Gaussian 09 GINC-KIMIK2080 CBGUSER 000096277 EM64L-G09RevD.01 29-Jun-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 191.54749999999996 0 1 AuxInfo=1/0/N:13,9,10,7,8,6,11,5,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22ClOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28035.inp" -scrdir="/scratch/" chk=000096277.chk nprocshared=4 mem=3GB #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 000096277 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 13 13 13 11 5 6 12 13 12 7 8 12 14 15 9 16 10 17 11 18 11 19 20 21 22 1.7208 1.3609 1.4268 1.3655 1.4312 1.2235 1.3949 1.3949 1.506 1.0949 1.097 1.3949 1.086 1.395 1.0866 1.3949 1.087 1.3947 1.087 1.0942 1.0933 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 2 2 7 2 2 2 12 12 14 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 3 3 4 3 3 3 20 20 21 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 13 7 8 8 12 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 9 10 10 4 6 6 20 21 22 21 22 22 117.0816 115.4846 120.0068 119.9925 120.0007 108.8464 109.1401 111.6843 108.8643 106.5757 111.6319 119.9976 122.2693 117.7134 119.9968 120.3191 119.6842 120.0015 119.2205 120.7771 120.0013 119.1876 120.8111 119.9915 120.0062 120.0022 126.0607 108.9718 124.9675 110.2482 108.119 110.2408 108.724 110.7199 108.7213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 5 13 13 12 12 12 2 2 8 8 2 2 7 7 2 2 14 14 15 15 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 6 6 6 12 12 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 12 14 15 4 6 20 21 22 9 16 9 16 10 17 10 17 3 4 3 4 3 4 11 18 11 18 11 19 11 19 1 10 1 10 1 9 1 9 29.999 -149.8983 150.6603 -90.6478 33.2652 -0.0107 -179.9697 -61.2622 -179.994 61.2817 -179.8927 1.7597 0.0046 -178.3431 179.9022 -0.07 0.0049 -179.9673 178.9049 -1.0547 60.0401 -119.9195 -60.5012 119.5392 -0.0091 -179.6631 178.4127 -1.2413 -0.0098 -179.9889 179.9626 -0.0165 -179.9951 0.0042 -0.3466 179.6528 -179.9954 0.0052 -0.0167 179.984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4428 LenP2D= 14942. 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 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00134 0.00341 0.01926 0.02112 0.02155 0.02156 0.02157 0.02157 0.02158 0.02161 0.02168 0.02202 0.02260 0.04554 0.06654 0.07657 0.10233 0.10687 0.11129 0.12498 0.14147 0.15632 0.15995 0.16005 0.16033 0.16084 0.16147 0.17846 0.22034 0.22358 0.23104 0.24668 0.24855 0.25017 0.25222 0.25488 0.27298 0.30966 0.33487 0.34058 0.34209 0.34296 0.34339 0.34559 0.35162 0.35176 0.35250 0.35522 0.39327 0.41987 0.42371 0.42934 0.45924 0.46452 0.46707 0.48022 0.51437 0.53782 0.91929 RFO step: Lambda=-4.59330462D-09. 1 2 0.00022734 0.00000004 0.00000004 0.00000001 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 A35 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 3.44946 2.65676 2.74622 2.64372 2.80526 2.34821 2.67765 2.67817 2.88414 2.09581 2.09643 2.67422 2.06678 2.65961 2.06668 2.65476 2.06694 2.66710 2.06659 2.08395 2.07586 2.08382 2.04406 2.01746 2.17883 2.00334 2.10102 1.88464 1.94827 1.94758 1.89839 1.89721 1.88669 2.08602 2.12439 2.07277 2.09538 2.07323 2.11457 2.08391 2.09727 2.10200 2.07813 2.10180 2.10326 2.08184 2.07944 2.12191 2.17038 1.87517 2.23763 1.92236 1.82843 1.92252 1.94083 1.90750 1.94123 -0.00035 3.14109 3.13615 -1.06116 1.05215 -0.00353 3.13567 -1.05803 3.13652 1.04733 -3.14110 0.00113 0.00065 -3.14030 -3.14158 -0.00006 -0.00013 3.14139 3.11811 -0.02600 1.00096 -2.14315 -1.04946 2.08961 -0.00068 3.14075 3.14029 -0.00146 -0.00036 3.14139 3.14131 -0.00013 3.14135 0.00020 -0.00009 -3.14124 -3.14083 0.00033 0.00061 -3.14142 0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00003 -0.00001 -0.00007 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00004 