Gaussian 09 GINC-KIMIK2079 CBGUSER 000291914 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 187.55879999999996 0 1 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20902.inp" -scrdir="/scratch/" chk=000291914.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 10 24 10 5 6 7 14 8 9 10 15 16 17 18 19 11 20 12 21 13 22 13 23 1.7274 1.3781 0.9944 1.2087 1.5167 1.5448 1.53 1.1256 1.4058 1.4022 1.497 1.1128 1.1131 1.0963 1.0957 1.0983 1.3957 1.0943 1.3981 1.0895 1.3971 1.0898 1.3954 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 5 5 5 6 6 7 4 4 8 4 4 4 10 10 15 4 4 4 17 17 18 5 5 11 5 5 12 2 2 3 8 8 13 9 9 13 1 1 11 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 6 7 14 7 14 14 8 9 9 10 15 16 15 16 16 17 18 19 18 19 19 11 20 20 12 21 21 3 6 6 13 22 22 13 23 23 11 12 12 112.8194 109.6261 112.6027 108.4352 110.453 107.9332 107.6428 118.7262 121.7375 119.5301 111.59 110.5036 110.831 108.7776 110.1485 104.7568 111.4009 112.5696 110.8375 107.4189 107.1158 107.2304 120.5985 119.7931 119.6018 120.5341 120.2395 119.2263 119.5599 109.5929 130.8395 118.6361 120.6876 120.6762 118.7086 120.644 120.6474 119.0005 119.0122 121.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 4 4 9 9 4 4 8 8 4 4 15 15 16 16 5 5 20 20 5 5 21 21 8 8 22 22 9 9 23 23 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 6 8 9 8 9 8 9 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 11 20 11 20 12 21 12 21 2 3 2 3 2 3 13 22 13 22 13 23 13 23 1 12 1 12 1 11 1 11 0.6185 179.7124 93.3035 -85.7819 -143.3079 37.6068 -24.3065 156.6081 -74.4028 164.4271 48.7532 160.9521 39.7819 -75.8919 43.5204 -77.6497 166.6764 170.1545 -69.1093 50.9854 -66.9186 53.8176 173.9123 50.6919 171.4282 -68.4772 -179.8778 -0.8161 -0.7718 178.2899 179.8853 -0.1886 0.8071 -179.2668 161.8138 -19.228 -76.0174 102.9408 38.2703 -142.7715 0.2117 -179.9119 -178.8517 1.0247 -0.2824 179.7589 179.7908 -0.1679 -179.8321 0.3277 0.2914 -179.5488 179.8668 -0.293 -0.1745 179.6657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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= 27333 LenC2= 5033 LenP2D= 17164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.98D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00149 0.00396 0.00483 0.01556 0.01996 0.02066 0.02087 0.02094 0.02129 0.02131 0.02137 0.02150 0.02158 0.03706 0.04239 0.04480 0.04962 0.05370 0.05466 0.05586 0.06001 0.09593 0.13189 0.14383 0.15871 0.15999 0.16000 0.16015 0.16033 0.16118 0.16222 0.16395 0.17675 0.18749 0.22017 0.22918 0.23674 0.24989 0.25004 0.25842 0.26002 0.27620 0.29232 0.29939 0.31237 0.32240 0.32338 0.32740 0.33495 0.33950 0.34180 0.34352 0.34523 0.34851 0.34917 0.35262 0.41676 0.41960 0.45133 0.46183 0.46426 0.47997 0.49551 0.50898 1.00202 RFO step: Lambda=-4.35770417D-08. 1 2 0.00114217 0.00000052 0.00000033 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.45283 2.64886 1.88281 2.36433 2.89570 2.93966 2.92632 2.09094 2.67942 2.68302 2.86748 2.09644 2.08563 2.08974 2.08962 2.08619 2.67164 2.07028 2.66866 2.07183 2.65832 2.06699 2.66113 2.06726 1.90601 1.93869 1.96657 1.87954 1.92127 1.86402 1.88970 2.10006 2.11922 2.06374 1.96752 1.90950 1.95039 1.86604 1.90334 1.86221 1.93097 1.95222 1.93341 1.87679 1.88774 1.88021 2.11818 2.08343 2.08146 2.11769 2.09821 2.06727 2.12749 1.94323 2.21215 2.07093 2.10866 2.10358 2.07133 2.11042 2.10143 2.08074 2.07797 2.12448 -0.00606 3.11049 1.83520 -1.28643 -2.28300 0.87855 -0.20021 2.96135 -1.21146 2.99792 0.93954 2.88120 0.80739 -1.25099 0.83345 -1.24036 2.98445 3.04786 -1.14340 0.95453 -1.06076 1.03117 3.12910 0.97097 3.06290 -1.12236 -3.12874 -0.00304 -0.00649 3.11921 3.12746 -0.02114 0.00542 3.14002 2.68318 -0.48495 -1.50105 1.61401 0.50622 -2.66191 0.00290 3.14105 -3.12282 0.01533 -0.00080 3.13892 -3.13552 0.00421 -3.13956 0.00197 0.00547 -3.13619 3.13853 -0.00299 -0.00120 3.14046 0.00005 -0.00008 -0.00002 -0.00010 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00013 -0.00003 -0.00006 0.00000 0.00011 -0.00005 0.00003 0.00002 -0.00006 -0.00014 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00006 -0.00002 -0.00004 -0.00004 -0.00007 -0.00004 0.00010 -0.00016 0.00018 0.00004 -0.00002 0.00003 -0.00008 -0.00010 0.00003 0.00007 0.00000 0.00000 -0.00018 0.00013 0.00013 -0.00007 -0.00004 0.00014 0.00002 -0.00005 -0.00005 -0.00002 -0.00003 -0.00003 0.00005 -0.00003 -0.00004 0.00007 0.00003 0.00001 -0.00004 -0.00009 0.00005 0.00004 -0.00008 0.00004 0.00004 -0.00008 -0.00008 0.00015 0.00013 0.00009 -0.00180 -0.00173 -0.00181 -0.00174 -0.00177 -0.00170 0.00036 0.00020 0.00040 0.00026 0.00010 0.00029 0.00034 0.00018 0.00037 -0.00042 -0.00041 -0.00033 -0.00051 -0.00051 -0.00043 -0.00053 -0.00052 -0.00044 0.00001 0.00003 -0.00006 -0.00004 -0.00002 -0.00004 0.00006 0.00003 -0.00069 -0.00073 -0.00061 -0.00064 -0.00055 -0.00059 0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00004 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 -0.00006 0.00013 -0.00008 0.00000 -0.00003 0.00006 0.00006 -0.00006 0.00000 0.00000 0.00002 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00008 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00007 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00005 -0.00005 -0.00005 0.00032 0.00031 0.00037 0.00035 0.00034 0.00032 0.00004 0.00008 0.00010 0.00002 0.00006 0.00008 0.00000 0.00004 0.00006 0.00001 0.00003 0.00002 0.00005 0.00007 0.00006 0.00007 0.00008 0.00008 0.00014 0.00006 0.00015 0.00008 -0.00010 0.00000 -0.00011 -0.00001 -0.00058 -0.00058 -0.00067 -0.00067 -0.00062 -0.00062 -0.00011 -0.00001 -0.00003 0.00007 0.00003 0.00000 -0.00007 -0.00010 0.00018 0.00002 0.00008 -0.00008 -0.00014 0.00002 -0.00012 0.00004 0.00028 -0.00021 -0.00003 -0.00009 0.00005 0.00017 -0.00011 0.00002 0.00002 -0.00004 -0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00005 -0.00002 -0.00004 -0.00003 -0.00007 -0.00003 0.00026 -0.00015 0.00017 0.00000 0.00002 0.00003 -0.00008 -0.00011 0.00001 0.00010 0.00000 -0.00008 -0.00017 0.00014 0.00017 -0.00005 -0.00002 0.00016 0.00002 -0.00006 -0.00008 -0.00004 -0.00005 -0.00002 0.00007 -0.00004 -0.00004 0.00007 0.00006 0.00005 -0.00011 -0.00011 0.00008 0.00004 -0.00011 0.00006 0.00005 -0.00010 -0.00010 0.00021 0.00008 0.00005 -0.00148 -0.00142 -0.00144 -0.00139 -0.00144 -0.00138 0.00040 0.00028 0.00049 0.00028 0.00016 0.00037 0.00034 0.00022 0.00043 -0.00041 -0.00038 -0.00031 -0.00046 -0.00044 -0.00037 -0.00046 -0.00044 -0.00036 0.00015 0.00010 0.00010 0.00004 -0.00011 -0.00004 -0.00006 0.00002 -0.00127 -0.00130 -0.00128 -0.00131 -0.00118 -0.00121 -0.00009 0.00004 -0.00004 0.00009 0.00002 0.00002 -0.00006 -0.00006 0.00021 0.00005 0.00008 -0.00008 -0.00017 -0.00001 -0.00017 -0.00001 3.45311 2.64865 1.88277 2.36423 2.89575 2.93982 2.92621 2.09097 2.67944 2.68298 2.86740 2.09644 2.08564 2.08973 2.08960 2.08620 2.67167 2.07028 2.66871 2.07181 2.65829 2.06695 2.66107 2.06723 1.90627 1.93854 1.96674 1.87954 1.92129 1.86405 1.88962 2.09995 2.11923 2.06384 1.96753 1.90941 1.95022 1.86618 1.90350 1.86216 1.93095 1.95237 1.93344 1.87674 1.88766 1.88017 2.11814 2.08341 2.08153 2.11765 2.09817 2.06734 2.12756 1.94328 2.21204 2.07082 2.10874 2.10362 2.07122 2.11048 2.10149 2.08063 2.07787 2.12468 -0.00598 3.11053 1.83372 -1.28786 -2.28445 0.87717 -0.20165 2.95996 -1.21106 2.99820 0.94003 2.88148 0.80755 -1.25062 0.83379 -1.24014 2.98488 3.04745 -1.14378 0.95422 -1.06122 1.03073 3.12873 0.97051 3.06246 -1.12272 -3.12859 -0.00295 -0.00639 3.11925 3.12734 -0.02118 0.00537 3.14003 2.68191 -0.48625 -1.50233 1.61270 0.50504 -2.66312 0.00280 3.14108 -3.12286 0.01542 -0.00079 3.13894 -3.13557 0.00415 -3.13935 0.00202 0.00555 -3.13627 3.13836 -0.00300 -0.00137 3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000016 0.004249 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.329043e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 10 24 10 5 6 7 14 8 9 10 15 16 17 18 19 11 20 12 21 13 22 13 23 1.8272 1.4017 0.9963 1.2511 1.5323 1.5556 1.5485 1.1065 1.4179 1.4198 1.5174 1.1094 1.1037 1.1058 1.1058 1.104 1.4138 1.0955 1.4122 1.0964 1.4067 1.0938 1.4082 1.0939 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 5 5 5 6 6 7 4 4 8 4 4 4 10 10 15 4 4 4 17 17 18 5 5 11 5 5 12 2 2 3 8 8 13 9 9 13 1 1 11 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 6 7 14 7 14 14 8 9 9 10 15 16 15 16 16 17 18 19 18 19 19 11 20 20 12 21 21 3 6 6 13 22 22 13 23 23 11 12 12 109.2063 111.0789 112.6762 107.6898 110.0805 106.8003 108.2719 120.3245 121.4223 118.2436 112.7307 109.4061 111.7491 106.9165 109.0532 106.6967 110.6364 111.8537 110.7764 107.5323 108.1597 107.7282 121.363 119.3719 119.259 121.3345 120.2186 118.4457 121.8964 111.3389 126.747 118.6558 