Gaussian 09 GINC-KIMIK2020 CBGUSER 000026439 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 187.55879999999996 0 1 AuxInfo=1/0/N:12,6,7,8,9,11,13,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22ClOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s1s4;s10;s2;s3s11;s6;s7;s8;s9;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30002.inp" -scrdir="/scratch/" chk=000026439.chk nprocshared=4 mem=7GB #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 000026439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 10 5 12 13 6 7 10 8 9 8 14 9 15 16 17 11 13 18 19 20 21 22 1.7405 1.3609 1.4269 1.2259 1.3948 1.3949 1.4542 1.3949 1.3949 1.3949 1.0876 1.3949 1.0875 1.0846 1.0866 1.3479 1.4801 1.0862 1.0952 1.0953 1.0949 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 4 10 10 13 2 2 2 19 19 20 3 3 11 2 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 12 12 12 13 13 13 12 7 10 10 8 9 9 8 14 14 9 15 15 6 16 16 7 17 17 4 11 11 13 18 18 19 20 21 20 21 21 11 22 22 117.0758 119.9977 119.9987 120.0037 120.0081 119.9941 119.9978 120.0094 120.8447 119.146 119.997 120.9114 119.0916 119.9939 123.8349 116.1712 120.0042 120.3224 119.6734 115.2553 118.7218 126.0228 123.2482 120.6171 116.1347 111.5535 111.5582 107.167 112.2685 106.9751 106.964 121.7175 120.1517 118.1308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 7 7 10 10 6 6 10 10 6 6 7 7 2 2 9 9 2 2 8 8 4 4 14 14 4 4 15 15 1 1 4 4 10 10 18 18 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 5 5 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 8 9 19 20 21 8 14 8 14 9 15 9 15 1 11 1 11 6 16 6 16 7 17 7 17 5 16 5 16 5 17 5 17 13 18 13 18 3 22 3 22 -0.0093 -179.9695 63.2248 -63.2264 -179.9953 0.0152 -179.9783 179.9609 -0.0326 -0.0057 179.9754 -179.9515 0.0297 -90.0081 90.0063 89.9377 -90.048 -179.9677 0.023 -0.0075 179.9832 179.9771 -0.0247 0.0169 -179.9849 -0.0086 -180.0 179.985 -0.0064 -0.0103 179.9915 -179.9918 0.01 0.0142 -179.9909 179.9994 -0.0058 -179.9683 0.0372 0.0366 -179.9579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4527 LenP2D= 15333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.54D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.01022 0.01333 0.01708 0.01916 0.01980 0.02136 0.02151 0.02152 0.02156 0.02160 0.02166 0.02170 0.02202 0.02312 0.02394 0.07400 0.09874 0.10734 0.12068 0.14361 0.15617 0.15910 0.16013 0.16045 0.16065 0.16129 0.16203 0.16788 0.21596 0.22064 0.22365 0.23069 0.23812 0.24679 0.25696 0.27779 0.32606 0.32979 0.33999 0.34036 0.34215 0.34385 0.34943 0.35169 0.35238 0.35394 0.35972 0.37354 0.39750 0.41652 0.42537 0.44985 0.46155 0.46231 0.47114 0.48811 0.54499 0.59600 0.87771 RFO step: Lambda=-2.65342227D-07. 1 2 3 0.00127409 0.00000133 0.00000000 0.00000096 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 3.49093 2.63321 2.77625 2.39467 2.69530 2.69741 2.77617 2.68468 2.68200 2.65625 2.06869 2.64692 2.06672 2.06683 2.06690 2.59379 2.77187 2.07276 2.09105 2.09097 2.07707 2.10458 2.05996 2.05567 2.09207 2.13543 2.17640 2.01622 2.09054 2.12102 2.09351 2.06828 2.11592 2.08340 2.08382 2.08695 2.11416 2.08200 2.09613 2.07014 2.11691 2.00754 2.05761 2.21804 2.21760 2.06157 2.00393 1.93914 1.93920 1.83210 1.91862 1.91637 1.91673 2.13991 2.11392 2.02935 -0.01071 3.13948 1.08313 -1.05884 -3.12969 0.01477 -3.09715 -3.12052 0.05075 -0.01704 3.13311 3.11808 -0.01496 -2.82115 0.31957 0.32704 -2.81542 -3.14090 -0.01287 -0.00824 3.11979 3.13947 -0.00232 0.00601 -3.13578 -0.00238 -3.13065 3.10996 -0.01832 0.00691 -3.13448 3.13995 -0.00144 0.05569 -3.07139 -3.08501 0.07110 -3.13970 0.00431 -0.01221 3.13179 -0.00008 0.00008 -0.00003 0.00001 -0.00001 0.00002 0.00019 -0.00006 -0.00001 0.00003 -0.00003 0.00000 -0.00005 -0.00003 -0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00012 -0.00002 -0.00009 0.00011 0.00003 -0.00005 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00009 -0.00008 -0.00001 -0.00008 0.00002 0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00006 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00019 -0.00008 -0.00010 -0.00002 0.00000 -0.00002 0.00007 0.00004 -0.00006 -0.00004 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00006 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00002 0.00006 -0.00003 0.00011 -0.00007 0.00003 0.00008 -0.00010 0.00005 0.00005 -0.00009 0.00005 0.00001 -0.00006 0.00002 0.00006 -0.00008 0.00019 0.00000 -0.00019 0.00010 0.00007 -0.00017 0.00000 0.00004 0.00002 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 0.00005 -0.00008 -0.00007 0.00004 0.00002 0.00002 -0.00003 -0.00009 -0.00004 -0.00009 0.00013 0.00011 0.00014 0.00012 -0.00016 -0.00008 -0.00017 -0.00009 0.00003 0.00006 0.00002 0.00006 0.00007 0.00005 0.00007 0.00006 -0.00004 -0.00008 0.00002 -0.00002 -0.00015 -0.00013 -0.00013 -0.00011 -0.00011 -0.00023 -0.00019 -0.00031 -0.00008 -0.00008 0.00003 0.00004 -0.00039 0.00012 -0.00007 0.00008 0.00001 -0.00001 0.00042 -0.00009 0.00001 0.00010 -0.00011 0.00001 -0.00010 -0.00005 -0.00002 0.00000 -0.00009 -0.00008 -0.00002 0.00001 -0.00002 -0.00002 0.00041 0.00002 -0.00023 0.00021 0.00011 -0.00018 0.00007 0.00001 -0.00013 0.00012 -0.00002 0.00000 0.00002 -0.00006 -0.00005 0.00011 -0.00001 -0.00007 0.00007 0.00015 -0.00028 0.00013 -0.00039 0.00019 0.00019 0.00018 -0.00004 0.00003 -0.00004 -0.00007 -0.00007 0.00019 -0.00012 -0.00007 0.00010 -0.00025 -0.00023 -0.00028 -0.00020 -0.00035 -0.00072 -0.00010 -0.00047 0.00015 0.00000 -0.00011 -0.00027 -0.00101 -0.00253 -0.00075 -0.00226 -0.00001 -0.00003 0.00035 0.00033 -0.00023 -0.00037 -0.00055 -0.00070 0.00011 0.00013 0.00046 0.00048 0.00030 0.00045 0.00045 0.00061 -0.00211 -0.00171 -0.00056 -0.00016 0.00100 0.00037 0.00061 -0.00002 -0.00058 0.00005 -0.00017 0.00006 0.00001 -0.00003 0.00049 -0.00005 -0.00005 0.00005 -0.00009 0.00005 -0.00011 -0.00004 -0.00002 0.00001 -0.00002 -0.00008 -0.00001 0.00001 -0.00002 -0.00002 0.00040 -0.00006 -0.00021 0.00027 0.00008 -0.00008 0.00000 0.00004 -0.00005 0.00002 0.00002 0.00005 -0.00007 -0.00001 -0.00004 0.00006 0.00001 0.00000 -0.00001 0.00034 -0.00028 -0.00006 -0.00028 0.00026 0.00002 0.00017 0.00000 0.00005 -0.00004 -0.00010 -0.00010 0.00015 -0.00013 -0.00002 0.00002 -0.00031 -0.00019 -0.00026 -0.00018 -0.00039 -0.00081 -0.00014 -0.00056 0.00028 0.00011 0.00002 -0.00015 -0.00117 -0.00261 -0.00091 -0.00235 0.00002 0.00004 0.00037 0.00038 -0.00016 -0.00033 -0.00048 -0.00064 0.00007 0.00005 0.00048 0.00047 0.00015 0.00032 0.00032 0.00049 -0.00223 -0.00194 -0.00076 -0.00047 0.00092 0.00030 0.00063 0.00001 3.49035 2.63325 2.77608 2.39473 2.69531 2.69739 2.77667 2.68462 2.68195 2.65630 2.06860 2.64697 2.06661 2.06679 2.06688 2.59380 2.77185 2.07268 2.09104 2.09098 2.07706 2.10456 2.06037 2.05562 2.09185 2.13569 2.17647 2.01614 2.09054 2.12106 2.09347 2.06830 2.11595 2.08346 2.08375 2.08693 2.11412 2.08205 2.09614 2.07014 2.11690 2.00787 2.05732 2.21798 2.21732 2.06183 2.00395 1.93931 1.93920 1.83215 1.91858 1.91627 1.91664 2.14007 2.11378 2.02933 -0.01069 3.13916 1.08294 -1.05911 -3.12987 0.01438 -3.09796 -3.12066 0.05019 -0.01676 3.13322 3.11811 -0.01510 -2.82232 0.31696 0.32613 -2.81777 -3.14088 -0.01284 -0.00787 3.12017 3.13931 -0.00265 0.00553 -3.13642 -0.00231 -3.13060 3.11044 -0.01785 0.00706 -3.13416 3.14027 -0.00095 0.05346 -3.07332 -3.08577 0.07063 -3.13878 0.00460 -0.01158 3.13181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000037 0.007258 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.601003e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 10 5 12 13 6 7 10 8 9 8 14 9 15 16 17 11 13 18 19 20 21 22 1.8473 1.3934 1.4691 1.2672 1.4263 1.4274 1.4691 1.4207 1.4193 1.4056 1.0947 1.4007 1.0937 1.0937 1.0938 1.3726 1.4668 1.0969 1.1065 1.1065 1.0991 1.1137 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 4 10 10 13 2 2 2 19 19 20 3 3 11 2 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 12 12 12 13 13 13 12 7 10 10 8 9 9 8 14 14 9 15 15 6 16 16 7 17 17 4 11 11 13 18 18 19 20 21 20 21 21 11 22 22 118.0272 117.7815 119.8666 122.351 124.6983 115.5209 119.779 121.5255 119.9496 118.5037 121.2335 119.3703 119.3944 119.5732 121.1327 