Gaussian 09 GINC-KIMIK2076 CBGUSER 000087835 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.0697 0 1 AuxInfo=1/0/N:5,6,7,8,9,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s3;s3;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5180.inp" -scrdir="/scratch/" chk=000087835.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 000087835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 8 4 9 4 6 7 5 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4517 1.4238 1.449 1.4207 1.4923 1.4635 1.4636 1.5473 1.0965 1.0946 1.0945 1.0961 1.095 1.0951 1.0962 1.0952 1.0937 1.0936 1.0937 1.0925 1.0932 1.0937 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 4 4 6 1 1 1 2 2 3 4 4 4 10 10 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 1 19 19 20 2 2 2 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 6 7 7 2 3 5 3 5 5 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 114.6942 116.6867 113.8364 114.5772 110.0292 110.4783 111.6292 104.7964 109.2413 109.465 111.1576 110.6654 112.0594 112.2241 106.9494 105.1403 109.4465 110.1303 111.3505 112.6888 106.1462 107.733 108.5159 109.8707 112.4258 112.7976 107.5299 105.95 107.9323 107.8143 110.9946 112.1766 108.0544 107.9556 109.6941 110.5889 107.9027 111.9928 107.7166 110.2708 108.2149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 9 9 9 4 4 4 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 2 2 2 3 3 3 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 4 4 4 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 2 3 5 19 20 21 1 3 5 22 23 24 1 2 5 1 2 5 13 14 15 13 14 15 16 17 18 16 17 18 10 11 12 10 11 12 10 11 12 -62.1882 59.5814 -179.9991 178.1905 60.0269 -63.0813 -54.9065 -178.0745 59.9994 -72.4877 169.9336 50.9384 176.6138 -60.905 59.9953 48.7486 171.2298 -67.8699 170.128 52.6577 -69.5504 -59.7035 -177.1739 60.6181 -169.5971 70.6917 -51.6366 60.6317 -59.0795 178.5922 50.5503 169.8272 -66.5569 -67.9488 51.3281 174.9441 171.2825 -69.4406 54.1754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17625 LenC2= 3512 LenP2D= 12543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.18D-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 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00416 0.00706 0.00826 0.01056 0.01256 0.01398 0.01578 0.02036 0.05459 0.05554 0.06945 0.07122 0.07160 0.07447 0.07574 0.07740 0.10028 0.10088 0.10717 0.10780 0.12983 0.13399 0.15281 0.15803 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16027 0.16103 0.16114 0.16237 0.16643 0.19411 0.20001 0.20993 0.22070 0.25335 0.26568 0.29061 0.32172 0.33421 0.34053 0.34106 0.34155 0.34219 0.34265 0.34329 0.34377 0.34394 0.34415 0.34424 0.34471 0.34544 0.34641 0.35062 0.35637 0.36272 0.37421 0.39458 0.40829 0.42882 RFO step: Lambda=-3.57630231D-07. 1 2 3 0.00210175 0.00000343 0.00000000 0.00000327 0.00000021 0.00000021 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 A39 A40 A41 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 2.77078 2.78980 2.77590 2.77229 2.77973 2.78554 2.78571 2.91643 2.08252 2.08598 2.08304 2.08967 2.07594 2.11302 2.08920 2.11133 2.08301 2.08163 2.08862 2.08635 2.09298 2.08195 2.09097 1.99424 2.00603 2.04562 2.00018 1.97890 1.92956 1.91871 1.82336 1.82081 1.95700 2.01623 1.94289 1.91411 1.91806 1.90683 1.87814 1.90311 1.89947 1.91100 1.97614 1.89822 1.87796 1.89950 1.90369 1.98116 1.91569 1.87700 1.89339 1.89080 1.83057 1.93484 1.93762 1.92869 1.93654 1.89557 1.95135 1.83695 1.94052 1.90508 1.91026 1.91826 -1.01728 0.98376 -3.12587 3.12746 1.04555 -1.06301 -1.07850 -3.14036 0.94855 -1.33482 2.88222 0.80601 -2.87114 -0.80186 1.35455 1.02853 3.09781 -1.02896 2.87261 0.79982 -1.32313 -1.01817 -3.09096 1.06927 -2.79160 1.39919 -0.71941 1.07907 -1.01332 -3.13193 0.95810 3.07038 -1.12092 -1.13214 0.98015 3.07203 3.06804 -1.10287 