0.46145 -0.45303 -0.44094 -0.42837 -0.40228 -0.39982 -0.38113 -0.37936 -0.35887 -0.35428 -0.34373 -0.33533 -0.32561 -0.31642 -0.30371 -0.29529 -0.29422 -0.28337 -0.24650 -0.21089 -0.20033 -0.19404 -0.06294 -0.03306 -0.02909 -0.00421 0.03221 0.03239 0.08872 0.09070 0.09216 0.11623 0.12174 0.13621 0.14419 0.14698 0.15857 0.16236 0.16994 0.19327 0.20858 0.20864 0.22572 0.23046 0.23633 0.25408 0.26523 0.28245 0.28482 0.29566 0.30007 0.30787 0.31378 0.33255 0.33965 0.34413 0.36071 0.36674 0.36966 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79273 -18.79273 -9.96927 -9.96926 -9.92008 -9.91995 -9.91151 -9.91150 -9.91067 -9.91067 -9.90172 -9.90171 -9.90119 -9.90118 -0.97015 -0.97014 -0.78883 -0.76870 -0.70677 -0.67890 -0.67329 -0.65496 -0.58214 -0.56056 -0.55097 -0.53426 -0.50580 -0.46145 -0.45303 -0.44094 -0.42837 -0.40228 -0.39982 -0.38113 -0.37936 -0.35887 -0.35428 -0.34373 -0.33533 -0.32561 -0.31642 -0.30371 -0.29529 -0.29422 -0.28337 -0.24650 -0.21089 -0.20033 -0.19404 -0.06294 -0.03306 -0.02909 -0.00421 0.03221 0.03239 0.08872 0.09070 0.09216 0.11623 0.12174 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13231 0.85944 0.94875 0.90003 1.02635 1.12443 1.30235 0.23210 0.39061 0.52239 1.13231 0.85944 0.94875 0.90003 1.02635 1.12443 1.30235 0.23210 0.39061 0.52239 1.17438 0.81387 0.75635 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0.24358 0.51603 0.25977 0.51603 0.25977 0.51317 0.26509 0.51317 0.26509 0.48507 0.16077 0.48507 0.16077 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 O O C C C C C C C C C C C C H H H H H H H H H H -0.438760 -0.438759 0.378786 0.378786 -0.508826 -0.508826 -0.423309 -0.423309 0.295110 0.295110 -0.197773 -0.197772 -0.411101 -0.411100 0.265646 0.265646 0.240117 0.240117 0.224203 0.224203 0.221746 0.221746 0.354160 0.354160 0.00000 -1.01480883e-06 -6.93290662e-01 -1.65925432e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.7622 0.0000 1.7622 -47.3567 -80.7540 -87.4716 -0.0001 2.1987 0.0001 24.5041 -8.8932 -15.6109 -0.0001 2.1987 0.0001 0.0010 -25.5545 -0.0003 0.0002 26.0843 0.0004 0.0001 1.6558 -0.0003 -5.3963 -2263.5118 -892.1931 -168.5308 0.0029 -22.7729 0.0065 -0.0037 -14.9738 -0.0034 -663.7469 -655.6786 -181.4586 0.0011 28.6365 0.0034 0 -612.9286252 5.929E-9 5.25E-5 18.2181933,-6.6118979,-11.6062955,-0.0001109,1.6346952,0.0000589 C01 [X(C12H10O2)] -0.000001 -0.6932907 -0.0000017 @ -0.000100937 -0.000006185 -0.000017685 0.000101495 -0.000005811 0.000017846 -0.000007524 0.000034980 -0.000005450 0.000007319 0.000035590 0.000005470 0.000049747 -0.000073910 0.000018362 -0.000049278 -0.000074536 -0.000018196 0.000076277 0.000046760 0.000000935 -0.000075825 0.000046497 -0.000000888 -0.000005155 0.000012965 0.000026644 0.000004288 0.000012944 -0.000027121 -0.000056498 -0.000158909 -0.000064645 0.000056618 -0.000158926 0.000064605 0.000047900 0.000164924 0.000046280 -0.000047940 0.000165043 -0.000046106 -0.000004185 0.000004294 -0.000003716 0.000004114 0.000004381 0.000003738 -0.000004807 -0.000017141 0.000006820 0.000004624 -0.000017063 -0.000006899 -0.000006036 0.000027173 0.000005282 