Gaussian 09 GINC-KIMIK2026 CBGUSER 000038934 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.0731 0 1 AuxInfo=1/0/N:7,8,5,9,4,6,10,1,2,3/E:(1,2)/CRV:6.3,7.3,8.1,10.1/rA:22O1OO1CCC3CCCC3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s5;s2s3s9;s4;s5;s5;s9;s9;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26048.inp" -scrdir="/scratch/" chk=000038934.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 4 5 5 5 5 7 7 7 8 8 8 9 9 9 6 10 22 10 6 7 8 11 6 9 12 13 16 17 18 19 20 21 10 14 15 1.231 1.3589 0.981 1.2231 1.5274 1.5263 1.5238 1.0965 1.5243 1.5268 1.0961 1.0958 1.0953 1.0957 1.095 1.0957 1.0948 1.0951 1.5132 1.0961 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 6 7 7 8 6 6 6 9 9 12 1 1 4 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 10 10 14 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 22 7 8 11 8 11 11 9 12 13 12 13 13 4 5 5 16 17 18 17 18 18 19 20 21 20 21 21 10 14 15 14 15 15 3 9 9 111.8582 110.8722 109.7263 107.8622 111.0226 107.8402 109.4353 113.388 107.8893 108.0786 109.7773 109.5824 107.9668 121.6353 122.2292 116.1263 110.7504 111.5527 110.7744 107.5673 108.0568 107.9944 111.2547 110.9123 111.0322 108.1999 107.3707 107.9189 112.7079 109.6525 109.7133 108.0301 108.1671 108.464 123.0592 111.3726 125.5673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 7 7 8 8 11 11 6 6 6 8 8 8 11 11 11 6 6 6 7 7 7 11 11 11 9 9 12 12 13 13 6 6 6 12 12 12 13 13 13 5 5 14 14 15 15 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 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 9 1 5 1 5 1 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 4 1 4 1 4 10 14 15 10 14 15 10 14 15 2 3 2 3 2 3 0.1198 179.7967 -33.2646 147.8121 89.7322 -89.1911 -151.128 29.9487 -55.8132 63.9669 -175.6965 -178.0577 -58.2777 62.0589 62.0637 -178.1562 -57.8196 -60.5956 178.9141 58.9273 62.3123 -58.178 -178.1647 -178.7638 60.7459 -59.2409 -2.551 176.3653 119.2509 -61.8328 -124.24 54.6763 -178.2788 -57.8995 61.1257 60.9796 -178.6411 -59.6158 -57.4343 62.945 -178.0298 179.2882 -1.0448 57.9818 -122.3512 -59.2345 120.4326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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= 3570 NPrTT= 18012 LenC2= 3337 LenP2D= 11702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.28D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00141 0.00223 0.00414 0.00444 0.00506 0.02237 0.02788 0.03706 0.03949 0.04306 0.04614 0.04634 0.05094 0.05359 0.05497 0.05566 0.05667 0.05755 0.05799 0.09466 0.09534 0.12952 0.13313 0.14316 0.15769 0.15956 0.16022 0.16038 0.16057 0.16349 0.16627 0.17793 0.21957 0.22009 0.23527 0.25181 0.25226 0.25398 0.28239 0.29787 0.29972 0.29985 0.30788 0.31585 0.33982 0.34060 0.34087 0.34139 0.34158 0.34173 0.34207 0.34241 0.34275 0.34373 0.34968 0.48637 0.51355 0.87356 0.93112 RFO step: Lambda=-2.60238209D-08. 1 2 3 0.00223836 0.00000300 0.00000000 0.00000209 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.38295 2.64950 1.88209 2.36611 2.90322 2.91678 2.94619 2.09544 2.89196 2.90333 2.09970 2.09156 2.08781 2.08550 2.08814 2.08742 2.08739 2.08968 2.85851 2.08509 2.09669 1.90481 1.95010 1.88233 1.88732 1.94022 1.91886 1.88283 1.97531 1.87376 1.91385 1.90715 1.95240 1.83435 2.12513 2.12289 2.03515 1.94459 1.92333 1.92723 1.87940 1.88930 1.89861 1.92231 1.91607 1.95788 1.89108 1.89088 1.88398 1.96255 1.95994 1.89615 1.90660 1.89200 1.84147 2.12553 1.94166 2.21579 -0.02418 3.09652 -0.60390 2.54374 1.53344 -1.60211 -2.71794 0.42970 -1.11024 0.97487 3.07280 3.06908 -1.12899 0.96894 0.98540 3.07051 -1.11474 -1.10998 3.09228 0.99766 1.03342 -1.04750 3.14106 3.13848 1.05756 -1.03707 -0.26313 2.87243 1.84283 -1.30480 -2.45644 0.67912 2.68348 -1.44085 0.58925 0.59658 2.75544 -1.49765 -1.42721 0.73165 2.76175 2.81972 -0.34409 0.63146 -2.53235 -1.36683 1.75254 0.00002 -0.00001 0.00002 0.00007 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00014 0.00003 0.00002 -0.00001 0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00004 -0.00006 -0.00010 0.00003 0.00004 0.00005 -0.00003 -0.00003 0.00004 0.00006 -0.00002 -0.00002 0.00006 -0.00005 -0.00001 -0.00001 -0.00011 0.00001 0.00007 0.00001 0.00002 0.00000 0.00005 0.00006 -0.00004 -0.00003 -0.00004 -0.00015 0.00002 0.00014 0.00006 -0.00012 0.00006 0.00006 -0.00004 -0.00002 -0.00010 -0.00018 0.00024 0.00055 0.00026 0.00057 0.00024 0.00054 -0.00066 -0.00065 -0.00068 -0.00063 -0.00062 -0.00065 -0.00074 -0.00072 -0.00076 -0.00069 -0.00067 -0.00069 -0.00066 -0.00065 -0.00066 -0.00057 -0.00055 -0.00056 0.00070 0.00039 0.00074 0.00043 0.00072 0.00041 0.00225 0.00223 0.00240 0.00226 0.00224 0.00241 0.00226 0.00224 0.00241 0.00051 0.00042 0.00055 0.00046 0.00051 0.00042 0.00001 0.00000 0.00003 0.00004 -0.00003 -0.00006 -0.00003 0.00002 0.00001 -0.00007 -0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00011 -0.00005 -0.00001 0.00008 0.00000 0.00005 -0.00009 -0.00002 0.00011 -0.00005 0.00008 0.00011 -0.00002 -0.00002 -0.00012 -0.00003 0.00003 0.00008 -0.00011 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00006 -0.00006 0.00003 0.00005 -0.00004 -0.00004 -0.00016 0.00016 0.00000 0.00001 0.00006 0.00088 0.00062 0.00088 0.00063 0.00081 0.00055 -0.00051 -0.00054 -0.00053 -0.00056 -0.00059 -0.00058 -0.00055 -0.00058 -0.00057 -0.00081 -0.00076 -0.00079 -0.00079 -0.00074 -0.00077 -0.00071 -0.00066 -0.00069 -0.00011 0.00014 -0.00001 0.00025 0.00001 0.00026 0.00060 0.00066 0.00060 0.00042 0.00048 0.00042 0.00054 0.00060 0.00053 -0.00057 -0.00052 -0.00056 -0.00052 -0.00052 -0.00047 0.00002 0.00000 0.00004 0.00006 0.00011 -0.00003 -0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00012 -0.00006 -0.00002 0.00005 0.00004 -0.00001 -0.00019 0.00000 0.00015 0.00000 0.00005 0.00009 0.00002 0.00004 -0.00014 -0.00005 0.00009 0.00003 -0.00012 -0.00001 -0.00010 0.00000 0.00005 0.00004 0.00004 -0.00002 0.00004 0.00010 -0.00007 -0.00002 -0.00004 -0.00009 -0.00004 0.00017 0.00011 -0.00016 0.00002 -0.00010 0.00012 -0.00002 -0.00008 -0.00012 0.00112 0.00117 0.00114 0.00120 0.00104 0.00109 -0.00117 -0.00119 -0.00121 -0.00119 -0.00121 -0.00123 -0.00129 -0.00130 -0.00133 -0.00150 -0.00143 -0.00148 -0.00146 -0.00139 -0.00143 -0.00128 -0.00120 -0.00125 0.00059 0.00054 0.00073 0.00068 0.00073 0.00068 0.00285 0.00289 0.00300 0.00268 0.00272 0.00283 0.00280 0.00284 0.00294 -0.00006 -0.00010 -0.00002 -0.00006 -0.00001 -0.00005 2.38297 2.64951 1.88213 2.36617 2.90333 2.91675 2.94618 2.09546 2.89199 2.90332 2.09967 2.09158 2.08779 2.08550 2.08813 2.08744 2.08741 2.08967 2.85863 2.08503 2.09666 1.90486 1.95014 1.88232 1.88713 1.94022 1.91900 1.88283 1.97536 1.87384 1.91386 1.90719 1.95225 1.83430 2.12522 2.12292 2.03503 1.94458 1.92323 1.92722 1.87945 1.88933 1.89864 1.92229 1.91611 1.95799 1.89101 1.89086 1.88394 1.96246 1.95990 1.89632 1.90671 1.89184 1.84149 2.12543 1.94178 2.21577 -0.02427 3.09640 -0.60278 2.54491 1.53458 -1.60091 -2.71690 0.43079 -1.11141 0.97369 3.07159 3.06789 -1.13020 0.96771 0.98411 3.06921 -1.11607 -1.11148 3.09085 0.99618 1.03196 -1.04889 3.13962 3.13720 1.05635 -1.03832 -0.26254 2.87296 1.84356 -1.30413 -2.45571 0.67979 2.68634 -1.43795 0.59225 0.59927 2.75816 -1.49482 -1.42441 0.73449 2.76469 2.81966 -0.34419 0.63144 -2.53241 -1.36684 1.75249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.008266 0.002238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.338841e-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 1 2 2 3 4 4 4 4 5 5 5 5 7 7 7 8 8 8 9 9 9 6 10 22 10 6 7 8 11 6 9 12 13 16 17 18 19 20 21 10 14 15 1.261 1.4021 0.996 1.2521 1.5363 1.5435 1.5591 1.1089 1.5304 1.5364 1.1111 1.1068 1.1048 1.1036 1.105 1.1046 1.1046 1.1058 1.5127 1.1034 1.1095 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 6 6 6 7 7 8 6 6 6 9 9 12 1 1 4 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 10 10 14 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 22 7 8 11 8 11 11 9 12 13 12 13 13 4 5 5 16 17 18 17 18 18 19 20 21 20 21 21 10 14 15 14 15 15 3 9 9 109.1377 111.7323 107.8495 108.1353 111.1662 109.9424 107.8783 113.1772 107.3583 109.6553 109.2715 111.864 105.1003 121.7613 121.6325 116.6054 111.4168 110.1985 110.4219 107.6818 108.2487 108.7822 110.1401 109.7827 112.1785 108.3511 108.3396 107.9442 112.4458 112.2965 108.6415 109.24 108.4036 105.5086 121.7837 111.2488 126.9552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 7 7 8 8 11 11 6 6 6 8 8 8 11 11 11 6 6 6 7 7 7 11 11 11 9 9 