Gaussian 09 GINC-KIMIK2032 CBGUSER 000001221 EM64L-G09RevD.01 9-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.08589999999992 0 1 AuxInfo=1/0/N:13,7,10,8,9,11,12,6,5,2,3,4,1/CRV:3.3,4.3,6.3,7.3,10.1,12.1/rA:23OO1OO1NNCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s1s8;s2s5s8;s3s4s9;s10;s7;s7;s9;s13;s13;s13;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26226.inp" -scrdir="/scratch/" chk=000001221.chk nprocshared=4 mem=8GB #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 000001221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 13 13 13 5 10 11 12 23 12 11 20 9 21 22 8 9 14 15 10 11 12 16 13 17 18 19 1.4101 1.3889 1.2196 1.3599 0.9809 1.224 1.3736 1.0119 1.4621 1.0194 1.0196 1.4786 1.5399 1.0976 1.0983 1.3344 1.4695 1.5197 1.0969 1.4871 1.0945 1.0946 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 12 1 1 11 9 9 21 8 8 8 9 9 14 7 7 10 6 6 6 7 7 12 1 1 8 2 2 5 3 3 4 10 10 10 17 17 18 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 23 11 20 20 21 22 22 9 14 15 14 15 15 10 11 11 7 12 16 12 16 16 8 13 13 5 8 8 4 9 9 17 18 19 18 19 19 102.8301 111.8521 110.8221 119.5511 129.6268 109.5853 109.6841 106.1111 112.7966 109.5141 109.158 109.3742 110.0749 105.6746 132.8267 123.3779 103.7954 110.5982 106.3242 107.952 112.6902 110.4562 108.6255 115.6128 115.8749 128.5123 128.1182 124.9422 106.9395 122.7237 112.0432 125.2327 110.2468 110.2004 112.134 108.3696 107.9925 107.778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 5 5 23 23 1 1 20 20 21 21 21 22 22 22 9 9 14 14 15 15 8 8 8 14 14 14 15 15 15 7 7 11 11 7 7 10 10 6 6 7 7 16 16 1 1 1 8 8 8 1 1 1 1 3 3 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 10 10 12 12 11 11 11 11 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 20 8 13 4 9 2 8 2 8 7 12 16 7 12 16 10 11 10 11 10 11 6 12 16 6 12 16 6 12 16 1 13 1 13 2 5 2 5 3 4 3 4 3 4 17 18 19 17 18 19 -0.0119 -179.9489 -0.0065 179.9963 0.0715 -179.712 -179.9662 0.024 -0.0373 179.9529 -57.4728 179.879 63.4736 -173.5833 63.7685 -52.6368 -90.0027 89.9188 32.0517 -148.0269 147.3015 -32.777 -179.2149 -60.3596 61.3377 58.652 177.5072 -60.7954 -57.0333 61.822 -176.4807 179.9529 -0.0504 0.0204 -179.9828 0.0237 -179.9669 179.9644 -0.0263 -148.0744 32.1486 90.6069 -89.1701 -32.1218 148.1012 61.3022 -58.2773 -178.3358 -118.6946 121.7259 1.6674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4574 LenP2D= 16011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.24D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00344 0.00423 0.00769 0.00918 0.01168 0.01513 0.01768 0.01824 0.01888 0.02349 0.02523 0.03928 0.04120 0.04616 0.04955 0.05434 0.05675 0.06547 0.07324 0.07412 0.09681 0.13321 0.13755 0.14594 0.15813 0.15964 0.16038 0.16051 0.16147 0.17355 0.18913 0.22336 0.22593 0.24247 0.24480 0.25082 0.25294 0.26253 0.26687 0.29590 0.32414 0.33412 0.33732 0.33894 0.34106 0.34279 0.34327 0.34398 0.34469 0.35498 0.39836 0.42157 0.43630 0.44605 0.45711 0.47138 0.48825 0.51052 0.54680 0.56522 0.87943 0.93588 RFO step: Lambda=-2.12171043D-07. 1 2 0.00101077 0.00000056 0.00000233 0.00000230 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.72981 2.69339 2.39333 2.62956 1.88121 2.36264 2.65300 1.92454 2.75878 1.92846 1.93456 2.83714 3.00411 2.09178 2.08994 2.59554 2.80257 2.88540 2.09072 2.82329 2.08727 2.08871 2.08234 1.80735 1.90992 1.96273 2.00226 2.31791 2.02795 1.99343 2.01048 2.01201 1.92744 1.91105 1.84758 1.88286 1.87750 2.25122 2.14134 1.89047 1.98101 1.87589 1.93944 1.90317 1.87447 1.88786 1.94943 1.98881 2.34493 2.18423 2.28418 1.81478 2.15001 1.95140 2.18157 1.93976 1.94201 1.91800 1.88010 1.89451 1.88786 0.00254 3.12173 -0.00494 3.13204 0.14542 -2.97554 3.14097 0.00053 0.02713 -3.11331 -0.84423 -2.95019 1.27057 1.56165 -0.54431 -2.60674 -1.53945 1.58109 0.55315 -2.60949 2.61742 -0.54522 2.99053 -1.20215 0.83968 0.85459 2.94510 -1.29626 -1.15124 0.93927 2.98110 3.12842 -0.00728 0.00548 -3.13021 0.01489 -3.12795 3.13925 -0.00359 -2.68224 0.48043 1.44656 -1.67396 -0.58675 2.57592 0.90433 -1.19090 3.00174 -2.24325 1.94469 -0.14585 0.00003 0.00000 0.00003 0.00001 0.00003 0.00002 -0.00005 0.00000 -0.00009 0.00014 0.00006 -0.00004 0.00003 0.00002 0.00001 -0.00001 0.00008 0.00007 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00007 -0.00008 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00005 -0.00003 -0.00005 