120.8174 120.5265 118.6784 120.9182 120.4033 119.2174 119.059 121.7236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 24 24 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 4 4 9 9 4 4 8 8 4 4 15 15 16 16 5 5 20 20 5 5 21 21 8 8 22 22 9 9 23 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 6 8 9 8 9 8 9 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 11 20 11 20 12 21 12 21 2 3 2 3 2 3 13 22 13 22 13 23 13 23 1 12 1 12 1 11 1 -0.3475 178.2178 105.149 -73.7072 -130.8065 50.3373 -11.4712 169.6726 -69.4116 171.7681 53.8315 165.0805 46.2601 -71.6764 47.753 -71.0673 170.9962 174.6294 -65.512 54.6904 -60.7769 59.0817 179.2841 55.6326 175.4912 -64.3064 -179.2639 -0.1744 -0.3719 178.7176 179.1901 -1.211 0.3108 179.9097 153.7348 -27.7854 -86.0037 92.4762 29.0042 -152.516 0.166 179.9686 -178.9245 0.8781 -0.0461 179.847 -179.6519 0.2412 -179.8835 0.1126 0.3133 -179.6906 179.8247 -0.1714 -0.0689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.55879999999996 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.408205 0.000000 6.820512 2.236873 0.000000 6.024522 3.698840 2.928333 0.000000 4.508242 4.158466 3.382268 1.516684 0.000000 6.702820 2.350300 2.463444 1.544844 2.502166 0.000000 6.782763 4.874152 4.353477 1.529975 2.534732 2.525711 0.000000 3.989290 4.406900 3.154551 2.515154 1.405769 3.345803 3.746672 0.000000 3.991052 4.939620 4.628984 2.550253 1.402175 3.312774 2.971026 2.425974 0.000000 6.821146 1.378108 1.208689 2.515867 3.113802 1.497027 3.831927 3.345809 4.151895 0.000000 2.697347 5.356645 4.292416 3.808271 2.433445 4.562804 4.895168 1.395716 2.807430 4.497721 0.000000 2.696147 5.807082 5.476328 3.832846 2.431643 4.539966 4.327552 2.805493 1.398137 5.131028 2.442246 0.000000 1.727376 5.970162 5.315665 4.297200 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22406 0.97423 1.01013 1.08559 0.92464 1.78582 1.79975 1.80353 0.22820 0.22775 0.22695 0.71357 0.88346 0.93696 0.58647 0.90850 0.95563 1.13231 0.85942 0.95115 0.87542 1.23195 1.03540 1.19823 0.47575 0.24396 0.41059 1.13245 0.85923 0.97292 0.83406 1.06146 1.26819 1.08424 0.36865 0.43944 0.19638 1.17428 0.81410 0.71999 0.60701 0.85841 0.85914 0.91922 0.04685 0.04057 0.16616 1.17437 0.81394 0.75553 0.38131 0.88893 0.79164 0.91826 -0.10373 0.16042 -0.28351 1.17424 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12.4060 -9.3832 -3230.0971 -667.9810 -564.0256 -143.2634 82.8007 -169.2217 -88.5262 136.8313 -120.1751 -606.2152 -605.8667 -208.7064 6.3659 -1.5504 -43.9296 0 0 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:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.423667 0.000000 6.997043 2.320234 0.000000 6.185787 3.745964 2.956078 0.000000 4.653570 4.144455 3.416031 1.532338 0.000000 6.891495 2.411485 2.477814 1.555600 2.546089 0.000000 6.945449 4.948021 4.397648 1.548541 2.564301 2.544017 0.000000 4.110834 4.623552 3.381717 2.559771 1.417887 3.523703 3.731005 0.000000 4.109079 4.694310 4.559440 2.575331 1.419792 3.257045 3.087692 2.435468 0.000000 6.953213 1.401714 1.251148 2.558630 3.138178 1.517405 3.893068 3.576890 4.020107 0.000000 2.797616 5.514080 4.496950 3.869049 2.468956 4.731935 4.909853 1.413771 2.825920 4.688208 0.000000 2.796618 5.572232 5.444939 3.878088 2.468897 4.533194 4.434912 2.825487 1.412194 5.035943 2.458699 0.000000 1.827161 5.918329 5.397403 4.358630 2.826415 5.120355 5.169751 2.425913 2.426117 5.296047 1.406724 1.408212 0.000000 6.601563 4.041080 2.607044 1.106480 2.145404 2.153879 2.167184 2.599943 3.449315 2.673481 4.010079 4.610492 4.807301 0.000000 7.967602 2.856887 2.987502 2.190306 3.496820 1.109387 2.671551 4.480036 4.201332 2.124362 5.758551 5.540667 6.179507 2.556029 0.000000 6.698051 2.472219 3.293334 2.215925 2.773764 1.103669 2.908587 3.920280 2.978175 2.148024 4.919467 4.198159 5.009754 3.088063 1.775493 0.000000 8.017738 5.154695 4.596691 2.197254 3.518473 2.800345 1.105844 4.589237 4.148077 4.115182 5.861373 5.518255 6.224955 2.483835 2.471787 3.310766 0.000000 6.922037 5.093502 5.012497 2.212583 2.890769 2.805056 1.105778 4.238734 2.895732 4.278679 5.247902 4.225861 5.218283 3.103195 2.963527 2.736272 1.783920 0.000000 6.768331 5.873490 5.041798 2.197619 2.789775 3.512512 1.103963 3.733755 3.287289 4.728817 4.797488 4.454809 5.072567 2.541565 3.717083 3.898032 1.789580 1.784633 0.000000 4.968487 4.669892 