12 12 13 13 6 6 6 12 12 12 13 13 13 5 5 14 14 15 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 5 5 5 5 5 5 5 9 9 9 9 9 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 3 9 1 5 1 5 1 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 4 1 4 1 4 10 14 15 10 14 15 10 14 15 2 3 2 3 2 -1.3857 177.4176 -34.6008 145.7457 87.8595 -91.794 -155.7267 24.6198 -63.612 55.8561 176.0586 175.8454 -64.6865 55.516 56.4593 175.9274 -63.8701 -63.5971 177.1748 57.1616 59.2105 -60.0175 179.9692 179.8215 60.5935 -59.4198 -15.076 164.578 105.5863 -74.7597 -140.7435 38.9105 153.7522 -82.5545 33.7615 34.1817 157.875 -85.809 -81.773 41.9203 158.2363 161.5579 -19.7151 36.1801 -145.093 -78.3137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:7,8,5,9,4,6,10,1,2,3/E:(1,2)/CRV:6.3,7.3,8.1,10.1/rA:22O1OO1CCC3CCCC3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s5;s2s3s9;s4;s5;s5;s9;s9;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070318 0.000000 5.043379 2.270594 0.000000 2.412607 6.275249 5.311501 0.000000 2.416634 3.728012 2.844341 2.589786 0.000000 1.230968 4.922852 4.359519 1.527421 1.524297 0.000000 2.830953 7.380485 6.616802 1.526343 3.838185 2.514756 0.000000 3.219332 6.843909 5.834550 1.523839 3.351916 2.495259 2.514076 0.000000 2.810532 2.373841 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13249 0.85918 0.97543 0.85321 1.35350 1.07602 0.95981 0.43718 0.20752 0.33299 1.13229 0.85943 0.95211 0.86880 1.00275 1.21443 1.26020 0.18487 0.42124 0.49717 1.13248 0.85922 0.97465 0.83877 1.31168 1.06681 1.02206 0.44185 0.21877 0.35548 1.17426 0.81408 0.72740 0.56063 0.87161 0.89497 0.88659 0.04950 0.09749 0.08637 1.17420 0.81416 0.72626 0.62986 0.86167 0.91281 0.93121 0.07526 0.14915 0.23605 1.17466 0.81377 0.79264 0.36503 0.94285 0.85130 0.65701 0.03213 0.01836 0.14961 1.17421 0.81431 0.72602 0.68546 0.88528 0.91425 0.92472 0.17472 0.17630 0.22622 1.17422 0.81432 0.72761 0.68130 0.92385 0.92015 0.88043 0.22516 0.20900 0.14412 1.17418 0.81421 0.72745 0.62120 0.84429 0.91654 0.94931 0.06777 0.13433 0.23174 1.17461 0.81396 0.80857 0.21543 0.88103 0.84614 0.72831 0.10717 0.09819 0.16673 0.52011 0.26011 0.51018 0.23555 0.51083 0.23492 0.50816 0.22530 0.50824 0.22298 0.51472 0.26465 0.51099 0.25244 0.51469 0.27045 0.51239 0.25346 0.51350 0.25639 0.51630 0.26643 0.47808 0.14300 0.0264 -1.3530 0.2180 1.3707 -51.2579 -69.6565 -58.8248 7.1693 -1.9528 3.3848 8.6552 -9.7434 1.0882 7.1693 -1.9528 3.3848 78.0286 1.4055 1.2422 -3.7244 1.0476 -3.8867 7.4797 2.8681 1.0494 5.6335 -1923.3015 -369.3611 -185.4603 9.4018 -9.3734 3.5605 0.1571 4.2572 -9.9977 -511.1115 -430.7108 -88.6632 15.4361 -4.8989 -8.1325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:7,8,5,9,4,6,10,1,2,3/E:(1,2)/CRV:6.3,7.3,8.1,10.1/rA:22O1OO1CCC3CCCC3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s5;s2s3s9;s4;s5;s5;s9;s9;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.116964 0.000000 4.829095 2.320082 0.000000 2.447433 6.310488 5.378330 0.000000 2.440567 3.747385 2.911428 2.609244 0.000000 1.261004 4.957672 4.293458 1.536320 1.530362 0.000000 2.890730 7.461015 6.457451 1.543493 3.869511 2.549253 0.000000 3.225600 6.827482 6.256584 1.559059 3.389594 2.501858 2.559455 0.000000 2.835306 2.406481 2.476520 3.948660 1.536374 2.559924 5.089236 4.535946 0.000000 4.210466 1.402056 1.252089 5.131118 2.534411 3.852252 6.270076 5.823937 1.512658 0.000000 3.286044 6.357368 5.092933 1.108860 2.636227 2.156469 2.186196 2.172946 4.150044 5.079672 0.000000 3.042352 3.984709 2.485641 2.957640 1.111113 2.142709 4.017994 4.050565 2.172981 2.604248 2.667233 0.000000 3.247516 4.106646 3.305812 2.730702 1.106808 2.169447 4.205942 3.118764 2.202725 2.996648 2.540454 1.760778 0.000000 3.223565 2.506094 3.272242 4.324889 2.205498 3.031345 5.557263 4.538019 1.103383 2.146060 4.632281 3.084879 2.477967 0.000000 2.394594 2.807238 3.054839 4.143485 2.163617 2.615724 5.007693 4.858566 1.109519 2.139835 4.536021 2.672374 3.077500 1.761579 0.000000 3.126152 7.456252 6.237682 2.201902 4.003415 2.849372 1.104823 3.529007 5.191039 6.205813 2.523067 3.874377 4.511508 5.846398 5.020151 0.000000 2.635666 7.622394 6.907199 2.185538 4.266462 2.768964 1.103598 2.843646 