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00033 -0.00029 -0.00030 0.00003 0.00005 0.00003 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 0.00010 0.00005 0.00010 0.00005 0.00012 0.00007 -0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00006 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00003 0.00013 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 -0.00005 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00049 0.00059 0.00046 0.00057 0.00049 0.00060 0.00004 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00010 -0.00004 0.00000 -0.00013 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00005 -0.00006 -0.00002 -0.00004 -0.00010 -0.00010 0.00005 0.00003 0.00004 0.00007 0.00012 -0.00035 -0.00032 -0.00032 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00059 0.00064 0.00056 0.00062 0.00062 0.00067 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 3.44947 2.65685 2.74617 2.64372 2.80513 2.34820 2.67765 2.67814 2.88414 2.09582 2.09643 2.67421 2.06677 2.65963 2.06668 2.65478 2.06693 2.66708 2.06659 2.08396 2.07587 2.08383 2.04408 2.01750 2.17881 2.00332 2.10105 1.88465 1.94830 1.94761 1.89836 1.89719 1.88667 2.08599 2.12441 2.07278 2.09537 2.07324 2.11457 2.08391 2.09731 2.10196 2.07812 2.10179 2.10328 2.08180 2.07946 2.12192 2.17038 1.87516 2.23764 1.92238 1.82846 1.92257 1.94078 1.90749 1.94119 -0.00045 3.14099 3.13620 -1.06113 1.05219 -0.00346 3.13579 -1.05838 3.13620 1.04701 -3.14112 0.00114 0.00064 -3.14029 -3.14158 -0.00007 -0.00014 3.14138 3.11869 -0.02536 1.00152 -2.14253 -1.04885 2.09028 -0.00065 3.14075 3.14030 -0.00148 -0.00034 3.14139 3.14133 -0.00013 3.14131 0.00017 -0.00010 -3.14123 -3.14081 0.00033 0.00064 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.001395 0.000227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.785341e-09 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 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 13 13 13 11 5 6 12 13 12 7 8 12 14 15 9 16 10 17 11 18 11 19 20 21 22 1.8254 1.4059 1.4532 1.399 1.4845 1.2426 1.4169 1.4172 1.5262 1.1091 1.1094 1.4151 1.0937 1.4074 1.0936 1.4048 1.0938 1.4114 1.0936 1.1028 1.0985 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 2 2 7 2 2 2 12 12 14 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 3 3 4 3 3 3 20 20 21 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 13 7 8 8 12 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 9 10 10 4 6 6 20 21 22 21 22 22 117.1163 115.5919 124.8375 114.783 120.3795 107.9821 111.6279 111.588 108.7698 108.7019 108.0993 119.5201 121.7189 118.7611 120.0567 118.7874 121.1559 119.3994 120.1648 120.4358 119.0681 120.4241 120.5078 119.2804 119.1433 121.5762 124.3534 107.4395 128.2069 110.143 104.7611 110.1524 111.2017 109.2919 111.2242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 5 13 13 12 12 12 2 2 8 8 2 2 7 7 2 2 14 14 15 15 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 6 6 6 12 12 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 12 14 15 4 6 20 21 22 9 16 9 16 10 17 10 17 3 4 3 4 3 4 11 18 11 18 11 19 11 19 1 10 1 10 1 9 1 -0.0201 179.9713 179.6883 -60.8 60.2838 -0.2023 179.6604 -60.6204 179.7094 60.0077 -179.9716 0.0648 0.0375 -179.9261 -179.9992 -0.0033 -0.0074 179.9885 178.6544 -1.4898 57.3508 -122.7934 -60.1298 119.726 -0.0392 179.9519 179.9255 -0.0834 -0.0205 179.9885 179.9837 -0.0073 179.9861 0.0113 -0.0049 -179.9798 -179.9561 0.0188 0.0348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.54749999999996 AuxInfo=1/0/N:13,9,10,7,8,6,11,5,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22ClOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871418 0.000000 8.826790 3.576299 0.000000 8.364266 2.690751 2.308360 0.000000 4.510530 1.360888 4.663815 3.955123 0.000000 6.642957 1.426788 2.338790 2.424259 