Gaussian 09 GINC-KIMIK2076 CBGUSER 000000690 EM64L-G09RevD.01 13-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 132.07639999999998 0 1 AuxInfo=1/0/N:10,6,7,8,5,9,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCCC3C3CHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3s4;s1s2s5;s8;s5;s6;s6;s7;s7;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23309.inp" -scrdir="/scratch/" chk=000000690.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 10 10 10 9 20 9 5 8 16 7 8 6 9 11 7 12 13 14 15 10 17 18 19 1.3555 0.981 1.2221 1.4441 1.3792 1.0162 1.4707 1.2943 1.525 1.495 1.0956 1.5291 1.0984 1.0956 1.0961 1.0956 1.5104 1.0935 1.0938 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 8 7 3 3 3 6 6 9 5 5 5 7 7 12 4 4 4 6 6 14 3 3 4 1 1 2 8 8 8 17 17 18 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 20 8 16 16 8 6 9 11 9 11 11 7 12 13 12 13 13 6 14 15 14 15 15 4 10 10 2 5 5 17 18 19 18 19 19 111.933 122.128 117.6143 120.2548 116.0924 109.1617 108.5799 109.0303 111.5046 110.6389 107.8673 111.4364 108.5202 112.0689 108.1931 109.773 106.6516 112.8246 108.984 108.2664 110.7733 108.855 106.9367 126.8763 115.9782 117.1455 124.2639 110.6802 125.0558 110.9047 109.3592 109.3725 109.0613 109.0641 109.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 8 8 8 16 16 16 5 5 16 16 8 8 8 7 7 3 3 3 9 9 9 11 11 11 3 3 6 6 11 11 5 5 5 12 12 12 13 13 13 3 3 3 4 4 4 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 5 5 5 5 5 5 8 8 8 8 7 7 7 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 2 5 6 9 11 6 9 11 4 10 4 10 6 14 15 3 10 7 12 13 7 12 13 7 12 13 1 2 1 2 1 2 4 14 15 4 14 15 4 14 15 17 18 19 17 18 19 -0.0308 179.8633 -19.6719 102.0787 -140.6413 159.7066 -78.5428 38.7372 -3.337 176.586 177.3005 -2.7764 30.3512 -93.1339 150.8918 -2.1513 177.9264 45.6605 -73.3696 169.1202 -74.3041 166.6658 49.1556 165.6438 46.6137 -70.8964 179.0258 -1.0811 -60.667 119.2261 61.0053 -119.1016 -52.8642 69.6241 -173.0676 66.3607 -171.1511 -53.8427 -177.62 -55.1318 62.1766 -179.7481 59.9374 -59.4216 0.1827 -120.1318 120.5092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3138 LenP2D= 11444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.97D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00654 0.00705 0.00839 0.01116 0.01523 0.02157 0.02275 0.03627 0.03920 0.03989 0.04859 0.05113 0.05816 0.06437 0.06738 0.07155 0.07423 0.07755 0.08737 0.11786 0.12358 0.14258 0.14969 0.15957 0.16024 0.16071 0.16545 0.17882 0.20561 0.23084 0.24418 0.25323 0.27818 0.28182 0.29280 0.31756 0.32978 0.33766 0.33896 0.34135 0.34176 0.34236 0.34296 0.34373 0.34518 0.34823 0.37211 0.43265 0.45005 0.50490 0.51929 0.66166 0.94863 RFO step: Lambda=-5.35678693D-07. 1 2 3 0.00215298 0.00000427 0.00000000 0.00001028 0.00001008 0.00001008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.65465 1.88097 2.35559 2.75595 2.66303 1.92638 2.81161 2.48107 2.94112 2.91164 2.09437 2.92225 2.08876 2.08344 2.09858 2.08820 2.86345 2.07709 2.09141 2.09068 1.91017 2.12491 2.06907 2.06070 2.04738 1.90111 1.95058 1.91985 1.95137 1.89101 1.84857 1.92007 1.87452 1.91530 1.90963 1.95018 1.89237 1.99164 1.89161 1.88108 1.92461 1.91409 1.85540 2.19212 1.99952 2.09144 2.13636 1.92393 2.22256 1.89489 1.93769 1.94464 1.89800 1.90341 1.88448 -0.00519 -3.12084 -0.49928 1.66550 -2.56948 2.90153 -1.21688 0.83133 0.07314 -3.08322 2.95671 -0.19965 0.46691 -1.68475 2.59722 -0.04205 3.11504 0.86570 -1.21130 3.01818 -1.29861 2.90757 0.85387 2.95389 0.87689 -1.17681 3.08299 -0.03105 -1.06391 2.10523 0.99235 -2.12169 -0.88474 1.24894 -2.99681 1.17064 -2.97887 -0.94144 -3.01668 -0.88300 1.15443 -3.09272 1.10490 -0.99626 0.03502 -2.05054 2.13149 -0.00031 0.00004 0.00039 -0.00001 0.00008 0.00002 -0.00001 0.00006 -0.00004 0.00012 0.00002 0.00002 0.00000 0.00001 0.00004 0.00000 -0.00005 0.00002 0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00005 0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00006 0.00000 -0.00006 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00000 0.00007 0.00016 0.00019 0.00034 0.00008 0.00000 0.00000 0.00009 0.00009 0.00002 0.00009 0.00006 0.00008 0.00006 0.00010 0.00000 0.00007 0.00007 0.00004 -0.00003 -0.00048 -0.00037 -0.00042 0.00024 -0.00015 0.00002 -0.00005 0.00006 -0.00002 0.00016 0.00006 -0.00016 -0.00006 0.00008 0.00005 0.00002 0.00033 -0.00019 -0.00003 0.00009 -0.00013 -0.00010 0.00008 -0.00013 0.00004 0.00004 0.00000 -0.00010 -0.00009 0.00001 -0.00001 -0.00002 0.00011 -0.00001 -0.00024 0.00018 -0.00296 -0.00299 -0.00282 0.00339 0.00336 0.00353 0.00300 0.00263 -0.00332 -0.00368 -0.00161 -0.00181 -0.00158 -0.00042 -0.00004 0.00093 0.00090 0.00100 0.00098 0.00095 0.00105 0.00077 0.00073 0.00083 -0.00057 -0.00013 -0.00072 -0.00028 -0.00061 -0.00018 0.00132 0.00138 0.00123 0.00121 0.00126 0.00112 0.00132 0.00138 0.00124 0.00162 0.00169 0.00169 0.00127 0.00134 0.00135 -0.00089 -0.00002 0.00031 0.00014 -0.00001 0.00003 -0.00005 0.00008 -0.00033 0.00035 -0.00001 0.00003 -0.00003 -0.00003 0.00002 -0.00004 -0.00004 -0.00004 0.00002 -0.00006 0.00018 -0.00010 -0.00016 0.00011 0.00001 0.00011 -0.00024 -0.00021 0.00020 0.00038 -0.00023 -0.00017 0.00014 0.00002 0.00018 -0.00029 0.00015 -0.00002 0.00023 -0.00006 -0.00016 -0.00003 0.00005 -0.00006 0.00009 0.00001 0.00024 0.00018 -0.00041 -0.00009 0.00021 -0.00008 -0.00008 0.00006 -0.00003 0.00018 -0.00011 0.00025 0.00041 -0.00016 0.00092 0.00108 0.00051 -0.00091 0.00181 -0.00161 0.00111 -0.00017 -0.00013 -0.00028 0.00079 -0.00207 0.00027 0.00006 -0.00020 0.00036 0.00016 -0.00011 0.00030 0.00009 -0.00017 0.00158 0.00126 0.00168 0.00137 0.00211 0.00180 -0.00031 -0.00014 -0.00019 -0.00013 0.00004 -0.00001 -0.00001 0.00016 0.00011 -0.00020 -0.00018 -0.00023 0.00236 0.00238 0.00232 -0.00089 0.00005 0.00048 0.00034 0.00033 0.00011 -0.00006 0.00008 -0.00025 0.00044 0.00000 0.00012 0.00002 0.00006 0.00008 0.00005 -0.00004 0.00003 0.00010 -0.00002 0.00014 -0.00062 -0.00059 -0.00037 0.00024 -0.00004 -0.00022 -0.00027 0.00025 0.00037 -0.00007 -0.00011 -0.00002 -0.00004 0.00026 -0.00024 0.00017 0.00030 0.00004 -0.00009 -0.00006 -0.00016 -0.00005 0.00003 -0.00004 0.00005 0.00030 0.00020 -0.00050 -0.00017 0.00022 -0.00009 -0.00009 0.00017 -0.00003 -0.00006 0.00007 -0.00271 -0.00257 -0.00297 0.00430 0.00444 0.00404 0.00208 0.00444 -0.00493 -0.00257 -0.00179 -0.00194 -0.00186 0.00036 -0.00212 0.00120 0.00097 0.00080 0.00135 0.00111 0.00094 0.00107 0.00083 0.00066 0.00100 0.00113 0.00096 0.00109 0.00150 0.00162 0.00102 0.00124 0.00105 0.00108 0.00130 0.00111 0.00131 0.00153 0.00134 0.00142 0.00151 0.00146 0.00363 0.00372 0.00367 2.65376 1.88102 2.35607 2.75629 2.66336 1.92650 2.81155 2.48115 2.94087 2.91208 2.09437 2.92237 2.08878 2.08350 2.09866 2.08826 2.86341 2.07711 2.09151 2.09066 1.91031 2.12429 2.06849 2.06032 2.04762 1.90106 1.95035 1.91958 1.95162 1.89138 1.84850 1.91995 1.87450 1.91526 1.90989 1.94994 1.89254 1.99194 1.89165 1.88099 1.92455 1.91392 1.85535 2.19215 1.99948 2.09149 2.13666 1.92412 2.22206 1.89472 1.93791 1.94455 1.89791 1.90358 1.88444 -0.00525 -3.12077 -0.50199 1.66292 -2.57245 2.90583 -1.21244 0.83537 0.07522 -3.07878 2.95179 -0.20222 0.46512 -1.68670 2.59535 -0.04169 3.11292 0.86690 -1.21034 3.01897 -1.29726 2.90868 0.85481 2.95496 0.87772 -1.17615 3.08399 -0.02992 -1.06295 2.10632 0.99385 -2.12007 -0.88372 1.25017 -2.99577 1.17172 -2.97757 -0.94032 -3.01536 -0.88147 1.15578 -3.09130 1.10641 -0.99479 0.03865 -2.04682 2.13516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000057 0.006660 0.002154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.602299e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 10 10 10 9 20 9 5 8 16 7 8 6 9 11 7 12 13 14 15 10 17 18 19 1.4048 0.9954 1.2465 1.4584 1.4092 1.0194 1.4878 1.3129 1.5564 1.5408 1.1083 1.5464 1.1053 1.1025 1.1105 1.105 1.5153 1.0991 1.1067 1.1063 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 8 7 3 3 3 6 6 9 5 5 5 7 7 12 4 4 4 6 6 14 3 3 4 1 1 2 8 8 8 17 17 18 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 20 8 16 16 8 6 9 11 9 11 11 7 12 13 12 13 13 6 14 15 14 15 15 4 10 10 2 5 5 17 18 19 18 19 19 109.4446 121.7485 118.5493 118.0692 117.3063 108.9255 111.7598 109.9992 111.805 108.3471 105.9154 110.0117 107.4022 109.7388 109.4136 111.7371 108.4248 114.1126 108.3815 107.7781 110.2723 109.6691 106.3063 125.5995 114.5642 119.8309 122.4045 110.2329 127.3434 108.5694 111.0217 111.4199 108.7476 109.0573 107.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 20 20 8 8 8 16 16 16 5 5 16 16 8 8 8 7 7 3 3 3 9 9 9 11 11 11 3 3 6 6 11 11 5 5 5 12 12 12 13 13 13 3 3 3 4 4 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 9 9 5 5 5 5 5 5 8 8 8 8 7 7 7 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 2 5 6 9 11 6 9 11 4 10 4 10 6 14 15 3 10 7 12 13 7 12 13 7 12 13 1 2 1 2 1 2 4 14 15 4 14 15 4 14 15 17 18 19 17 18 -0.2971 -178.8108 -28.6065 95.4261 -147.2205 166.2455 -69.7219 47.6315 4.1909 -176.6557 169.4073 -11.4393 26.7518 -96.5291 148.8095 -2.409 178.4786 49.6007 -69.4027 172.9287 -74.4051 166.5916 48.9229 169.2455 50.2422 -67.4265 176.6424 -1.7791 -60.9577 120.6208 56.8577 -121.5639 -50.6916 71.5589 -171.7048 67.0727 -170.6767 -53.9404 -172.8428 -50.5923 66.144 -177.1999 63.3063 -57.0813 2.0066 -117.4872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:10,6,7,8,5,9,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCCC3C3CHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3s4;s1s2s5;s8;s5;s6;s6;s7;s7;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.279493 0.000000 3.588403 2.682516 0.000000 4.664628 3.947169 2.391581 0.000000 2.345971 2.413908 1.444104 2.930607 0.000000 2.876298 3.463393 2.420118 2.499133 1.525048 0.000000 3.730745 3.690118 2.777655 1.470708 2.523539 1.529058 0.000000 4.510996 3.461665 1.379193 1.294264 2.471038 2.728220 2.347867 0.000000 1.355516 1.222053 2.386642 3.701239 1.494952 2.496427 3.133051 3.332878 0.000000 5.865455 4.461114 2.451201 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5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13228 0.85945 0.95094 0.86608 1.03421 1.23337 1.21378 0.22431 0.45094 0.43183 1.13249 0.85918 0.97702 0.83459 1.27766 1.04665 1.07104 0.43676 0.27079 0.29497 1.15902 0.83130 0.81384 0.68954 0.98611 1.01169 1.15431 0.11652 0.22010 0.38732 1.15975 0.83034 0.88540 0.71578 1.04233 0.92673 0.96311 0.22452 0.03707 0.26132 1.17424 0.81408 0.73522 0.56122 0.82158 0.89072 0.93747 0.03318 0.05072 0.16265 1.17420 0.81424 0.72359 0.62779 0.93429 0.84882 0.91330 0.19615 0.10096 0.12774 1.17426 0.81423 0.73143 0.63440 0.84289 0.92115 0.90149 0.15285 0.21525 0.13318 1.17442 0.81430 0.78087 0.23955 0.85778 0.89123 0.80682 0.03156 0.06556 0.14932 1.17458 0.81389 0.81322 0.18011 0.83403 0.80511 0.83347 0.10582 0.13116 0.15065 1.17417 0.81428 0.72781 0.70290 0.89816 0.91828 0.93431 0.18793 0.20579 0.21544 0.51670 0.20945 0.51538 0.24332 