5.245890 6.552274 3.100912 4.588182 4.709945 5.610214 4.984502 1.783039 0.000000 3.946494 8.411172 7.323263 2.189436 4.726247 3.506755 1.104997 2.773327 6.040576 7.196573 2.555697 4.842683 4.873981 6.453992 6.050388 1.790597 1.795611 0.000000 3.059618 7.057850 6.778987 2.199267 3.879034 2.770348 2.802258 1.104614 4.763009 6.183187 3.094449 4.668535 3.786568 4.638314 4.900345 3.836772 2.638822 3.097998 0.000000 4.213015 7.831983 7.108583 2.194660 4.317211 3.468944 2.803230 1.104599 5.566272 6.783570 2.506977 4.834447 3.939918 5.591223 5.921494 3.800680 3.215327 2.561928 1.791261 0.000000 3.600606 6.294183 5.863524 2.226004 3.151038 2.748238 3.533882 1.105809 4.182369 5.382035 2.535901 3.928613 2.581341 4.017284 4.716894 4.395867 3.853322 3.802562 1.792113 1.787625 0.000000 5.983675 0.995959 2.391372 7.080933 4.479460 5.771512 8.222111 7.667337 3.272159 1.968065 7.021742 4.527137 4.797578 3.468825 3.663493 8.137252 8.447404 9.160481 7.965509 8.637861 7.117832 0.000000 3.1161254 0.5023300 0.4976812 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= 123 123 123 123 123 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 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= 3570 NPrTT= 18012 LenC2= 3331 LenP2D= 11672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.681268461742 -498.786500748112 -0.105232286370 -498.886536060098 -0.100035311986 -498.250247365051 0.636288695047 -498.935710382027 -0.685463016976 -498.994892099261 -0.059181717235 -498.998569753023 -0.003677653762 -498.998704154699 -0.000134401675 -498.998729011968 -0.000024857270 -498.998730868227 -0.000001856258 -498.998741916944 -0.000011048717 -498.998741996768 -0.000000079824 -498.998741984611 0.000000012156 -498.998742014777 -0.000000030166 -498.998742019098 -0.000000004321 -498.998742019178 -0.000000000080 -498.998742019189 -0.000000000011 -498.998742019190 -0.000000000001 -498.998742019 18 4.972015626518e+02 -2.220936741184e+03 6.979047533507e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31090919. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03970005e-02 -5.32317540e-01 8.57803488e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002150438 0.040514621 -0.012233625 0.012605895 0.025586853 -0.009343224 0.007748895 -0.043872832 0.013898551 -0.001415965 0.005287420 0.008890322 0.001469556 0.005104416 -0.002207568 0.004785990 -0.031415553 0.008371633 -0.003696678 0.004242550 0.002400437 0.002574216 -0.005835473 -0.008469537 -0.000273754 -0.002869106 0.000028688 -0.027334865 0.019493423 -0.004033156 0.003025636 -0.007662903 0.002999026 0.000090249 -0.006586816 0.005330293 -0.000158443 -0.009175486 0.000181985 0.000111882 0.007076212 -0.003501415 0.000388788 0.007827316 -0.001151515 0.000401102 0.003710394 0.005442127 -0.000097287 0.003794490 -0.003721550 -0.004931593 -0.004479247 0.001241572 -0.002166272 0.004993529 -0.003315706 -0.004912626 -0.003400486 0.001212968 0.004109261 -0.005752183 -0.003693855 0.009826451 -0.006581138 0.001673551 0.043872832 0.011117886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.006054140713 -499.006135634741 -0.000081494028 -499.006134964492 0.000000670249 -499.006136172576 -0.000001208084 -499.006168421929 -0.000032249353 -499.006167977259 0.000000444670 -499.006168532316 -0.000000555057 -499.006168536172 -0.000000003857 -499.006168546990 -0.000000010818 -499.006168547265 -0.000000000275 -499.006168547308 -0.000000000043 -499.006168547314 -0.000000000005 -499.006168547 12 4.966299085238e+02 -2.209946314480e+03 6.927775551082e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31090177. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 O O O O O O O O O O O O O O O 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 -18.815362 -18.772486 -18.762605 -10.043958 -9.993515 -9.921756 -9.921008 -9.918030 -9.900910 -9.887556 -1.021542 -0.958104 -0.941086 -0.743173 -0.726612 -0.648308 -0.623829 -0.572969 -0.533600 -0.474805 -0.455554 -0.447986 -0.419659 -0.412392 -0.404337 -0.393823 -0.373287 -0.366515 -0.353184 -0.345153 -0.334494 -0.327294 -0.317565 -0.313643 -0.301285 -0.297784 -0.281234 -0.239972 -0.207097 -0.070030 -0.054433 0.034373 0.070281 0.091667 0.096390 0.104012 0.120036 0.135141 0.139633 0.146106 0.150594 0.168414 0.170157 0.176579 0.179250 0.180918 0.191498 0.207418 0.209280 0.211652 0.244665 0.253513 0.273017 0.280220 0.291306 0.297325 0.315967 0.335878 0.337568 0.350066 0.357555 0.370291 0.385857 0.412791 0.424819 0.434597 0.463159 0.469297 0.489389 0.496416 0.505773 0.529575 0.597148 0.608098 0.644539 0.655100 0.706153 0.736722 0.760905 0.786063 0.814988 0.825560 0.853207 0.862233 0.904138 0.929006 0.937957 0.949803 0.984821 1.021058 1.050351 1.076244 1.087616 1.108918 1.133003 1.133566 1.173020 1.204920 1.250932 1.342223 1.403712 1.558960 1.675076 1.681927 22.361257 22.432172 22.560311 22.593940 22.616557 22.652224 22.666482 41.444833 41.520187 41.537948 29.116150 29.117303 29.116985 15.958157 15.956367 15.955662 15.957999 15.955532 15.957288 15.957048 2.510508 2.629375 2.855415 1.501292 1.416162 1.576519 1.359858 1.639354 1.681324 1.460463 1.411382 1.075124 2.223597 1.245608 1.455504 1.367437 1.650595 1.387504 1.467591 1.301531 1.807140 1.500782 1.484579 1.293242 1.357604 1.494354 2.401080 2.426242 2.285300 2.043825 2.290200 1.564988 1.084723 1.123386 1.093024 1.185858 1.221536 1.988416 1.347584 1.241527 1.189076 1.573515 1.337942 1.287655 1.299428 0.982299 1.299377 1.312173 1.456816 1.357428 1.272167 1.589860 1.396616 1.354438 1.508748 1.826713 1.372361 1.328144 1.786977 1.668381 1.465228 2.406280 1.738860 2.304229 2.530631 2.158104 2.326614 2.221579 2.616958 2.054605 2.643697 2.814712 2.570454 1.965308 2.435346 2.468574 2.264957 2.747905 2.623245 2.617471 2.614460 2.878986 2.843364 2.753512 3.015235 2.830515 3.007885 3.055790 2.853904 2.975662 2.629273 2.603424 2.584320 2.647913 2.643579 2.589003 2.602624 2.735797 2.607477 2.810225 2.892416 4.771532 5.167824 5.155739 57.408254 57.411965 57.409188 57.396283 57.393677 57.376996 57.382823 105.855148 105.842966 105.844154 4.966299085238D+02 PT1488.800S Fri May 5 20:22:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C H H H H H H H H H H H H -0.187332 -0.393296 -0.221779 -0.162896 -0.510634 0.202643 -0.701501 -0.700155 -0.481025 0.159864 0.219777 0.254265 0.254255 0.266540 0.268772 0.220621 0.236573 0.214853 0.234149 0.230110 0.217269 0.378927 0.00000 -9.92176 -9.92101 -9.91803 -9.90091 -9.88756 -1.02154 -0.95810 -0.94109 -0.74317 -0.72661 -0.64831 -0.62383 -0.57297 -0.53360 -0.47480 -0.45555 -0.44799 -0.41966 -0.41239 -0.40434 -0.39382 -0.37329 -0.36652 -0.35318 -0.34515 -0.33449 -0.32729 -0.31757 -0.31364 -0.30128 -0.29778 -0.28123 -0.23997 -0.20710 -0.07003 -0.05443 0.03437 0.07028 0.09167 0.09639 0.10401 0.12004 0.13514 0.13963 0.14611 0.15059 0.16841 0.17016 0.17658 0.17925 0.18092 0.19150 0.20742 0.20928 0.21165 0.24466 0.25351 0.27302 0.28022 0.29131 0.29733 0.31597 0.33588 0.33757 0.35007 0.35756 0.37029 0.38586 0.41279 0.42482 0.43460 0.46316 0.46930 0.48939 0.49642 0.50577 0.52958 0.59715 0.60810 0.64454 0.65510 0.70615 0.73672 0.76090 0.78606 0.81499 0.82556 0.85321 0.86223 0.90414 0.92901 0.93796 0.94980 0.98482 1.02106 1.05035 1.07624 1.08762 1.10892 1.13300 1.13357 1.17302 1.20492 1.25093 1.34222 1.40371 1.55896 1.67508 1.68193 22.36126 22.43217 22.56031 22.59394 22.61656 22.65222 22.66648 41.44483 41.52019 41.53795 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81536 -18.77249 -18.76260 -10.04396 -9.99352 -9.92176 -9.92101 -9.91803 -9.90091 -9.88756 -1.02154 -0.95810 -0.94109 -0.74317 -0.72661 -0.64831 -0.62383 -0.57297 -0.53360 -0.47480 -0.45555 -0.44799 -0.41966 -0.41239 -0.40434 -0.39382 -0.37329 -0.36652 -0.35318 -0.34515 -0.33449 -0.32729 -0.31757 -0.31364 -0.30128 -0.29778 -0.28123 -0.23997 -0.20710 -0.07003 -0.05443 0.03437 0.07028 0.09167 0.09639 0.10401 0.12004 0.13514 0.13963 0.14611 0.15059 0.16841 0.17016 0.17658 0.17925 0.18092 0.19150 0.20742 0.20928 0.21165 0.24466 0.25351 0.27302 0.28022 0.29131 0.29733 0.31597 0.33588 0.33757 0.35007 0.35756 0.37029 0.38586 0.41279 0.42482 0.43460 0.46316 0.46930 0.48939 0.49642 0.50577 0.52958 0.59715 0.60810 0.64454 0.65510 0.70615 0.73672 0.76090 0.78606 0.81499 0.82556 0.85321 0.86223 0.90414 0.92901 0.93796 0.94980 0.98482 1.02106 1.05035 1.07624 1.08762 1.10892 1.13300 1.13357 1.17302 1.20492 1.25093 1.34222 1.40371 1.55896 1.67508 1.68193 