Gaussian 09 GINC-KIMIK2076 CBGUSER 000061402 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,6,4,3,5,7,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:31OO1C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1s2s3;s3;s4;s4;s5;s5;s11;s12;s13s14;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26640.inp" -scrdir="/scratch/" chk=000061402.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 000061402 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 6 7 7 4 7 8 9 10 6 11 12 16 17 18 19 20 21 22 23 24 25 26 13 27 14 28 15 29 15 30 31 1.431 1.3595 1.2213 1.3511 1.4839 1.501 1.51 1.5095 1.5006 1.3904 1.3904 1.0973 1.0973 1.0957 1.0944 1.0938 1.0929 1.0948 1.0954 1.0954 1.0928 1.0955 1.3949 1.0864 1.3949 1.0866 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 4 4 7 3 3 9 6 6 11 1 1 1 5 5 16 1 1 2 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 5 5 13 5 5 14 11 11 15 12 12 15 13 13 14 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 7 8 8 9 10 10 11 12 12 5 16 17 16 17 17 2 3 3 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 15 29 29 15 30 30 14 31 31 115.2954 119.3438 125.7062 114.9181 124.7018 122.7235 112.5632 119.6678 119.6912 120.641 109.0487 109.7324 109.7081 110.2358 110.2227 107.8803 127.5097 108.237 124.2515 110.8403 110.2131 112.1746 108.0027 106.4604 108.9922 113.1081 110.1668 110.0941 108.0099 106.8378 108.4639 109.8795 114.4459 109.9013 107.1115 108.228 107.0533 119.6762 120.9323 119.3913 119.6771 120.926 119.3967 120.0054 120.0076 119.9869 120.0041 120.0006 119.9953 119.9961 120.004 119.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 7 7 7 6 6 7 7 8 8 4 4 8 8 4 4 4 7 7 7 3 3 3 10 10 10 3 3 3 9 9 9 11 11 11 12 12 12 6 6 12 12 6 6 11 11 5 5 27 27 5 5 28 28 11 11 29 29 12 12 30 30 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 7 7 4 4 4 4 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 16 17 2 3 9 10 9 10 1 2 1 2 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 26 1 16 17 1 16 17 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 179.9989 59.162 -59.1952 0.0103 -179.5226 -179.9992 -1.3231 -2.1665 176.5097 -90.4559 89.9924 91.4846 -88.0672 -151.5817 88.9093 -32.7293 26.3352 -93.1738 145.1876 -7.8007 113.1849 -127.2364 173.4053 -65.6091 53.9697 119.9992 -0.5356 -121.0112 -61.1793 178.2858 57.8102 -90.0127 30.5158 149.4969 89.9983 -149.4733 -30.4921 -179.9952 0.1441 -0.0062 -179.8669 179.9968 -0.155 0.0078 179.856 0.0015 -179.9555 179.8644 -0.0927 -0.0046 179.956 -179.8552 0.1054 0.0016 -179.9762 179.9586 -0.0192 0.0 179.9778 -179.9606 0.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6799 LenP2D= 22352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.00D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00050 0.00146 0.00151 0.00243 0.00505 0.01560 0.01632 0.01885 0.02141 0.02156 0.02160 0.02161 0.02171 0.02189 0.02204 0.02260 0.02400 0.03416 0.05550 0.05878 0.06201 0.06713 0.06869 0.06938 0.07271 0.07315 0.07412 0.10740 0.13691 0.15229 0.15641 0.15708 0.15867 0.15949 0.16001 0.16003 0.16033 0.16063 0.16093 0.16227 0.16317 0.16495 0.16708 0.19652 0.20778 0.21974 0.22010 0.23173 0.23289 0.23761 0.24900 0.25277 0.25906 0.29230 0.31289 0.32050 0.32406 0.33239 0.33533 0.33970 0.34006 0.34096 0.34192 0.34219 0.34283 0.34415 0.34461 0.34613 0.34924 0.35192 0.35237 0.35266 0.35271 0.35387 0.38283 0.40330 0.42344 0.42724 0.42797 0.46418 0.46852 0.48475 0.52848 0.62112 0.76653 0.82393 RFO step: Lambda=-4.71924498D-08. 1 2 3 0.00269827 0.00000352 0.00000000 0.00000175 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.83266 2.66040 2.38609 2.61147 2.81708 2.88844 2.87014 2.87514 2.85439 2.68173 2.67598 2.08889 2.08748 2.08006 2.08961 2.08912 2.07767 2.09462 2.09435 2.08679 2.08497 2.08649 2.66662 2.07193 2.67264 2.07297 2.67567 2.07084 2.67034 2.07055 2.07076 2.00914 2.17885 2.13067 1.97366 2.10405 2.20373 1.97540 2.10211 2.10404 2.07680 1.88194 1.87922 1.88965 1.97038 1.95555 1.88418 2.10785 2.00592 2.16940 1.91333 1.94865 1.94970 1.88582 1.88465 1.87937 1.99072 1.91767 1.91660 1.89004 1.89095 1.85252 1.94803 1.95203 1.92496 1.83793 1.89672 1.90131 2.10347 2.08325 2.09644 2.10532 2.08695 2.09091 2.09685 2.09289 2.09343 2.09482 2.09265 2.09571 2.08907 2.09697 2.09715 2.87614 0.74516 -1.28781 -0.00027 -3.13685 3.14108 -0.00373 -0.00577 3.13261 -0.05238 3.09442 3.09406 -0.04233 -3.12430 1.06973 -1.03593 0.01260 -2.07655 2.10097 -0.02635 2.09937 -2.15245 3.11807 -1.03940 0.99197 1.08545 -0.96865 -3.08746 -2.05916 2.16993 0.05112 -1.08563 0.98804 3.11984 2.07977 -2.12974 0.00205 -3.12079 0.02731 -0.00264 -3.13772 3.11410 -0.02905 -0.00402 3.13601 0.00682 -3.14037 -3.14133 -0.00534 0.00651 -3.13913 -3.13352 0.00402 -0.00431 3.13702 -3.14031 0.00102 -0.00231 3.13955 -3.13984 0.00201 0.00001 0.00002 -0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00003 -0.00006 0.00000 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00013 -0.00003 0.00004 -0.00010 0.00001 -0.00004 0.00003 0.00003 0.00003 -0.00008 0.00000 -0.00001 0.00000 -0.00006 0.00001 -0.00004 -0.00002 0.00001 -0.00010 0.00006 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00006 0.00006 0.00004 -0.00010 -0.00009 0.00008 0.00002 -0.00005 0.00004 0.00006 -0.00008 0.00007 -0.00004 -0.00010 0.00006 0.00004 0.00000 -0.00001 0.00001 0.00004 -0.00008 0.00004 0.00005 -0.00006 0.00002 0.00002 0.00000 -0.00005 0.00020 -0.00017 0.00000 0.00000 0.00019 -0.00021 -0.00001 -0.00004 0.00005 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00101 0.00111 0.00110 0.00017 -0.00006 0.00025 0.00012 