0.51321 0.24429 0.51770 0.26024 0.51957 0.24930 0.49886 0.19776 0.50814 0.22225 0.51201 0.26134 0.51282 0.27144 0.47705 0.13896 -2.7593 -0.4849 2.6027 3.8239 -56.1907 -59.1060 -59.1085 -5.1842 4.5679 -3.7304 1.9444 -0.9710 -0.9734 -5.1842 4.5679 -3.7304 -51.7244 2.5692 3.6477 2.1077 -17.7905 -8.7396 -7.9733 -1.4803 7.5842 6.8064 -980.4301 -465.9303 -205.0172 20.8736 66.9103 11.4796 -8.1198 2.3101 -0.4049 -288.5073 -223.7613 -114.0494 2.2990 -4.9640 0.0398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,6,7,8,5,9,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCCC3C3CHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3s4;s1s2s5;s8;s5;s6;s6;s7;s7;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.324659 0.000000 3.705033 2.860960 0.000000 4.737859 4.011422 2.421513 0.000000 2.417538 2.501570 1.458388 2.947145 0.000000 2.959851 3.576967 2.453884 2.546539 1.556371 0.000000 3.812751 3.784918 2.821779 1.487841 2.541819 1.546387 0.000000 4.615494 3.567294 1.409216 1.312927 2.505119 2.796627 2.393680 0.000000 1.404783 1.246525 2.483326 3.724512 1.540773 2.564713 3.178749 3.389254 0.000000 5.947973 4.526861 2.461164 2.449306 3.837481 4.288070 3.808989 1.515274 4.623074 0.000000 2.601636 3.160385 2.112057 3.915362 1.108291 2.176353 3.485343 3.357117 2.130449 4.540926 0.000000 3.860230 4.508632 2.749773 2.861203 2.161720 1.105324 2.179294 3.036619 3.484580 4.381021 2.408053 0.000000 2.561330 3.851670 3.404378 3.495631 2.190174 1.102510 2.206731 3.850750 2.725375 5.356766 2.555931 1.790975 0.000000 3.495078 3.346565 3.300262 2.118725 2.886207 2.194220 1.110522 2.950674 2.946512 4.299779 3.906553 3.098163 2.500523 0.000000 4.622390 4.847727 3.803554 2.106836 3.498575 2.182367 1.105030 3.234426 4.189592 4.518853 4.315757 2.473257 2.585117 1.772979 0.000000 4.137038 3.013019 1.019397 3.297844 2.141745 3.396260 3.827271 2.092119 2.880182 2.573461 2.456294 3.629004 4.272677 4.220652 4.818450 0.000000 6.677655 5.278882 3.376977 2.520565 4.633930 4.794440 4.005170 2.136576 5.394371 1.099148 5.421697 4.859790 5.848507 4.481467 4.512067 3.638213 0.000000 6.019349 4.248349 2.785837 3.167302 4.156144 4.880106 4.426554 2.173487 4.626341 1.106726 4.859968 5.141981 5.885002 4.692404 5.258863 2.602600 1.793016 0.000000 6.438006 5.184924 2.746711 3.197321 4.159443 4.669543 4.463480 2.178184 5.153816 1.106338 4.630017 4.531312 5.761719 5.112428 5.114116 2.651948 1.796165 1.790095 0.000000 0.995369 2.406840 4.444259 5.412742 3.291293 3.868813 4.520698 5.301784 1.973610 6.562201 3.513201 4.821434 3.437281 3.999928 5.328169 4.782991 7.275483 6.500597 7.126864 0.000000 2.2436917 0.9977020 0.8271989 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3129 LenP2D= 11351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.14D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.708190531822 -493.788826860713 -0.080636328890 -493.861774362238 -0.072947501525 -493.407738988791 0.454035373446 -493.919325386704 -0.511586397912 -493.954992392559 -0.035667005855 -493.962540791524 -0.007548398966 -493.962804925404 -0.000264133879 -493.962809950657 -0.000005025254 -493.962897813886 -0.000087863229 -493.962897988341 -0.000000174454 -493.962897988250 0.000000000090 -493.962898046569 -0.000000058318 -493.962898057414 -0.000000010845 -493.962898057656 -0.000000000243 -493.962898057676 -0.000000000020 -493.962898057681 -0.000000000005 -493.962898058 17 4.923715484077e+02 -2.270704052483e+03 7.265295678593e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27407312. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08558349e+00 -1.90775431e-01 1.02396246e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023401351 0.019143161 0.008196179 0.000005344 -0.031521296 -0.028666139 0.001734085 -0.006873196 0.015329981 0.001551453 0.018752571 -0.013402800 0.008605030 -0.001755753 0.004801760 -0.001695403 0.017720844 0.005237760 0.002879581 0.001699410 0.001852394 0.023202881 -0.012464209 -0.002802419 0.004298311 0.007065836 0.008745862 -0.005176737 -0.001790722 0.003804175 -0.004808630 0.002512265 0.007062155 0.002898692 0.000384417 0.004650494 -0.006544070 -0.000960799 0.001156099 -0.004972405 -0.001439590 -0.007892228 0.001276416 0.005869411 -0.001916469 0.002636709 -0.002367916 -0.001745307 -0.000316598 0.003614202 -0.001998442 0.000810564 -0.008919583 -0.002244674 0.004801587 -0.004340445 0.007258742 -0.007785459 -0.004328609 -0.007427122 0.031521296 0.009657609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -493.972107755275 -493.972215849990 -0.000108094715 -493.972213087652 0.000002762338 -493.972217727957 -0.000004640305 -493.972218095728 -0.000000367771 -493.972377924154 -0.000159828426 -493.972378245111 -0.000000320957 -493.972378181007 0.000000064105 -493.972378259744 -0.000000078737 -493.972378263286 -0.000000003542 -493.972378263588 -0.000000000302 -493.972378263622 -0.000000000034 -493.972378263629 -0.000000000007 -493.972378263631 -0.000000000002 -493.972378264 14 4.917028053306e+02 -2.249761432236e+03 7.164805850553e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27405813. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 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 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 -18.822102 -18.780049 -14.017491 -13.960420 -10.045773 -9.969801 -9.961764 -9.915012 -9.910174 -9.888742 -1.028100 -0.949395 -0.882555 -0.794777 -0.734812 -0.652687 -0.637831 -0.580209 -0.561353 -0.500095 -0.472398 -0.450494 -0.429130 -0.423917 -0.410100 -0.388476 -0.375756 -0.367795 -0.351604 -0.345229 -0.337162 -0.325011 -0.307795 -0.288257 -0.275193 -0.243003 -0.188901 -0.180859 -0.064372 -0.000707 0.027900 0.052161 0.101299 0.101662 0.106181 0.122026 0.132143 0.138550 0.157096 0.165832 0.167012 0.171262 0.183147 0.189713 0.195201 0.213274 0.218061 0.234242 0.253917 0.273058 0.276442 0.292269 0.306063 0.319801 0.341436 0.348838 0.359357 0.360373 0.377959 0.399126 0.408839 0.434152 0.451652 0.463932 0.481193 0.495426 0.513074 0.553857 0.581160 0.606225 0.615475 0.637464 0.675316 0.702827 0.738344 0.753914 0.783086 0.795074 0.809971 0.846224 0.856362 0.874730 0.910504 0.950562 0.961723 0.988064 1.042784 1.075123 1.095635 1.116843 1.132571 1.145093 1.168585 1.235520 1.302832 1.324519 1.443874 1.465410 1.586674 1.685362 22.370994 22.438140 22.542366 22.598422 22.632347 22.647306 31.497271 31.563282 41.441971 41.518680 29.116234 29.116974 22.046415 22.047097 15.957078 15.958418 15.958540 15.958151 15.957038 15.955361 2.510890 2.851023 1.802742 1.967559 1.518627 1.548184 1.613578 1.655594 1.664158 1.424347 1.520609 1.442909 1.762845 1.708336 1.678757 1.375855 1.098939 1.322392 2.004671 1.380514 1.319309 1.269279 1.466312 2.374045 1.520416 2.356969 1.794915 1.826322 2.280603 1.829870 1.589648 1.280374 1.363907 1.345547 1.280539 1.202680 1.382335 2.414177 1.489251 1.185402 1.206056 1.411214 1.246926 1.191824 1.607126 1.547740 1.621705 1.818858 1.259971 1.187704 1.795858 1.390134 1.526826 1.448022 2.228017 1.582998 2.177230 2.072101 1.690405 1.760833 2.071670 2.252543 2.252772 3.054203 2.174421 2.339485 2.457417 3.126683 2.222885 2.455154 2.171506 2.451936 2.178175 2.181721 2.334385 2.778188 2.476365 2.723577 2.759501 2.851151 2.946525 2.910096 2.804967 