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00005 -0.00002 0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00009 0.00004 0.00010 0.00006 0.00000 -0.00001 0.00004 0.00003 0.00002 -0.00021 0.00002 0.00000 0.00001 0.00000 0.00008 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00008 -0.00002 -0.00003 0.00002 0.00002 0.00015 0.00014 0.00050 0.00012 -0.00007 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00008 0.00008 -0.00022 0.00005 0.00003 0.00013 0.00010 -0.00009 -0.00009 0.00007 0.00002 -0.00007 0.00010 -0.00003 -0.00008 0.00003 0.00005 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00004 0.00024 0.00015 -0.00035 -0.00029 0.00004 -0.00013 0.00001 -0.00015 0.00005 -0.00001 0.00005 0.00130 0.00124 0.00129 0.00018 0.00030 0.00019 0.00031 0.00012 0.00024 0.00034 0.00035 0.00037 0.00036 0.00037 0.00039 0.00037 0.00039 0.00041 -0.00023 -0.00010 -0.00033 -0.00021 0.00000 0.00018 0.00010 0.00027 -0.00008 -0.00002 0.00008 0.00014 -0.00006 0.00000 0.00013 0.00014 0.00011 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00008 0.00004 -0.00004 -0.00012 -0.00001 -0.00042 0.00013 -0.00001 -0.00007 0.00028 0.00001 0.00003 -0.00005 0.00012 0.00012 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00007 -0.00011 -0.00007 -0.00005 0.00012 0.00060 0.00070 -0.00047 -0.00012 0.00024 -0.00002 0.00005 -0.00013 -0.00001 0.00016 -0.00014 -0.00002 0.00008 0.00016 -0.00034 -0.00035 0.00004 0.00043 -0.00004 0.00003 0.00002 -0.00005 -0.00001 0.00006 -0.00014 -0.00004 0.00017 0.00000 0.00001 0.00000 -0.00002 -0.00010 0.00010 0.00060 0.00053 -0.00049 -0.00017 -0.00048 -0.00014 0.00007 -0.00047 0.00016 -0.00038 -0.00177 -0.00149 -0.00191 -0.00096 -0.00068 -0.00110 0.00080 0.00050 0.00096 0.00066 0.00108 0.00077 0.00025 0.00026 0.00061 -0.00001 0.00000 0.00035 0.00004 0.00005 0.00040 -0.00004 -0.00046 0.00023 -0.00019 -0.00019 0.00039 -0.00044 0.00015 0.00017 0.00053 0.00018 0.00054 0.00009 0.00045 0.00071 0.00072 0.00058 0.00113 0.00114 0.00101 0.00003 0.00004 0.00004 -0.00001 0.00008 0.00007 -0.00006 -0.00001 -0.00043 0.00017 0.00002 -0.00006 0.00007 0.00003 0.00003 -0.00004 0.00012 0.00020 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00015 -0.00013 -0.00010 -0.00003 0.00013 0.00076 0.00086 0.00004 0.00000 0.00016 -0.00006 0.00004 -0.00013 -0.00001 0.00016 -0.00022 0.00006 -0.00014 0.00021 -0.00031 -0.00022 0.00014 0.00034 -0.00013 0.00010 0.00004 -0.00012 0.00009 0.00003 -0.00022 -0.00001 0.00022 -0.00001 0.00003 0.00000 -0.00002 -0.00011 0.00011 0.00055 0.00049 -0.00025 -0.00002 -0.00083 -0.00042 0.00010 -0.00060 0.00017 -0.00053 -0.00171 -0.00149 -0.00186 0.00034 0.00056 0.00019 0.00098 0.00080 0.00115 0.00097 0.00120 0.00102 0.00059 0.00061 0.00098 0.00035 0.00038 0.00074 0.00041 0.00044 0.00080 -0.00027 -0.00056 -0.00010 -0.00040 -0.00019 0.00057 -0.00034 0.00042 0.00009 0.00051 0.00026 0.00068 0.00003 0.00045 0.00084 0.00086 0.00070 0.00114 0.00116 0.00100 2.72984 2.69343 2.39337 2.62955 1.88129 2.36271 2.65294 1.92453 2.75835 1.92863 1.93458 2.83708 3.00418 2.09181 2.08997 2.59551 2.80269 2.88560 2.09068 2.82334 2.08727 2.08870 2.08234 1.80750 1.90979 1.96263 2.00222 2.31804 2.02871 1.99428 2.01052 2.01201 1.92760 1.91099 1.84762 1.88273 1.87749 2.25139 2.14112 1.89053 1.98087 1.87610 1.93912 1.90294 1.87461 1.88820 1.94930 1.98891 2.34497 2.18411 2.28427 1.81481 2.14979 1.95139 2.18179 1.93974 1.94204 1.91800 1.88008 1.89440 1.88797 0.00309 3.12222 -0.00520 3.13201 0.14459 -2.97596 3.14108 -0.00007 0.02730 -3.11384 -0.84594 -2.95168 1.26871 1.56199 -0.54375 -2.60655 -1.53848 1.58189 0.55430 -2.60852 2.61862 -0.54420 2.99112 -1.20153 0.84066 0.85494 2.94547 -1.29552 -1.15083 0.93971 2.98190 3.12815 -0.00784 0.00538 -3.13061 0.01470 -3.12738 3.13891 -0.00317 -2.68215 0.48094 1.44682 -1.67327 -0.58673 2.57637 0.90517 -1.19005 3.00244 -2.24212 1.94585 -0.14485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000030 0.003161 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.346241e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 13 13 13 5 10 11 12 23 12 11 20 9 21 22 8 9 14 15 10 11 12 16 13 17 18 19 1.4446 1.4253 1.2665 1.3915 0.9955 1.2503 1.4039 1.0184 1.4599 1.0205 1.0237 1.5014 1.5897 1.1069 1.1059 1.3735 1.4831 1.5269 1.1064 1.494 1.1045 1.1053 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 12 1 1 11 9 9 21 8 8 8 9 9 14 7 7 10 6 6 6 7 7 12 1 1 