119.2896 120.0995 118.6105 121.2901 115.0234 117.8922 127.0843 127.0593 118.1193 114.8167 111.1043 111.1079 104.9714 109.9286 109.7997 109.8207 122.6081 121.1186 116.2731 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 12 5 5 5 7 7 10 10 6 6 10 10 6 6 7 7 2 2 9 9 2 2 8 8 4 4 14 14 4 4 15 15 1 1 4 4 10 10 18 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 5 5 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 8 9 19 20 21 8 14 8 14 9 15 9 15 1 11 1 11 6 16 6 16 7 17 7 17 5 16 5 16 5 17 5 17 13 18 13 18 3 22 3 -0.6136 179.8787 62.0585 -60.6673 -179.3178 0.8462 -177.4538 -178.7925 2.9075 -0.976 179.514 178.6531 -0.8569 -161.6401 18.3101 18.7383 -161.3115 -179.9602 -0.7375 -0.4721 178.7506 179.8781 -0.1331 0.3445 -179.6667 -0.1361 -179.3732 178.1877 -1.0494 0.396 -179.5926 179.9058 -0.0827 3.1907 -175.9775 -176.7582 4.0736 -179.8915 0.2468 -0.6998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.55879999999996 AuxInfo=1/0/N:12,6,7,8,9,11,13,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22ClOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s1s4;s10;s2;s3s11;s6;s7;s8;s9;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.539030 0.000000 4.233405 8.807828 0.000000 2.702593 4.150719 4.862918 0.000000 5.228650 1.360907 7.489825 2.789812 0.000000 3.509136 3.658449 5.635553 1.394802 2.415939 0.000000 3.508584 3.658451 5.635743 1.394869 2.416101 2.415898 0.000000 4.725690 2.386722 6.927070 2.416076 1.394861 1.394911 2.789841 0.000000 4.725129 2.386609 6.927219 2.415967 1.394923 2.789604 1.394891 2.415997 0.000000 1.740521 5.604947 3.592894 1.454228 4.244041 2.467495 2.467615 3.746668 3.746644 0.000000 2.664744 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 0.74383 1.22402 0.97460 1.00982 1.08811 0.93583 1.80226 1.79572 1.79069 0.22694 0.22779 0.22804 0.92173 0.83490 0.77250 0.90165 0.81843 0.70455 1.13221 0.85946 0.94012 0.88022 1.02926 1.18890 1.25453 0.19176 0.34099 0.41467 1.13251 0.85917 0.97910 0.84488 1.24132 1.02214 1.11687 0.33713 0.32125 0.32582 1.17423 0.81393 0.75197 0.35356 0.89315 0.89583 0.86841 -0.21177 -0.05134 0.05292 1.17440 0.81400 0.78046 0.26182 0.78172 0.91649 0.86953 -0.03016 -0.00492 0.08654 1.17437 0.81395 0.75280 0.55480 0.92472 0.87236 0.82834 0.07990 0.17427 0.20779 1.17437 0.81401 0.75493 0.53317 0.92626 0.87433 0.82511 0.07351 0.18061 0.18431 1.17426 0.81409 0.74849 0.50869 0.93075 0.88591 0.84904 0.05619 0.18395 0.20924 1.17430 0.81410 0.75002 0.52336 0.92295 0.87906 0.84861 0.05275 0.16683 0.21086 1.17447 0.81369 0.75566 0.67783 0.96159 0.79842 0.79964 0.05514 0.17298 0.06812 1.17438 0.81402 0.75831 0.47469 0.90442 0.83936 0.88378 0.02396 0.18547 0.16849 1.17427 0.81430 0.74882 0.68135 0.91109 0.83854 0.91947 0.19923 0.11896 0.16043 1.17458 0.81401 0.80075 0.43560 0.90096 0.76739 0.84721 0.09350 0.14266 0.13444 0.51825 0.22963 0.51738 0.22599 0.51911 0.22342 0.51423 0.22600 0.50970 0.20418 0.51630 0.25726 0.51629 0.25752 0.51578 0.22929 0.51746 0.28835 5.1760 -0.6194 -1.4605 5.4137 -93.4896 -79.3870 -83.1644 -13.0036 2.3303 5.7410 -8.1426 5.9600 2.1826 -13.0036 2.3303 5.7410 210.8742 -18.1428 35.4074 24.3932 -3.0551 -43.3317 15.1883 -5.3688 13.8799 -2.2555 -4408.3160 -439.4795 -446.9781 -257.6980 62.2771 72.9033 44.4590 -65.5586 33.2704 -749.4164 -777.0096 -135.8446 56.2192 -11.7902 22.9955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:12,6,7,8,9,11,13,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22ClOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s1s4;s10;s2;s3s11;s6;s7;s8;s9;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.706211 0.000000 4.420377 8.953144 0.000000 2.804764 4.242869 4.944009 0.000000 5.393528 1.393432 7.590294 2.852622 0.000000 4.126491 3.749970 5.260098 1.426289 2.442375 0.000000 3.085297 3.675177 6.185267 1.427410 2.443382 2.443290 0.000000 5.251629 2.492741 6.635573 2.471163 1.420670 1.405626 2.827376 0.000000 4.469088 2.379080 7.388763 2.464320 1.419253 2.819309 1.400689 2.456702 0.000000 1.847323 5.711778 3.679596 1.469088 4.321333 2.505874 2.537702 3.805170 