2.378170 0.000000 3.999826 2.386692 5.014887 4.905961 1.394863 2.783596 0.000000 3.999921 2.386553 5.772431 4.649182 1.394900 3.613955 2.416013 0.000000 2.703052 3.658430 6.333761 6.202063 2.415965 4.152824 1.394887 2.789719 0.000000 2.703127 3.658410 6.949071 6.001121 2.416051 4.749612 2.789758 1.394962 2.415891 0.000000 1.720796 4.150622 7.189326 6.666150 2.789734 4.964968 2.416021 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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 O 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 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0.20102 1.17436 0.81409 0.75456 0.49563 0.92305 0.92118 0.78645 0.04848 0.02572 0.22362 1.17433 0.81402 0.75075 0.61185 0.80068 0.95570 0.85702 -0.04391 0.02997 0.23439 1.17454 0.81393 0.80608 0.20154 0.88043 0.84947 0.74830 0.06932 0.07538 0.16662 1.17428 0.81436 0.75153 0.65716 0.72627 0.97017 0.97152 0.07137 0.18790 0.19091 0.51395 0.23836 0.51041 0.24631 0.51978 0.22571 0.51354 0.22070 0.51628 0.23161 0.51545 0.22786 0.51380 0.24219 0.51551 0.24468 0.51367 0.24148 -2.8188 2.5368 -0.4096 3.8143 -76.2516 -81.0849 -82.7938 -9.0528 2.6424 2.7103 3.7918 -1.0415 -2.7504 -9.0528 2.6424 2.7103 -238.6363 -13.3842 12.5649 -1.1931 7.8726 -7.3856 -43.3384 -3.9015 4.7533 4.5220 -4879.5258 -438.1361 -171.7915 -170.2821 129.2888 -53.0873 9.8113 49.1758 1.1682 -973.4964 -903.4030 -109.5784 2.1395 12.7406 -12.8231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.54749999999996 AuxInfo=1/0/N:13,9,10,7,8,6,11,5,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22ClOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029852 0.000000 9.220413 3.621138 0.000000 8.796797 2.773442 2.337360 0.000000 4.628325 1.405896 4.790469 4.179174 0.000000 6.893225 1.453235 2.359312 2.493879 2.439449 0.000000 4.115178 2.502048 5.138374 5.130136 1.416949 2.880668 0.000000 4.108799 2.378129 5.989371 4.934632 1.417228 3.707504 2.459149 0.000000 2.795343 3.768398 6.544028 6.485695 2.446706 4.294735 1.415137 2.830969 0.000000 2.798789 3.684412 7.226483 6.327194 2.446907 4.884282 2.838726 1.407404 2.458047 0.000000 1.825374 4.205093 7.444175 6.974029 2.802951 5.099425 2.434754 2.429587 1.404840 1.411368 0.000000 8.315198 2.410537 1.398997 1.242617 3.726480 1.526219 4.385988 4.779982 5.793641 6.092595 6.498597 0.000000 10.641226 4.847343 1.484477 2.759243 6.124216 3.748280 6.589528 7.220002 8.001209 8.522413 8.845766 2.440292 0.000000 6.876497 2.128374 2.583148 3.193415 2.762984 1.109054 2.859982 4.079622 4.212602 5.116117 5.150327 2.156068 3.997523 0.000000 6.869491 2.128137 2.604647 3.178093 2.758865 1.109383 2.852214 4.077029 4.204604 5.112043 5.143987 2.155431 4.009745 1.795883 0.000000 4.960533 2.804008 4.577435 5.057323 2.198506 2.593879 1.093693 3.460098 2.165220 3.932229 3.418527 4.103869 6.060612 2.376008 2.367212 0.000000 4.982577 2.553083 6.095561 4.642309 2.167340 4.003040 3.440103 1.093640 3.924368 2.183918 3.431706 4.769005 7.172127 4.506043 4.505650 4.354292 0.000000 2.924621 4.673042 7.064665 7.299519 3.440598 4.961672 2.180483 3.924718 1.093775 3.447020 2.174097 6.487265 8.546003 4.746904 4.737733 2.491021 5.018143 0.000000 2.928998 4.553699 8.157149 7.050117 3.441190 5.847573 3.932293 2.176132 3.446323 1.093592 2.180596 6.955476 9.395646 6.119035 6.115775 5.025737 2.527021 4.346296 0.000000 10.923013 5.058571 2.132437 2.752371 6.373789 4.113659 6.947508 7.377354 8.352557 8.707796 9.119216 2.734205 1.102781 4.612684 4.252496 6.499307 7.239001 8.950528 9.531304 0.000000 11.237156 5.662860 2.059452 3.821838 6.849500 4.414985 7.131358 8.038139 8.518873 9.285682 9.479023 3.318358 1.098499 4.501658 4.525533 6.464149 8.086720 8.948873 10.209788 1.816325 0.000000 10.921363 5.045778 2.132500 2.741919 6.366185 4.115111 6.952105 7.360992 