8 2 2 5 3 3 4 10 10 10 17 17 18 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 23 11 20 20 21 22 22 9 14 15 14 15 15 10 11 11 7 12 16 12 16 16 8 13 13 5 8 8 4 9 9 17 18 19 18 19 19 103.5533 109.4302 112.4564 114.7208 132.8063 116.1931 114.2149 115.1917 115.2797 110.4339 109.4949 105.8586 107.8799 107.573 128.9857 122.6896 108.316 113.5035 107.4804 111.1215 109.0434 107.3992 108.1662 111.6944 113.9504 134.3545 125.147 130.8739 103.9791 123.1866 111.8069 124.995 111.1398 111.2692 109.8932 107.7219 108.5476 108.1665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 10 10 5 5 23 23 1 1 20 20 21 21 21 22 22 22 9 9 14 14 15 15 8 8 8 14 14 14 15 15 15 7 7 11 11 7 7 10 10 6 6 7 7 16 16 1 1 1 8 8 1 1 1 1 3 3 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 5 5 10 10 12 12 11 11 11 11 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 11 20 8 13 4 9 2 8 2 8 7 12 16 7 12 16 10 11 10 11 10 11 6 12 16 6 12 16 6 12 16 1 13 1 13 2 5 2 5 3 4 3 4 3 4 17 18 19 17 18 0.1457 178.8617 -0.2832 179.4525 8.3318 -170.4859 179.9644 0.0306 1.5543 -178.3796 -48.3706 -169.0334 72.7982 89.4761 -31.1867 -149.3551 -88.2042 90.5898 31.6933 -149.5126 149.9672 -31.2387 171.3447 -68.8779 48.1102 48.9642 168.7416 -74.2703 -65.9613 53.8161 170.8042 179.2451 -0.417 0.3142 -179.3479 0.8531 -179.2184 179.8657 -0.2058 -153.6811 27.5267 82.8815 -95.9106 -33.6184 147.5894 51.8145 -68.2338 171.987 -128.529 111.4227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:13,7,10,8,9,11,12,6,5,2,3,4,1/CRV:3.3,4.3,6.3,7.3,10.1,12.1/rA:23OO1OO1NNCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s1s8;s2s5s8;s3s4s9;s10;s7;s7;s9;s13;s13;s13;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13250 0.85907 0.96850 0.91666 1.18936 0.90510 1.28784 0.33309 0.14172 0.41867 1.13242 0.85925 0.96812 0.84364 1.14423 1.19751 1.07379 0.34412 0.31384 0.35796 1.13228 0.85943 0.94991 0.87143 1.22882 1.12606 1.12376 0.45594 0.32849 0.33656 1.13251 0.85915 0.97943 0.83618 1.05084 1.16586 1.17253 0.28313 0.31402 0.38362 1.15922 0.83103 0.83956 0.69926 1.02312 0.86135 1.18615 0.21485 0.12367 0.39713 1.15942 0.83091 0.84614 0.82408 0.94672 1.03283 1.07769 0.17813 0.29159 0.33890 1.17420 0.81414 0.72438 0.66829 0.86191 0.94084 0.90449 0.08373 0.20345 0.16179 1.17419 0.81399 0.74677 0.36711 0.90835 0.89945 0.85777 -0.02452 0.03476 0.16641 1.17431 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AuxInfo=1/0/N:13,7,10,8,9,11,12,6,5,2,3,4,1/CRV:3.3,4.3,6.3,7.3,10.1,12.1/rA:23OO1OO1NNCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s1s8;s2s5s8;s3s4s9;s10;s7;s7;s9;s13;s13;s13;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.581598 0.000000 4.440440 3.163832 0.000000 6.116967 3.819856 2.324643 0.000000 1.444555 2.371101 3.942913 5.492017 0.000000 6.022959 5.071204 3.604849 2.766581 6.005024 0.000000 3.781528 3.137697 3.164246 3.355018 3.718588 2.551375 0.000000 2.316298 2.502350 3.126936 4.141724 2.275156 3.891283 1.501350 0.000000 4.666711 3.889178 2.417895 2.466611 4.610472 1.459882 1.589709 2.611447 0.000000 1.425283 3.555478 3.950787 5.341261 2.254590 4.771881 2.595229 1.373502 3.518218 0.000000 2.367915 1.266496 3.107641 4.240431 1.403907 4.867081 2.618896 1.483057 3.542411 2.316514 0.000000 5.045345 3.385560 1.391503 1.250255 4.597632 2.408690 2.538217 3.156212 1.526889 4.231214 3.454657 0.000000 2.447935 5.020483 4.938322 6.276212 3.645473 5.090164 3.363965 2.643438 4.075824 1.494023 3.801177 5.115590 0.000000 4.157815 4.118355 4.145903 4.228605 4.393890 2.678984 1.106923 2.154007 2.171214 2.811448 3.477749 3.456222 3.118258 0.000000 4.410722 2.845554 3.518160 3.130414 4.040996 2.838941 1.105947 2.141357 2.197695 3.410519 2.748826 2.699967 4.330749 1.785390 0.000000 4.393234 4.403509 2.493655 3.267128 4.601132 2.125871 2.191590 2.757864 1.106362 3.254091 3.810154 2.146807 3.552079 2.565287 3.086140 0.000000 2.684111 5.609904 5.940065 7.256691 3.998404 6.056119 4.188180 3.379865 5.090789 2.154617 4.374537 6.127937 1.104535 3.835137 5.042010 4.637397 0.000000 2.807323 5.565512 4.961468 6.549710 4.060902 5.411494 4.026293 3.304002 4.375961 2.156813 4.350355 5.324721 1.105299 3.888972 5.068891 3.607474 1.784635 0.000000 3.381403 5.333165 5.052862 6.041057 4.389233 4.424177 3.028504 2.833515 3.668524 2.136988 4.222407 4.945366 1.101928 2.478093 4.014924 3.207872 1.791243 1.787569 0.000000 2.086720 2.839823 4.597246 