0.98902 0.00002 -0.00016 -0.00003 -0.00007 0.00019 0.00011 0.00001 -0.00004 -0.00002 0.00003 -0.00003 0.00003 -0.00002 0.00005 -0.00001 0.00007 0.00002 0.00001 0.00003 0.00003 0.00006 -0.00001 0.00007 0.00011 -0.00004 0.00005 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00008 -0.00002 -0.00001 0.00006 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00030 -0.00005 -0.00016 0.00011 -0.00002 -0.00007 0.00003 0.00003 0.00008 0.00003 0.00009 0.00004 0.00012 0.00008 0.00014 0.00002 0.00014 0.00009 0.00011 0.00016 0.00011 0.00011 0.00000 0.00009 -0.00004 0.00014 -0.00008 0.00011 -0.00033 0.00005 0.00006 0.00006 0.00004 -0.00024 -0.00014 0.00008 0.00009 0.00015 0.00006 0.00018 -0.00004 -0.00001 -0.00014 -0.00006 0.00006 0.00001 0.00005 -0.00006 0.00001 0.00012 -0.00013 0.00005 -0.00006 -0.00006 0.00008 0.00003 -0.00004 -0.00010 0.00017 -0.00004 0.00008 -0.00017 0.00007 0.00010 0.00004 -0.00006 0.00073 0.00064 0.00077 -0.00056 -0.00025 -0.00039 -0.00105 -0.00120 -0.00136 0.00042 0.00042 0.00057 0.00043 0.00043 0.00058 -0.00066 -0.00058 -0.00062 -0.00058 -0.00050 -0.00054 0.00017 0.00012 0.00030 0.00017 0.00012 0.00029 -0.00029 -0.00042 -0.00038 -0.00048 -0.00061 -0.00057 -0.00064 -0.00077 -0.00073 0.00020 -0.00031 -0.00029 -0.00017 0.00041 0.00018 -0.00007 -0.00008 -0.00004 0.00006 -0.00010 0.00007 -0.00004 0.00013 -0.00004 0.00019 0.00007 -0.00002 0.00008 0.00007 0.00016 -0.00005 0.00017 0.00060 -0.00037 0.00037 0.00002 0.00005 -0.00015 0.00031 -0.00004 -0.00003 -0.00028 0.00019 -0.00041 -0.00015 -0.00007 0.00033 0.00039 -0.00008 0.00000 0.00006 -0.00012 0.00010 -0.00015 0.00012 -0.00008 -0.00004 -0.00001 -0.00011 0.00027 -0.00001 0.00010 0.00018 -0.00005 -0.00007 0.00012 -0.00025 -0.00002 0.00008 0.00012 0.00013 -0.00022 -0.00008 0.00110 0.00116 0.00154 0.00281 0.00275 0.00298 0.00074 0.00047 0.00043 -0.00218 -0.00237 -0.00238 -0.00007 -0.00011 -0.00037 -0.00063 -0.00067 -0.00093 -0.00186 -0.00201 -0.00212 -0.00133 -0.00148 -0.00159 0.00052 0.00075 0.00080 -0.00015 0.00007 0.00012 0.00074 0.00079 0.00055 0.00109 0.00114 0.00090 0.00121 0.00126 0.00102 0.00016 -0.00060 -0.00034 -0.00034 0.00052 0.00015 -0.00015 -0.00005 -0.00001 0.00014 -0.00007 0.00017 0.00000 0.00024 0.00003 0.00033 0.00009 0.00012 0.00016 0.00018 0.00032 0.00006 0.00028 0.00060 -0.00028 0.00033 0.00016 -0.00003 -0.00004 -0.00002 0.00001 0.00003 -0.00022 0.00023 -0.00064 -0.00028 0.00001 0.00042 0.00055 -0.00002 0.00018 0.00001 -0.00012 -0.00004 -0.00021 0.00018 -0.00007 0.00001 -0.00007 -0.00011 0.00040 -0.00014 0.00015 0.00011 -0.00011 0.00001 0.00015 -0.00029 -0.00011 0.00026 0.00008 0.00021 -0.00038 -0.00002 0.00120 0.00120 0.00148 0.00354 0.00338 0.00375 0.00019 0.00021 0.00004 -0.00322 -0.00357 -0.00374 0.00035 0.00031 0.00020 -0.00020 -0.00024 -0.00035 -0.00253 -0.00259 -0.00275 -0.00191 -0.00197 -0.00213 0.00070 0.00087 0.00109 0.00002 0.00019 0.00041 0.00045 0.00037 0.00017 0.00061 0.00053 0.00033 0.00057 0.00049 0.00029 2.77094 2.78919 2.77555 2.77196 2.78026 2.78569 2.78556 2.91638 2.08251 2.08613 2.08297 2.08984 2.07594 2.11327 2.08924 2.11166 2.08311 2.08175 2.08879 2.08653 2.09330 2.08201 2.09126 1.99484 2.00574 2.04595 2.00035 1.97887 1.92952 1.91869 1.82338 1.82085 1.95677 2.01646 1.94225 1.91382 1.91807 1.90725 1.87869 1.90309 1.89965 1.91101 1.97601 1.89818 1.87775 1.89968 1.90363 1.98117 1.91562 1.87690 1.89378 1.89066 1.83072 1.93495 1.93751 1.92870 1.93669 1.89528 1.95123 1.83721 1.94060 1.90529 1.90987 1.91824 -1.01608 0.98496 -3.12439 3.13100 1.04893 -1.05925 -1.07831 -3.14014 0.94859 -1.33804 2.87866 0.80227 -2.87079 -0.80155 1.35475 1.02834 3.09757 -1.02932 2.87008 0.79723 -1.32588 -1.02008 -3.09293 1.06714 -2.79090 1.40007 -0.71832 1.07908 -1.01313 -3.13151 0.95855 3.07075 -1.12075 -1.13153 0.98068 3.07236 3.06861 -1.10238 