0.000005956 0.000027226 -0.000005227 -0.000026921 -0.000044741 -0.000012734 0.000026994 -0.000044882 0.000012747 0.000040059 0.000009711 0.000006507 -0.000040284 0.000009614 -0.000006571 176.12719999999996 AuxInfo=1/0/N:11,12,7,8,13,14,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000069165 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,7,8,13,14,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7366.inp" -scrdir="/scratch/" chk=000069165-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000165 0.000052 0.009700 0.003638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.436581e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.8594293065 160 376 160 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,12,7,8,13,14,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.153214 0.000000 3.708625 4.922021 0.000000 4.922022 3.708624 1.493190 0.000000 2.395688 5.222999 1.417533 2.527740 0.000000 5.223000 2.395686 2.527741 1.417533 3.012854 0.000000 4.221337 6.127474 1.424227 2.536728 2.444565 3.762724 0.000000 6.127475 4.221337 2.536728 1.424226 3.762723 2.444565 3.030740 0.000000 1.407417 6.580495 2.454478 3.823310 1.410797 4.397817 2.815501 4.943647 0.000000 6.580497 1.407417 3.823310 2.454478 4.397817 1.410798 4.943647 2.815500 5.795255 0.000000 3.744132 7.315949 2.459635 3.829596 2.819012 4.939815 1.409569 4.414561 2.433285 6.217757 0.000000 7.315951 3.744132 3.829596 2.459634 4.939815 2.819012 4.414560 1.409568 6.217757 2.433284 5.810750 0.000000 2.476790 7.527512 2.855714 4.348904 2.459008 5.213482 2.454626 5.223687 1.415680 6.592896 1.412810 6.600620 0.000000 7.527515 2.476791 4.348905 2.855715 5.213483 2.459009 5.223688 2.454628 6.592897 1.415680 6.600621 1.412811 7.204618 0.000000 2.574197 4.665153 2.194140 2.765744 1.094102 2.766987 3.448587 4.074661 2.157045 4.057406 3.912284 5.037352 3.435461 5.047918 0.000000 4.665155 2.574194 2.765743 2.194140 2.766988 1.094101 4.074661 3.448586 4.057406 2.157045 5.037352 3.912283 5.047917 3.435461 2.297712 0.000000 5.315498 6.292861 2.185640 2.753303 3.438832 4.054953 1.094629 2.762867 3.909670 5.020681 2.171220 4.054172 3.441403 5.036966 4.361936 4.573295 0.000000 6.292865 5.315499 2.753306 2.185642 4.054955 3.438834 2.762870 1.094629 5.020683 3.909670 4.054175 2.171220 5.036967 3.441404 4.573298 4.361937 2.281210 0.000000 4.640514 8.244165 3.450126 4.707464 3.914531 5.883961 2.172595 5.083991 3.426627 7.101224 1.095556 6.456434 2.171501 7.362384 5.007814 6.042896 2.495893 4.553322 0.000000 8.244167 4.640515 4.707464 3.450126 5.883961 3.914531 5.083990 2.172595 7.101225 3.426626 6.456435 1.095557 7.362383 2.171501 6.042897 5.007813 4.553319 2.495892 6.979995 0.000000 2.746556 8.571519 3.953352 5.446542 3.455007 6.285799 3.449864 6.296093 2.190305 7.674257 2.185875 7.682213 1.097638 8.302255 4.338924 6.056013 4.347423 6.045490 2.508664 8.417864 0.000000 8.571522 2.746557 5.446543 3.953352 6.285799 3.455007 6.296094 3.449865 7.674258 2.190304 7.682214 2.185876 8.302255 1.097638 6.056014 4.338924 6.045488 4.347424 8.417864 2.508665 9.399892 0.000000 0.989305 8.117427 4.435969 