6.203719 1.018422 6.959000 4.705524 3.286669 5.553545 3.193500 2.225142 5.383528 4.489507 5.400428 4.942045 5.536543 4.715165 4.818962 5.317443 0.000000 6.240706 5.650940 4.469766 3.743142 6.393095 1.020496 2.768330 4.158313 2.118457 4.886405 5.318793 3.345159 4.964399 2.467005 3.116166 2.583820 5.842707 5.357760 4.127208 7.386640 0.000000 6.649693 5.132606 3.835034 2.335369 6.434603 1.023727 3.048120 4.421819 2.098871 5.474408 5.177629 2.476785 5.957450 3.318377 2.970107 2.964138 6.901317 6.331583 5.331549 7.341725 1.725916 0.000000 4.992322 3.188668 0.995494 2.413711 4.256614 4.344041 3.936506 3.830820 3.280187 4.705134 3.453023 1.961863 5.807465 4.979907 4.083344 3.471906 6.765066 5.834436 5.987692 4.739670 5.269068 4.385201 0.000000 1.2051593 0.5889212 0.4590185 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4555 LenP2D= 15865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.45D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -681.875934910640 -680.969172102394 0.906762808246 -681.802169070981 -0.832996968587 -682.174252288863 -0.372083217881 -682.176969988001 -0.002717699138 -682.248223617464 -0.071253629462 -682.250557323751 -0.002333706287 -682.251162597107 -0.000605273357 -682.251195779553 -0.000033182446 -682.251199086870 -0.000003307317 -682.251199892032 -0.000000805162 -682.251154748567 0.000045143465 -682.251154905996 -0.000000157430 -682.251154848591 0.000000057405 -682.251154942433 -0.000000093841 -682.251154949546 -0.000000007113 -682.251154949697 -0.000000000151 -682.251154949740 -0.000000000043 -682.251154949751 -0.000000000011 -682.251154950 19 6.802398664862e+02 -3.286263269247e+03 1.080109165430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 1073741824 MDV= 1009520454 LenX= 1009520454 LenY= 1009497513 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40639726e+00 -1.78090871e+00 1.25477597e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.021903040 -0.004460125 0.011519176 0.035062880 0.061287339 -0.024750304 -0.021855567 -0.008426597 0.024559375 0.026115235 0.020702079 -0.010850068 -0.001698159 0.018418096 -0.001581959 0.005834350 -0.010174225 -0.009097618 -0.001922805 -0.000901854 -0.003111931 -0.006037497 0.022584503 -0.002565402 0.008385268 -0.003856234 0.002900160 -0.003824474 -0.054571257 0.008662154 0.005405198 -0.032433501 0.001485936 -0.007802199 -0.010564422 -0.011668241 -0.008445135 0.001166849 0.004223174 0.001445127 -0.007949114 -0.000161144 0.005180309 0.005119849 -0.000166662 -0.015147681 0.001488893 0.010503010 -0.006655209 -0.004145893 -0.001518134 -0.002580757 -0.002901000 0.006678898 0.004802969 0.000684732 -0.002556817 -0.007338026 0.000096201 0.003502250 -0.002361435 -0.007640261 -0.010300030 0.012178712 0.005038913 0.003403133 0.003161936 0.011437030 0.000891045 0.061287339 0.015018610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -682.279910640706 -682.280154079575 -0.000243438869 -682.280153391367 0.000000688208 -682.280155416985 -0.000002025618 -682.280156497612 -0.000001080627 -682.280242241926 -0.000085744314 -682.280242302399 -0.000000060473 -682.280242278724 0.000000023674 -682.280242378039 -0.000000099315 -682.280242383261 -0.000000005222 -682.280242383505 -0.000000000244 -682.280242383551 -0.000000000046 -682.280242383571 -0.000000000020 -682.280242384 13 6.792808281947e+02 -3.251839798393e+03 1.063444744555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 1073741824 MDV= 1009520454 LenX= 1009520454 LenY= 1009497513 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.865387 -18.811225 -18.767112 -18.736383 -14.084504 -13.978733 -10.036876 -10.009732 -9.991761 -9.956775 -9.928698 -9.928513 -9.922337 -1.058212 -1.017986 -0.939865 -0.938082 -0.817808 -0.807914 -0.762107 -0.697334 -0.675623 -0.628159 -0.564229 -0.552598 -0.535104 -0.494975 -0.475165 -0.440478 -0.431887 -0.420650 -0.416426 -0.405633 -0.394520 -0.389430 -0.387810 -0.374254 -0.366956 -0.352667 -0.348418 -0.340336 -0.326021 -0.321809 -0.274964 -0.247740 -0.235696 -0.213134 -0.208361 -0.182816 -0.061720 -0.049326 -0.019104 0.023699 0.043684 0.056707 0.063428 0.076514 0.083899 0.108799 0.113569 0.119404 0.134051 0.147848 0.149610 0.167644 0.171512 0.186465 0.187507 0.198069 0.203918 0.218536 0.228130 0.253647 0.262301 0.274728 0.284984 0.288510 0.308058 0.313878 0.330425 0.340908 0.351301 0.369962 0.378564 0.387267 0.405207 