0.98931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000039 0.008600 0.002102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.355511e-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 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 8 4 9 4 6 7 5 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4662 1.4763 1.4689 1.467 1.471 1.474 1.4741 1.5433 1.102 1.1039 1.1023 1.1058 1.0985 1.1182 1.1056 1.1173 1.1023 1.1016 1.1053 1.104 1.1076 1.1017 1.1065 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 4 4 6 1 1 1 2 2 3 4 4 4 10 10 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 1 19 19 20 2 2 2 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 6 7 7 2 3 5 3 5 5 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 114.2616 114.9368 117.2054 114.6021 113.3824 110.5557 109.9341 104.4711 104.325 112.1277 115.5215 111.3194 109.6702 109.8969 109.2531 107.6098 109.0404 108.8317 109.492 113.2242 108.7601 107.5993 108.8336 109.0737 113.5119 109.7611 107.5444 108.4831 108.3351 104.8837 110.8581 111.0177 110.5057 110.9556 108.6083 111.8038 105.2497 111.1835 109.1532 109.4496 109.9083 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 9 9 9 4 4 4 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 2 2 2 3 3 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 8 8 8 4 4 4 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 2 3 5 19 20 21 1 3 5 22 23 24 1 2 5 1 2 5 13 14 15 13 14 15 16 17 18 16 17 18 10 11 12 10 11 12 10 11 -58.2856 56.3651 -179.0991 179.19 59.9054 -60.9057 -61.7933 -179.9292 54.3478 -76.4795 165.1393 46.1809 -164.5043 -45.9434 77.6099 58.9306 177.4914 -58.9552 164.5883 45.8265 -75.8099 -58.3371 -177.0989 61.2647 -159.9469 80.168 -41.2192 61.8259 -58.0592 -179.4463 54.8952 175.92 -64.2239 -64.8666 56.1582 176.0144 175.7856 -63.1896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:5,6,7,8,9,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s3;s3;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383103 0.000000 2.435463 2.398272 0.000000 1.451749 1.449029 1.492262 0.000000 2.376778 2.447062 2.507547 1.547307 0.000000 3.752089 2.905585 1.463483 2.476646 2.987201 0.000000 2.858851 3.727059 1.463558 2.487085 3.078869 2.398120 0.000000 1.423841 2.897949 2.919442 2.421162 3.707315 4.302150 3.335964 0.000000 2.865278 1.420696 3.717732 2.442779 2.943078 4.247067 4.913515 3.424614 0.000000 2.550654 2.776538 3.453552 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13233 0.85939 0.93938 0.90966 1.29922 1.00594 1.13581 0.46060 0.18794 0.34792 1.13227 0.85947 0.93554 0.89619 0.98091 1.27559 1.19750 0.14553 0.43547 0.40258 1.15932 0.83096 0.82470 0.74570 0.88969 0.96903 1.17420 0.06412 0.11399 0.36108 1.17467 0.81395 0.76642 0.40310 0.79848 0.75210 0.84876 -0.03908 -0.00526 0.06436 1.17417 0.81428 0.72544 0.68904 0.93779 0.91959 0.88394 0.25834 0.21559 0.17220 1.17423 0.81431 0.73363 0.68995 0.93205 0.82819 0.94417 0.21365 0.12234 0.19956 1.17423 0.81431 0.73263 0.68731 0.87924 0.90947 0.91446 0.16832 0.18213 0.19179 1.17426 0.81429 0.74645 0.66174 0.97431 0.87007 0.82869 0.21169 0.15303 0.11546 1.17427 0.81432 0.74707 0.66678 0.74162 0.97554 0.95468 0.07288 0.20105 0.20106 0.51254 0.24276 0.51234 0.25375 0.51312 0.24518 0.51624 0.26395 0.51314 0.22005 0.51983 0.28207 0.51585 0.25639 0.51926 0.28285 0.51575 0.23190 0.51849 0.25960 0.51789 0.25349 0.51797 0.24845 0.52094 0.26326 0.51744 0.25140 0.51691 0.25204 0.0171 0.2370 -0.6488 0.6909 -50.0586 -54.0495 -59.8633 -0.5252 -0.9840 -2.8926 4.5985 0.6077 -5.2062 -0.5252 -0.9840 -2.8926 -11.2199 -9.9424 1.5681 -3.4207 2.2811 6.2356 -0.9850 2.0332 5.4407 3.5059 -794.8697 -518.7221 -289.2135 -16.9680 3.9772 6.7188 6.1642 0.1273 11.6941 -220.9598 -181.1393 -140.0422 6.4783 0.1909 -0.5164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:5,6,7,8,9,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s3;s3;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412490 0.000000 2.405049 2.321808 0.000000 1.466233 1.468941 1.470972 0.000000 2.379616 2.499489 2.549854 1.543308 0.000000 3.754477 2.727840 1.474043 2.513792 3.281743 0.000000 2.910243 3.691480 1.474132 2.478367 3.061229 2.463857 0.000000 1.476296 2.908248 2.879103 2.471471 3.756435 4.151306 3.435189 0.000000 2.949559 1.467033 3.688123 2.475305 2.952785 4.136010 4.932711 3.526956 0.000000 2.594412 2.820515 3.489827 2.198393 1.102022 4.261792 4.041148 4.001602 2.697095 0.000000 3.353232 2.729216 2.844893 2.178801 1.103856 3.054342 3.468116 4.614206 3.228691 1.798664 0.000000 2.651536 3.442318 2.799662 2.180545 1.102295 3.677014 2.734755 4.047645 3.987677 1.778907 1.796513 0.000000 4.468182 3.650057 2.109007 3.422621 4.291627 1.105808 2.697521 4.603085 5.098229 5.298743 4.110282 4.542537 0.000000 3.963552 2.273976 2.111926 2.685418 3.558117 1.098542 3.403786 4.246607 3.596366 4.363590 3.257728 4.220598 1.791916 0.000000 4.317316 3.307973 2.173241 2.967034 3.195417 1.118163 2.792814 4.989119 4.554461 4.215347 2.663899 3.493081 1.794663 1.802818 0.000000 3.759718 4.412238 2.111983 3.390816 4.133206 2.728688 1.105560 3.928119 5.755601 5.124182 4.447614 3.829089 2.492057 3.705189 3.168719 0.000000 3.583266 4.215685 2.176110 2.963553 2.991805 2.772690 1.117267 4.387347 5.370123 4.020242 3.192712 2.436020 3.086752 3.788177 2.636453 1.793109 0.000000 2.457638 3.963506 2.118219 2.612532 3.161470 3.409895 1.102283 2.978578 5.015493 3.944776 3.861841 2.679949 3.703114 4.219724 3.791751 1.791638 1.799482 0.000000 2.056280 3.877995 3.863218 3.368058 4.432574 5.205135 4.163559 1.101554 4.238725 4.506877 5.401259 4.585560 5.630591 5.342929 5.998542 4.637489 5.075588 3.463091 0.000000 2.136111 2.587125 3.260836 2.753421 4.124387 4.265022 4.164377 1.105252 3.040925 4.276264 4.846490 4.659526 4.744861 4.074377 5.174477 4.618326 5.106069 3.913607 1.813278 0.000000 2.137177 3.311723 2.564666 2.762904 4.140752 3.778230 2.925314 1.104050 4.261114 4.630877 4.891783 4.302183 3.983935 4.030071 4.697689 3.140056 4.000502 2.584043 1.817212 1.794231 0.000000 3.572174 2.141469 4.150709 2.903435 2.802921 4.444029 5.310023 4.433057 1.107558 2.373816 2.834088 3.873501 5.496734 3.944445 4.597380 6.218433 5.530394 5.453471 5.113876 4.085919 5.144353 0.000000 3.808716 2.053343 4.363776 3.359619 4.002668 4.609777 5.718775 4.049551 1.101723 3.788018 4.157854 5.049404 5.473892 3.854522 5.121580 6.426646 6.234076 5.863513 4.760782 3.293727 4.736002 1.800327 0.000000 2.556084 2.132996 4.016535 2.667744 3.126490 4.784599 5.072937 3.107107 1.106496 2.645215 3.712929 4.003266 5.707156 4.404499 5.255948 5.934156 5.575418 4.911306 3.570687 2.714276 4.043412 1.807526 1.807854 0.000000 1.9137388 1.3956958 1.1534830 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= 119 119 120 120 120 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17625 LenC2= 3513 LenP2D= 12532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.23D-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= 119 119 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -441.992657784525 -442.060872795940 -0.068215011415 -442.204154478736 -0.143281682796 -442.207337746680 -0.003183267943 -442.210037010019 -0.002699263340 -442.210076509207 -0.000039499188 -442.210081766501 -0.000005257293 -442.210242646128 -0.000160879627 -442.210243094637 -0.000000448509 -442.210243064095 0.000000030542 -442.210243122549 -0.000000058454 -442.210243123569 -0.000000001020 -442.210243123775 -0.000000000206 -442.210243123781 -0.000000000006 -442.210243123781 0.000000000000 -442.210243124 15 4.404857377257e+02 -2.109577831709e+03 6.886895701616e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27426076. IVT= 63238 IEndB= 63238 NGot= 402653184 MDV= 376232517 LenX= 376232517 LenY= 376217676 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. 