8.357495 8.694877 9.115821 2.729874 1.102709 4.258027 4.625494 6.512582 7.213792 8.962189 9.513644 1.798781 1.816511 0.000000 3.1545740 0.2122642 0.1993969 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= 149 149 149 149 149 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 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= 4376 LenP2D= 14690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.56D-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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1033.00708263819 -1032.95887312038 0.048209517812 -1033.15329165693 -0.194418536553 -1033.08274949909 0.070542157840 -1033.22746162465 -0.144712125562 -1033.24878396046 -0.021322335812 -1033.24911080281 -0.000326842346 -1033.24921204886 -0.000101246048 -1033.24922702575 -0.000014976899 -1033.24927833165 -0.000051305897 -1033.24927788102 0.000000450631 -1033.24927859355 -0.000000712528 -1033.24927863420 -0.000000040647 -1033.24927865276 -0.000000018563 -1033.24927865394 -0.000000001181 -1033.24927865399 -0.000000000050 -1033.24927865399 0.000000000005 -1033.24927865400 -0.000000000017 -1033.24927865 18 1.030238326634e+03 -4.071748664324e+03 1.189111476877e+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= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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. -1.10899743e+00 9.98068096e-01 -1.61141885e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.045660884 0.008445458 -0.009524916 -0.020122718 -0.028221395 0.002214938 0.007973560 0.022446601 0.002008857 -0.013812966 -0.030833948 -0.004304751 0.008506503 0.010600934 -0.001375430 -0.003865550 0.005317661 0.002071724 0.007622105 0.014314966 0.001287615 -0.001603481 -0.014346525 0.000082362 0.002870761 0.009532822 0.000919395 0.002581564 -0.009693264 -0.000875383 -0.027593241 -0.003065223 0.005738756 0.018134282 0.004884092 0.008370015 -0.024044979 -0.001955761 -0.006291239 -0.002055246 0.010630751 0.002576672 0.004055188 0.008205468 -0.001907439 -0.004664684 0.002803211 0.001431021 -0.004007586 -0.003759653 -0.000030817 0.003554937 0.004275810 0.000022190 0.004047124 -0.002985380 -0.001621333 -0.001483171 -0.006470977 -0.003374948 0.001138715 0.006361760 0.000252780 -0.002892001 -0.006487408 0.002329932 0.045660884 0.011299335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.26608682673 -1033.26609584620 -0.000009019470 -1033.26609577589 0.000000070318 -1033.26609585539 -0.000000079506 -1033.26609585645 -0.000000001057 -1033.26609585684 -0.000000000392 -1033.26609585684 -0.000000000003 -1033.26609585683 0.000000000008 -1033.26609586 8 1.029308980018e+03 -4.030753017658e+03 1.169222019270e+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= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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. (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 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 -100.701995 -18.822758 -18.809753 -18.778430 -10.046585 -9.986533 -9.981338 -9.967086 -9.962933 -9.928697 -9.926926 -9.926665 -9.920613 -9.181006 -7.006785 -6.992967 -6.992756 -1.025763 -0.989713 -0.948303 -0.811925 -0.765137 -0.721649 -0.698543 -0.672945 -0.639977 -0.577442 -0.549844 -0.521200 -0.502773 -0.469755 -0.462611 -0.442583 -0.432273 -0.422294 -0.417641 -0.409177 -0.396038 -0.384242 -0.368926 -0.350255 -0.349582 -0.338869 -0.322145 -0.315704 -0.301111 -0.273711 -0.268613 -0.265588 -0.245321 -0.244124 -0.203235 -0.062212 -0.053876 -0.040823 -0.014880 0.015475 0.050766 0.081388 0.087132 0.088443 0.096748 0.125927 0.137152 0.142225 0.152324 0.154649 0.156892 0.170416 0.178561 0.196784 0.209496 0.215071 0.216774 0.234938 0.249734 0.255642 0.269779 0.279030 0.284649 0.300243 0.312157 0.315042 0.325123 0.341456 