5.752381 3.238291 6.145860 4.697561 6.901712 1.987471 7.521431 3.936062 8.147836 2.537076 8.435020 3.547099 5.603573 5.776756 6.962049 4.662602 9.041548 2.384350 9.493058 0.000000 8.117427 0.989306 5.752381 4.435970 6.145859 3.238292 6.901714 4.697563 7.521430 1.987473 8.147838 3.936064 8.435019 2.537078 5.603571 3.547099 6.962049 5.776759 9.041550 4.662604 9.493057 2.384352 9.084993 0.000000 C12H10O2 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,7,8,13,14,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4749834 0.3706051 0.3053407 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= 5460 NPrTT= 28290 LenC2= 5020 LenP2D= 17333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.50D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -612.710119454898 -612.779457416446 -0.069337961548 -612.911280572639 -0.131823156192 -612.919570154238 -0.008289581600 -612.927339868068 -0.007769713830 -612.928621155049 -0.001281286981 -612.928650121601 -0.000028966551 -612.928654993857 -0.000004872256 -612.928625243146 0.000029750711 -612.928625027283 0.000000215864 -612.928625373588 -0.000000346305 -612.928625385032 -0.000000011444 -612.928625388766 -0.000000003734 -612.928625388844 -0.000000000078 -612.928625388875 -0.000000000031 -612.928625388861 0.000000000014 -612.928625389 16 6.098750305541e+02 -2.994655579973e+03 9.889924947237e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.25D-15 1.33D-09 XBig12= 4.90D+02 1.28D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.25D-15 1.33D-09 XBig12= 6.86D+01 2.35D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 4.14D-01 7.23D-02. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 1.99D-04 1.49D-03. 55 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 3.90D-08 1.60D-05. 10 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 3.29D-12 2.56D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 1.04D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.252 0.000 140.689 5.050 0.000 61.836 390.379 0.000 315.543 10.665 0.000 98.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT919.200S Sat Jun 3 14:13:33 2017 -18.79273 -18.79273 -9.96927 -9.96926 -9.92008 -9.91995 -9.91151 -9.91150 -9.91067 -9.91067 -9.90172 -9.90171 -9.90119 -9.90118 -0.97015 -0.97014 -0.78883 -0.76870 -0.70677 -0.67890 -0.67329 -0.65496 -0.58214 -0.56056 -0.55097 -0.53426 -0.50580 -0.46145 -0.45303 -0.44094 -0.42837 -0.40228 -0.39982 -0.38113 -0.37936 -0.35887 -0.35428 -0.34373 -0.33533 -0.32561 -0.31642 -0.30371 -0.29529 -0.29422 -0.28337 -0.24650 -0.21089 -0.20033 -0.19404 -0.06294 -0.03306 -0.02909 -0.00421 0.03221 0.03239 0.08872 0.09070 0.09216 0.11623 0.12174 0.13621 0.14419 0.14699 0.15857 0.16236 0.16994 0.19327 0.20858 0.20864 0.22572 0.23046 0.23633 0.25408 0.26523 0.28245 0.28482 0.29566 0.30007 0.30787 0.31378 0.33255 0.33965 0.34413 0.36071 0.36674 0.36966 0.37097 0.37502 0.38354 0.38571 0.38834 0.40358 0.41035 0.41067 0.42131 0.44150 0.44378 0.45453 0.45856 0.47267 0.47508 0.47924 0.51014 0.51888 0.54653 0.54798 0.58406 0.61066 0.62383 0.63512 0.63737 0.64803 0.66056 0.66692 0.69618 0.70747 