6.71349377e-03 9.32470439e-02 -2.55251600e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006177340 0.009303049 -0.019198858 0.028960500 -0.001498592 0.028051012 -0.016468255 -0.003126162 0.010503647 0.010082443 0.008512141 -0.024564765 -0.009692295 -0.004032870 -0.007184666 -0.003960661 0.004369889 0.013118494 -0.000711838 -0.008733474 0.002004261 -0.005099159 -0.015937526 0.015515392 -0.014262078 0.003931699 -0.005205051 -0.005242179 -0.001259202 -0.001107314 0.003056354 0.003850996 0.003782603 0.006095294 -0.002606471 -0.000289391 0.005384386 -0.003388213 0.002502672 -0.005893957 0.000767339 0.000625143 0.004784014 0.007044739 -0.010646698 0.004018706 0.002483088 0.005260230 0.005434845 0.003830224 -0.012515540 -0.005924092 -0.003022828 -0.001747741 -0.002821054 -0.004006560 -0.006194774 -0.002715983 0.003184663 0.008602279 0.006735289 0.000688960 0.006432595 -0.004575761 0.004757317 -0.009212736 0.000175875 0.002118367 0.006916298 -0.003537735 -0.007230573 -0.005447089 0.028960500 0.008898954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -442.221529593842 -442.221539107423 -0.000009513581 -442.221538957363 0.000000150060 -442.221539189620 -0.000000232257 -442.221539193889 -0.000000004269 -442.221539194873 -0.000000000984 -442.221539194955 -0.000000000082 -442.221539194950 0.000000000005 -442.221539195 8 4.400611578658e+02 -2.101676360229e+03 6.851522025136e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27425851. IVT= 63238 IEndB= 63238 NGot= 402653184 MDV= 376232517 LenX= 376232517 LenY= 376217676 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759042 -18.755578 -13.985993 -10.019192 -9.931320 -9.918802 -9.905952 -9.900088 -9.882688 -0.961826 -0.897635 -0.823130 -0.679137 -0.637534 -0.619586 -0.601337 -0.574598 -0.489004 -0.451163 -0.446180 -0.416262 -0.396549 -0.385596 -0.374192 -0.365771 -0.359409 -0.356667 -0.344323 -0.330850 -0.327594 -0.326072 -0.315333 -0.287790 -0.249374 -0.214815 -0.207550 -0.160228 0.061068 0.067780 0.090217 0.103893 0.105125 0.112202 0.120361 0.132856 0.140458 0.143444 0.154156 0.162218 0.168653 0.170568 0.176570 0.180814 0.192044 0.201979 0.209915 0.218103 0.226318 0.234101 0.242973 0.255403 0.265918 0.277421 0.296232 0.300554 0.322078 0.327069 0.338628 0.355857 0.361530 0.375110 0.388171 0.398770 0.412205 0.413117 0.490506 0.519322 0.546706 0.656478 0.678777 0.708627 0.730855 0.748280 0.774679 0.858850 0.887558 0.913108 0.924622 0.932919 0.951554 0.961308 1.020399 1.046819 1.059627 1.068762 1.087531 1.109427 1.115831 1.136225 1.147815 1.170382 1.171988 1.186035 1.202449 1.215630 1.248427 1.317779 1.354476 1.469564 1.725653 1.805798 22.434632 22.535397 22.557614 22.596271 22.606612 22.637420 31.547110 41.562140 41.585536 29.117052 29.117268 22.048695 15.964522 15.958568 15.958301 15.957654 15.957891 15.954923 2.297068 2.664580 1.902949 1.581108 1.448088 1.506544 1.580276 1.570497 1.741140 1.572398 1.289985 1.219495 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10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13241 0.85932 0.94385 0.91851 1.29345 1.00963 1.10455 0.47020 0.22306 0.34031 1.13238 0.85935 0.94227 0.91591 0.98217 1.26421 1.16923 0.19738 0.43047 0.40211 1.15929 0.83103 0.81986 0.73894 0.90107 1.01925 1.12260 0.07301 0.18892 0.30360 1.17470 0.81396 0.76879 0.39621 0.79431 0.74205 0.85641 -0.01838 0.01564 0.04114 1.17420 0.81429 0.72621 0.69117 0.93574 0.91881 0.87490 0.23387 0.21414 0.15937 1.17428 0.81437 0.73306 0.69271 0.93969 0.82764 0.91227 0.20986 0.12639 0.19565 1.17427 0.81435 0.73086 0.69876 0.87159 0.90582 0.90369 0.16355 0.18924 0.19911 1.17436 0.81427 0.74654 