0.00024 0.00011 0.00120 0.00097 0.00120 0.00097 -0.00103 -0.00107 -0.00113 -0.00103 -0.00108 -0.00113 0.00205 0.00207 0.00199 0.00217 0.00218 0.00211 -0.00227 -0.00229 -0.00190 -0.00239 -0.00241 -0.00202 -0.00029 -0.00032 -0.00038 -0.00036 -0.00038 -0.00044 -0.00010 -0.00008 -0.00004 -0.00002 0.00012 0.00012 0.00006 0.00006 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00004 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00010 -0.00001 0.00002 0.00000 0.00007 0.00002 0.00001 -0.00004 -0.00004 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00009 0.00006 -0.00003 -0.00003 0.00001 0.00003 -0.00005 -0.00004 0.00006 -0.00001 -0.00005 -0.00003 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00008 -0.00007 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00003 -0.00008 -0.00001 -0.00003 0.00003 -0.00001 0.00010 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00105 0.00108 0.00106 0.00021 0.00033 0.00006 -0.00003 -0.00002 -0.00011 -0.00025 -0.00012 -0.00018 -0.00004 0.00021 0.00022 0.00025 0.00014 0.00015 0.00018 -0.00083 -0.00078 -0.00083 -0.00075 -0.00070 -0.00075 0.00027 0.00029 0.00018 0.00018 0.00021 0.00010 -0.00187 -0.00193 -0.00187 -0.00195 -0.00202 -0.00196 -0.00012 -0.00018 -0.00003 -0.00010 0.00008 0.00009 0.00000 0.00001 0.00003 0.00002 0.00009 0.00008 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00006 0.00013 -0.00001 0.00004 -0.00003 0.00003 -0.00004 -0.00001 -0.00001 0.00006 -0.00007 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00002 0.00001 -0.00008 0.00006 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00014 0.00012 -0.00003 -0.00008 0.00008 0.00007 -0.00015 -0.00013 0.00013 0.00001 -0.00010 0.00001 0.00007 -0.00006 0.00010 -0.00002 -0.00011 0.00014 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00006 -0.00007 0.00000 0.00006 0.00001 -0.00007 0.00012 -0.00018 -0.00003 0.00003 0.00018 -0.00011 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00206 0.00219 0.00217 0.00037 0.00028 0.00031 0.00009 0.00022 0.00000 0.00095 0.00085 0.00103 0.00093 -0.00082 -0.00085 -0.00088 -0.00089 -0.00093 -0.00096 0.00122 0.00129 0.00116 0.00141 0.00148 0.00135 -0.00200 -0.00200 -0.00171 -0.00221 -0.00220 -0.00192 -0.00216 -0.00225 -0.00224 -0.00231 -0.00240 -0.00239 -0.00022 -0.00026 -0.00007 -0.00012 0.00020 0.00021 0.00005 0.00006 0.00003 0.00000 0.00007 0.00005 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00006 0.00003 -0.00005 -0.00001 -0.00007 -0.00004 2.83272 2.66053 2.38608 2.61150 2.81705 2.88847 2.87010 2.87513 2.85438 2.68179 2.67592 2.08888 2.08746 2.08005 2.08957 2.08912 2.07764 2.09464 2.09435 2.08671 2.08502 2.08649 2.66658 2.07193 2.67268 2.07296 2.67570 2.07084 2.67030 2.07054 2.07076 2.00899 2.17897 2.13063 1.97358 2.10413 2.20380 1.97525 2.10197 2.10417 2.07680 1.88184 1.87923 1.88973 1.97032 1.95565 1.88416 2.10773 2.00606 2.16938 1.91334 1.94864 1.94969 1.88585 1.88460 1.87940 1.99079 1.91760 1.91660 1.89010 1.89096 1.85245 1.94815 1.95185 1.92493 1.83796 1.89690 1.90120 2.10348 2.08324 2.09644 2.10532 2.08699 2.09088 2.09683 2.09293 2.09341 2.09482 2.09263 2.09573 2.08909 2.09694 2.09716 2.87821 0.74734 -1.28564 0.00011 -3.13658 3.14139 -0.00364 -0.00554 3.13261 -0.05143 3.09527 3.09509 -0.04140 -3.12511 1.06888 -1.03681 0.01171 -2.07748 2.10001 -0.02512 2.10066 -2.15129 3.11948 -1.03792 0.99332 1.08345 -0.97065 -3.08917 -2.06136 2.16772 0.04920 -1.08779 0.98579 3.11759 2.07746 -2.13214 -0.00034 -3.12100 0.02705 -0.00271 -3.13784 3.11430 -0.02884 -0.00397 3.13608 0.00684 -3.14037 -3.14126 -0.00529 0.00651 -3.13911 -3.13353 0.00403 -0.00428 3.13702 -3.14025 0.00105 -0.00235 3.13953 -3.13991 0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000016 0.009191 0.002699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.830850e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 6 7 7 4 7 8 9 10 6 11 12 16 17 18 19 20 21 22 23 24 25 26 13 27 14 28 15 29 15 30 31 1.499 1.4078 1.2627 1.3819 1.4907 1.5285 1.5188 1.5215 1.5105 1.4191 1.4161 1.1054 1.1046 1.1007 1.1058 1.1055 1.0995 1.1084 1.1083 1.1043 1.1033 1.1041 1.4111 1.0964 1.4143 1.097 1.4159 1.0958 1.4131 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 4 4 7 3 3 9 6 6 11 1 1 1 5 5 16 1 1 2 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 5 5 13 5 5 14 11 11 15 12 12 15 13 13 14 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 7 8 8 9 10 10 11 12 12 5 16 17 16 17 17 2 3 3 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 15 29 29 15 30 30 14 31 31 115.115 124.8387 122.0783 113.0825 120.5533 126.2645 113.182 120.4419 120.5525 118.9918 107.8275 107.6713 108.2692 112.8943 112.0446 107.9554 120.7708 114.9308 124.2977 109.6256 111.6495 111.7096 108.0496 107.9828 107.68 114.0601 109.8744 109.813 108.2912 108.3435 106.1417 111.6137 111.8433 110.2923 105.3056 108.6742 108.9373 120.5201 119.3617 120.1171 120.6262 119.5734 119.8003 120.1407 119.914 119.9445 120.0243 119.8998 120.0755 119.6951 120.1473 120.1576 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 7 6 6 7 7 8 8 4 4 8 8 4 4 4 7 7 7 3 3 3 10 10 10 3 3 3 9 9 9 11 11 11 12 12 12 6 6 12 12 6 6 11 11 5 5 27 27 5 5 28 28 11 11 29 29 12 12 30 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 7 7 4 4 4 4 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 16 17 2 3 9 10 9 10 1 2 1 2 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 26 1 16 17 1 16 17 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 164.7909 42.6943 -73.786 -0.0153 -179.7285 179.9708 -0.2135 -0.3304 179.4853 -3.0009 177.2974 177.2765 -2.4252 -179.0091 61.2912 -59.3547 0.7222 -118.9775 120.3766 -1.5095 120.2852 -123.3261 178.6522 -59.5532 56.8355 62.1917 -55.4998 -176.8983 -117.9809 124.3276 2.929 -62.202 56.6104 178.7534 119.1623 -122.0253 0.1177 -178.8079 1.565 -0.1511 -179.7782 178.4247 -1.6644 -0.2305 179.6803 0.3905 -179.9301 -179.9852 -0.3058 0.3731 -179.8591 -179.5375 0.2303 -0.247 179.738 -179.9263 0.0587 -0.1322 179.8828 -179.8996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,6,4,3,5,7,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:31OO1C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1s2s3;s3;s4;s4;s5;s5;s11;s12;s13s14;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315559 0.000000 2.304960 2.394490 0.000000 3.113020 3.230167 1.351101 0.000000 2.387732 4.209382 4.676791 5.347604 0.000000 1.431029 2.733992 3.638396 4.418736 1.500578 0.000000 1.359496 1.221311 1.483899 2.447942 3.642510 2.357673 0.000000 3.173588 3.261889 1.500953 2.538792 5.376975 4.447017 2.516268 0.000000 4.476419 4.643922 2.535497 1.510048 6.645173 5.843486 3.880416 3.087213 0.000000 3.402736 3.433473 2.511811 1.509521 5.309688 4.410008 2.894556 3.930489 2.511605 0.000000 3.216138 5.038238 5.363913 6.207246 1.390416 2.500087 4.446383 5.722024 7.405092 6.419545 0.000000 3.216277 5.038514 5.369346 5.737832 1.390369 2.500342 4.446629 6.276811 6.971640 5.397627 2.415970 0.000000 4.438381 6.392647 6.538942 7.274827 2.408201 3.781915 5.735522 6.869749 8.372758 7.436410 1.394888 2.789679 0.000000 4.438473 6.392863 6.543387 6.878665 2.408173 3.782085 5.735705 7.338233 7.991965 6.574536 2.789675 1.394891 2.415833 0.000000 4.937383 6.971992 7.055506 7.570769 2.780785 4.281363 6.281757 7.599179 8.638372 7.503849 2.415988 2.416027 1.394779 1.394839 0.000000 2.076589 2.702662 3.986794 4.983613 2.143557 1.097294 2.636637 4.528915 6.402174 5.147475 2.640603 3.355580 4.010434 4.513371 4.773119 0.000000 2.076293 2.702685 3.991750 4.551390 2.143398 1.097301 2.636508 5.039410 6.033824 4.198254 3.355379 2.640695 4.513252 4.010541 4.773137 1.774117 0.000000 3.333690 3.023648 2.150253 3.377444 5.402019 4.367042 2.592227 1.095698 4.087252 4.622750 5.631566 6.469852 6.860917 7.564118 7.734520 4.181746 4.993302 0.000000 3.253295 3.991987 2.141422 3.054789 5.177390 4.530133 3.047997 1.094401 3.447143 4.431186 5.336847 6.068561 6.346814 6.973293 7.096086 4.668205 5.283628 1.771858 0.000000 4.188797 3.992195 2.165304 2.768128 6.442303 5.485420 3.394379 1.093799 2.821058 4.237421 6.807495 7.284979 7.931656 8.345026 8.634807 5.571919 5.998596 1.753889 1.781361 0.000000 4.752847 5.003717 2.714022 2.184031 6.929614 6.172802 4.187860 2.689611 1.092873 3.475435 7.506383 7.397801 8.457188 8.360947 8.848957 6.620484 6.529728 3.722343 2.901240 2.201278 0.000000 5.253145 4.994428 3.201051 2.149127 7.484072 6.557919 4.458555 3.745167 1.094806 2.810818 8.312698 7.796853 9.335474 8.879256 9.592788 7.070895 6.624968 4.624084 4.296658 3.276701 1.769981 0.000000 4.841898 5.375163 3.275205 2.148644 6.782170 6.178930 4.505039 3.909745 1.095382 2.719108 7.566777 6.917379 8.395554 7.815340 8.508669 6.873626 6.350965 4.961587 4.038135 3.752296 1.757200 1.777096 0.000000 3.785728 4.332145 3.216924 2.145478 5.380763 4.759001 3.632801 4.562617 2.771150 1.095393 6.500809 5.231222 7.354064 6.260037 7.248908 5.640410 4.568715 5.365085 4.847331 4.886054 3.746740 3.204574 2.525581 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85920 0.95600 0.87350 0.99995 1.23694 1.20663 0.11570 0.43069 0.39478 1.13249 0.85917 0.97561 0.84476 1.29137 1.03398 1.07168 0.42835 0.31231 0.25429 1.17429 0.81390 0.74985 0.39528 0.85757 0.90188 0.85757 0.10006 -0.02642 0.02967 1.17442 0.81402 0.75343 0.38006 0.82752 0.88445 0.84995 0.07160 -0.00895 -0.02986 1.17432 0.81392 0.75786 0.35771 0.87675 0.90141 0.84208 -0.07405 -0.15645 0.01057 1.17427 0.81411 0.74258 0.68146 0.79498 0.96330 0.88803 0.03536 0.19865 0.13893 1.17452 0.81373 0.80507 0.27459 0.85126 0.77749 0.86110 0.08131 0.17379 0.11016 1.17416 0.81427 0.72603 0.71663 0.93552 0.91159 0.90205 0.22942 0.22131 0.18606 1.17417 0.81427 0.72527 0.71166 0.90547 0.92422 0.91593 0.18598 0.23422 0.19834 1.17417 0.81425 0.72571 0.71999 0.92941 0.91740 0.89886 0.22042 0.21655 0.16813 1.17436 0.81401 0.75476 0.53133 0.88597 0.91520 0.83322 0.11052 0.22127 0.16374 1.17436 0.81401 0.75477 0.53123 0.88899 0.89998 0.84535 0.14077 0.11972 0.23446 1.17438 0.81411 0.75681 0.50189 0.88541 0.89999 0.83991 0.09369 0.05895 0.20649 1.17438 0.81411 0.75683 0.50182 0.88128 0.91342 0.83060 0.05974 0.17084 0.12868 1.17439 0.81414 0.75702 0.51267 0.89663 0.89476 0.83241 0.17194 0.03768 0.14621 0.51658 0.25687 0.51669 0.25865 0.51378 0.24584 0.51119 0.24653 0.51350 0.25298 0.51649 0.24536 0.51212 0.25803 0.51210 0.26050 0.51279 0.26384 0.51766 0.23680 0.51198 0.26379 0.52019 0.23847 0.52013 0.23977 0.52052 0.24618 0.52054 0.24625 0.52024 0.24410 -1.0820 1.4134 1.4399 2.2895 -81.2355 -85.3403 -90.6887 4.0766 3.3285 -7.4442 4.5194 0.4146 -4.9339 4.0766 3.3285 -7.4442 -33.2060 -3.7110 -0.8918 -21.5319 25.3756 36.1507 -14.5589 2.8089 4.4869 -4.4000 -4434.1653 -779.9352 -599.1687 -55.1666 -111.6776 -33.2625 2.9088 -11.7297 3.1038 -870.8307 -872.0765 -243.6176 -43.6328 9.5074 12.5702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,6,4,3,5,7,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:31OO1C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1s2s3;s3;s4;s4;s5;s5;s11;s12;s13s14;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322750 0.000000 2.444088 2.436790 0.000000 2.877835 3.699790 