3.819578 0.000000 2.769280 6.629883 2.400141 2.544399 5.248367 3.033041 3.810713 4.429715 4.991230 1.372576 0.000000 7.812915 1.469129 9.507153 5.159351 2.454354 4.300044 4.896221 2.895384 3.729390 6.595111 7.313013 0.000000 3.155712 8.079683 1.267206 3.918862 6.692460 4.484617 5.069100 5.886700 6.339738 2.542069 1.466813 8.775149 0.000000 4.501870 4.639761 4.656613 2.188988 3.426500 1.094706 3.442037 2.154714 3.913535 2.724470 2.738675 4.942722 4.093489 0.000000 2.616498 4.537634 6.354434 2.182864 3.431341 3.437374 1.093663 3.921029 2.159116 2.764999 4.108186 5.853596 5.154919 4.352612 0.000000 6.224776 2.787278 7.096546 3.453190 2.195734 2.162462 3.920892 1.093722 3.455640 4.667775 5.075894 2.594752 6.499234 2.463187 5.014541 0.000000 5.059647 2.560662 8.338115 3.461640 2.167311 3.912841 2.179356 3.438806 1.093755 4.713934 5.951933 4.027327 7.243188 5.006912 2.505610 4.350426 0.000000 3.786268 6.428727 2.611087 2.783938 5.104551 2.746525 4.161305 4.072477 5.133523 2.122779 1.096858 6.915695 2.169145 2.153962 4.682880 4.525917 6.166280 0.000000 7.859005 2.133880 9.382823 5.221251 2.784019 4.234283 5.133265 2.889127 4.102451 6.602008 7.256280 1.106536 8.688306 4.738228 6.130101 2.390514 4.525734 6.838580 0.000000 7.955638 2.133891 9.225715 5.204700 2.774316 4.220377 5.123108 2.878005 4.095023 6.577369 7.140125 1.106493 8.595897 4.736709 6.120732 2.393629 4.522135 6.615112 1.812016 0.000000 8.707451 2.049576 10.583191 6.133181 3.324163 5.363214 5.710240 3.965025 4.428083 7.588634 8.363240 1.099140 9.827054 6.037833 6.586985 3.688913 4.484022 7.992391 1.804575 1.804773 0.000000 2.676753 8.498269 2.074816 4.256144 7.106330 5.085545 5.193327 6.471357 6.550862 2.788642 2.199561 9.329210 1.113696 4.867026 5.054247 7.194009 7.352288 3.135915 9.260583 9.244894 10.347923 0.000000 1.5728473 0.2991172 0.2534111 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4509 LenP2D= 15186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.24D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -995.872774999069 -995.185680367014 0.687094632054 -995.858087690652 -0.672407323638 -996.121877991138 -0.263790300485 -996.123281633909 -0.001403642771 -996.130055547983 -0.006773914074 -996.130800429693 -0.000744881710 -996.131091362404 -0.000290932711 -996.131168004286 -0.000076641882 -996.131179439130 -0.000011434844 -996.131181129817 -0.000001690687 -996.131280353634 -0.000099223817 -996.131280314445 0.000000039189 -996.131280350684 -0.000000036239 -996.131280460563 -0.000000109879 -996.131280483241 -0.000000022678 -996.131280483729 -0.000000000487 -996.131280483745 -0.000000000016 -996.131280483735 0.000000000010 -996.131280484 19 9.931959152294e+02 -3.955871858119e+03 1.160494324506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03639017e+00 -2.43676620e-01 -5.74619048e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008339965 0.028392134 -0.038351808 0.018995216 0.020375748 0.018678281 -0.038385159 -0.026827110 0.031727202 -0.007763128 -0.003233978 -0.001160505 -0.002993822 -0.009295594 -0.007929970 0.002440286 -0.005993182 -0.004870268 0.006649628 0.009444348 0.007525983 -0.013092665 -0.013911237 -0.012524132 0.001284634 0.013522482 0.010833902 0.002188768 -0.014495551 0.019625888 -0.014727123 -0.001723971 0.000735968 0.020256556 -0.006412553 -0.001584455 0.030355202 0.012630387 -0.013722409 -0.003878560 -0.002512757 -0.002607680 -0.003709282 0.002899979 0.001570887 0.006233412 -0.001985184 -0.000296360 0.004718519 0.002233476 0.002701512 0.002781945 -0.002986092 0.004286924 -0.003397421 -0.002973274 -0.007825614 -0.004387730 -0.007704750 -0.001661311 0.003570539 0.003880659 0.003524504 0.001200151 0.006676017 -0.008676539 0.038385159 0.012918319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.155980330465 -996.156069707351 -0.000089376885 -996.156068975242 0.000000732109 -996.156070335992 -0.000001360750 -996.156061664589 0.000008671403 -996.156061713679 -0.000000049090 -996.156061613796 0.000000099883 -996.156061798053 -0.000000184257 -996.156061815563 -0.000000017510 -996.156061816045 -0.000000000483 -996.156061816110 -0.000000000064 -996.156061816115 -0.000000000005 -996.156061816 12 9.922515413468e+02 -3.921938321306e+03 1.144054545574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719645 -18.819412 -18.755455 -9.998340 -9.993467 -9.980371 -9.971053 -9.946414 -9.938954 -9.933689 -9.932538 -9.926904 -9.926607 -9.198658 -7.024152 -7.011053 -7.010303 -0.995687 -0.942180 -0.824283 -0.793181 -0.727894 -0.705356 -0.702227 -0.660783 -0.596403 -0.579867 -0.545221 -0.508320 -0.502282 -0.464370 -0.459683 -0.435068 -0.425378 -0.420971 -0.404855 -0.392528 -0.376318 -0.372563 -0.358127 -0.352708 -0.351207 -0.335258 -0.327040 -0.302936 -0.298128 -0.285685 -0.254059 -0.251753 -0.211709 -0.199565 -0.117597 -0.062821 -0.049117 -0.029883 0.014445 0.022327 0.071845 0.075051 0.088884 0.105344 0.125589 0.134406 0.140400 0.149057 0.150357 0.155225 0.164860 0.175673 0.191815 0.197260 0.212139 0.232925 0.238052 0.253570 0.261046 0.269634 0.275754 0.278892 0.299255 0.307727 0.320008 0.325579 0.334341 0.335919 0.352710 0.356943 0.360264 0.377700 0.387056 0.395997 0.402999 0.408932 0.417327 0.423914 0.432016 0.439532 0.458606 0.481783 0.486862 0.521151 0.524309 0.555752 0.584644 0.601057 0.620926 0.640009 0.671953 0.683443 0.710271 0.715394 0.727939 0.752486 0.759604 0.765991 0.790884 0.828438 0.853269 0.876422 0.887093 0.912923 0.929774 0.962334 0.964314 1.020869 1.023223 1.028556 1.062493 1.078620 1.137048 1.161943 1.186121 1.212085 1.260104 1.303429 1.350610 1.442978 1.660003 1.757430 5.868688 5.901848 5.939344 8.819629 22.230939 22.433691 22.490955 22.493648 22.544724 22.561619 22.630521 22.696153 22.708789 22.756607 41.525571 41.531526 217.722827 137.016838 29.116296 29.117788 15.956175 15.956982 15.956463 15.958206 15.954468 15.954428 15.954248 15.954672 15.954208 15.953233 21.398114 20.479537 20.497047 20.497419 2.547273 2.659408 1.935844 1.954691 2.119778 1.675913 1.805480 1.654900 1.813831 1.486367 1.625745 1.379724 1.522058 1.586183 1.419935 1.180912 1.249801 1.621246 1.218429 1.319517 1.781509 1.126193 1.574373 1.464075 2.017068 1.637177 1.698260 2.058142 1.873565 2.351333 1.160115 1.924783 1.702445 2.303574 1.804383 1.397411 2.196311 2.261915 1.745061 1.934198 1.263848 1.239992 1.796617 1.243837 1.359100 1.539016 1.723043 1.280899 1.199327 1.526717 1.309353 1.600861 1.474104 1.306270 1.101355 1.627522 1.531987 1.286017 1.579986 1.800745 1.371896 1.483826 1.365680 1.380888 1.407524 1.468524 2.003030 1.891608 1.666766 1.710968 2.077908 1.658541 1.757699 1.658714 2.231132 2.058136 1.984595 1.872680 1.890800 1.623132 1.972974 1.947068 1.900151 2.850840 2.929374 2.475642 2.273847 3.237750 2.712403 2.039127 2.795164 2.929001 2.630247 2.661007 2.727218 2.398201 2.558201 2.617785 2.732303 2.841458 2.791184 2.721903 2.850461 2.921306 2.850204 2.850918 3.061926 2.955339 3.017638 2.583945 2.749320 2.993429 2.813184 2.981195 2.785471 2.935677 2.926520 2.842624 2.861718 2.945657 5.054662 5.378225 16.517559 16.578576 16.508817 34.868513 57.410439 57.406701 57.394376 57.399483 57.405886 57.398369 57.396882 57.399402 57.394691 57.380203 105.844949 105.842104 561.953020 9.922515413468D+02 PT1759S 2017-04-28T20:29:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O C C C C C C C C C C H H H H H H H H H -0.001401 -0.232124 -0.180186 0.459094 0.350121 -0.383292 -0.340614 -0.360612 -0.342836 -0.277524 -0.226895 -0.566478 -0.111110 0.252121 0.256630 0.257470 0.259775 0.286116 0.226435 0.226195 0.254931 0.194187 0.00000 -9.98037 -9.97105 -9.94641 -9.93895 -9.93369 -9.93254 -9.92690 -9.92661 -9.19866 -7.02415 -7.01105 -7.01030 -0.99569 -0.94218 -0.82428 -0.79318 -0.72789 -0.70536 -0.70223 -0.66078 -0.59640 -0.57987 -0.54522 -0.50832 -0.50228 -0.46437 -0.45968 -0.43507 -0.42538 -0.42097 -0.40485 -0.39253 -0.37632 -0.37256 -0.35813 -0.35271 -0.35121 -0.33526 -0.32704 -0.30294 -0.29813 -0.28568 -0.25406 -0.25175 -0.21171 -0.19956 -0.11760 -0.06282 -0.04912 -0.02988 0.01445 0.02233 0.07185 0.07505 0.08888 0.10534 0.12559 0.13441 0.14040 0.14906 0.15036 0.15523 