0.67397 0.96877 0.87126 0.79001 0.21299 0.16305 0.10686 1.17435 0.81433 0.74591 0.67917 0.72204 0.96135 0.95060 0.07751 0.20151 0.20769 0.50995 0.24925 0.50808 0.27015 0.50979 0.24646 0.51301 0.27464 0.50898 0.21695 0.51068 0.30597 0.51284 0.26448 0.51073 0.29337 0.51062 0.23389 0.51482 0.26935 0.51226 0.26046 0.51090 0.25010 0.51450 0.27090 0.51403 0.25699 0.51034 0.25590 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C H H H H H H H H H H H H H H H -0.295297 -0.295472 -0.157560 0.415164 -0.742698 -0.625925 -0.651257 -0.522079 -0.534472 0.240793 0.221763 0.243754 0.212345 0.274073 0.183348 0.222677 0.195897 0.255494 0.215826 0.227285 0.239002 0.214600 0.228980 0.233760 0.00000 -3.70136702e-02 1.72261024e-01 -1.46229300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0941 0.4378 -0.3717 0.5820 -50.8246 -55.3348 -58.1219 -1.3347 -0.9020 -2.9172 3.9359 -0.5744 -3.3615 -1.3347 -0.9020 -2.9172 -13.4333 -8.0066 7.2070 -4.4120 3.0568 6.7661 -1.2482 1.6199 6.4636 3.1243 -783.3981 -511.3826 -338.4619 -9.2663 2.7268 14.9218 -0.2563 -1.3860 10.2350 -216.7203 -183.6318 -145.8092 3.2344 -3.1914 0.5581 0 -442.2215392 7.228E-9 6.121E-5 2.9262086,-0.4270471,-2.4991615,-0.9923405,-0.6706469,-2.1688687 C01 [X(C6H15N1O2)] -0.0370137 0.172261 -0.1462293 @ -0.000028602 -0.000061562 0.000195218 -0.000049952 0.000012380 -0.000044274 0.000106826 -0.000084667 0.000045042 -0.000143517 0.000041429 -0.000134655 -0.000053302 -0.000032939 -0.000097827 -0.000008105 0.000088509 0.000124675 0.000011814 -0.000068658 0.000063691 -0.000037141 0.000003338 -0.000208903 0.000107444 0.000011074 0.000134226 -0.000000259 -0.000026422 0.000065486 0.000048243 0.000019361 0.000023610 0.000012418 0.000026922 0.000041182 0.000026684 -0.000014405 0.000008835 0.000003599 -0.000018256 -0.000023908 0.000041823 0.000011095 -0.000037142 -0.000004260 0.000044212 0.000001848 0.000034416 0.000032286 -0.000056747 -0.000038583 0.000002216 -0.000028007 -0.000002152 -0.000002415 -0.000016345 -0.000013616 0.000012364 0.000026242 0.000023227 0.000037564 0.000032293 -0.000003712 0.000031843 -0.000058747 -0.000002251 -0.000020411 -0.000001159 -0.000031039 -0.000044857 -0.000054634 118.0697 AuxInfo=1/0/N:5,6,7,8,9,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s3;s3;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000087835 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:5,6,7,8,9,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s3;s3;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1344.inp" -scrdir="/scratch/" chk=000087835-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 000087835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000076 0.148343 0.035367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.158150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.2414483182 120 276 120 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:5,6,7,8,9,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s3;s3;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412490 0.000000 2.405049 2.321808 0.000000 1.466233 1.468941 1.470972 0.000000 2.379616 2.499488 2.549853 1.543308 0.000000 3.754477 2.727841 1.474043 2.513792 3.281742 0.000000 2.910243 3.691480 1.474132 2.478367 3.061228 2.463857 0.000000 1.476297 2.908248 2.879103 2.471471 3.756435 4.151305 3.435189 0.000000 2.949560 1.467033 3.688123 2.475305 2.952786 4.136010 4.932712 3.526956 0.000000 2.594412 2.820514 3.489827 2.198394 1.102023 4.261793 4.041149 4.001602 2.697095 0.000000 3.353233 2.729216 2.844893 2.178802 1.103856 3.054343 3.468116 4.614206 3.228692 1.798666 0.000000 2.651536 3.442318 2.799662 2.180545 1.102295 3.677014 2.734755 4.047646 3.987678 1.778908 1.796514 0.000000 4.468183 3.650057 2.109008 3.422620 4.291627 1.105808 2.697521 4.603085 5.098229 5.298743 4.110282 