0.413059 0.439268 0.452018 0.460178 0.475451 0.484437 0.496710 0.504138 0.514688 0.536808 0.559816 0.567103 0.580944 0.609736 0.624721 0.640545 0.655233 0.710445 0.743525 0.755399 0.773909 0.779476 0.800149 0.824397 0.834235 0.840395 0.847278 0.880737 0.886201 0.916196 0.918297 0.946841 0.979900 0.995662 1.018821 1.026322 1.044266 1.077179 1.082407 1.111045 1.163616 1.173414 1.224265 1.236165 1.310602 1.327034 1.462329 1.645877 1.688235 1.715136 1.774416 22.307676 22.409328 22.512463 22.587906 22.603814 22.648727 22.713474 31.404942 31.482017 41.469562 41.477078 41.534886 41.581605 29.116529 29.115774 29.117034 29.117693 22.045935 22.048963 15.957092 15.956826 15.955732 15.959088 15.955398 15.953489 15.956550 2.406927 2.512630 2.661347 2.791114 1.771922 2.280241 1.812117 1.589826 1.569207 1.659135 1.772693 1.771603 1.828405 1.440225 1.458628 1.312075 1.585191 1.543663 2.015635 1.756592 1.600390 1.335887 1.487556 1.620398 1.707022 1.974629 1.998867 1.780598 1.842268 1.846975 2.382062 1.556383 2.394555 2.368167 2.240781 1.708596 2.048993 2.289234 3.105985 1.979359 1.609079 1.440560 1.262032 1.353585 2.149323 1.184113 1.114338 1.729997 1.091888 1.893309 1.274077 1.476788 1.464444 1.731853 1.761627 1.635194 1.773190 1.560354 1.594010 1.443758 1.554967 2.317914 2.178009 1.494754 1.358963 1.871114 2.160099 1.853202 1.994109 1.861783 1.783805 2.134376 2.559221 1.671512 2.537050 2.337952 2.094603 2.464996 2.532033 2.242640 2.214821 2.169019 1.907245 1.814613 2.849804 2.240285 2.595595 2.165316 2.221801 2.511364 2.614259 2.502866 2.552101 2.636813 2.765453 2.641567 2.838786 2.853642 2.898848 2.673260 2.708097 2.986402 2.804826 2.985965 2.885087 2.850849 2.786330 2.764691 2.973636 2.672530 2.792463 2.891071 2.725399 2.816644 2.972199 2.748680 2.893462 3.428839 3.342076 3.295000 4.911320 5.173057 5.283181 5.188214 57.412700 57.404065 57.402778 57.400265 57.386378 57.390320 57.395673 80.073134 80.072984 105.852784 105.841708 105.842298 105.841228 6.792808281947D+02 PT2683.500S Sun Apr 9 21:07:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C H H H H H H H H H H -0.152502 -0.234885 -0.412688 -0.177257 -0.335346 -0.526422 -0.537215 0.055727 -0.189161 0.209540 0.170794 0.158626 -0.774374 0.212601 0.290977 0.235669 0.252774 0.255169 0.244301 0.349129 0.255879 0.266867 0.381798 0.00000 -13.97873 -10.03688 -10.00973 -9.99176 -9.95677 -9.92870 -9.92851 -9.92234 -1.05821 -1.01799 -0.93987 -0.93808 -0.81781 -0.80791 -0.76211 -0.69733 -0.67562 -0.62816 -0.56423 -0.55260 -0.53510 -0.49497 -0.47517 -0.44048 -0.43189 -0.42065 -0.41643 -0.40563 -0.39452 -0.38943 -0.38781 -0.37425 -0.36696 -0.35267 -0.34842 -0.34034 -0.32602 -0.32181 -0.27496 -0.24774 -0.23570 -0.21313 -0.20836 -0.18282 -0.06172 -0.04933 -0.01910 0.02370 0.04368 0.05671 0.06343 0.07651 0.08390 0.10880 0.11357 0.11940 0.13405 0.14785 0.14961 0.16764 0.17151 0.18646 0.18751 0.19807 0.20392 0.21854 0.22813 0.25365 0.26230 0.27473 0.28498 0.28851 0.30806 0.31388 0.33042 0.34091 0.35130 0.36996 0.37856 0.38727 0.40521 0.41306 0.43927 0.45202 0.46018 0.47545 0.48444 0.49671 0.50414 0.51469 0.53681 0.55982 0.56710 0.58094 0.60974 0.62472 0.64054 0.65523 0.71045 0.74353 0.75540 0.77391 0.77948 0.80015 0.82440 0.83423 0.84040 0.84728 0.88074 0.88620 0.91620 0.91830 0.94684 0.97990 0.99566 1.01882 1.02632 1.04427 1.07718 1.08241 1.11104 1.16362 1.17341 1.22426 1.23617 1.31060 1.32703 1.46233 1.64588 1.68824 1.71514 1.77442 22.30768 22.40933 22.51246 22.58791 22.60381 22.64873 22.71347 31.40494 31.48202 41.46956 41.47708 41.53489 41.58160 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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13259 0.85900 0.97339 0.92520 1.16460 0.89441 1.28782 0.34053 0.16182 0.43671 1.13252 0.85917 0.97306 0.86052 1.15585 1.13784 1.08159 0.37678 0.30866 0.38680 1.13236 0.85936 0.95420 0.89055 1.21335 1.06606 1.16805 0.44231 0.27878 0.40747 1.13254 0.85915 0.97774 0.85200 1.04878 1.20745 1.11832 0.26748 0.37878 0.38721 1.15934 0.83097 0.84473 0.71972 1.00048 0.83298 1.19276 0.20242 0.13603 0.42151 1.15920 0.83129 0.82218 0.76449 0.97161 0.97058 1.16543 0.25003 0.18965 0.47764 1.17429 0.81410 0.72284 0.69492 0.85339 0.92913 0.88575 0.09939 0.23028 0.15930 1.17427 0.81404 0.74571 0.42202 0.89829 0.88145 0.84849 -0.04997 -0.02105 0.19367 1.17438 0.81410 0.73690 0.56744 0.84127 0.84840 0.89999 0.02771 