0.349263 0.350845 0.369647 0.375716 0.381054 0.391879 0.394957 0.405408 0.417152 0.431233 0.445128 0.455305 0.483154 0.485281 0.498192 0.523326 0.595649 0.604794 0.613790 0.620528 0.632081 0.659086 0.677737 0.686648 0.697345 0.731840 0.775331 0.777372 0.781129 0.814891 0.833280 0.851433 0.863447 0.895271 0.907381 0.930997 0.956493 0.975267 1.016110 1.028057 1.030668 1.051484 1.066443 1.091830 1.111065 1.161838 1.179881 1.243640 1.307888 1.325715 1.450858 1.627803 1.683135 1.786283 5.875802 5.906667 5.910473 8.803109 22.249333 22.387114 22.487482 22.493786 22.553910 22.569430 22.604808 22.672268 22.755631 41.482137 41.512152 41.547695 217.704356 137.016909 29.116250 29.115792 29.116953 15.956481 15.956908 15.957187 15.956658 15.958668 15.954948 15.955114 15.955079 15.954635 21.398091 20.479076 20.497620 20.497501 2.482459 2.545325 2.835749 1.865060 2.302820 1.781743 1.623494 1.950744 1.865887 1.489664 1.776049 1.791152 1.413228 1.550598 1.165404 1.721897 1.490051 1.238036 1.918494 1.792161 1.207612 1.572238 1.274743 1.444961 1.897696 1.623672 2.158314 1.650174 2.137697 2.262003 2.383836 2.122685 1.156715 2.444782 1.873476 2.009855 1.648786 1.724202 2.652476 2.226112 1.730398 1.537124 1.816360 1.259431 1.741796 1.778780 1.496298 1.320359 1.774125 1.517119 1.151377 1.564527 1.895044 1.045509 1.498154 1.677107 1.228869 1.716662 1.115410 1.587186 1.992384 1.233616 1.881255 1.618540 1.746091 1.307980 1.340352 1.428910 2.063419 1.870966 1.429209 1.812992 1.618231 1.517784 2.164057 2.132595 2.507348 1.462223 1.939268 1.926989 2.599354 1.494748 3.291842 2.686656 2.878966 2.492453 2.082254 2.393693 2.812094 2.713465 2.493498 3.234489 2.508954 2.706365 2.501490 2.957125 2.741632 2.829485 2.887331 2.713922 2.722026 2.955564 2.801938 2.801730 2.926334 3.007007 2.926205 2.512918 3.034506 2.946018 2.579265 2.848986 3.153858 2.867466 2.881771 2.764745 2.808602 2.833654 3.035820 5.053135 5.296680 5.404824 16.519466 16.516676 16.579378 34.858027 57.407825 57.408847 57.391167 57.404884 57.407544 57.385332 57.393166 57.395874 57.382590 105.849522 105.843135 105.842090 561.913800 1.029308980018D+03 PT1878.800S 2017-06-29T12:06:41.000+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 O C C C C C C C C C H H H H H H H H H -0.010760 -0.230246 -0.237497 -0.187670 0.362189 -0.391826 -0.341697 -0.355981 -0.202171 -0.167137 -0.184814 0.214392 -0.515478 0.247689 0.243275 0.254507 0.265764 0.252108 0.256688 0.244008 0.239802 0.244854 0.00000 -9.98653 -9.98134 -9.96709 -9.96293 -9.92870 -9.92693 -9.92666 -9.92061 -9.18101 -7.00679 -6.99297 -6.99276 -1.02576 -0.98971 -0.94830 -0.81193 -0.76514 -0.72165 -0.69854 -0.67294 -0.63998 -0.57744 -0.54984 -0.52120 -0.50277 -0.46975 -0.46261 -0.44258 -0.43227 -0.42229 -0.41764 -0.40918 -0.39604 -0.38424 -0.36893 -0.35026 -0.34958 -0.33887 -0.32214 -0.31570 -0.30111 -0.27371 -0.26861 -0.26559 -0.24532 -0.24412 -0.20324 -0.06221 -0.05388 -0.04082 -0.01488 0.01548 0.05077 0.08139 0.08713 0.08844 0.09675 0.12593 0.13715 0.14223 0.15232 0.15465 0.15689 0.17042 0.17856 0.19678 0.20950 0.21507 0.21677 0.23494 0.24973 0.25564 0.26978 0.27903 0.28465 0.30024 0.31216 0.31504 0.32512 0.34146 0.34926 0.35084 0.36965 0.37572 0.38105 0.39188 0.39496 0.40541 0.41715 0.43123 0.44513 0.45531 0.48315 0.48528 0.49819 0.52333 0.59565 0.60479 0.61379 0.62053 0.63208 0.65909 0.67774 0.68665 0.69734 0.73184 0.77533 0.77737 0.78113 0.81489 0.83328 0.85143 0.86345 0.89527 0.90738 0.93100 0.95649 0.97527 1.01611 1.02806 1.03067 1.05148 1.06644 1.09183 1.11107 1.16184 1.17988 1.24364 1.30789 1.32571 1.45086 1.62780 1.68313 1.78628 5.87580 5.90667 5.91047 8.80311 22.24933 22.38711 22.48748 22.49379 22.55391 22.56943 22.60481 22.67227 22.75563 41.48214 41.51215 41.54769 217.70436 