22.36126 22.43217 22.56031 22.59394 22.61656 22.65222 22.66648 41.44483 41.52019 41.53795 0.00000 -0.00002 0.58055 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00063 -0.11921 0.00276 0.03494 0.00647 0.02157 -0.00566 -0.01853 0.00631 0.03854 -0.02461 0.00433 -0.00565 -0.00386 -0.03050 -0.00511 -0.03000 0.01926 -0.01247 -0.00356 -0.00941 0.00750 0.01282 0.00325 -0.00810 -0.00301 0.00027 -0.00152 0.00054 0.00063 -0.00267 0.00327 -0.01953 -0.01231 0.01191 -0.00663 -0.00855 0.00840 0.00366 0.00436 0.01812 -0.00384 -0.00860 0.00034 -0.01572 0.00505 -0.01668 0.01190 -0.00980 -0.00770 0.02892 0.00223 0.00457 0.00972 0.01675 0.02037 -0.00013 -0.01180 -0.00923 -0.01673 -0.01776 0.00644 0.01388 0.00447 0.00357 0.00269 -0.02249 0.00292 0.00134 0.00633 -0.01695 0.01650 0.00098 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13254 0.85914 0.97704 0.86678 1.34333 1.06330 0.95933 0.45379 0.21047 0.35104 1.13238 0.85936 0.95575 0.88920 0.99066 1.24797 1.20284 0.20403 0.49272 0.43862 1.13254 0.85916 0.97743 0.85210 1.30214 1.02696 1.04545 0.45437 0.33902 0.25354 1.17433 0.81411 0.72575 0.58596 0.86323 0.89283 0.86693 0.05560 0.12128 0.07493 1.17424 0.81418 0.72426 0.65583 0.85802 0.90395 0.92865 0.07608 0.17480 0.22186 1.17472 0.81380 0.79444 0.37077 0.93700 0.85120 0.63528 0.02176 0.00775 0.15791 1.17425 0.81435 0.72482 0.69604 0.87872 0.91521 0.91313 0.17325 0.18600 0.21326 1.17427 0.81434 0.72606 0.69460 0.91381 0.92378 0.85988 0.22274 0.22275 0.13448 1.17420 0.81423 0.72541 0.64014 0.84202 0.93375 0.92611 0.05959 0.17997 0.18463 1.17472 0.81397 0.81159 0.24230 0.86670 0.73498 0.80920 0.09583 0.15522 0.10824 0.51535 0.26622 0.49900 0.22600 0.50937 0.24496 0.50673 0.23609 0.49676 0.21259 0.51054 0.26932 0.50694 0.25266 0.51032 0.27913 0.50866 0.25665 0.50991 0.26231 0.51151 0.27348 0.47301 0.14945 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 O O O C C C C C C C H H H H H H H H H H H H -0.216781 -0.413538 -0.242713 -0.174952 -0.531855 0.235370 -0.689033 -0.686710 -0.480042 0.187230 0.218437 0.274999 0.245672 0.257178 0.290647 0.220146 0.240394 0.210550 0.234683 0.227777 0.215006 0.377536 0.00000 -1.71324416e-01 -8.37469661e-01 -3.32488027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4355 -2.1286 -0.8451 2.3313 -52.1665 -65.2224 -63.6570 5.6460 -2.7135 3.2928 8.1821 -4.8738 -3.3083 5.6460 -2.7135 3.2928 68.1147 -9.9199 -16.4342 8.8765 -2.6561 -7.0722 -7.7937 2.1583 -4.0454 8.2926 -1961.8278 -283.2820 -283.5175 -13.9803 -10.1464 -32.0468 -0.8749 -38.7652 -0.9208 -458.6997 -496.8540 -93.5571 25.8960 -8.2281 -11.2655 0 -499.0061685 4.347E-9 1.847E-5 6.0832123,-3.6235452,-2.4596671,4.1976608,-2.0174032,2.4481114 C01 [X(C7H12O3)] -0.1713244 -0.8374697 -0.332488 @ 0.000004905 0.000016193 0.000002934 -0.000010311 -0.000006990 0.000013407 0.000015564 -0.000035657 0.000059475 -0.000039923 -0.000004516 0.000007603 0.000004237 0.000005878 0.000014960 0.000003326 -0.000002644 -0.000009814 -0.000011806 -0.000000919 0.000004805 0.000027031 -0.000008150 0.000014405 -0.000041138 -0.000016860 -0.000034773 0.000005968 0.000050845 -0.000069826 0.000016983 -0.000001638 0.000000872 -0.000000104 -0.000004383 -0.000007236 0.000003194 -0.000004600 -0.000008826 -0.000002957 0.000008979 0.000017201 0.000016258 0.000008841 0.000019219 -0.000001316 -0.000011244 -0.000003866 0.000007732 -0.000001747 -0.000000616 0.000003769 -0.000003176 -0.000008351 -0.000012673 0.000005755 -0.000002671 -0.000002219 -0.000007180 -0.000009259 -0.000004212 0.000009705 -0.000011541 0.000017692 0.000003510 0.000011899 132.0731 AuxInfo=1/0/N:7,8,5,9,4,6,10,1,2,3/E:(1,2)/CRV:6.3,7.3,8.1,10.1/rA:22O1OO1CCC3CCCC3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s5;s2s3s9;s4;s5;s5;s9;s9;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000038934 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:7,8,5,9,4,6,10,1,2,3/E:(1,2)/CRV:6.3,7.3,8.1,10.1/rA:22O1OO1CCC3CCCC3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s5;s2s3s9;s4;s5;s5;s9;s9;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26916.inp" -scrdir="/scratch/" chk=000038934-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 000038934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000147 