0.10784 0.11459 1.17450 0.81391 0.77363 0.39156 0.82052 0.85697 0.82837 0.04789 -0.10809 0.17273 1.17451 0.81405 0.79162 0.16026 0.80800 0.91868 0.77836 0.06585 0.13127 0.15432 1.17468 0.81392 0.81254 0.23208 0.79478 0.88233 0.74356 0.10430 0.13124 0.12740 1.17415 0.81435 0.72540 0.71268 0.94493 0.86498 0.94161 0.21721 0.14582 0.21777 0.51197 0.27779 0.50672 0.23352 0.51371 0.23978 0.50447 0.24185 0.50428 0.23634 0.50649 0.25376 0.48292 0.17075 0.50221 0.22975 0.48996 0.19939 0.47017 0.14274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C H H H H H H H H H H -0.176069 -0.272791 -0.412491 -0.229448 -0.340938 -0.602103 -0.563384 0.093059 -0.132615 0.228012 0.203060 0.183173 -0.758894 0.210233 0.259757 0.246517 0.253683 0.259374 0.239755 0.346332 0.268040 0.310651 0.387087 0.00000 -1.53812419e+00 -1.37928016e+00 2.35219039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9095 -3.5058 0.5979 5.2851 -78.8316 -69.1929 -75.7599 -3.3405 -3.1992 9.6002 -4.2368 5.4018 -1.1651 -3.3405 -3.1992 9.6002 -63.1920 5.3954 -8.7239 -25.8317 13.2257 -13.6659 4.5834 8.6759 9.8215 14.6380 -1995.5366 -865.8512 -289.9649 -65.9073 -66.1327 -3.4936 61.1358 -18.9488 4.9171 -401.5573 -353.2854 -183.2627 43.9784 -26.6552 15.1517 0 -682.2802424 8.866E-9 5.112E-5 -3.1499446,4.0161422,-0.8661976,-2.4835755,-2.3784954,7.1375222 C01 [X(C7H10N2O4)] -1.5381242 -1.3792802 0.235219 @ 0.000035792 -0.000000046 -0.000024467 0.000015764 0.000035544 0.000013290 -0.000027129 -0.000016911 -0.000004119 -0.000010810 0.000063788 -0.000001012 0.000051217 0.000055292 0.000001798 -0.000205432 0.000167005 0.000137148 -0.000037977 0.000030212 0.000006859 0.000006631 -0.000092624 0.000023575 0.000057508 -0.000066339 0.000061776 0.000005052 -0.000019233 0.000031059 -0.000082289 0.000025097 -0.000097729 0.000034113 -0.000001136 -0.000006659 0.000006880 -0.000015977 0.000005534 0.000000652 -0.000014041 -0.000010894 0.000015335 0.000007492 -0.000003645 0.000022624 -0.000035823 -0.000020999 0.000002719 -0.000010663 -0.000012171 -0.000018466 0.000006914 -0.000001255 -0.000001554 -0.000003155 -0.000000951 0.000003738 -0.000002593 0.000002077 0.000029981 -0.000120995 -0.000074115 0.000080917 -0.000025008 -0.000030010 0.000014732 0.000033201 0.000004909 176.08589999999992 AuxInfo=1/0/N:13,7,10,8,9,11,12,6,5,2,3,4,1/CRV:3.3,4.3,6.3,7.3,10.1,12.1/rA:23OO1OO1NNCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s1s8;s2s5s8;s3s4s9;s10;s7;s7;s9;s13;s13;s13;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000001221 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08589999999992 0 1 AuxInfo=1/0/N:13,7,10,8,9,11,12,6,5,2,3,4,1/CRV:3.3,4.3,6.3,7.3,10.1,12.1/rA:23OO1OO1NNCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s1s8;s2s5s8;s3s4s9;s10;s7;s7;s9;s13;s13;s13;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24636.inp" -scrdir="/scratch/" chk=000001221-Freq.chk nprocshared=12 mem=21GB #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 000001221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000199 0.000051 0.175820 0.035443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.920149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.8339310646 150 352 150 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:13,7,10,8,9,11,12,6,5,2,3,4,1/CRV:3.3,4.3,6.3,7.3,10.1,12.1/rA:23OO1OO1NNCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s1s8;s2s5s8;s3s4s9;s10;s7;s7;s9;s13;s13;s13;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.581599 0.000000 4.440441 3.163832 0.000000 6.116968 3.819856 2.324643 0.000000 1.444556 2.371101 3.942913 5.492017 0.000000 6.022960 5.071204 3.604849 2.766581 6.005024 0.000000 3.781529 3.137697 3.164246 3.355018 3.718589 2.551375 0.000000 2.316299 2.502350 3.126936 4.141724 2.275156 3.891283 1.501350 0.000000 4.666712 3.889178 2.417894 2.466611 4.610472 1.459882 1.589709 2.611447 0.000000 1.425284 3.555479 3.950787 5.341261 2.254591 4.771881 2.595229 1.373503 3.518218 0.000000 2.367916 1.266496 3.107641 4.240431 1.403907 4.867080 2.618895 1.483056 3.542411 2.316514 0.000000 5.045346 3.385560 1.391503 1.250256 4.597632 2.408690 2.538217 3.156213 1.526889 4.231213 3.454657 0.000000 2.447934 5.020483 4.938322 6.276212 3.645473 5.090164 3.363965 2.643438 4.075823 1.494022 3.801176 5.115589 0.000000 4.157816 4.118355 4.145903 4.228605 4.393890 2.678984 1.106923 2.154006 2.171215 