0.16486 0.17567 0.19182 0.19726 0.21214 0.23293 0.23805 0.25357 0.26105 0.26963 0.27575 0.27889 0.29926 0.30773 0.32001 0.32558 0.33434 0.33592 0.35271 0.35694 0.36026 0.37770 0.38706 0.39600 0.40300 0.40893 0.41733 0.42391 0.43202 0.43953 0.45861 0.48178 0.48686 0.52115 0.52431 0.55575 0.58464 0.60106 0.62093 0.64001 0.67195 0.68344 0.71027 0.71539 0.72794 0.75249 0.75960 0.76599 0.79088 0.82844 0.85327 0.87642 0.88709 0.91292 0.92977 0.96233 0.96431 1.02087 1.02322 1.02856 1.06249 1.07862 1.13705 1.16194 1.18612 1.21209 1.26010 1.30343 1.35061 1.44298 1.66000 1.75743 5.86869 5.90185 5.93934 8.81963 22.23094 22.43369 22.49096 22.49365 22.54472 22.56162 22.63052 22.69615 22.70879 22.75661 41.52557 41.53153 217.72283 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71964 -18.81941 -18.75545 -9.99834 -9.99347 -9.98037 -9.97105 -9.94641 -9.93895 -9.93369 -9.93254 -9.92690 -9.92661 -9.19866 -7.02415 -7.01105 -7.01030 -0.99569 -0.94218 -0.82428 -0.79318 -0.72789 -0.70536 -0.70223 -0.66078 -0.59640 -0.57987 -0.54522 -0.50832 -0.50228 -0.46437 -0.45968 -0.43507 -0.42538 -0.42097 -0.40485 -0.39253 -0.37632 -0.37256 -0.35813 -0.35271 -0.35121 -0.33526 -0.32704 -0.30294 -0.29813 -0.28568 -0.25406 -0.25175 -0.21171 -0.19956 -0.11760 -0.06282 -0.04912 -0.02988 0.01445 0.02233 0.07185 0.07505 0.08888 0.10534 0.12559 0.13441 0.14040 0.14906 0.15036 0.15523 0.16486 0.17567 0.19182 0.19726 0.21214 0.23293 0.23805 0.25357 0.26105 0.26963 0.27575 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 0.74384 1.22401 0.97483 1.00998 1.08910 0.93699 1.80049 1.78493 1.80191 0.22735 0.22882 0.22777 0.89550 0.69487 0.90812 0.90607 0.64058 0.96736 1.13234 0.85935 0.94700 0.89967 1.01270 1.13267 1.28281 0.21352 0.31244 0.45921 1.13258 0.85913 0.98058 0.86627 1.25559 1.15912 0.93489 0.37862 0.29485 0.35490 1.17431 0.81397 0.75284 0.39836 0.88264 0.91189 0.82453 -0.22543 -0.19727 0.15690 1.17450 0.81401 0.78044 0.31596 0.76483 0.94812 0.80787 -0.02801 -0.07135 0.16682 1.17439 0.81396 0.75232 0.58034 0.92489 0.90812 0.77136 0.11474 0.12044 0.21286 1.17440 0.81402 0.75467 0.55059 0.92339 0.92328 0.75865 0.05558 0.14058 0.21859 1.17431 0.81410 0.74626 0.53365 0.91733 0.91043 0.81203 0.04248 0.14111 0.26127 1.17434 0.81409 0.75014 0.55311 0.92864 0.90558 0.79541 0.06622 0.12952 0.23146 1.17462 0.81370 0.75458 0.71522 0.92443 0.77985 0.78267 0.02831 -0.04758 0.26778 1.17435 0.81404 0.75375 0.49964 0.91391 0.92427 0.79099 0.03503 0.06950 0.23975 1.17435 0.81431 0.74915 0.69150 0.90343 0.77902 0.95271 0.19202 0.10195 0.17840 1.17462 0.81402 0.79433 0.45849 0.90168 0.91893 0.67136 0.10625 0.10775 0.17555 0.51565 0.24691 0.51132 0.23056 0.51446 0.23702 0.51025 0.23091 0.50764 0.24133 0.51120 0.26125 0.51120 0.26085 0.51216 0.23495 0.51004 0.29831 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 Cl O O C C C C C C C C C C H H H H H H H H H -0.062516 -0.251704 -0.216541 0.507277 0.326805 -0.373418 -0.313750 -0.352983 -0.348528 -0.193596 -0.215224 -0.536832 -0.122971 0.237444 0.258121 0.248520 0.258838 0.251026 0.227542 0.227955 0.252887 0.191648 0.00000 2.62527268e+00 -1.65590175e-01 -1.50916440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6728 -0.4209 -0.3836 6.6970 -93.8355 -80.3278 -84.7586 -17.9753 -2.2887 2.8036 -7.5282 5.9795 1.5487 -17.9753 -2.2887 2.8036 236.5712 -37.5978 -4.2296 50.0495 8.6607 -8.4561 12.0245 -16.6800 2.0665 5.5588 -4507.0130 -826.8724 -129.3700 -414.1221 -70.5069 54.1409 -32.0062 -23.1600 -49.5887 -912.1829 -723.0771 -162.7142 -12.4903 -3.9795 30.4131 0 -996.1560618 7.162E-9 4.643E-5 -5.597051,4.4456489,1.1514022,-13.3641698,-1.7015879,2.0844396 C01 [X(C10H9Cl1O2)] 2.6252727 -0.1655902 -0.1509164 @ -0.000014338 -0.000087643 -0.000041394 0.000053700 -0.000062349 0.000005126 -0.000040241 0.000018181 0.000021200 0.000158292 0.000035313 -0.000027378 -0.000120819 -0.000023510 -0.000048365 -0.000046342 -0.000027410 -0.000020107 0.000028649 0.000022895 0.000042088 0.000078873 0.000015857 0.000028494 0.000001469 0.000025038 -0.000008021 -0.000169245 0.000092148 0.000073582 