1.381929 0.000000 2.432047 4.161076 4.857955 5.087380 0.000000 1.498979 2.703785 3.805388 4.375602 1.510480 0.000000 1.407825 1.262666 1.490736 2.546713 3.711931 2.453627 0.000000 3.793935 2.825382 1.528496 2.547467 6.183047 4.970973 2.518979 0.000000 4.396036 4.956164 2.520003 1.518812 6.569513 5.893270 3.929640 2.965787 0.000000 2.713036 4.395411 2.590742 1.521460 4.368692 4.090781 3.133508 3.991285 2.537902 0.000000 3.021977 4.809616 5.180381 5.244881 1.419112 2.543135 4.242604 6.514376 6.625148 4.435034 0.000000 3.528638 5.218017 5.947593 6.087520 1.416070 2.541923 4.817135 7.295109 7.543581 5.209775 2.442773 0.000000 4.333107 6.216417 6.452217 6.335077 2.457449 3.841217 5.609173 7.831842 7.626078 5.311164 1.411115 2.822177 0.000000 4.706101 6.541362 7.089424 7.056098 2.458870 3.843632 6.060653 8.498325 8.444196 5.981467 2.824495 1.414301 2.446204 0.000000 5.033641 6.967216 7.309208 7.166147 2.842772 4.353037 6.395099 8.736519 8.482787 6.027340 2.450006 2.448886 1.415905 1.413083 0.000000 2.115372 2.423141 4.016835 4.812677 2.191475 1.105394 2.583717 4.950020 6.291019 4.770004 2.869783 3.304320 4.206091 4.515658 4.879647 0.000000 2.122576 2.851964 4.177872 4.818792 2.180435 1.104645 2.818827 5.235893 6.310080 4.598559 3.470058 2.652134 4.636995 4.063780 4.876523 1.787454 0.000000 3.907699 2.281485 2.162880 3.435350 6.165067 4.813427 2.505141 1.100718 4.048252 4.753342 6.596088 7.273654 7.974547 8.548578 8.858515 4.608202 4.991091 0.000000 4.448593 3.588675 2.192289 2.898627 6.762484 5.652342 3.264602 1.105771 2.965348 4.357866 6.883461 7.970171 8.156571 9.098532 9.183217 5.535613 6.068734 1.785651 0.000000 4.480376 3.581587 2.192845 2.887219 6.904714 5.684787 3.274155 1.105515 2.944885 4.345342 7.342863 7.901248 8.635845 9.121714 9.451333 5.784741 5.794877 1.784687 1.785332 0.000000 4.931609 4.986062 2.676179 2.208437 7.240428 6.391429 4.166852 2.500672 1.099458 3.515073 7.337200 8.275345 8.427941 9.263804 9.334190 6.651160 6.764258 3.592254 2.315416 2.314024 0.000000 4.905789 5.611758 3.241032 2.163339 6.998806 6.381634 4.564485 3.719397 1.108425 2.790697 7.162209 7.813157 8.090123 8.679985 8.807367 6.918650 6.671419 4.775823 3.888153 3.427881 1.789515 0.000000 4.880783 5.646167 3.257458 2.162446 6.855726 6.360920 4.576690 3.754569 1.108281 2.768537 6.684563 7.874522 7.562624 8.640519 8.501361 6.729614 6.919431 4.817072 3.494861 3.894780 1.789987 1.771988 0.000000 2.500840 4.399784 2.960878 2.184494 3.770969 3.721863 3.181462 4.399238 3.275595 1.104283 3.553273 4.745439 4.390142 5.408461 5.257682 4.315921 4.450752 5.044081 4.647418 4.973894 4.184728 3.737076 3.257827 0.000000 2.445600 4.301634 2.925212 2.186617 3.908355 3.650799 3.104657 4.374539 3.318269 1.103316 4.278818 4.527281 5.144402 5.360888 5.633939 4.511882 3.953901 4.997038 4.962927 4.639003 4.229373 3.346833 3.749699 1.754984 0.000000 3.803568 5.463079 3.467951 2.167747 5.260226 5.137827 4.204913 4.709620 2.528859 1.104125 5.211831 5.987237 5.894526 6.598685 6.557748 5.847132 5.624417 5.591551 4.953862 4.917194 3.622024 2.498430 2.498860 1.794246 1.796410 0.000000 2.891795 4.447462 4.692208 4.809654 2.177573 2.744171 3.873780 5.928231 6.125304 4.206336 1.096416 3.435143 2.178535 3.920909 3.444146 2.794102 3.819438 6.024921 6.157139 6.841835 6.758971 6.798999 6.108910 3.233446 4.305179 5.007991 0.000000 3.780300 5.206705 6.101858 6.335312 2.177589 2.747440 4.929388 7.373022 7.789781 5.567022 3.437590 1.096967 3.919128 2.178452 3.441302 3.551180 2.391764 7.284535 8.164265 7.873855 8.471043 7.973810 8.254533 5.296551 4.737116 6.365973 4.341741 0.000000 5.050531 6.880604 6.951693 6.752470 3.448526 4.717554 6.240063 8.291424 7.931408 5.735767 2.175879 3.918017 1.095842 3.439592 2.180519 4.959582 5.603603 8.485234 8.482390 9.140610 8.733752 8.451438 7.719359 4.721332 5.749981 6.212503 2.507764 5.014968 0.000000 5.609712 7.394001 7.975626 7.918537 3.448824 4.718898 6.947075 9.382452 9.284911 6.805010 3.920175 2.178465 3.440781 1.095686 2.179257 5.420109 4.744902 9.423298 10.038692 9.940606 10.123733 9.430754 9.516670 6.323702 6.087936 7.360876 5.016586 2.505657 4.347221 0.000000 6.094431 8.055715 8.321063 8.092819 3.938572 5.448807 7.461094 9.763713 9.347831 6.877347 3.443012 3.442850 2.182662 2.180231 1.095800 5.954096 5.952442 9.919062 10.174858 10.473972 10.238482 9.639234 9.291786 6.094049 6.512430 7.296516 4.349699 4.347222 2.513245 2.512685 0.000000 1.1867724 0.2821453 0.2477395 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6806 LenP2D= 22377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.07D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -654.204038811361 -654.238339940050 -0.034301128689 -654.410420679105 -0.172080739054 -653.776659281238 0.633761397867 -654.481424792332 -0.704765511094 -654.537276853928 -0.055852061596 -654.539611880484 -0.002335026556 -654.539696509399 -0.000084628915 -654.539728334904 -0.000031825505 -654.539730264359 -0.000001929455 -654.539730296932 -0.000000032572 -654.539730506572 -0.000000209641 -654.539730634614 -0.000000128042 -654.539730653400 -0.000000018786 -654.539730654181 -0.000000000781 -654.539730654312 -0.000000000132 -654.539730654317 -0.000000000005 -654.539730654 17 6.522108655770e+02 -3.403490287301e+03 1.157548911451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.25688122e-01 5.56073158e-01 5.66517546e-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 25 26 27 28 29 30 31 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004637157 0.009534467 0.014439779 -0.003540413 -0.028716474 -0.041757494 0.009571670 0.000904993 0.002885779 0.004377820 0.008925563 -0.003417682 0.020727053 -0.008462769 -0.008898064 -0.029786124 -0.007984215 -0.017226760 0.026299596 0.021260803 0.034807122 0.000992200 -0.003383460 0.002183262 -0.003473242 -0.007645293 0.003463707 -0.003673452 -0.000811523 0.000745038 -0.004822744 -0.008668449 0.008032143 -0.002182180 0.011452820 -0.005172361 -0.005916626 -0.007212845 0.008705808 -0.003440046 0.011634102 -0.003652175 -0.010876054 0.004700997 0.005000608 0.002074360 -0.006054639 -0.001599835 0.002980619 0.000665497 -0.005891745 -0.002009698 -0.005644971 -0.000977026 -0.003656096 -0.000866357 0.008095351 0.005264141 0.001710520 0.003153595 0.001418698 -0.003908265 0.005070738 0.007434703 0.002863833 -0.003195930 -0.000483360 0.007682514 0.000219352 -0.001045854 0.008269602 0.001067089 -0.004270957 -0.004477094 -0.003405852 0.006195762 0.003204611 -0.003711777 0.003643647 -0.005865299 0.000586014 0.004609426 0.002159988 -0.004541450 -0.003571613 -0.003518451 0.004298282 -0.002418402 0.005914060 -0.001785236 -0.005785679 0.002335732 0.002479719 0.041757494 0.009867949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.559319097555 -654.559731485646 -0.000412388091 -654.559731447989 0.000000037657 -654.559731566069 -0.000000118080 -654.559800051642 -0.000068485573 -654.559799568146 0.000000483496 -654.559800310806 -0.000000742661 -654.559800382620 -0.000000071813 -654.559800406418 -0.000000023798 -654.559800408318 -0.000000001900 -654.559800408423 -0.000000000105 -654.559800408455 -0.000000000033 -654.559800408460 -0.000000000005 -654.559800408 13 6.511915377039e+02 -3.389685743359e+03 1.151452300965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795344 -18.745220 -10.015229 -9.953377 -9.929867 -9.920397 -9.915696 -9.911548 -9.911386 -9.911154 -9.911017 -9.909699 -9.896398 -9.885423 -9.881424 -0.993109 -0.913562 -0.782489 -0.751400 -0.706739 -0.678930 -0.673705 -0.638951 -0.621912 -0.584587 -0.551738 -0.539185 -0.518238 -0.479411 -0.464793 -0.430134 -0.427766 -0.415607 -0.399287 -0.397743 -0.383835 -0.377141 -0.377010 -0.372467 -0.359091 -0.346272 -0.344537 -0.336512 -0.334110 -0.326069 -0.321628 -0.312200 -0.303688 -0.300986 -0.283624 -0.248903 -0.231318 -0.229903 -0.213539 -0.210558 -0.071898 -0.048704 -0.041728 0.036648 0.058437 0.089715 0.092439 0.094752 0.103890 0.113000 0.122305 0.125886 0.128375 0.136197 0.137820 0.147253 0.148164 0.153971 0.158922 0.163702 0.177813 0.182931 0.186618 0.189399 0.190260 0.211792 0.220095 0.224910 0.231928 0.236367 0.248937 0.255581 0.264053 0.277925 0.279684 0.283115 0.294232 0.296449 0.308662 0.315192 0.317158 0.327869 0.338285 0.339274 0.351938 0.353302 0.357675 0.364903 0.372215 0.378989 0.397150 0.399307 0.407919 0.413552 0.420546 0.422906 0.433785 0.454432 0.467087 0.472493 0.475796 0.496963 0.509781 0.514506 0.526191 0.535141 0.544966 0.563944 0.603119 0.607910 0.621323 0.640312 0.655007 0.675309 0.706039 0.740337 0.755732 0.779229 0.813452 0.851101 0.875729 0.891864 0.899861 0.902633 0.915819 0.928469 0.950810 0.959900 0.980974 1.003869 1.024037 1.034313 1.044615 1.090292 1.102089 1.105462 1.112717 1.129983 1.143539 1.149919 1.154563 1.166862 1.211643 1.235426 1.264291 1.320112 1.325722 1.359112 1.401649 1.485757 1.682148 1.779010 22.306669 22.350718 22.519212 22.548807 22.580767 22.597785 22.618759 22.639757 22.649702 22.651310 22.673641 22.741506 22.771843 41.523045 41.570661 29.115654 29.117169 15.956287 15.957840 15.957616 15.955064 15.955874 15.956106 15.954700 15.956291 15.956161 15.954893 15.955547 15.955350 15.955863 2.468207 2.798029 1.504421 1.488540 1.607808 1.605750 1.475639 1.511996 1.499007 1.510975 1.440095 1.606980 1.567184 1.623376 1.062220 1.238174 1.202319 1.443398 1.497143 1.193920 1.204661 1.240263 1.580883 1.526222 1.050231 1.277913 1.050547 1.235279 1.283261 1.168947 1.279477 1.411228 1.377726 1.493428 1.954104 2.213873 1.269945 1.403687 1.980962 1.587533 1.850227 1.491080 1.395649 1.920913 2.047792 1.249875 1.150754 1.367201 1.221860 1.372915 1.069286 1.115222 1.134373 0.983918 1.134134 1.362050 0.965095 1.412548 1.349978 1.480422 1.345918 1.545004 1.036712 1.577341 1.004181 1.103742 1.039000 1.265948 1.406055 1.491477 1.577746 1.282922 1.352611 1.347565 1.205658 1.283242 1.699590 1.296478 1.487479 1.503302 1.556292 1.486021 1.587571 1.421853 1.718956 2.269926 1.936756 1.774689 2.240880 1.456535 1.526151 1.728891 1.949921 2.041533 1.944570 1.757164 2.235498 2.196841 1.897359 1.843470 1.935291 1.989902 2.505014 2.441063 1.831008 1.991499 1.838259 3.136204 2.106240 2.104938 2.910725 2.431334 2.019432 2.179861 2.797313 2.651759 2.259066 2.382306 2.433356 2.784376 2.843284 3.047792 2.972915 2.942624 2.977768 2.995012 2.937733 2.997359 2.986312 2.888914 2.552020 3.014659 2.821923 2.688651 2.844083 2.768581 2.612718 2.660871 2.736005 2.690135 2.604698 2.623447 2.872755 2.648234 2.921704 2.731587 2.737680 2.742936 3.014558 2.906600 5.053612 5.368525 57.408280 57.412486 57.409915 57.406218 57.403012 57.400073 57.386009 57.395485 57.392841 57.387648 57.395794 57.394725 57.381262 105.849618 105.840172 6.511915377039D+02 PT8744.300S Sat Jun 3 10:27:44 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 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.205772 -0.204002 0.146355 0.283337 0.495889 -0.431675 0.076995 -0.817038 -0.789544 -0.784893 -0.404385 -0.403634 -0.231627 -0.231702 -0.237835 0.226550 0.224658 0.240381 0.242284 0.233522 0.238147 0.229857 0.227403 0.223372 0.245534 0.224228 0.241334 0.240096 0.233301 