2.933038 2.753598 2.175867 3.679298 4.007857 1.095547 3.430043 3.485551 2.170944 3.920908 3.417745 2.337681 4.498496 4.330822 4.669201 4.730369 4.006981 0.000000 4.957921 4.820928 5.047826 2.793887 2.187400 3.235649 2.877873 3.436221 1.096367 4.284599 3.922137 2.161316 3.413327 3.835951 4.012901 2.705939 3.872652 2.308089 3.233204 4.346382 0.000000 2.927832 6.159582 4.931667 4.745193 3.460956 5.591560 5.837497 2.186227 3.919703 5.342388 1.093802 3.447406 2.176780 4.693817 6.594666 5.868195 6.733180 6.266822 5.663525 2.509682 5.015882 0.000000 2.923325 6.255216 6.404299 4.759958 3.462077 5.295445 5.122795 3.919408 2.185990 5.878393 3.446464 1.093946 2.176932 5.585427 6.258945 4.779437 6.200910 4.708575 5.145152 5.014808 2.496639 4.345715 0.000000 7.705895 0.996338 2.393652 4.483605 4.778436 3.278281 5.789007 5.004224 5.407597 1.968846 5.799179 6.152093 6.311454 4.609729 3.698607 3.443519 5.983288 6.017441 6.660814 4.922212 5.657426 6.294719 6.865178 0.000000 1.1707675 0.3453972 0.3081110 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 27333 LenC2= 5017 LenP2D= 17053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.70D-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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.089851143709 -997.106311690054 -0.016460546345 -997.308257261511 -0.201945571457 -997.263507329211 0.044749932300 -997.391021369030 -0.127514039818 -997.395918153010 -0.004896783980 -997.396505292924 -0.000587139914 -997.396626829068 -0.000121536144 -997.396630057748 -0.000003228679 -997.396696019659 -0.000065961912 -997.396696210333 -0.000000190674 -997.396696195078 0.000000015255 -997.396696358248 -0.000000163170 -997.396696373486 -0.000000015238 -997.396696374425 -0.000000000939 -997.396696374501 -0.000000000075 -997.396696374501 0.000000000000 -997.396696375 17 9.941673761992e+02 -4.043305810592e+03 1.203608805337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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. -9.63080585e-01 -2.12227781e-01 -4.73467995e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.043165340 0.016959788 -0.000248137 -0.011798819 0.021964817 -0.017736848 0.019018954 -0.020793316 0.062822479 -0.005654427 -0.006491735 0.008210524 -0.008919247 -0.005362903 0.006729424 -0.000462104 -0.009734069 -0.010313959 0.000802236 -0.006426789 -0.000703814 -0.003023485 -0.000439025 0.007790204 -0.001899909 -0.000938421 -0.005820027 -0.016468376 0.018073739 -0.044013077 0.001723684 0.002089234 0.006024938 0.000129632 -0.000553570 -0.007363600 -0.020363890 -0.007673682 0.000976708 0.001985507 0.005370041 -0.009590894 0.001144117 0.001050958 0.003577688 -0.000857615 -0.000599463 0.006007253 -0.006145784 -0.001249110 0.000918502 -0.000377049 0.002320723 -0.006273703 0.003265671 -0.002762492 0.000615658 -0.000321292 -0.001052487 -0.000080351 -0.000849157 -0.001624852 -0.003437684 0.002023230 0.001030848 0.002027016 0.002481733 0.000552665 -0.002354850 0.001401051 -0.003710900 0.002236550 0.062822479 0.012868069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.408228005769 -997.408303354666 -0.000075348898 -997.408303581189 -0.000000226523 -997.408534542221 -0.000230961032 -997.408533439521 0.000001102700 -997.408535047561 -0.000001608041 -997.408535029530 0.000000018032 -997.408535111490 -0.000000081961 -997.408535112855 -0.000000001364 -997.408535113025 -0.000000000171 -997.408535113026 -0.000000000001 -997.408535113030 -0.000000000003 -997.408535113 12 9.934642323023e+02 -4.014139165137e+03 1.189432389985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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. (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 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 -100.699982 -18.817316 -18.774232 -10.045531 -9.966560 -9.926142 -9.925328 -9.923237 -9.921464 -9.919897 -9.918225 -9.914857 -9.897531 -9.179011 -7.004708 -6.991076 -6.990752 -1.023205 -0.943010 -0.809285 -0.771823 -0.739054 -0.689567 -0.678139 -0.652396 -0.582652 -0.563802 -0.550874 -0.516207 -0.464754 -0.455403 -0.434268 -0.425394 -0.416681 -0.413321 -0.394867 -0.386990 -0.378765 -0.358621 -0.351725 -0.346531 -0.343507 -0.328533 -0.321501 -0.302378 -0.300142 -0.283758 -0.281864 -0.266217 -0.241055 -0.238156 -0.216997 -0.058831 -0.050453 -0.045484 -0.012696 0.033730 0.074051 