0.000007140 -0.000081557 -0.000013475 -0.000006059 0.000055192 -0.000004099 0.000031678 0.000015964 -0.000034608 -0.000002805 0.000030227 0.000033676 0.000023208 -0.000035713 -0.000027966 -0.000014264 0.000019908 0.000008103 0.000008440 -0.000022994 0.000009044 0.000000258 0.000037693 -0.000026224 0.000020786 -0.000006993 0.000012710 0.000008830 0.000005514 0.000010121 -0.000002632 -0.000013614 -0.000006060 -0.000004577 -0.000012145 0.000013554 187.55879999999996 AuxInfo=1/0/N:12,6,7,8,9,11,13,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22ClOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s1s4;s10;s2;s3s11;s6;s7;s8;s9;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000026439 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:12,6,7,8,9,11,13,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22ClOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s1s4;s10;s2;s3s11;s6;s7;s8;s9;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17547.inp" -scrdir="/scratch/" chk=000026439-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 000026439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000175 0.000050 0.016688 0.004121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.370070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.4761937548 156 360 156 51 51 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 22 22 22 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 0 187.55879999999996 AuxInfo=1/0/N:12,6,7,8,9,11,13,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22ClOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s1s4;s10;s2;s3s11;s6;s7;s8;s9;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.706210 0.000000 4.420376 8.953145 0.000000 2.804763 4.242869 4.944009 0.000000 5.393527 1.393432 7.590294 2.852622 0.000000 4.126490 3.749971 5.260098 1.426289 2.442375 0.000000 3.085296 3.675177 6.185266 1.427410 2.443382 2.443290 0.000000 5.251628 2.492742 6.635572 2.471163 1.420670 1.405625 2.827375 0.000000 4.469087 2.379081 7.388763 2.464320 1.419253 2.819309 1.400689 2.456702 0.000000 1.847322 5.711778 3.679596 1.469087 4.321333 2.505874 2.537702 3.805170 3.819577 0.000000 2.769280 6.629884 2.400140 2.544399 5.248368 3.033042 3.810714 4.429715 4.991231 1.372577 0.000000 7.812915 1.469129 9.507153 5.159352 2.454354 4.300045 4.896221 2.895385 3.729391 6.595111 7.313013 0.000000 3.155712 8.079684 1.267205 3.918861 6.692460 4.484617 5.069100 5.886699 6.339738 2.542069 1.466812 8.775150 0.000000 4.501869 4.639762 4.656612 2.188988 3.426501 1.094706 3.442037 2.154714 3.913536 2.724470 2.738675 4.942723 4.093489 0.000000 2.616498 4.537635 6.354434 2.182864 3.431341 3.437374 1.093664 3.921030 2.159116 2.764999 4.108187 5.853597 5.154920 4.352612 0.000000 6.224775 2.787278 7.096546 3.453190 2.195733 2.162462 3.920891 1.093722 3.455640 4.667775 5.075894 2.594752 6.499235 2.463188 5.014542 0.000000 5.059646 2.560662 8.338115 3.461640 2.167311 3.912841 2.179356 3.438806 1.093755 4.713933 5.951933 4.027327 7.243188 5.006912 2.505610 4.350425 0.000000 3.786268 6.428728 2.611086 2.783938 5.104551 2.746525 4.161305 4.072477 5.133523 2.122779 1.096857 6.915696 2.169145 2.153962 4.682881 4.525918 6.166280 0.000000 7.859005 2.133880 9.382824 5.221252 2.784019 4.234283 5.133265 2.889128 4.102451 6.602008 7.256280 1.106536 8.688306 4.738228 6.130102 2.390514 4.525734 6.838580 0.000000 7.955637 2.133891 9.225715 5.204700 2.774316 4.220377 5.123107 2.878005 4.095023 6.577369 7.140126 1.106492 8.595897 4.736710 6.120733 2.393630 4.522134 6.615112 1.812015 0.000000 8.707450 2.049576 10.583191 6.133182 3.324163 5.363214 5.710239 3.965025 4.428084 7.588633 8.363240 1.099140 9.827054 6.037834 6.586985 3.688913 4.484022 7.992391 1.804574 1.804772 0.000000 2.676754 8.498269 2.074816 4.256143 7.106330 5.085545 5.193328 6.471357 6.550861 2.788642 2.199561 9.329210 1.113695 4.867026 5.054247 7.194009 7.352287 3.135915 9.260584 9.244895 10.347923 0.000000 C10H9ClO2 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 0 187.55879999999996 