0.000043 0.109135 0.035753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071785e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 521.5326833003 124 288 124 39 39 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 0 132.0731 AuxInfo=1/0/N:7,8,5,9,4,6,10,1,2,3/E:(1,2)/CRV:6.3,7.3,8.1,10.1/rA:22O1OO1CCC3CCCC3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s5;s2s3s9;s4;s5;s5;s9;s9;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.116964 0.000000 4.829095 2.320081 0.000000 2.447433 6.310487 5.378330 0.000000 2.440567 3.747384 2.911428 2.609243 0.000000 1.261004 4.957672 4.293458 1.536319 1.530362 0.000000 2.890730 7.461015 6.457451 1.543494 3.869511 2.549254 0.000000 3.225600 6.827482 6.256584 1.559059 3.389594 2.501858 2.559455 0.000000 2.835306 2.406481 2.476520 3.948660 1.536374 2.559924 5.089236 4.535946 0.000000 4.210466 1.402055 1.252090 5.131117 2.534411 3.852252 6.270076 5.823937 1.512658 0.000000 3.286044 6.357367 5.092934 1.108860 2.636227 2.156469 2.186197 2.172946 4.150044 5.079672 0.000000 3.042353 3.984709 2.485641 2.957640 1.111113 2.142709 4.017994 4.050565 2.172981 2.604248 2.667233 0.000000 3.247515 4.106646 3.305813 2.730701 1.106808 2.169446 4.205942 3.118764 2.202724 2.996648 2.540454 1.760778 0.000000 3.223565 2.506094 3.272242 4.324888 2.205498 3.031345 5.557263 4.538019 1.103383 2.146060 4.632281 3.084879 2.477967 0.000000 2.394594 2.807237 3.054839 4.143485 2.163617 2.615724 5.007693 4.858566 1.109519 2.139834 4.536021 2.672375 3.077500 1.761578 0.000000 3.126152 7.456252 6.237682 2.201903 4.003415 2.849371 1.104824 3.529007 5.191038 6.205812 2.523067 3.874377 4.511508 5.846398 5.020151 0.000000 2.635666 7.622394 6.907200 2.185538 4.266462 2.768964 1.103598 2.843646 5.245889 6.552274 3.100912 4.588183 4.709945 5.610214 4.984502 1.783039 0.000000 3.946494 8.411172 7.323263 2.189436 4.726247 3.506755 1.104997 2.773327 6.040576 7.196572 2.555696 4.842683 4.873981 6.453992 6.050388 1.790598 1.795611 0.000000 3.059618 7.057850 6.778988 2.199267 3.879034 2.770349 2.802258 1.104614 4.763009 6.183187 3.094448 4.668535 3.786567 4.638315 4.900345 3.836772 2.638822 3.097998 0.000000 4.213015 7.831982 7.108582 2.194660 4.317210 3.468943 2.803229 1.104599 5.566271 6.783569 2.506976 4.834446 3.939917 5.591223 5.921494 3.800680 3.215327 2.561928 1.791260 0.000000 3.600606 6.294183 5.863524 2.226004 3.151038 2.748239 3.533883 1.105810 4.182369 5.382035 2.535901 3.928614 2.581341 4.017284 4.716894 4.395868 3.853323 3.802563 1.792113 1.787625 0.000000 5.983675 0.995959 2.391371 7.080933 4.479460 5.771512 8.222112 7.667337 3.272159 1.968065 7.021742 4.527137 4.797578 3.468826 3.663493 8.137252 8.447404 9.160481 7.965509 8.637861 7.117832 0.000000 C7H12O3 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 0 132.0731 AuxInfo=1/0/N:7,8,5,9,4,6,10,1,2,3/E:(1,2)/CRV:6.3,7.3,8.1,10.1/rA:22O1OO1CCC3CCCC3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s5;s2s3s9;s4;s5;s5;s9;s9;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1161254 0.5023300 0.4976813 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= 3570 NPrTT= 18012 LenC2= 3331 LenP2D= 11672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.697780161567 -498.794919575082 -0.097139413516 -498.877056896925 -0.082137321843 -498.297667080928 0.579389815998 -498.956701404384 -0.659034323457 -498.998537598575 -0.041836194191 -499.005871009613 -0.007333411038 -499.006077608029 -0.000206598415 -499.006089968959 -0.000012360930 -499.006139702997 -0.000049734038 -499.006139653371 0.000000049626 -499.006139786013 -0.000000132642 -499.006139824130 -0.000000038118 -499.006139832666 -0.000000008536 -499.006139833021 -0.000000000355 -499.006139833050 -0.000000000029 -499.006139833079 -0.000000000029 -499.006139833 17 4.966301017095e+02 -2.209946576828e+03 6.927776519853e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31090385. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31085671. 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= 7750 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= 4.80D-15 1.45D-09 XBig12= 1.02D+02 5.30D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 6.75D+01 2.24D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 1.61D-01 4.61D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 6.84D-05 8.20D-04. 