0.082669 0.096381 0.102023 0.109495 0.124654 0.132297 0.142544 0.149178 0.151709 0.162245 0.171680 0.175378 0.183970 0.190210 0.212535 0.218198 0.220283 0.227525 0.247276 0.264432 0.280819 0.297417 0.298954 0.305163 0.315713 0.323409 0.330477 0.343800 0.352346 0.358461 0.369655 0.381804 0.388131 0.401681 0.404241 0.411724 0.433586 0.437939 0.447392 0.454719 0.456307 0.480894 0.492637 0.502785 0.518801 0.523167 0.569587 0.591093 0.604079 0.621896 0.628405 0.659032 0.671917 0.688099 0.695103 0.728296 0.739300 0.745719 0.785343 0.803289 0.825388 0.857926 0.867785 0.889777 0.903640 0.933902 0.959745 0.965699 0.999376 1.008803 1.035375 1.063860 1.073125 1.095461 1.112540 1.124814 1.188630 1.204223 1.246095 1.262103 1.356672 1.372881 1.476983 1.576771 1.692937 5.877886 5.908753 5.913320 8.804886 22.284916 22.384733 22.506701 22.563454 22.582175 22.618015 22.641709 22.673427 22.693484 22.773011 41.447407 41.527033 217.705809 137.016903 29.116065 29.117104 15.957983 15.956660 15.955605 15.958341 15.955439 15.954706 15.954760 15.954657 15.954724 15.956799 21.398065 20.479132 20.497471 20.497496 2.512206 2.856123 1.826656 1.964236 1.829390 1.610067 1.760603 1.708491 1.641401 1.501461 1.726637 1.399723 1.211382 1.551461 1.432902 1.744903 1.655222 1.543656 1.352528 1.245448 1.282117 1.452925 1.627337 1.832931 1.270324 1.474066 1.427727 1.528339 1.285724 2.101324 2.087650 2.374541 2.343888 1.231612 1.655209 2.248468 1.404682 1.564228 2.644759 1.570948 1.235208 1.634780 1.199073 1.083445 1.338356 1.736337 1.148276 1.518215 1.324225 1.327654 1.425805 1.328813 1.497031 1.377612 1.144123 1.330505 1.422485 1.212631 1.298948 1.189770 1.387662 1.443082 1.378377 1.503977 1.373399 1.500226 1.846062 1.585475 1.543023 1.784181 1.994633 1.816086 2.079090 2.345006 1.730803 1.853381 2.099347 1.754447 2.299409 1.917130 2.062956 2.204184 1.959483 2.566804 2.003628 2.546569 1.859469 2.391702 2.540234 2.804925 2.959912 2.612194 2.610790 2.011815 2.751125 2.892362 2.502156 2.671817 2.601229 2.874003 2.832199 2.613245 2.879484 2.901548 2.880400 2.722402 2.989438 2.925121 3.054107 2.771648 2.996925 3.056159 2.704142 3.173162 3.016893 2.919843 2.630894 2.556294 2.861890 2.735327 2.688716 2.743815 2.843457 3.024328 4.838064 5.201287 16.519569 16.515702 16.580719 34.857110 57.409173 57.403418 57.408913 57.408801 57.403226 57.395727 57.396893 57.378968 57.396858 57.383502 105.854648 105.842239 561.913190 9.934642323023D+02 PT1544.400S 2018-04-10T15:45:12.000+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 23 24 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.019040 -0.414185 -0.217025 -0.205725 0.502836 -0.514534 -0.759142 -0.405427 -0.376451 0.187704 -0.226089 -0.230707 -0.154474 0.245656 0.256793 0.264621 0.225305 0.208404 0.237937 0.274868 0.234543 0.255403 0.252363 0.376366 0.00000 -9.92614 -9.92533 -9.92324 -9.92146 -9.91990 -9.91822 -9.91486 -9.89753 -9.17901 -7.00471 -6.99108 -6.99075 -1.02321 -0.94301 -0.80928 -0.77182 -0.73905 -0.68957 -0.67814 -0.65240 -0.58265 -0.56380 -0.55087 -0.51621 -0.46475 -0.45540 -0.43427 -0.42539 -0.41668 -0.41332 -0.39487 -0.38699 -0.37877 -0.35862 -0.35173 -0.34653 -0.34351 -0.32853 -0.32150 -0.30238 -0.30014 -0.28376 -0.28186 -0.26622 -0.24106 -0.23816 -0.21700 -0.05883 -0.05045 -0.04548 -0.01270 0.03373 0.07405 0.08267 0.09638 0.10202 0.10950 0.12465 0.13230 0.14254 0.14918 0.15171 0.16224 0.17168 0.17538 0.18397 0.19021 0.21253 0.21820 0.22028 0.22753 0.24728 0.26443 0.28082 0.29742 0.29895 0.30516 0.31571 0.32341 0.33048 0.34380 0.35235 0.35846 0.36966 0.38180 0.38813 0.40168 0.40424 0.41172 0.43359 0.43794 0.44739 0.45472 0.45631 0.48089 0.49264 0.50279 0.51880 0.52317 0.56959 0.59109 0.60408 0.62190 0.62840 0.65903 0.67192 0.68810 0.69510 0.72830 0.73930 0.74572 0.78534 0.80329 0.82539 0.85793 0.86778 0.88978 0.90364 0.93390 0.95975 0.96570 0.99938 1.00880 1.03537 1.06386 1.07313 1.09546 1.11254 1.12481 1.18863 1.20422 1.24609 1.26210 1.35667 1.37288 1.47698 1.57677 1.69294 5.87789 5.90875 5.91332 8.80489 22.28492 22.38473 22.50670 22.56345 22.58218 22.61801 22.64171 22.67343 22.69348 22.77301 41.44741 41.52703 217.70581 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|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 -100.69998 -18.81732 -18.77423 -10.04553 -9.96656 -9.92614 -9.92533 -9.92324 -9.92146 -9.91990 -9.91822 -9.91486 -9.89753 -9.17901 -7.00471 -6.99108 -6.99075 -1.02321 -0.94301 -0.80928 -0.77182 -0.73905 -0.68957 -0.67814 -0.65240 -0.58265 -0.56380 -0.55087 -0.51621 -0.46475 -0.45540 -0.43427 -0.42539 -0.41668 -0.41332 -0.39487 -0.38699 -0.37877 -0.35862 -0.35173 -0.34653 -0.34351 -0.32853 -0.32150 -0.30238 -0.30014 -0.28376 -0.28186 -0.26622 -0.24106 -0.23816 -0.21700 -0.05883 -0.05045 -0.04548 -0.01270 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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|23 H 1S|2S|24 H 1S|2S 0.74383 1.22403 0.97453 1.01049 1.08693 0.92813 1.78477 1.79954 1.80328 0.22880 0.22809 0.22729 0.69341 0.87671 0.92990 0.62664 0.92553 0.97226 1.13239 0.85935 0.95635 0.88826 1.24201 1.01454 1.18409 0.49181 0.23402 0.40886 1.13254 0.85916 0.97681 0.85462 1.03786 1.27914 1.05824 0.37807 0.45441 0.20974 1.17430 0.81410 0.72113 0.61612 0.84755 0.85220 0.92660 0.05359 0.04564 0.17185 1.17441 0.81398 0.75524 0.40070 0.88208 0.78169 0.91358 -0.09920 0.16082 -0.30440 1.17426 0.81415 0.72861 0.65062 0.90831 0.88068 0.89493 0.16550 0.11172 0.16332 1.17425 0.81431 0.72368 0.71360 0.92439 0.88290 0.89794 0.23918 0.17043 0.18419 1.17441 0.81403 0.75519 0.55689 0.89251 0.77652 0.93871 0.10633 0.22741 0.17387 1.17438 0.81403 0.75115 0.55052 0.89346 0.78662 0.93487 0.10575 0.21632 0.15750 1.17472 0.81394 0.81341 0.23732 0.70895 0.81909 0.88159 0.16441 0.09300 0.09703 1.17438 0.81408 0.75345 0.52112 0.90026 0.79062 0.92545 0.05903 0.20653 0.06680 1.17438 0.81408 0.75226 0.52862 0.89867 0.79249 0.92635 0.05511 0.20498 0.07904 1.17452 0.81399 0.75104 0.64848 0.75635 0.81649 0.95656 -0.00516 0.20995 -0.01434 0.51425 0.23786 0.50511 0.24733 0.50810 0.23746 0.51066 0.27253 0.51191 0.27989 0.50963 0.25373 0.51331 0.22982 0.51600 0.25328 0.51161 0.23331 0.51197 0.23584 0.47273 0.14875 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.064152 -0.411672 -0.240606 -0.223075 0.521083 -0.492102 -0.724880 -0.415856 -0.384601 0.196530 -0.211712 -0.225986 -0.107894 0.247888 0.247554 0.254438 0.216819 0.208203 0.236644 0.256869 0.230720 0.255085 0.252184 0.378520 0.00000 -1.04557835e+00 -3.21464138e-01 -4.89219569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6576 -0.8171 -1.2435 3.0458 -88.9603 -80.2227 -81.9040 -1.4208 2.2583 2.5721 -5.2646 3.4730 1.7917 -1.4208 2.2583 2.5721 -138.7115 18.3272 -15.6962 -52.6032 -1.0159 3.3217 -6.8275 -1.6269 13.1213 -9.9004 -3367.2954 -710.4346 -538.8164 -163.0469 78.5748 -195.9734 -58.7688 119.7341 -103.2502 -634.4932 -633.0181 -223.3491 5.3090 -7.8247 -39.0733 0 -997.4085351 4.5E-9 2.927E-5 -3.9141314,2.5820815,1.3320498,-1.0563338,1.6789936,1.9122693 C01 [X(C10H11Cl1O2)] -1.0455784 -0.3214641 -0.4892196 @ 0.000044728 0.000023785 0.000003544 0.000021614 -0.000073249 0.000064264 -0.000022391 -0.000010072 -0.000100833 -0.000000576 -0.000049585 -0.000022314 0.000034754 0.000032462 -0.000013336 -0.000021056 0.000045533 0.000036032 0.000003287 0.000039797 0.000009325 -0.000018165 -0.000015763 0.000007049 -0.000020237 -0.000015205 0.000001152 0.000003442 0.000053898 0.000060454 0.000037686 0.000023582 0.000018128 0.000046808 0.000025050 -0.000010432 -0.000105898 -0.000032340 0.000000152 0.000001540 -0.000014050 0.000002029 0.000002206 -0.000008515 -0.000015528 -0.000002597 -0.000011966 -0.000009516 0.000010858 -0.000007389 -0.000006998 0.000003363 -0.000008440 -0.000001639 0.000005117 -0.000005366 -0.000009146 -0.000004344 -0.000003397 -0.000004107 -0.000003557 0.000005984 0.000007280 -0.000003639 -0.000000394 -0.000006988 -0.000003858 0.000009744 0.000011261 -0.000009083 -0.000004104 -0.000019834 187.55879999999996 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000291914 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21569.inp" -scrdir="/scratch/" chk=000291914-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 000291914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 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 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 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| 0.000209 0.000061 0.109032 0.035202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.670516e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.8340375701 160 368 160 52 52 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 0 187.55879999999996 