AuxInfo=1/0/N:12,6,7,8,9,11,13,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22ClOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s1s4;s10;s2;s3s11;s6;s7;s8;s9;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5728477 0.2991172 0.2534111 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= 5050 NPrTT= 25499 LenC2= 4509 LenP2D= 15186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.24D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -995.915712531543 -995.149045046842 0.766667484701 -995.904211463064 -0.755166416221 -996.135409960305 -0.231198497241 -996.136300401659 -0.000890441354 -996.155108730330 -0.018808328671 -996.155519369951 -0.000410639621 -996.155850677616 -0.000331307665 -996.155975811240 -0.000125133625 -996.155990227636 -0.000014416396 -996.155995391597 -0.000005163961 -996.156057856219 -0.000062464622 -996.156056975185 0.000000881034 -996.156057998565 -0.000001023380 -996.156058027793 -0.000000029228 -996.156058094411 -0.000000066618 -996.156058097351 -0.000000002940 -996.156058097392 -0.000000000041 -996.156058097382 0.000000000010 -996.156058097386 -0.000000000004 -996.156058097 20 9.922515407082e+02 -3.921938331409e+03 1.144054538849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 1.10D+03 3.04D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 2.65D+02 2.49D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 1.55D+00 1.18D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 2.00D-03 5.53D-03. 51 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 3.54D-07 5.39D-05. 9 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 2.28D-11 5.81D-07. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 2.60D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.398 -16.621 132.798 -0.840 -2.156 55.431 550.000 -92.628 306.576 -3.862 -4.687 83.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT787.100S 2017-04-28T20:33:26.000+02:00 -100.71965 -18.81941 -18.75546 -9.99834 -9.99346 -9.98037 -9.97105 -9.94641 -9.93895 -9.93369 -9.93254 -9.92690 -9.92661 -9.19866 -7.02416 -7.01105 -7.01030 -0.99569 -0.94218 -0.82428 -0.79318 -0.72789 -0.70536 -0.70223 -0.66078 -0.59640 -0.57987 -0.54522 -0.50832 -0.50228 -0.46437 -0.45968 -0.43507 -0.42538 -0.42097 -0.40486 -0.39253 -0.37632 -0.37256 -0.35813 -0.35271 -0.35121 -0.33526 -0.32704 -0.30294 -0.29813 -0.28569 -0.25406 -0.25175 -0.21171 -0.19957 -0.11760 -0.06283 -0.04912 -0.02989 0.01444 0.02232 0.07184 0.07506 0.08888 0.10535 0.12559 0.13441 0.14040 0.14905 0.15035 0.15522 0.16486 0.17567 0.19181 0.19725 0.21214 0.23291 0.23804 0.25357 0.26103 0.26963 0.27575 0.27888 0.29924 0.30772 0.32000 0.32557 0.33434 0.33592 0.35271 0.35694 0.36027 0.37774 0.38706 0.39600 0.40300 0.40895 0.41734 0.42391 0.43200 0.43955 0.45861 0.48180 0.48686 0.52114 0.52431 0.55575 0.58466 0.60107 0.62093 0.64004 0.67195 0.68346 0.71028 0.71540 0.72791 0.75249 0.75962 0.76599 0.79087 0.82843 0.85327 0.87642 0.88708 0.91292 0.92976 0.96233 0.96430 1.02087 1.02327 1.02856 1.06248 1.07861 1.13703 1.16194 1.18611 1.21209 1.26009 1.30341 1.35060 1.44300 1.66000 1.75744 5.86862 5.90179 5.93932 8.81961 22.23094 22.43369 22.49096 22.49365 22.54472 22.56162 22.63052 22.69615 22.70879 22.75661 41.52556 41.53153 217.72282 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 Cl O O C C C C C C C C C C H H H H H H H H H -0.062480 -0.251698 -0.216540 0.507400 0.326752 -0.373484 -0.313762 -0.352969 -0.348568 -0.193660 -0.215273 -0.536845 -0.122974 0.237470 0.258120 0.248554 0.258853 0.251039 0.227555 0.227963 0.252878 0.191667 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C C C C C C C C -0.062480 -0.251698 -0.216540 0.507400 0.326752 -0.136014 -0.055641 -0.104415 -0.089715 -0.193660 0.035767 0.171551 0.068693 0.00000 -2.62892631e+00 -5.23136379e-02 1.68789713e-01 2.59398173e+02 -1.66213052e+01 1.32797583e+02 -8.39946868e-01 -2.15607829e+00 5.54314992e+01 -4.5207 -3.6849 0.0008 0.0016 0.0019 5.4772 36.0035 57.4279 94.8080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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