0.233211 0.235653 0.00000 -9.92040 -9.91570 -9.91155 -9.91139 -9.91115 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85922 0.95234 0.90647 0.98455 1.18940 1.23140 0.19227 0.39161 0.44899 1.13252 0.85917 0.97325 0.86198 1.28442 1.04527 1.04707 0.45455 0.23935 0.37998 1.17438 0.81399 0.74531 0.46357 0.85653 0.90449 0.82234 0.02063 -0.08584 0.20602 1.17454 0.81394 0.76124 0.41695 0.87294 0.90816 0.73133 -0.07312 -0.08837 0.15126 1.17438 0.81400 0.75660 0.39550 0.85960 0.81019 0.91938 -0.03726 0.08354 -0.25529 1.17439 0.81408 0.74349 0.68656 0.74462 0.91519 0.93708 0.04893 0.13097 0.22227 1.17464 0.81378 0.80297 0.27296 0.84179 0.83473 0.76478 0.04834 0.10171 0.15939 1.17418 0.81430 0.72046 0.73466 0.88675 0.92122 0.92266 0.18684 0.24109 0.22104 1.17421 0.81427 0.72446 0.73828 0.89288 0.92656 0.90917 0.17919 0.24899 0.21775 1.17420 0.81424 0.72562 0.72918 0.90629 0.88912 0.93447 0.14965 0.18394 0.24672 1.17440 0.81403 0.75319 0.55893 0.87001 0.81351 0.92490 0.14856 0.19451 0.11769 1.17441 0.81406 0.75355 0.55165 0.86886 0.80630 0.93243 0.13631 0.20054 0.19753 1.17442 0.81415 0.75635 0.51583 0.86125 0.80549 0.93662 0.06497 0.16051 0.13368 1.17442 0.81415 0.75600 0.51884 0.86768 0.80812 0.92706 0.12149 0.18655 0.04674 1.17443 0.81417 0.75639 0.52969 0.87662 0.81223 0.91110 0.17223 0.20949 -0.02001 0.50780 0.24716 0.51392 0.25726 0.50570 0.21632 0.50904 0.26704 0.50918 0.26606 0.51385 0.22791 0.50577 0.25612 0.50600 0.25679 0.50461 0.24713 0.50436 0.24875 0.51292 0.27676 0.51487 0.24577 0.51597 0.24989 0.51596 0.25682 0.51593 0.25599 0.51575 0.25436 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 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.288683 -0.277558 0.078586 0.331125 0.479359 -0.417598 0.184913 -0.823212 -0.825770 -0.753422 -0.369712 -0.435629 -0.223268 -0.221048 -0.236334 0.245046 0.228827 0.277974 0.223926 0.224765 0.258231 0.238108 0.237214 0.248263 0.246889 0.210324 0.239363 0.234139 0.227213 0.228082 0.229887 0.00000 -1.20157715e-01 1.11485740e+00 3.55716361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3054 2.8337 0.9041 2.9901 -78.1025 -96.1650 -83.0331 2.7366 4.4575 -0.9982 7.6644 -10.3981 2.7337 2.7366 4.4575 -0.9982 -7.7113 20.5096 -11.7818 -18.0893 37.0925 9.0563 -23.0236 3.4090 6.8164 -1.2827 -4351.1733 -1022.4805 -513.1557 138.2584 -260.1572 333.2350 -104.7912 -283.7847 -85.3242 -896.1487 -803.9617 -252.2094 -36.4706 -81.7364 81.1859 0 -654.5598004 3.947E-9 1.08E-5 5.6982835,-7.7307516,2.0324681,2.0345885,3.3140485,-0.7421639 C01 [X(C13H16O2)] -0.1201577 1.1148574 0.3557164 @ -0.000034955 -0.000011493 -0.000010269 0.000002759 0.000006088 0.000007376 -0.000021971 -0.000020175 0.000005906 0.000004545 0.000008954 0.000018482 -0.000013281 0.000005206 -0.000030577 0.000002267 -0.000006177 0.000006218 0.000036799 -0.000007983 -0.000000473 0.000009075 -0.000008396 -0.000004375 -0.000006835 -0.000013702 -0.000006066 0.000008270 0.000030763 0.000010503 -0.000008586 0.000006423 0.000020436 0.000023206 -0.000018026 0.000010433 0.000013349 -0.000007493 0.000002923 -0.000012294 0.000006079 0.000010266 -0.000003076 0.000003267 -0.000018673 -0.000002158 0.000002992 0.000004053 -0.000002353 -0.000008139 0.000003148 0.000002839 0.000000164 0.000005226 -0.000005711 0.000002747 -0.000000990 -0.000006108 -0.000004669 0.000003545 -0.000008712 0.000009646 0.000000366 -0.000004631 0.000014023 -0.000006357 0.000002250 0.000008388 -0.000005006 0.000010372 -0.000000426 -0.000008350 0.000007250 -0.000000487 -0.000003812 0.000009924 0.000000744 -0.000005933 -0.000000741 0.000002904 -0.000000283 -0.000003224 -0.000001812 0.000000620 -0.000001753 0.000006006 -0.000003106 0.000001315 -0.000005911 -0.000003272 0.000002169 0.000000497 -0.000001959 188.13789999999995 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,6,4,3,5,7,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:31OO1C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1s2s3;s3;s4;s4;s5;s5;s11;s12;s13s14;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000061402 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,6,4,3,5,7,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:31OO1C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1s2s3;s3;s4;s4;s5;s5;s11;s12;s13s14;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28534.inp" -scrdir="/scratch/" chk=000061402-Freq.chk nprocshared=4 mem=3GB #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 000061402 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000185 0.000042 0.139039 0.031023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.395156e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.4820609265 182 424 182 55 55 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 31 31 31 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 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,6,4,3,5,7,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:31OO1C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1s2s3;s3;s4;s4;s5;s5;s11;s12;s13s14;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322751 0.000000 2.444088 2.436791 0.000000 2.877835 3.699790 1.381929 0.000000 2.432047 4.161076 4.857956 5.087381 0.000000 1.498979 2.703785 3.805388 4.375601 1.510480 0.000000 1.407826 1.262666 1.490736 2.546714 3.711931 2.453627 0.000000 3.793936 2.825382 1.528496 2.547467 6.183048 4.970973 2.518980 0.000000 4.396036 4.956165 2.520003 1.518813 6.569514 5.893270 3.929641 2.965787 0.000000 2.713036 4.395411 2.590742 1.521460 4.368692 4.090780 3.133508 3.991285 2.537903 0.000000 