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|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 -100.70199 -18.82276 -18.80975 -18.77843 -10.04658 -9.98653 -9.98134 -9.96709 -9.96293 -9.92870 -9.92693 -9.92666 -9.92061 -9.18101 -7.00679 -6.99297 -6.99276 -1.02576 -0.98971 -0.94830 -0.81193 -0.76514 -0.72165 -0.69854 -0.67294 -0.63998 -0.57744 -0.54984 -0.52120 -0.50277 -0.46975 -0.46261 -0.44258 -0.43227 -0.42229 -0.41764 -0.40918 -0.39604 -0.38424 -0.36893 -0.35026 -0.34958 -0.33887 -0.32214 -0.31570 -0.30111 -0.27371 -0.26861 -0.26559 -0.24532 -0.24412 -0.20324 -0.06221 -0.05388 -0.04082 -0.01488 0.01548 0.05077 0.08139 0.08713 0.08844 0.09675 0.12593 0.13715 0.14223 0.15232 0.15465 0.15689 0.17042 0.17856 0.19678 0.20950 0.21507 0.21677 0.23494 0.24973 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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 O 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 1.22403 0.97453 1.01049 1.08693 0.92884 1.78230 1.80273 1.80255 0.22890 0.22734 0.22793 0.66307 0.92281 0.91432 0.57681 0.96247 0.98368 1.13233 0.85933 0.94640 0.90725 0.97131 1.14232 1.31797 0.17853 0.32569 0.46317 1.13241 0.85929 0.95195 0.88937 0.98170 1.17151 1.26034 0.17111 0.37771 0.47735 1.13256 0.85911 0.98237 0.85131 1.29451 1.06950 1.00505 0.41423 0.22092 0.36545 1.17446 0.81407 0.77756 0.29109 0.76596 0.95016 0.81689 -0.06310 -0.08396 0.19825 1.17432 0.81413 0.74364 0.65088 0.80324 0.83441 0.98234 0.07778 0.10847 0.18123 1.17432 0.81418 0.74798 0.51996 0.92112 0.91179 0.80487 0.03808 0.10479 0.28095 1.17435 0.81412 0.75165 0.54959 0.90870 0.93454 0.78201 0.03132 0.16906 0.23807 1.17438 0.81407 0.75183 0.53703 0.90552 0.93684 0.77197 -0.01060 0.10024 0.22674 1.17439 0.81412 0.75530 0.51326 0.92684 0.91844 0.76792 0.05274 0.03255 0.22819 1.17448 0.81403 0.74789 0.64524 0.75095 0.94359 0.84569 -0.04124 -0.01451 0.25096 1.17463 0.81392 0.80488 0.24617 0.87638 0.83208 0.72768 0.06687 0.06796 0.17288 1.17437 0.81434 0.75269 0.67101 0.67700 0.97118 0.97974 0.06405 0.18945 0.20122 0.50647 0.24828 0.50642 0.24894 0.51572 0.23335 0.50966 0.22585 0.51153 0.23485 0.51120 0.23082 0.50961 0.24464 0.51266 0.24994 0.50955 0.24424 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 O C C C C C C C C C H H H H H H H H H -0.063540 -0.244289 -0.272750 -0.195029 0.358612 -0.370436 -0.318042 -0.353409 -0.208021 -0.183759 -0.117076 0.216535 -0.495047 0.245241 0.244641 0.250937 0.264487 0.253621 0.257974 0.245747 0.237395 0.246208 0.00000 -1.27371794e+00 1.00130131e+00 6.45610702e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2375 2.5451 0.1641 4.1213 -77.9467 -80.6540 -84.0283 -9.8262 -0.8127 -0.3652 2.9297 0.2223 -3.1520 -9.8262 -0.8127 -0.3652 -280.3127 -9.5142 1.6554 -3.0474 8.0396 -4.1323 -45.9105 -3.6967 3.0023 6.1925 -5368.7011 -448.0777 -115.4186 -195.1628 -122.3890 -52.2300 -18.5017 -127.4587 -24.9197 -1050.9846 -997.5823 -106.2218 -17.0234 -48.2836 -7.2751 0 -1033.2660959 5.886E-9 1.148E-5 2.1781504,0.1652868,-2.3434372,-7.3055254,-0.6042216,-0.2715344 C01 [X(C9H9Cl1O3)] -1.2737179 1.0013013 0.0645611 @ 0.000005680 0.000003636 0.000003714 -0.000039144 0.000001307 -0.000005599 -0.000032701 -0.000010498 -0.000003191 0.000001574 0.000005552 -0.000005868 0.000046248 -0.000000113 0.000000586 0.000010519 -0.000013187 0.000002422 -0.000003634 0.000004597 0.000001668 -0.000017288 0.000004130 -0.000003886 -0.000005814 0.000005749 0.000007614 0.000013158 0.000007809 -0.000002549 -0.000010609 -0.000012917 0.000000389 -0.000000542 -0.000004509 -0.000001043 0.000043473 0.000009723 0.000003554 -0.000003704 -0.000001341 0.000002352 -0.000001187 0.000004292 0.000002245 0.000001775 -0.000002263 0.000006689 0.000001499 0.000001660 -0.000007350 0.000002445 -0.000002230 0.000008385 -0.000000877 0.000000904 -0.000004946 -0.000002984 