2.811448 3.477749 3.456222 3.118258 0.000000 4.410723 2.845554 3.518160 3.130414 4.040996 2.838941 1.105947 2.141356 2.197695 3.410519 2.748825 2.699967 4.330748 1.785390 0.000000 4.393234 4.403510 2.493655 3.267128 4.601133 2.125871 2.191590 2.757865 1.106362 3.254091 3.810154 2.146807 3.552079 2.565288 3.086141 0.000000 2.684111 5.609905 5.940066 7.256691 3.998404 6.056120 4.188181 3.379866 5.090789 2.154617 4.374537 6.127937 1.104535 3.835137 5.042011 4.637398 0.000000 2.807323 5.565512 4.961468 6.549710 4.060902 5.411495 4.026293 3.304003 4.375961 2.156813 4.350355 5.324721 1.105300 3.888972 5.068891 3.607475 1.784635 0.000000 3.381403 5.333166 5.052863 6.041057 4.389233 4.424177 3.028504 2.833515 3.668524 2.136988 4.222407 4.945366 1.101928 2.478093 4.014924 3.207872 1.791244 1.787569 0.000000 2.086720 2.839823 4.597246 6.203719 1.018422 6.959000 4.705524 3.286669 5.553545 3.193500 2.225142 5.383528 4.489507 5.400428 4.942045 5.536543 4.715165 4.818963 5.317444 0.000000 6.240706 5.650940 4.469766 3.743142 6.393095 1.020496 2.768329 4.158312 2.118457 4.886405 5.318792 3.345159 4.964398 2.467004 3.116166 2.583820 5.842707 5.357760 4.127207 7.386639 0.000000 6.649693 5.132606 3.835034 2.335370 6.434603 1.023726 3.048120 4.421819 2.098871 5.474408 5.177629 2.476785 5.957450 3.318378 2.970108 2.964138 6.901318 6.331583 5.331549 7.341725 1.725916 0.000000 4.992322 3.188668 0.995493 2.413711 4.256613 4.344041 3.936506 3.830820 3.280187 4.705134 3.453023 1.961863 5.807464 4.979907 4.083343 3.471906 6.765066 5.834436 5.987691 4.739669 5.269068 4.385201 0.000000 C7H10N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:13,7,10,8,9,11,12,6,5,2,3,4,1/CRV:3.3,4.3,6.3,7.3,10.1,12.1/rA:23OO1OO1NNCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s1s8;s2s5s8;s3s4s9;s10;s7;s7;s9;s13;s13;s13;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2051591 0.5889212 0.4590185 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= 4851 NPrTT= 25056 LenC2= 4555 LenP2D= 15865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.45D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -681.929272294680 -681.006891071449 0.922381223230 -681.827019345065 -0.820128273616 -682.186909744548 -0.359890399483 -682.197627486699 -0.010717742150 -682.275615176698 -0.077987689999 -682.278953949179 -0.003338772481 -682.280102058700 -0.001148109520 -682.280153408628 -0.000051349929 -682.280163183208 -0.000009774580 -682.280165427697 -0.000002244489 -682.280242317069 -0.000076889372 -682.280242377375 -0.000000060307 -682.280242408696 -0.000000031320 -682.280242447493 -0.000000038797 -682.280242469277 -0.000000021783 -682.280242469500 -0.000000000224 -682.280242469537 -0.000000000037 -682.280242469560 -0.000000000024 -682.280242470 19 6.792808160626e+02 -3.251839707702e+03 1.063444718106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943919. IVT= 89044 IEndB= 89044 NGot= 2818572288 MDV= 2754349770 LenX= 2754349770 LenY= 2754326829 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.87D-15 1.39D-09 XBig12= 2.48D+02 8.06D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.87D-15 1.39D-09 XBig12= 1.57D+02 2.37D+00. 69 vectors produced by pass 2 Test12= 6.87D-15 1.39D-09 XBig12= 5.82D-01 7.72D-02. 69 vectors produced by pass 3 Test12= 6.87D-15 1.39D-09 XBig12= 2.36D-04 1.43D-03. 50 vectors produced by pass 4 Test12= 6.87D-15 1.39D-09 XBig12= 1.86D-08 1.22D-05. 8 vectors produced by pass 5 Test12= 6.87D-15 1.39D-09 XBig12= 2.03D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.39D-09 XBig12= 5.16D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.269 6.541 110.129 16.030 1.917 71.387 241.554 39.662 196.059 62.590 19.674 131.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT753.800S 2017-04-11T09:35:46.000+02:00 -18.86539 -18.81123 -18.76711 -18.73639 -14.08450 -13.97873 -10.03687 -10.00973 -9.99176 -9.95677 -9.92870 -9.92851 -9.92233 -1.05821 -1.01798 -0.93987 -0.93808 -0.81781 -0.80791 -0.76211 -0.69733 -0.67562 -0.62816 -0.56423 -0.55260 -0.53510 -0.49497 -0.47516 -0.44048 -0.43189 -0.42065 -0.41643 -0.40563 -0.39452 -0.38943 -0.38781 -0.37425 -0.36696 -0.35267 -0.34842 -0.34034 -0.32602 -0.32181 -0.27496 -0.24774 -0.23569 -0.21314 -0.20836 -0.18281 -0.06172 -0.04932 -0.01910 0.02370 0.04368 0.05671 0.06343 0.07652 0.08390 0.10880 0.11357 0.11941 0.13405 0.14784 0.14961 0.16765 0.17151 0.18647 