3.021977 4.809616 5.180381 5.244881 1.419112 2.543135 4.242604 6.514376 6.625148 4.435034 0.000000 3.528638 5.218017 5.947593 6.087520 1.416069 2.541923 4.817135 7.295109 7.543581 5.209774 2.442773 0.000000 4.333108 6.216417 6.452217 6.335078 2.457449 3.841217 5.609174 7.831842 7.626079 5.311164 1.411115 2.822177 0.000000 4.706101 6.541363 7.089425 7.056099 2.458871 3.843633 6.060654 8.498326 8.444197 5.981468 2.824496 1.414302 2.446204 0.000000 5.033641 6.967216 7.309208 7.166148 2.842772 4.353037 6.395099 8.736519 8.482787 6.027340 2.450006 2.448886 1.415905 1.413083 0.000000 2.115372 2.423142 4.016835 4.812677 2.191475 1.105394 2.583717 4.950021 6.291019 4.770004 2.869782 3.304319 4.206091 4.515658 4.879647 0.000000 2.122576 2.851964 4.177872 4.818792 2.180434 1.104645 2.818827 5.235893 6.310080 4.598558 3.470058 2.652134 4.636995 4.063781 4.876522 1.787454 0.000000 3.907699 2.281485 2.162880 3.435350 6.165067 4.813426 2.505141 1.100718 4.048252 4.753342 6.596087 7.273653 7.974547 8.548578 8.858515 4.608202 4.991091 0.000000 4.448593 3.588675 2.192289 2.898627 6.762484 5.652341 3.264602 1.105771 2.965348 4.357866 6.883460 7.970170 8.156571 9.098532 9.183217 5.535613 6.068733 1.785651 0.000000 4.480376 3.581587 2.192844 2.887219 6.904714 5.684787 3.274155 1.105515 2.944885 4.345343 7.342863 7.901248 8.635845 9.121715 9.451334 5.784741 5.794878 1.784687 1.785332 0.000000 4.931609 4.986062 2.676179 2.208436 7.240428 6.391429 4.166852 2.500671 1.099458 3.515073 7.337200 8.275344 8.427941 9.263804 9.334190 6.651160 6.764258 3.592254 2.315416 2.314024 0.000000 4.905788 5.611757 3.241031 2.163337 6.998805 6.381633 4.564484 3.719397 1.108425 2.790696 7.162208 7.813156 8.090123 8.679985 8.807367 6.918650 6.671418 4.775823 3.888153 3.427881 1.789515 0.000000 4.880783 5.646167 3.257458 2.162446 6.855726 6.360920 4.576690 3.754569 1.108281 2.768537 6.684562 7.874522 7.562624 8.640519 8.501361 6.729614 6.919431 4.817072 3.494861 3.894780 1.789987 1.771988 0.000000 2.500840 4.399783 2.960877 2.184494 3.770969 3.721862 3.181461 4.399238 3.275596 1.104283 3.553273 4.745438 4.390143 5.408461 5.257683 4.315921 4.450751 5.044081 4.647418 4.973894 4.184728 3.737075 3.257827 0.000000 2.445599 4.301634 2.925212 2.186617 3.908354 3.650798 3.104656 4.374539 3.318270 1.103316 4.278818 4.527280 5.144402 5.360888 5.633939 4.511881 3.953900 4.997038 4.962927 4.639003 4.229374 3.346833 3.749700 1.754984 0.000000 3.803568 5.463079 3.467950 2.167746 5.260225 5.137826 4.204912 4.709620 2.528859 1.104124 5.211830 5.987237 5.894526 6.598686 6.557748 5.847131 5.624417 5.591550 4.953862 4.917194 3.622024 2.498429 2.498860 1.794245 1.796411 0.000000 2.891796 4.447463 4.692209 4.809655 2.177574 2.744171 3.873781 5.928231 6.125305 4.206337 1.096416 3.435143 2.178535 3.920909 3.444146 2.794102 3.819438 6.024921 6.157139 6.841835 6.758972 6.798999 6.108910 3.233447 4.305179 5.007991 0.000000 3.780299 5.206704 6.101858 6.335312 2.177588 2.747439 4.929387 7.373022 7.789782 5.567021 3.437590 1.096967 3.919128 2.178452 3.441302 3.551179 2.391764 7.284534 8.164264 7.873854 8.471043 7.973809 8.254533 5.296550 4.737115 6.365973 4.341741 0.000000 5.050531 6.880604 6.951694 6.752471 3.448526 4.717554 6.240063 8.291424 7.931408 5.735767 2.175879 3.918017 1.095842 3.439592 2.180519 4.959581 5.603603 8.485234 8.482389 9.140610 8.733752 8.451437 7.719359 4.721332 5.749981 6.212503 2.507763 5.014968 0.000000 5.609712 7.394001 7.975627 7.918538 3.448824 4.718899 6.947076 9.382452 9.284912 6.805010 3.920176 2.178466 3.440782 1.095686 2.179257 5.420109 4.744901 9.423298 10.038692 9.940607 10.123733 9.430754 9.516671 6.323702 6.087935 7.360877 5.016586 2.505657 4.347221 0.000000 6.094431 8.055715 8.321064 8.092820 3.938572 5.448807 7.461094 9.763713 9.347832 6.877347 3.443012 3.442850 2.182663 2.180231 1.095800 5.954096 5.952442 9.919062 10.174858 10.473972 10.238482 9.639233 9.291786 6.094049 6.512430 7.296516 4.349699 4.347223 2.513246 2.512685 0.000000 C13H16O2 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 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,6,4,3,5,7,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:31OO1C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1s2s3;s3;s4;s4;s5;s5;s11;s12;s13s14;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1867722 0.2821453 0.2477395 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= 7503 NPrTT= 38038 LenC2= 6806 LenP2D= 22377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.07D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -654.243454257701 -654.235956052589 0.007498205112 -654.406161944985 -0.170205892396 -653.884481065029 0.521680879955 -654.522456719139 -0.637975654109 -654.554951306634 -0.032494587496 -654.559610793877 -0.004659487243 -654.559930615515 -0.000319821638 -654.559948289284 -0.000017673769 -654.559787064605 0.000161224679 -654.559787082258 -0.000000017653 -654.559787452843 -0.000000370586 -654.559787664439 -0.000000211596 -654.559787741943 -0.000000077504 -654.559787743221 -0.000000001278 -654.559787743360 -0.000000000138 -654.559787743366 -0.000000000006 -654.559787743 17 6.511915636605e+02 -3.389685764557e+03 1.151452352227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742832. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 3.22D+02 1.13D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.63D+02 2.91D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 2.61D-01 5.02D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 1.25D-04 1.32D-03. 