0.000003022 -0.000004572 -0.000003845 -0.000001743 0.000001569 -0.000004043 -0.000003583 -0.000002184 191.54749999999996 AuxInfo=1/0/N:13,9,10,7,8,6,11,5,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22ClOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000096277 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.54749999999996 0 1 AuxInfo=1/0/N:13,9,10,7,8,6,11,5,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22ClOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8617.inp" -scrdir="/scratch/" chk=000096277-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 000096277 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000056 0.000018 0.009451 0.002565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.369878e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.9559545078 156 360 156 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 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 0 191.54749999999996 AuxInfo=1/0/N:13,9,10,7,8,6,11,5,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22ClOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029852 0.000000 9.220412 3.621138 0.000000 8.796797 2.773442 2.337360 0.000000 4.628324 1.405896 4.790469 4.179174 0.000000 6.893225 1.453234 2.359312 2.493879 2.439449 0.000000 4.115178 2.502048 5.138374 5.130136 1.416948 2.880668 0.000000 4.108798 2.378129 5.989370 4.934633 1.417228 3.707503 2.459149 0.000000 2.795342 3.768397 6.544028 6.485696 2.446706 4.294736 1.415137 2.830969 0.000000 2.798789 3.684412 7.226483 6.327194 2.446906 4.884282 2.838726 1.407404 2.458047 0.000000 1.825373 4.205093 7.444175 6.974030 2.802952 5.099425 2.434755 2.429587 1.404840 1.411368 0.000000 8.315198 2.410538 1.398996 1.242617 3.726480 1.526220 4.385988 4.779982 5.793641 6.092595 6.498598 0.000000 10.641226 4.847343 1.484478 2.759243 6.124216 3.748281 6.589528 7.220002 8.001209 8.522413 8.845766 2.440292 0.000000 6.876496 2.128373 2.583148 3.193415 2.762984 1.109055 2.859981 4.079622 4.212602 5.116117 5.150327 2.156069 3.997523 0.000000 6.869491 2.128137 2.604647 3.178093 2.758865 1.109382 2.852214 4.077029 4.204604 5.112042 5.143987 2.155431 4.009745 1.795882 0.000000 4.960533 2.804008 4.577435 5.057323 2.198507 2.593880 1.093693 3.460098 2.165220 3.932229 3.418528 4.103869 6.060613 2.376008 2.367212 0.000000 4.982576 2.553083 6.095561 4.642310 2.167340 4.003040 3.440103 1.093640 3.924368 2.183917 3.431706 4.769005 7.172128 4.506043 4.505650 4.354292 0.000000 2.924621 4.673042 7.064665 7.299520 3.440598 4.961672 2.180483 3.924718 1.093775 3.447020 2.174097 6.487265 8.546003 4.746903 4.737733 2.491021 5.018143 0.000000 2.928998 4.553698 8.157149 7.050117 3.441190 5.847573 3.932293 2.176132 3.446323 1.093592 2.180595 6.955476 9.395645 6.119034 6.115775 5.025738 2.527020 4.346296 0.000000 10.923012 5.058571 2.132437 2.752371 6.373789 4.113660 6.947508 7.377354 8.352557 8.707796 9.119216 2.734205 1.102781 4.612684 4.252496 6.499307 7.239001 8.950528 9.531304 0.000000 11.237155 5.662860 2.059452 3.821837 6.849500 4.414985 7.131358 8.038139 8.518873 9.285681 9.479023 3.318358 1.098499 4.501657 4.525533 6.464148 8.086720 8.948872 10.209788 1.816326 0.000000 10.921363 5.045779 2.132500 2.741918 6.366185 4.115112 6.952105 7.360992 8.357496 8.694876 9.115822 2.729873 1.102709 4.258028 4.625493 6.512583 7.213792 8.962189 9.513644 1.798781 1.816512 0.000000 C9H9ClO3 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 0 191.54749999999996 AuxInfo=1/0/N:13,9,10,7,8,6,11,5,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22ClOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1545745 0.2122642 0.1993969 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= 4376 LenP2D= 