2.875576 2.834116 3.084098 2.671450 2.548630 2.728323 2.639368 2.710063 2.721567 2.714508 2.817644 2.792573 2.900447 3.673631 3.978429 4.795534 5.150387 57.407297 57.408064 57.409500 57.396536 57.384366 57.378521 80.073295 80.068766 105.854315 105.842280 4.917028053306D+02 PT647.900S 2017-04-13T03:30:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13237 0.85938 0.95353 0.88915 1.01682 1.22143 1.20621 0.24075 0.45813 0.44041 1.13255 0.85913 0.98010 0.84583 1.27614 1.03836 1.05742 0.44479 0.27910 0.30001 1.15909 0.83127 0.81442 0.71360 0.96889 1.00574 1.15084 0.12558 0.21575 0.39781 1.15980 0.83033 0.88600 0.73445 1.02912 0.91620 0.96465 0.22887 0.04176 0.27185 1.17432 0.81412 0.73091 0.59244 0.80899 0.87921 0.91976 0.03206 0.04952 0.15451 1.17427 0.81424 0.72373 0.64166 0.92827 0.83283 0.90726 0.19079 0.09391 0.13032 1.17431 0.81425 0.73017 0.64752 0.83636 0.90924 0.89531 0.15104 0.20810 0.13500 1.17449 0.81431 0.78207 0.25798 0.84581 0.88163 0.79591 0.03459 0.06296 0.14557 1.17473 0.81388 0.81425 0.24395 0.81355 0.78583 0.80932 0.10880 0.12584 0.14690 1.17419 0.81432 0.72522 0.71987 0.89520 0.91103 0.93191 0.18570 0.20246 0.22220 0.51088 0.22302 0.51212 0.25136 0.51009 0.25279 0.51154 0.26979 0.51505 0.25560 0.49769 0.20155 0.50566 0.22694 0.50653 0.26605 0.50707 0.27185 0.47220 0.14565 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C H H H H H H H H H H -0.418196 -0.213434 -0.382992 -0.063018 -0.155850 -0.437287 -0.501306 0.204668 0.162928 -0.782086 0.266100 0.236523 0.237120 0.218667 0.229356 0.300761 0.267394 0.227423 0.221077 0.382153 0.00000 -9.31552528e-01 -2.12969205e-01 9.68491359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3678 -0.5413 2.4617 3.4582 -56.4959 -58.7294 -60.0175 -5.1893 4.4755 -3.4604 1.9183 -0.3151 -1.6032 -5.1893 4.4755 -3.4604 -47.4052 1.9435 3.0559 3.4810 -19.8559 -8.3710 -8.6945 -0.9123 7.7751 6.3233 -1014.9597 -483.4400 -219.4089 23.1728 67.7779 10.0641 -10.6642 -1.3571 -1.1190 -294.4053 -231.6439 -119.2285 2.5093 -5.8648 -0.7408 0 -493.9723783 2.775E-9 1.155E-4 1.4262313,-0.2342862,-1.1919451,-3.8581134,3.3274457,-2.5727214 C01 [X(C6H10N2O2)] -0.9315525 -0.2129692 0.9684914 @ 0.000309247 -0.000077840 0.000013790 0.000094420 -0.000309019 -0.000231689 -0.000080174 -0.000038038 0.000046634 0.000005915 0.000051628 -0.000065659 0.000151754 0.000183477 0.000012115 -0.000003234 0.000034928 0.000081401 0.000026078 -0.000052087 -0.000019040 0.000163962 0.000033043 0.000112558 -0.000475188 0.000367007 0.000173479 -0.000091444 -0.000006879 -0.000013673 -0.000034592 -0.000049259 0.000000377 0.000009007 -0.000024111 0.000006612 -0.000013298 -0.000019957 -0.000037046 -0.000037257 -0.000000839 -0.000013538 0.000023409 -0.000002569 0.000006762 -0.000033935 -0.000026078 -0.000018162 0.000003110 0.000009089 -0.000005279 0.000015983 -0.000035157 -0.000008197 -0.000020519 -0.000016452 0.000002926 -0.000013244 -0.000020885 -0.000044372 132.07639999999998 AuxInfo=1/0/N:10,6,7,8,5,9,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCCC3C3CHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3s4;s1s2s5;s8;s5;s6;s6;s7;s7;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000000690 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:10,6,7,8,5,9,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCCC3C3CHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3s4;s1s2s5;s8;s5;s6;s6;s7;s7;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32411.inp" -scrdir="/scratch/" chk=000000690-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 000000690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000502 