55 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 1.13D-08 7.61D-06. 6 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 7.26D-13 1.07D-07. 3 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 2.99D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 436 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.832 -11.363 145.736 10.774 7.206 111.248 279.927 -36.469 305.701 27.474 16.790 211.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484S Sat Jun 3 10:34:25 2017 -18.79533 -18.74523 -10.01523 -9.95338 -9.92986 -9.92041 -9.91569 -9.91155 -9.91139 -9.91115 -9.91102 -9.90970 -9.89639 -9.88542 -9.88142 -0.99310 -0.91356 -0.78248 -0.75140 -0.70674 -0.67894 -0.67370 -0.63895 -0.62191 -0.58458 -0.55174 -0.53918 -0.51823 -0.47941 -0.46478 -0.43013 -0.42776 -0.41561 -0.39929 -0.39774 -0.38384 -0.37715 -0.37701 -0.37247 -0.35909 -0.34627 -0.34453 -0.33651 -0.33411 -0.32607 -0.32163 -0.31220 -0.30369 -0.30098 -0.28362 -0.24890 -0.23133 -0.22990 -0.21354 -0.21056 -0.07189 -0.04871 -0.04173 0.03665 0.05844 0.08974 0.09245 0.09475 0.10391 0.11301 0.12231 0.12592 0.12839 0.13623 0.13783 0.14726 0.14818 0.15397 0.15893 0.16370 0.17783 0.18294 0.18665 0.18940 0.19028 0.21182 0.22011 0.22495 0.23197 0.23637 0.24898 0.25560 0.26406 0.27794 0.27968 0.28313 0.29423 0.29645 0.30873 0.31522 0.31717 0.32787 0.33829 0.33928 0.35193 0.35331 0.35767 0.36490 0.37223 0.37900 0.39719 0.39935 0.40793 0.41357 0.42052 0.42291 0.43375 0.45441 0.46710 0.47248 0.47578 0.49692 0.50969 0.51446 0.52610 0.53512 0.54495 0.56394 0.60307 0.60788 0.62130 0.64031 0.65495 0.67534 0.70602 0.74032 0.75571 0.77925 0.81348 0.85110 0.87573 0.89188 0.89987 0.90263 0.91582 0.92848 0.95084 0.95990 0.98096 1.00388 1.02404 1.03432 1.04467 1.09030 1.10214 1.10548 1.11274 1.13001 1.14356 1.14995 1.15457 1.16688 1.21165 1.23544 1.26432 1.32013 1.32575 1.35912 1.40166 1.48577 1.68215 1.77904 22.30667 22.35072 22.51921 22.54881 22.58077 22.59778 22.61876 22.63976 22.64971 22.65130 22.67364 22.74151 22.77184 41.52305 41.57066 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 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.288673 -0.277527 0.078533 0.331182 0.478923 -0.417590 0.184866 -0.823189 -0.825699 -0.753232 -0.369296 -0.435447 -0.223321 -0.221060 -0.236284 0.245099 0.228839 0.277982 0.223917 0.224742 0.258210 0.238069 0.237172 0.248204 0.246824 0.210294 0.239210 0.234092 0.227205 0.228097 0.229858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.288673 -0.277527 0.078533 0.331182 0.478923 0.056349 0.184866 -0.096548 -0.092249 -0.047910 -0.130086 -0.201355 0.003883 0.007037 -0.006427 0.00000 -2.25840936e-01 1.14600675e+00 -1.40626102e-01 1.87832064e+02 -1.13625932e+01 1.45736166e+02 1.07743601e+01 7.20646527e+00 1.11247828e+02 -18.9391 -6.1478 -0.0010 -0.0006 -0.0003 2.4867 4.6748 17.6618 22.2148 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2739 13.7810 20.3683 47.9987 91.5044 105.2012 144.4789 156.8917 164.6376 189.1021 229.3669 268.2686 305.9897 312.9971 362.5318 390.2048 394.2130 402.9607 480.8716 513.4518 524.4165 572.5150 580.4636 616.6896 702.2786 725.5760 745.7381 753.3065 829.6573 853.0497 869.2773 901.4748 918.2539 943.7572 972.9849 976.6277 980.2722 990.7907 996.8803 1004.0634 1026.6310 1039.7582 1069.1603 1078.8042 1087.0883 1141.2607 1172.6139 1178.6496 1187.3542 1190.0933 1226.0669 1291.9053 1320.9121 1352.2689 1385.6815 1386.5888 1395.2114 1399.2558 1439.7941 1451.0352 1458.5180 1463.4314 1468.3321 1472.6455 1483.5876 1486.8724 1502.7409 1575.4311 1595.5712 1617.2446 1631.7811 2967.4769 2983.6598 2991.5505 3007.0099 3034.0113 3060.8617 3067.9568 3078.7091 3090.0674 3109.3452 3120.1361 3120.3044 3124.2464 3136.4558 3147.8805 3164.1410 3.4541 3.0709 2.9206 4.2596 2.0623 1.8043 3.5770 1.1094 2.6463 1.1709 5.7123 3.4984 2.7954 2.9309 3.1918 3.1303 3.2351 2.8013 3.4794 3.0069 4.5297 4.3134 4.1767 6.3387 1.8724 6.3694 4.8992 1.8623 3.4281 1.2552 3.7661 3.1643 1.6671 1.2549 1.8204 1.3949 1.3758 6.1694 1.3305 1.7117 2.1565 1.4043 3.1266 1.7275 1.5402 2.3342 1.0552 4.5270 1.1294 1.1262 2.2591 3.1904 1.3877 1.6192 1.7608 2.5073 1.2142 1.1808 2.1665 1.1209 1.0477 1.0728 1.0495 1.1039 1.0617 2.3356 1.0470 9.9898 6.1507 6.1458 6.8893 1.0402 1.0384 1.0365 1.0573 1.0956 1.0985 1.1066 1.0963 1.1008 1.0968 1.0860 1.0952 1.0872 1.0918 1.0964 1.1017 0.0003 0.0003 0.0007 0.0058 0.0102 0.0118 0.0440 0.0161 0.0423 0.0247 0.1771 0.1483 0.1542 0.1692 0.2472 0.2808 0.2962 0.2680 0.4740 0.4671 0.7340 0.8330 0.8292 1.4203 0.5441 1.9757 1.6053 0.6227 1.3903 0.5382 1.6767 1.5151 0.8282 0.6585 1.0154 0.7839 0.7790 3.5683 0.7790 1.0167 1.3391 0.8945 2.1058 1.1845 1.0724 1.7913 0.8549 3.7054 0.9382 0.9398 2.0008 3.1373 1.4266 1.7445 1.9920 2.8402 1.3925 1.3621 2.6461 1.3906 1.3132 1.3537 1.3332 1.4105 1.3769 3.0423 1.3931 14.6085 9.2258 9.4707 10.8082 5.3971 5.4465 5.4652 5.6329 5.9422 6.0635 6.1370 6.1223 6.1929 6.2478 6.2292 6.2825 6.2522 6.3282 6.4014 6.4985 1.7880 0.3078 0.0321 0.7678 0.1446 1.6300 1.0700 1.8403 3.1051 1.6927 2.9212 3.2039 1.9986 0.9565 6.8419 4.4035 6.1019 0.5342 9.2961 5.5148 3.7201 11.8903 1.4170 0.1298 46.8595 8.6878 14.6431 59.1030 8.8747 0.2611 3.3060 59.2323 5.1602 0.4070 1.4123 0.1323 8.1493 1.4636 0.3666 25.2252 5.5187 3.3853 400.7523 4.9078 7.8385 9.6800 0.0906 49.6769 0.7742 4.1365 5.1641 128.1393 6.9590 5.3811 20.8090 13.6517 43.0850 6.4271 8.8395 3.6827 12.2136 13.3589 21.5143 13.1659 26.7654 7.0104 4.8300 227.9482 2.5383 1.3165 113.9766 19.5973 34.5980 20.1250 19.1230 17.1145 23.0178 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