14690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.56D-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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1033.03939755807 -1032.96006962602 0.079327932049 -1033.16730768555 -0.207238059530 -1033.05296968387 0.114338001682 -1033.24788060644 -0.194910922575 -1033.26559555059 -0.017714944145 -1033.26597136640 -0.000375815812 -1033.26605118065 -0.000079814245 -1033.26606211518 -0.000010934536 -1033.26607809737 -0.000015982187 -1033.26607726594 0.000000831424 -1033.26607837308 -0.000001107133 -1033.26607840974 -0.000000036665 -1033.26607845695 -0.000000047203 -1033.26607846012 -0.000000003171 -1033.26607846028 -0.000000000165 -1033.26607846029 -0.000000000010 -1033.26607846031 -0.000000000019 -1033.26607846 18 1.029309085021e+03 -4.030753232774e+03 1.169222114784e+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=76929965. 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= 7.84D-15 1.45D-09 XBig12= 2.86D+02 1.14D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 9.41D+01 3.08D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 5.35D-01 1.42D-01. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 5.87D-04 3.98D-03. 53 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 1.32D-07 3.89D-05. 11 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 9.46D-12 4.80D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 1.81D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 330 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.916 0.674 109.197 0.071 -0.124 54.592 287.779 -6.345 239.770 0.142 -0.063 80.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT727.500S 2017-06-29T12:09:50.000+02:00 -100.70199 -18.82275 -18.80975 -18.77842 -10.04658 -9.98653 -9.98134 -9.96708 -9.96293 -9.92870 -9.92693 -9.92667 -9.92061 -9.18101 -7.00679 -6.99297 -6.99276 -1.02576 -0.98971 -0.94830 -0.81192 -0.76514 -0.72165 -0.69854 -0.67295 -0.63998 -0.57744 -0.54984 -0.52120 -0.50277 -0.46975 -0.46261 -0.44258 -0.43227 -0.42229 -0.41764 -0.40918 -0.39604 -0.38424 -0.36892 -0.35025 -0.34958 -0.33887 -0.32214 -0.31570 -0.30111 -0.27371 -0.26861 -0.26559 -0.24532 -0.24412 -0.20324 -0.06221 -0.05388 -0.04083 -0.01488 0.01548 0.05078 0.08139 0.08713 0.08845 0.09675 0.12593 0.13715 0.14223 0.15233 0.15465 0.15689 0.17042 0.17857 0.19678 0.20950 0.21508 0.21679 0.23494 0.24974 0.25565 0.26978 0.27903 0.28465 0.30024 0.31216 0.31504 0.32515 0.34145 0.34927 0.35084 0.36964 0.37572 0.38108 0.39189 0.39498 0.40545 0.41715 0.43123 0.44514 0.45532 0.48315 0.48530 0.49820 0.52333 0.59565 0.60480 0.61380 0.62053 0.63208 0.65909 0.67774 0.68662 0.69734 0.73185 0.77535 0.77736 0.78114 0.81489 0.83329 0.85144 0.86344 0.89527 0.90740 0.93100 0.95649 0.97528 1.01610 1.02805 1.03064 1.05148 1.06645 1.09183 1.11107 1.16183 1.17988 1.24364 1.30789 1.32573 1.45086 1.62782 1.68314 1.78629 5.87578 5.90667 5.91048 8.80311 22.24933 22.38712 22.48747 22.49379 22.55391 22.56944 22.60481 22.67227 22.75563 41.48214 41.51216 41.54770 217.70436 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 O C C C C C C C C C H H H H H H H H H -0.063578 -0.244337 -0.272772 -0.195065 0.358751 -0.370358 -0.318137 -0.353433 -0.208020 -0.183832 -0.117013 0.216604 -0.495027 0.245219 0.244615 0.250951 0.264504 0.253612 0.257991 0.245732 0.237399 0.246192 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 O C C C C C C C C C -0.063578 -0.244337 -0.272772 -0.195065 0.358751 0.119477 -0.067185 -0.088930 0.045592 0.074159 -0.117013 0.216604 0.234296 0.00000 -1.25770643e+00 -1.02341693e+00 -5.93023956e-03 1.83915888e+02 6.74274843e-01 1.09197248e+02 7.10530301e-02 -1.24191485e-01 5.45915791e+01 -12.2137 -9.4033 -4.2025 -0.0023 -0.0014 0.0021 9.6007 29.7169 64.2210 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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