4.542537 0.000000 3.963552 2.273976 2.111927 2.685417 3.558117 1.098542 3.403786 4.246607 3.596366 4.363590 3.257729 4.220598 1.791916 0.000000 4.317316 3.307973 2.173241 2.967034 3.195417 1.118163 2.792814 4.989119 4.554461 4.215348 2.663899 3.493081 1.794662 1.802819 0.000000 3.759718 4.412238 2.111983 3.390816 4.133205 2.728688 1.105559 3.928119 5.755601 5.124182 4.447614 3.829089 2.492057 3.705189 3.168718 0.000000 3.583266 4.215685 2.176110 2.963553 2.991804 2.772690 1.117267 4.387348 5.370124 4.020243 3.192712 2.436020 3.086752 3.788177 2.636453 1.793108 0.000000 2.457638 3.963506 2.118218 2.612532 3.161470 3.409894 1.102283 2.978578 5.015494 3.944777 3.861842 2.679949 3.703113 4.219724 3.791751 1.791637 1.799483 0.000000 2.056281 3.877996 3.863218 3.368059 4.432574 5.205135 4.163559 1.101554 4.238725 4.506877 5.401260 4.585561 5.630591 5.342929 5.998542 4.637488 5.075588 3.463090 0.000000 2.136111 2.587125 3.260836 2.753421 4.124386 4.265022 4.164377 1.105252 3.040925 4.276264 4.846490 4.659526 4.744861 4.074376 5.174477 4.618327 5.106069 3.913607 1.813278 0.000000 2.137177 3.311723 2.564666 2.762904 4.140751 3.778229 2.925314 1.104050 4.261114 4.630877 4.891783 4.302183 3.983936 4.030071 4.697688 3.140056 4.000503 2.584042 1.817212 1.794231 0.000000 3.572175 2.141468 4.150708 2.903435 2.802922 4.444030 5.310023 4.433057 1.107558 2.373817 2.834089 3.873502 5.496734 3.944445 4.597380 6.218433 5.530394 5.453471 5.113877 4.085919 5.144353 0.000000 3.808716 2.053343 4.363776 3.359619 4.002668 4.609777 5.718776 4.049552 1.101723 3.788018 4.157855 5.049405 5.473892 3.854522 5.121580 6.426646 6.234076 5.863513 4.760783 3.293727 4.736002 1.800327 0.000000 2.556084 2.132996 4.016535 2.667745 3.126491 4.784599 5.072937 3.107107 1.106496 2.645215 3.712930 4.003267 5.707156 4.404500 5.255949 5.934156 5.575419 4.911307 3.570688 2.714275 4.043412 1.807526 1.807855 0.000000 C6H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:5,6,7,8,9,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s3;s3;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9137388 1.3956956 1.1534829 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17625 LenC2= 3513 LenP2D= 12532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.23D-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= 119 119 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.016715499364 -442.079802973208 -0.063087473843 -442.214355696452 -0.134552723245 -442.218220339634 -0.003864643181 -442.221320512443 -0.003100172810 -442.221381639003 -0.000061126560 -442.221386234312 -0.000004595309 -442.221565579555 -0.000179345243 -442.221565782013 -0.000000202458 -442.221565774941 0.000000007072 -442.221565813150 -0.000000038209 -442.221565813718 -0.000000000568 -442.221565813809 -0.000000000091 -442.221565813816 -0.000000000007 -442.221565813813 0.000000000003 -442.221565814 15 4.400610144951e+02 -2.101676104244e+03 6.851520756169e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27426055. IVT= 63442 IEndB= 63442 NGot= 939524096 MDV= 913103225 LenX= 913103225 LenY= 913088384 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27429331. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.09D-15 1.33D-09 XBig12= 7.02D+01 2.13D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.09D-15 1.33D-09 XBig12= 6.32D+00 4.28D-01. 72 vectors produced by pass 2 Test12= 4.09D-15 1.33D-09 XBig12= 1.68D-02 1.28D-02. 72 vectors produced by pass 3 Test12= 4.09D-15 1.33D-09 XBig12= 2.20D-06 1.77D-04. 30 vectors produced by pass 4 Test12= 4.09D-15 1.33D-09 XBig12= 5.85D-11 7.41D-07. 3 vectors produced by pass 5 Test12= 4.09D-15 1.33D-09 XBig12= 1.92D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 321 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.367 0.393 80.382 0.405 -1.069 72.279 127.132 -0.107 122.254 -0.804 2.805 115.