0.000130 0.029407 0.009203 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.510012e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.6056646494 120 280 120 38 38 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,6,7,8,5,9,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCCC3C3CHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3s4;s1s2s5;s8;s5;s6;s6;s7;s7;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.324659 0.000000 3.705033 2.860960 0.000000 4.737859 4.011423 2.421513 0.000000 2.417538 2.501570 1.458388 2.947145 0.000000 2.959851 3.576967 2.453885 2.546538 1.556371 0.000000 3.812751 3.784918 2.821779 1.487840 2.541819 1.546387 0.000000 4.615493 3.567294 1.409216 1.312927 2.505119 2.796627 2.393680 0.000000 1.404783 1.246525 2.483326 3.724512 1.540772 2.564713 3.178748 3.389253 0.000000 5.947972 4.526862 2.461164 2.449306 3.837481 4.288069 3.808989 1.515274 4.623074 0.000000 2.601637 3.160386 2.112057 3.915362 1.108291 2.176353 3.485343 3.357117 2.130449 4.540926 0.000000 3.860230 4.508632 2.749774 2.861203 2.161721 1.105325 2.179294 3.036620 3.484580 4.381021 2.408053 0.000000 2.561330 3.851670 3.404378 3.495630 2.190173 1.102510 2.206731 3.850750 2.725375 5.356766 2.555931 1.790975 0.000000 3.495078 3.346566 3.300262 2.118725 2.886206 2.194219 1.110522 2.950674 2.946513 4.299779 3.906553 3.098163 2.500523 0.000000 4.622389 4.847727 3.803555 2.106835 3.498575 2.182367 1.105030 3.234426 4.189591 4.518852 4.315757 2.473258 2.585117 1.772978 0.000000 4.137037 3.013019 1.019397 3.297844 2.141746 3.396260 3.827271 2.092119 2.880181 2.573461 2.456294 3.629004 4.272676 4.220652 4.818450 0.000000 6.677656 5.278882 3.376978 2.520566 4.633930 4.794440 4.005170 2.136577 5.394371 1.099148 5.421697 4.859790 5.848507 4.481467 4.512068 3.638214 0.000000 6.019349 4.248349 2.785836 3.167302 4.156144 4.880106 4.426554 2.173486 4.626340 1.106726 4.859968 5.141981 5.885002 4.692403 5.258863 2.602600 1.793016 0.000000 6.438006 5.184924 2.746711 3.197322 4.159444 4.669544 4.463479 2.178185 5.153816 1.106338 4.630017 4.531312 5.761719 5.112428 5.114116 2.651948 1.796166 1.790095 0.000000 0.995369 2.406840 4.444259 5.412742 3.291293 3.868813 4.520698 5.301784 1.973610 6.562201 3.513202 4.821435 3.437281 3.999928 5.328169 4.782992 7.275483 6.500597 7.126865 0.000000 C6H10N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:10,6,7,8,5,9,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCCC3C3CHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3s4;s1s2s5;s8;s5;s6;s6;s7;s7;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.2436918 0.9977021 0.8271989 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= 3240 NPrTT= 16530 LenC2= 3129 LenP2D= 11351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.14D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.724334993664 -493.799634702860 -0.075299709196 -493.860171039084 -0.060536336224 -493.407238969187 0.452932069897 -493.932948467720 -0.525709498534 -493.962430725090 -0.029482257370 -493.972084839399 -0.009654114309 -493.972290298705 -0.000205459306 -493.972295618893 -0.000005320188 -493.972331525355 -0.000035906462 -493.972331572300 -0.000000046945 -493.972331619641 -0.000000047341 -493.972331651546 -0.000000031906 -493.972331664844 -0.000000013298 -493.972331664994 -0.000000000150 -493.972331665084 -0.000000000090 -493.972331665076 0.000000000008 -493.972331665 17 4.917030916114e+02 -2.249761912794e+03 7.164808248678e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27406013. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27402799. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.95D-15 1.59D-09 XBig12= 1.19D+02 4.59D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.95D-15 1.59D-09 XBig12= 6.86D+01 1.71D+00. 60 vectors produced by pass 2 Test12= 4.95D-15 1.59D-09 XBig12= 1.20D-01 5.16D-02. 60 vectors produced by pass 3 Test12= 4.95D-15 1.59D-09 XBig12= 9.66D-05 1.05D-03. 36 vectors produced by pass 4 Test12= 4.95D-15 1.59D-09 XBig12= 9.48D-09 1.41D-05. 4 vectors produced by pass 5 Test12= 4.95D-15 1.59D-09 XBig12= 6.62D-13 8.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.64D-15 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.039 -6.207 84.008 -1.527 -3.105 67.263 134.924 -12.179 158.074 -10.557 -9.205 125.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545.900S 2017-04-13T03:33:14.000+02:00 -18.82210 -18.78005 -14.01747 -13.96040 -10.04577 -9.96980 -9.96175 -9.91501 -9.91017 -9.88874 -1.02810 -0.94939 -0.88254 -0.79477 -0.73482 -0.65268 -0.63783 -0.58021 -0.56135 -0.50008 -0.47239 -0.45049 -0.42913 -0.42391 -0.41010 -0.38847 -0.37575 -0.36780 -0.35160 -0.34523 -0.33716 -0.32501 -0.30779 -0.28825 -0.27519 -0.24300 -0.18889 -0.18085 -0.06437 -0.00070 0.02791 0.05218 0.10130 0.10167 0.10619 0.12203 0.13215 0.13855 0.15710 0.16585 0.16703 0.17127 0.18316 0.18972 0.19520 0.21330 0.21806 0.23426 0.25394 0.27306 0.27646 0.29231 0.30608 0.31981 0.34145 0.34889 0.35938 0.36039 0.37798 0.39916 0.40887 0.43416 0.45166 0.46395 0.48121 0.49545 0.51308 0.55387 0.58117 0.60623 0.61548 0.63747 0.67534 0.70282 0.73834 0.75392 0.78310 0.79509 0.81002 0.84624 0.85636 0.87475 0.91051 0.95056 0.96174 0.98807 1.04279 1.07513 1.09564 1.11684 1.13258 1.14509 1.16859 1.23553 1.30284 1.32454 1.44390 1.46541 1.58669 1.68537 22.37100 22.43815 22.54236 22.59842 22.63235 22.64731 31.49729 31.56330 41.44197 41.51868 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 O O N N C C C C C C H H H H H H H H H H -0.418215 -0.213475 -0.382927 -0.063059 -0.155920 -0.437182 -0.501394 0.204763 0.163004 -0.782094 0.266091 0.236495 0.237114 0.218674 0.229369 0.300735 0.267390 0.227417 0.221074 0.382138 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.036077 -0.213475 -0.082192 -0.063059 0.110171 0.036428 -0.053350 0.204763 0.163004 -0.066213 0.00000 -8.98526676e-01 -2.68456535e-01 9.85824196e-01 9.10386396e+01 -6.20665417e+00 8.40080962e+01 -1.52669268e+00 -3.10514692e+00 6.72626605e+01 -14.2893 -11.9683 -4.2297 -0.0010 -0.0009 -0.0007 25.5946 60.1527 105.8316 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 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 25.5580 60.1107 105.8305 128.5959 245.5800 248.6297 324.1717 332.4378 382.8744 438.1697 461.8866 533.4158 552.1238 594.3008 614.5689 660.7487 709.6830 793.6152 845.5398 870.3462 911.1564 947.9801 1018.5608 1023.9765 1041.8728 1065.7321 1118.1346 1153.8260 1183.6664 1205.7049 1250.4651 1265.3386 1276.0024 1331.0472 1334.1559 1349.2905 1386.0029 1449.7449 1456.6686 1467.2124 1468.9233 1481.0431 1646.8474 1670.0204 2963.1001 2981.4571 2990.8757 3017.8972 3038.5569 3060.4259 3092.0800 3133.7192 3516.2797 3566.4016 8.6500 5.6395 1.6552 1.5783 2.4242 3.0788 3.0079 2.4909 2.7165 1.7366 2.9373 4.6073 2.9802 1.7219 3.8651 2.4209 2.8259 5.4634 2.8867 2.4576 2.4138 2.5632 1.7676 2.6896 1.6823 1.7886 3.4494 1.7541 1.5071 1.4102 1.4789 1.8725 1.5778 1.5463 1.3766 1.4528 1.2790 1.2124 1.0863 1.0775 1.0553 1.4946 6.0784 9.2269 1.0680 1.0386 1.0821 1.0674 1.0906 1.0979 1.1024 1.0969 1.0643 1.0777 0.0033 0.0120 0.0109 0.0154 0.0861 0.1121 0.1862 0.1622 0.2346 0.1964 0.3692 0.7724 0.5353 0.3583 0.8601 0.6227 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