0.71065 0.71603 0.74846 0.78536 0.79786 0.86071 0.87042 0.89682 0.93305 0.93846 0.95038 0.95780 0.96858 1.00924 1.01374 1.05451 1.05876 1.06679 1.07631 1.14865 1.15776 1.21342 1.24294 1.25176 1.30770 1.31189 1.44901 1.45392 1.71604 1.71758 22.24861 22.42838 22.52586 22.54432 22.55665 22.62330 22.63446 22.69381 22.69413 22.70673 22.76767 22.78962 41.51721 41.51844 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 O O C C C C C C C C C C C C H H H H H H H H H H -0.438759 -0.438760 0.378787 0.378787 -0.508823 -0.508823 -0.423309 -0.423309 0.295109 0.295109 -0.197772 -0.197771 -0.411100 -0.411101 0.265643 0.265644 0.240116 0.240116 0.224203 0.224202 0.221746 0.221746 0.354160 0.354160 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.084599 -0.084599 0.378787 0.378787 -0.243180 -0.243180 -0.183193 -0.183193 0.295109 0.295109 0.026431 0.026431 -0.189354 -0.189354 0.00000 -6.65218272e-07 -6.93287981e-01 -4.93582605e-06 2.18251581e+02 -2.16494091e-05 1.40689168e+02 5.04952267e+00 -8.93139305e-06 6.18361223e+01 -8.7649 -0.0005 -0.0002 0.0006 2.0955 4.7219 48.4531 85.5840 102.9639 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 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 48.4527 85.5817 102.9637 221.2833 230.1974 243.5385 291.6443 293.2591 357.8422 359.1945 406.3087 420.5735 461.7112 472.3871 515.2881 524.8077 561.5761 617.3106 629.9148 692.4200 693.5407 700.4766 773.9303 784.2280 813.7341 863.9305 872.8472 886.6767 893.5475 923.0069 959.5454 960.3984 981.2358 986.9872 1045.9304 1091.3310 1091.5561 1144.2862 1149.4568 1177.5044 1182.7824 1199.8099 1238.1849 1296.1829 1303.8224 1308.2820 1382.4423 1386.1847 1452.1991 1458.9379 1473.8857 1501.3716 1579.5225 1592.9889 1627.6712 1628.0740 3117.3619 3117.4548 3138.2864 3140.9187 3159.0820 3162.2849 3163.9439 3167.7724 3582.8917 3583.0147 5.3383 4.3764 5.3862 4.4174 4.4287 4.4156 5.8396 6.0037 1.1168 1.1130 4.0823 3.3014 3.0117 3.4728 6.8383 7.3236 4.5787 7.0914 4.1713 2.0793 3.8295 2.3514 1.5493 1.5987 7.5647 1.3715 1.4300 1.4703 1.8152 3.1749 1.3198 1.3467 6.1132 5.6523 1.9353 1.5622 1.7495 1.3843 1.3734 1.0763 1.1210 1.5600 2.4767 1.3803 1.3277 3.2097 5.2203 8.6157 3.0163 2.3837 2.8074 3.1153 5.7321 6.9756 6.3510 6.1800 1.0881 1.0881 1.0903 1.0906 1.0963 1.0954 1.0945 1.0935 1.0660 1.0660 0.0074 0.0189 0.0336 0.1274 0.1383 0.1543 0.2926 0.3042 0.0843 0.0846 0.3971 0.3441 0.3783 0.4566 1.0698 1.1884 0.8508 1.5922 0.9752 0.5874 1.0853 0.6798 0.5467 0.5793 2.9513 0.6031 0.6419 0.6811 0.8539 1.5936 0.7160 0.7318 3.4679 3.2441 1.2474 1.0962 1.2281 1.0679 1.0692 0.8793 0.9240 1.3231 2.2371 1.3663 1.3298 3.2368 5.8781 9.7540 3.7478 2.9894 3.5932 4.1373 8.4259 10.4294 9.9135 9.6514 6.2299 6.2307 6.3265 6.3390 6.4460 6.4539 6.4552 6.4650 8.0624 8.0633 0.0120 6.5571 1.6972 0.7661 0.2174 0.0015 3.9287 0.2170 24.6103 263.0103 16.1709 2.5926 0.8633 7.9887 3.2459 2.4920 5.3839 4.8375 0.3569 51.3341 0.1472 6.2904 115.2307 8.6760 60.1332 2.7031 0.1683 33.6607 21.8038 48.9339 1.2389 0.0083 1.8767 0.9846 16.0685 30.6364 0.0967 141.4143 244.3235 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