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.423666 0.000000 6.997042 2.320233 0.000000 6.185787 3.745963 2.956077 0.000000 4.653570 4.144455 3.416030 1.532338 0.000000 6.891495 2.411484 2.477814 1.555600 2.546089 0.000000 6.945449 4.948021 4.397647 1.548541 2.564301 2.544017 0.000000 4.110833 4.623552 3.381717 2.559771 1.417887 3.523703 3.731005 0.000000 4.109080 4.694310 4.559439 2.575330 1.419791 3.257045 3.087691 2.435467 0.000000 6.953213 1.401714 1.251148 2.558630 3.138177 1.517404 3.893068 3.576891 4.020106 0.000000 2.797616 5.514080 4.496950 3.869049 2.468956 4.731935 4.909853 1.413771 2.825920 4.688208 0.000000 2.796617 5.572233 5.444939 3.878089 2.468898 4.533195 4.434913 2.825487 1.412195 5.035943 2.458699 0.000000 1.827160 5.918330 5.397404 4.358630 2.826415 5.120356 5.169751 2.425913 2.426118 5.296048 1.406724 1.408211 0.000000 6.601563 4.041080 2.607044 1.106480 2.145404 2.153879 2.167184 2.599943 3.449314 2.673481 4.010079 4.610493 4.807302 0.000000 7.967601 2.856886 2.987502 2.190306 3.496820 1.109387 2.671551 4.480036 4.201331 2.124361 5.758552 5.540668 6.179508 2.556029 0.000000 6.698052 2.472219 3.293333 2.215925 2.773764 1.103668 2.908587 3.920280 2.978175 2.148023 4.919467 4.198160 5.009755 3.088063 1.775492 0.000000 8.017738 5.154695 4.596691 2.197255 3.518473 2.800346 1.105844 4.589237 4.148076 4.115181 5.861374 5.518256 6.224955 2.483835 2.471788 3.310766 0.000000 6.922036 5.093501 5.012497 2.212584 2.890769 2.805056 1.105779 4.238734 2.895731 4.278678 5.247902 4.225861 5.218283 3.103195 2.963527 2.736272 1.783920 0.000000 6.768331 5.873490 5.041798 2.197620 2.789775 3.512512 1.103964 3.733755 3.287288 4.728817 4.797488 4.454810 5.072568 2.541565 3.717083 3.898032 1.789581 1.784633 0.000000 4.968487 4.669891 2.933037 2.753598 2.175867 3.679298 4.007857 1.095547 3.430042 3.485551 2.170944 3.920909 3.417745 2.337681 4.498496 4.330821 4.669202 4.730369 4.006981 0.000000 4.957921 4.820928 5.047826 2.793887 2.187400 3.235649 2.877873 3.436220 1.096367 4.284599 3.922136 2.161316 3.413327 3.835951 4.012902 2.705940 3.872652 2.308089 3.233204 4.346382 0.000000 2.927832 6.159582 4.931666 4.745193 3.460956 5.591560 5.837497 2.186227 3.919703 5.342388 1.093801 3.447406 2.176781 4.693817 6.594665 5.868195 6.733180 6.266822 5.663525 2.509682 5.015882 0.000000 2.923325 6.255216 6.404298 4.759958 3.462077 5.295445 5.122795 3.919408 2.185990 5.878393 3.446464 1.093946 2.176931 5.585427 6.258944 4.779437 6.200910 4.708575 5.145152 5.014808 2.496638 4.345715 0.000000 7.705895 0.996338 2.393652 4.483605 4.778435 3.278281 5.789007 5.004224 5.407597 1.968847 5.799180 6.152093 6.311455 4.609729 3.698607 3.443519 5.983288 6.017441 6.660814 4.922212 5.657426 6.294719 6.865179 0.000000 C10H11ClO2 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 0 187.55879999999996 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1707676 0.3453972 0.3081110 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= 27333 LenC2= 5017 LenP2D= 17053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.70D-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= 155 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.113486336797 -997.086270380421 0.027215956376 -997.288152546979 -0.201882166557 -997.191130316869 0.097022230110 -997.388236257094 -0.197105940225 -997.406185197200 -0.017948940106 -997.408151924250 -0.001966727050 -997.408338987910 -0.000187063660 -997.408353714344 -0.000014726434 -997.408450471949 -0.000096757605 -997.408450083388 0.000000388561 -997.408450767077 -0.000000683689 -997.408450823354 -0.000000056277 -997.408450847586 -0.000000024231 -997.408450847956 -0.000000000370 -997.408450848029 -0.000000000073 -997.408450848026 0.000000000003 -997.408450848043 -0.000000000017 -997.408450848 18 9.934646087063e+02 -4.014139673666e+03 1.189432576542e+03 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=85047401. 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= 7.49D-15 1.33D-09 XBig12= 2.34D+02 9.23D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 6.06D+01 2.67D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 4.36D-01 1.21D-01. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 4.60D-04 2.98D-03. 49 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 6.84D-08 2.25D-05. 