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT694.600S 2017-06-16T11:42:49.000+02:00 -18.75905 -18.75557 -13.98601 -10.01920 -9.93132 -9.91879 -9.90595 -9.90009 -9.88270 -0.96183 -0.89763 -0.82314 -0.67914 -0.63754 -0.61959 -0.60133 -0.57460 -0.48900 -0.45116 -0.44618 -0.41626 -0.39655 -0.38560 -0.37419 -0.36577 -0.35940 -0.35667 -0.34433 -0.33085 -0.32760 -0.32607 -0.31534 -0.28779 -0.24937 -0.21482 -0.20755 -0.16024 0.06106 0.06779 0.09022 0.10388 0.10512 0.11220 0.12036 0.13285 0.14045 0.14344 0.15415 0.16221 0.16866 0.17056 0.17656 0.18082 0.19204 0.20198 0.20991 0.21808 0.22631 0.23410 0.24297 0.25540 0.26590 0.27743 0.29623 0.30055 0.32207 0.32705 0.33860 0.35584 0.36153 0.37511 0.38817 0.39876 0.41220 0.41311 0.49048 0.51931 0.54666 0.65648 0.67875 0.70862 0.73084 0.74827 0.77468 0.85885 0.88756 0.91311 0.92462 0.93291 0.95156 0.96129 1.02039 1.04681 1.05962 1.06876 1.08753 1.10943 1.11583 1.13622 1.14781 1.17039 1.17198 1.18603 1.20244 1.21565 1.24842 1.31778 1.35448 1.46954 1.72564 1.80579 22.43463 22.53539 22.55761 22.59627 22.60661 22.63741 31.54710 41.56214 41.58554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C H H H H H H H H H H H H H H H -0.295332 -0.295460 -0.157504 0.415185 -0.742871 -0.626131 -0.651229 -0.522000 -0.534491 0.240826 0.221800 0.243797 0.212381 0.274141 0.183398 0.222678 0.195900 0.255484 0.215818 0.227271 0.238984 0.214603 0.228997 0.233757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.295332 -0.295460 -0.157504 0.415185 -0.036449 0.043789 0.022833 0.160073 0.142865 0.00000 -4.81630277e-02 -1.75350010e-01 1.39438556e-01 8.83665662e+01 3.93161580e-01 8.03817814e+01 4.04535674e-01 -1.06866274e+00 7.22788604e+01 -19.2989 -5.1306 -0.0002 0.0002 0.0009 11.3197 19.8879 83.4716 110.0314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2913 83.4383 110.0199 145.7867 163.8410 186.3809 195.9389 212.8006 228.3629 242.6744 277.9447 324.6416 363.2758 371.0782 395.7025 468.5899 525.2260 575.9554 664.7428 815.9612 828.0599 964.5249 981.8692 1006.4155 1045.3943 1086.8115 1100.2211 1110.6016 1116.9418 1118.5965 1130.0085 1149.9510 1156.7748 1174.5610 1231.4211 1292.7402 1375.7057 1411.5424 1412.8666 1426.4645 1434.3504 1442.1506 1449.3022 1461.3620 1468.2099 1471.2767 1479.9328 1481.9180 1488.9466 1494.0575 1498.7426 2870.4131 2882.5702 2960.2931 2983.3248 3004.2734 3019.8287 3023.7363 3049.2787 3076.8988 3096.0841 3102.4412 3105.9916 3108.0465 3114.5691 3128.7220 1.0520 2.7310 2.6531 1.5572 1.3569 1.5431 1.4831 1.3359 1.2661 1.8751 2.3015 2.9011 2.7487 3.4288 3.1393 3.8553 3.4675 4.2633 4.6051 2.6753 2.5651 2.7599 5.2982 6.8143 1.3916 1.4943 1.5270 1.5816 1.3192 1.5793 1.6882 1.5101 1.8684 1.9634 5.2687 2.8759 1.2391 1.1266 1.1294 1.1272 1.1518 1.0613 1.0533 1.0536 1.0504 1.0534 1.0487 1.0570 1.0494 1.0553 1.0637 1.0565 1.0564 1.0322 1.0292 1.0353 1.0769 1.0785 1.1022 1.1029 1.0978 1.1008 1.0999 1.0995 1.1037 1.0949 0.0001 0.0112 0.0189 0.0195 0.0215 0.0316 0.0335 0.0356 0.0389 0.0651 0.1048 0.1801 0.2137 0.2782 0.2896 0.4988 0.5636 0.8333 1.1989 1.0494 1.0363 1.5128 3.0094 4.0665 0.8960 1.0399 1.0890 1.1494 0.9696 1.1643 1.2701 1.1766 1.4730 1.5959 4.7072 2.8317 1.3817 1.3225 1.3283 1.3513 1.3962 1.3005 1.3035 1.3256 1.3340 1.3435 1.3532 1.3677 1.3708 1.3880 1.4077 5.1288 5.1717 5.3293 5.3969 5.5054 5.7861 5.8096 6.0381 6.1517 6.1999 6.2424 6.2515 6.2579 6.3083 6.3150 0.0264 1.0941 6.1181 2.2450 1.3185 4.8851 3.4782 1.8157 2.8908 7.1120 2.7156 7.9986 0.5125 9.8157 6.6061 8.6875 4.1789 6.3865 7.9965 48.8117 3.2610 71.7432 103.2951 46.0441 10.2779 37.9712 10.3466 32.7870 29.0491 55.0169 104.3094 23.9281 55.8694 38.0559 53.5336 36.0281 42.9177 12.9079 6.2947 6.7041 15.9219 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