0.18751 0.19807 0.20392 0.21854 0.22813 0.25365 0.26229 0.27472 0.28499 0.28850 0.30805 0.31390 0.33043 0.34091 0.35130 0.36996 0.37858 0.38728 0.40521 0.41307 0.43927 0.45202 0.46018 0.47545 0.48444 0.49671 0.50414 0.51468 0.53682 0.55982 0.56710 0.58094 0.60974 0.62472 0.64054 0.65523 0.71044 0.74352 0.75539 0.77390 0.77947 0.80015 0.82440 0.83423 0.84040 0.84727 0.88074 0.88620 0.91620 0.91830 0.94684 0.97990 0.99566 1.01882 1.02632 1.04426 1.07718 1.08240 1.11104 1.16361 1.17341 1.22426 1.23615 1.31059 1.32703 1.46234 1.64588 1.68824 1.71514 1.77441 22.30768 22.40933 22.51246 22.58791 22.60382 22.64873 22.71348 31.40494 31.48202 41.46956 41.47708 41.53489 41.58160 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C H H H H H H H H H H -0.176086 -0.272775 -0.412482 -0.229451 -0.340911 -0.602126 -0.563392 0.093082 -0.132536 0.228023 0.202994 0.183137 -0.758917 0.210226 0.259758 0.246508 0.253692 0.259387 0.239763 0.346332 0.268037 0.310645 0.387091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N C C C C C C C -0.176086 -0.272775 -0.025391 -0.229451 0.005421 -0.023444 -0.093408 0.093082 0.113972 0.228023 0.202994 0.183137 -0.006075 0.00000 1.51717583e+00 1.38742167e+00 3.11663070e-01 1.22268501e+02 6.54101769e+00 1.10128897e+02 1.60303960e+01 1.91740210e+00 7.13874755e+01 -5.0841 -3.1152 -0.0004 -0.0004 0.0007 8.9843 15.8075 33.6628 54.0177 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6141 33.6350 54.0123 88.1158 90.7260 98.6499 141.8373 188.1257 238.0992 264.7560 269.9647 295.4147 328.6944 347.7440 404.2282 460.9581 509.5665 516.6650 539.3335 577.4136 582.5972 609.2560 697.6076 715.4555 724.4505 756.8078 779.2161 866.9137 920.4206 951.0923 997.0863 1045.9456 1052.0988 1063.6057 1114.8499 1120.9144 1166.2353 1184.3307 1207.0776 1276.5812 1284.1663 1311.2557 1321.2973 1354.2434 1398.4854 1406.5849 1453.0722 1455.2805 1468.2979 1607.8782 1638.1889 1667.1734 1673.8019 2990.2020 2991.8411 3006.2771 3058.6909 3073.2403 3108.8777 3484.6954 3519.5137 3616.8602 3626.8957 3.1481 5.4977 6.3271 4.9254 2.1050 1.6472 3.4356 4.6688 1.8963 2.4677 1.9050 2.8357 2.5726 2.1903 3.3168 4.9023 4.0429 1.3739 4.4469 3.2585 1.9026 2.8491 4.6991 5.1277 5.5737 5.8299 3.8520 2.5400 1.9764 5.4943 6.1114 1.4920 1.9857 2.6846 2.1221 2.0344 2.8236 3.1701 1.4799 1.6361 1.2722 1.2840 1.4366 3.3935 1.9979 1.3733 1.1077 1.0518 1.0665 1.3118 8.7581 7.6659 4.0331 1.0606 1.0374 1.0853 1.1025 1.0982 1.0982 1.0452 1.0639 1.0840 1.0992 0.0005 0.0037 0.0109 0.0225 0.0102 0.0094 0.0407 0.0974 0.0633 0.1019 0.0818 0.1458 0.1638 0.1561 0.3193 0.6137 0.6185 0.2161 0.7621 0.6401 0.3805 0.6231 1.3474 1.5465 1.7235 1.9674 1.3780 1.1247 0.9865 2.9282 3.5798 0.9617 1.2950 1.7893 1.5540 1.5060 2.2627 2.6198 1.2704 1.5710 1.2360 1.3007 1.4777 3.6668 2.3021 1.6008 1.3780 1.3124 1.3546 1.9982 13.8481 12.5538 6.6573 5.5876 5.4713 5.7789 6.0771 6.1111 6.2539 7.4778 7.7646 8.3546 8.5194 56.9239 0.9697 0.7147 0.8664 3.5274 1.0456 19.5448 4.3493 30.0492 20.7344 15.1173 3.0886 5.6458 53.8373 51.3458 27.1556 23.5814 236.7676 5.0806 18.4484 120.7782 66.9785 69.9168 3.9606 3.3825 11.8377 10.7562 21.8584 7.1124 13.2950 3.5319 2.7676 5.5843 234.5606 8.5644 2.4405 66.6843 21.5875 9.2226 3.5789 4.4477 16.3112 0.0456 14.7592 17.3837 32.5048 15.1196 7.6870 19.6907 180.9030 306.0988 104.1491 119.4191 25.1445 11.7781 31.2899 9.3016 8.7119 10.9153 16.8813 32.1740 83.9214 12.1182 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.04 0.01 -0.08 0.03 0.04 -0.10 -0.02 -0.03 -0.01 0.00 -0.02 -0.04 -0.14 -0.04 0.30 -0.02 -0.01 0.03 0.00 0.03 0.04 -0.01 0.01 0.04 -0.02 -0.01 0.03 0.05 0.02 -0.06 -0.02 0.01 0.03 -0.01 -0.02 -0.01 0.07 0.02 -0.09 0.00 0.04 0.07 0.01 0.05 0.02 -0.04 -0.03 0.05 0.14 -0.05 0.01 -0.05 0.06 -0.09 0.15 0.03 -0.21 0.32 0.10 -0.77 -0.02 0.01 0.06 -0.01 0.00 0.00 0.00 -0.04 -0.03 0.05 0.02 -0.06 -0.12 0.01 0.27 -0.13 -0.13 -0.04 0.04 -0.05 -0.25 0.04 0.03 -0.07 0.00 0.02 0.13 0.00 0.06 0.08 0.01 0.04 0.05 -0.01 -0.03 0.08 0.06 0.04 -0.05 -0.04 0.03 0.12 -0.03 -0.07 -0.09 0.14 0.05 -0.17 0.00 0.09 0.17 0.01 0.13 0.03 -0.03 -0.13 0.13 0.07 0.01 -0.36 0.33 0.10 -0.18 0.08 0.04 -0.07 -0.14 -0.03 0.32 0.01 0.09 0.27 0.04 0.08 0.01 -0.09 -0.16 -0.19 0.03 0.10 -0.01 0.20 -0.13 0.02 -0.10 -0.16 -0.14 -0.24 0.20 0.05 0.12 0.04 0.04 0.13 0.15 0.13 -0.02 -0.14 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