6 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 5.59D-12 3.00D-07. 1 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 1.98D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.706 17.281 100.155 4.526 -12.805 102.584 253.100 39.593 160.354 12.913 -44.689 221.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT934.300S 2018-04-10T15:49:47.000+02:00 -100.69999 -18.81732 -18.77423 -10.04553 -9.96655 -9.92614 -9.92531 -9.92322 -9.92146 -9.91989 -9.91821 -9.91485 -9.89752 -9.17901 -7.00471 -6.99108 -6.99076 -1.02321 -0.94301 -0.80928 -0.77182 -0.73905 -0.68956 -0.67814 -0.65239 -0.58265 -0.56380 -0.55087 -0.51621 -0.46475 -0.45540 -0.43427 -0.42539 -0.41668 -0.41332 -0.39486 -0.38699 -0.37876 -0.35862 -0.35173 -0.34653 -0.34350 -0.32853 -0.32150 -0.30238 -0.30014 -0.28376 -0.28186 -0.26621 -0.24106 -0.23816 -0.21700 -0.05883 -0.05045 -0.04548 -0.01269 0.03373 0.07406 0.08267 0.09639 0.10203 0.10950 0.12465 0.13231 0.14255 0.14919 0.15171 0.16225 0.17169 0.17538 0.18398 0.19022 0.21255 0.21821 0.22031 0.22753 0.24729 0.26447 0.28083 0.29742 0.29897 0.30520 0.31573 0.32342 0.33048 0.34379 0.35239 0.35847 0.36968 0.38181 0.38814 0.40174 0.40431 0.41171 0.43360 0.43796 0.44741 0.45474 0.45632 0.48092 0.49265 0.50283 0.51882 0.52318 0.56959 0.59111 0.60410 0.62191 0.62836 0.65904 0.67193 0.68809 0.69509 0.72831 0.73930 0.74570 0.78534 0.80328 0.82541 0.85795 0.86778 0.88980 0.90365 0.93390 0.95975 0.96572 0.99939 1.00881 1.03538 1.06387 1.07311 1.09546 1.11254 1.12481 1.18863 1.20422 1.24610 1.26210 1.35669 1.37290 1.47700 1.57678 1.69294 5.87790 5.90873 5.91332 8.80487 22.28492 22.38474 22.50671 22.56346 22.58218 22.61802 22.64172 22.67344 22.69349 22.77302 41.44740 41.52703 217.70581 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.064180 -0.411665 -0.240634 -0.222992 0.521579 -0.492155 -0.724901 -0.415971 -0.384801 0.196565 -0.211700 -0.226001 -0.107904 0.247852 0.247541 0.254416 0.216805 0.208181 0.236627 0.256870 0.230712 0.255073 0.252169 0.378512 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 -0.064180 -0.033153 -0.240634 0.024860 0.521579 0.009802 -0.063288 -0.159101 -0.154089 0.196565 0.043372 0.026168 -0.107904 0.00000 1.03419245e+00 4.82259240e-01 -3.66106392e-01 1.52706307e+02 1.72812408e+01 1.00154625e+02 4.52581685e+00 -1.28045474e+01 1.02583685e+02 -16.1246 -0.5374 -0.0029 0.0010 0.0013 6.9392 26.8959 30.7260 44.9718 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 26.3317 30.7154 44.9570 89.6676 145.3793 165.5518 211.3453 234.6882 253.7945 303.9361 337.6419 373.4493 408.0740 428.2815 482.7788 512.7310 539.0118 586.2303 615.2472 627.7374 659.7428 722.4458 756.6098 827.4282 832.8213 850.9733 903.4531 934.4327 950.6769 966.7745 998.9549 1023.3375 1046.6422 1073.5535 1078.0166 1110.9866 1123.5666 1178.7496 1185.6169 1212.7965 1251.3069 1289.3697 1294.5974 1326.2075 1358.1038 1381.1804 1394.5615 1404.5678 1435.1323 1473.5137 1476.9305 1483.0677 1586.6075 1599.6347 1662.0529 2979.1181 2986.3996 3010.9502 3066.9866 3073.4650 3087.6267 3128.1752 3142.2478 3166.6882 3171.4389 3506.6376 3.8772 7.9745 12.0120 4.7640 3.5983 4.4597 3.9911 1.1290 3.6507 4.4869 5.0015 4.5396 2.8753 3.9902 3.7880 2.0988 2.7340 3.9465 2.7915 6.3125 1.6558 3.2895 4.4868 1.3501 1.4183 3.1043 1.9304 2.0633 1.3820 1.3793 4.3354 1.8057 2.0950 2.6261 2.2884 1.9251 1.6751 1.3336 1.1234 1.9157 1.4499 1.3700 1.4288 1.9718 1.7732 5.0893 1.2280 2.0771 1.0960 1.5032 1.1051 1.3440 7.1705 6.2404 8.3880 1.0366 1.0645 1.0846 1.0979 1.0962 1.0997 1.0890 1.0897 1.0952 1.0964 1.0639 0.0016 0.0044 0.0143 0.0226 0.0448 0.0720 0.1050 0.0366 0.1385 0.2442 0.3359 0.3730 0.2821 0.4312 0.5202 0.3251 0.4680 0.7991 0.6226 1.4656 0.4246 1.0116 1.5133 0.5446 0.5796 1.3245 0.9283 1.0615 0.7359 0.7595 2.5490 1.1141 1.3522 1.7832 1.5669 1.4000 1.2459 1.0917 0.9304 1.6602 1.3376 1.3419 1.4109 2.0434 1.9270 5.7202 1.4071 2.4143 1.3300 1.9230 1.4202 1.7416 10.6351 9.4082 13.6521 5.4207 5.5937 5.7933 6.0848 6.1007 6.1770 6.2787 6.3391 6.4709 6.4973 7.7075 0.2796 0.8812 1.7655 0.1151 2.1565 0.3426 0.3906 0.1974 1.1730 0.8273 4.5381 4.9728 0.1392 3.6847 13.2551 21.6481 65.0280 12.6173 3.8024 0.0855 145.5594 6.6283 7.2210 15.8909 34.6881 3.4475 25.1774 10.0616 0.1126 0.7608 46.5980 42.3222 136.6450 40.4297 61.8884 16.5153 38.9909 0.4452 0.1405 3.9828 1.9103 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