34 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 5.39D-09 1.26D-05. 4 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 4.37D-13 9.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.824 -1.031 76.685 0.343 2.918 70.185 137.986 -1.061 153.846 2.049 18.885 123.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT571S Fri May 5 20:25:16 2017 -18.81536 -18.77249 -18.76260 -10.04396 -9.99350 -9.92176 -9.92100 -9.91803 -9.90090 -9.88755 -1.02154 -0.95810 -0.94109 -0.74317 -0.72661 -0.64831 -0.62383 -0.57297 -0.53360 -0.47481 -0.45555 -0.44798 -0.41966 -0.41239 -0.40433 -0.39382 -0.37329 -0.36651 -0.35319 -0.34515 -0.33450 -0.32729 -0.31756 -0.31364 -0.30129 -0.29778 -0.28123 -0.23997 -0.20710 -0.07003 -0.05444 0.03437 0.07029 0.09167 0.09639 0.10402 0.12004 0.13514 0.13963 0.14611 0.15060 0.16841 0.17016 0.17658 0.17925 0.18092 0.19150 0.20742 0.20928 0.21165 0.24466 0.25351 0.27301 0.28023 0.29130 0.29731 0.31595 0.33587 0.33758 0.35008 0.35755 0.37029 0.38586 0.41280 0.42482 0.43460 0.46314 0.46932 0.48940 0.49647 0.50577 0.52960 0.59715 0.60810 0.64456 0.65512 0.70618 0.73673 0.76091 0.78607 0.81498 0.82555 0.85320 0.86224 0.90415 0.92900 0.93796 0.94981 0.98483 1.02107 1.05035 1.07625 1.08761 1.10892 1.13300 1.13357 1.17303 1.20492 1.25092 1.34222 1.40371 1.55895 1.67508 1.68193 22.36126 22.43218 22.56032 22.59395 22.61657 22.65224 22.66649 41.44483 41.52019 41.53795 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 O O O C C C C C C C H H H H H H H H H H H H -0.216837 -0.413527 -0.242689 -0.174779 -0.531922 0.235464 -0.689088 -0.686771 -0.480089 0.187183 0.218416 0.275022 0.245691 0.257200 0.290670 0.220135 0.240368 0.210548 0.234669 0.227779 0.215003 0.377554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.216837 -0.035973 -0.242689 0.043637 -0.011209 0.235464 -0.018038 -0.009320 0.067781 0.187183 0.00000 -2.09068539e-01 9.39376181e-02 8.88064588e-01 1.05823548e+02 -1.03100200e+00 7.66846516e+01 3.42635845e-01 2.91796502e+00 7.01852387e+01 -23.4407 -10.2497 -2.2503 -0.0009 -0.0005 0.0004 18.2504 35.8681 50.9961 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0004 35.5205 50.8521 81.9930 131.7093 190.6050 214.9450 231.6274 246.1260 273.1781 308.2215 393.9685 472.5088 516.3519 555.5774 588.4442 634.3269 649.1194 775.3028 797.8330 878.2719 902.8021 922.7308 960.0655 997.6990 1021.6274 1065.3230 1084.1455 1103.1923 1115.4748 1157.3500 1177.7741 1232.7082 1251.5978 1282.7846 1312.3587 1345.8113 1373.1330 1376.5341 1394.9116 1437.3117 1446.2942 1464.3169 1469.2781 1479.4082 1489.7471 1627.8324 1662.3989 2970.6567 2980.5004 2984.8512 2989.3007 2989.6985 3030.0883 3072.9331 3076.6401 3083.5685 3088.0542 3097.5820 3513.3058 3.4649 7.9473 3.9497 3.0920 2.6943 1.0777 2.2073 1.7617 2.4746 2.7018 3.7780 2.7899 2.6847 2.1298 2.4853 3.2712 3.1026 1.4799 3.0223 2.0485 2.8697 3.2383 1.1721 1.3750 2.2276 3.7917 2.1441 1.7700 1.9810 2.2913 1.2890 1.8722 1.2669 1.4008 1.3636 1.5158 1.7521 1.9878 1.2144 1.2056 1.0853 1.0927 1.0453 1.0490 1.0501 1.0592 7.8854 8.0639 1.0646 1.0354 1.0661 1.0666 1.0503 1.0938 1.0938 1.1000 1.0999 1.1012 1.0998 1.0639 0.0003 0.0059 0.0060 0.0122 0.0275 0.0231 0.0601 0.0557 0.0883 0.1188 0.2115 0.2551 0.3532 0.3346 0.4520 0.6674 0.7355 0.3674 1.0704 0.7683 1.3042 1.5551 0.5880 0.7467 1.3064 2.3317 1.4337 1.2258 1.4205 1.6798 1.0173 1.5302 1.1343 1.2929 1.3221 1.5381 1.8697 2.2082 1.3558 1.3821 1.3210 1.3467 1.3205 1.3343 1.3542 1.3851 12.3110 13.1301 5.5352 5.4191 5.5964 5.6156 5.5313 5.9169 6.0855 6.1346 6.1620 6.1870 6.2174 7.7371 0.0809 3.4158 1.7964 1.8278 4.4471 0.2799 0.6648 5.1712 0.5202 1.4045 6.8918 14.3064 11.2935 56.0546 22.9403 18.2603 0.8170 122.3139 9.8027 7.7821 8.8956 0.8133 5.3126 3.4501 26.7692 22.0485 296.6088 23.9628 16.5955 4.8634 0.0237 1.6104 72.4914 10.7352 3.1287 51.5187 52.3186 24.5239 15.5626 26.2705 5.7435 61.2989 7.4249 2.6180 19.4371 22.5978 96.6587 193.2056 19.6040 27.9386 31.4179 31.0793 17.2200 8.8815 6.8019 31.0843 39.0809 13.5888 34.1485 23.6341 8 8 8 6 6 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