Gaussian 09 GINC-KIMIK2077 CBGUSER 000074655 EM64L-G09RevD.01 6-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 184.10459999999995 0 1 AuxInfo=1/0/N:13,7,8,9,10,12,11,5,6,14,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1;s11;s3s4s12;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3961.inp" -scrdir="/scratch/" chk=000074655.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 000074655 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 6 12 11 14 24 14 7 8 11 9 10 9 15 10 16 17 18 13 14 19 20 21 22 23 1.3612 1.4268 1.2472 1.3569 0.9809 1.222 1.3949 1.3949 1.4542 1.3949 1.3948 1.3948 1.0855 1.3949 1.0868 1.0867 1.086 1.5249 1.5035 1.0949 1.0972 1.0931 1.0931 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 7 7 8 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 5 1 1 1 14 14 19 11 11 11 21 21 22 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 24 8 11 11 9 10 10 9 15 15 10 16 16 7 17 17 8 18 18 5 13 13 14 19 20 19 20 20 21 22 23 22 23 23 4 12 12 117.0681 111.9068 119.9971 120.0055 119.9975 119.9962 120.0006 120.0032 119.9983 122.4085 117.5931 120.001 121.3369 118.6611 120.0013 120.2957 119.703 119.9991 122.2833 117.6969 121.4627 118.2663 120.271 109.788 109.0009 111.5651 108.6707 106.343 111.403 110.2406 110.2432 109.0793 111.2485 107.975 107.9733 123.9825 110.2021 125.8154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 24 24 8 8 11 11 7 7 11 11 7 7 8 8 1 1 10 10 1 1 9 9 5 5 15 15 5 5 16 16 2 2 2 5 5 5 1 1 19 19 20 20 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 6 6 12 12 12 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 9 10 14 19 20 4 12 9 15 9 15 10 16 10 16 2 13 2 13 7 17 7 17 8 18 8 18 6 17 6 17 6 18 6 18 21 22 23 21 22 23 3 4 3 4 3 4 -149.9959 30.0328 150.6764 -90.3954 33.0471 -0.0269 -179.9777 0.0091 179.9946 -179.9921 -0.0066 -0.004 179.6285 179.9972 -0.3704 179.9758 -0.0061 -0.0253 179.9928 -179.9659 0.0307 0.0054 -179.998 179.971 1.6644 -0.0003 -178.3069 -0.0098 179.9936 -179.996 0.0074 -0.0004 178.3828 -179.6426 -1.2595 -118.3598 118.4323 0.0365 61.6227 -61.5852 -179.981 178.6059 -1.3437 59.4748 -120.4749 -60.5586 119.4917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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= 5460 NPrTT= 28290 LenC2= 4818 LenP2D= 16481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.47D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00373 0.00425 0.01323 0.01903 0.01987 0.02135 0.02155 0.02156 0.02157 0.02158 0.02162 0.02210 0.02222 0.02306 0.03549 0.04156 0.06624 0.06758 0.07257 0.07729 0.11122 0.13489 0.13957 0.14754 0.16000 0.16022 0.16028 0.16089 0.16209 0.16360 0.20054 0.22114 0.22765 0.22846 0.23891 0.24488 0.24985 0.25032 0.25119 0.26614 0.29598 0.30718 0.32044 0.34047 0.34265 0.34358 0.34451 0.34504 0.35167 0.35218 0.35330 0.35659 0.38019 0.38955 0.42245 0.42530 0.43448 0.45645 0.46612 0.47018 0.48767 0.51269 0.55889 0.84194 0.92620 RFO step: Lambda=-1.19255935D-08. 1 2 0.00033878 0.00000009 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.64955 2.74734 2.39644 2.65353 1.88038 2.34443 2.69164 2.68324 2.83314 2.67881 2.68351 2.65242 2.06876 2.65829 2.06982 2.06693 2.06764 2.88456 2.87762 2.09514 2.09527 2.09013 2.09022 2.07935 2.04992 1.91468 2.06823 2.14408 2.07088 2.00387 2.17577 2.10355 2.11012 2.09921 2.07385 2.11872 2.05594 2.10853 2.08798 2.06844 2.12676 2.07777 2.12009 2.08533 2.10747 2.10201 2.07370 1.88236 1.94902 1.94957 1.89726 1.89699 1.88747 1.94009 1.93862 1.90184 1.87532 1.90387 1.90348 2.15797 1.88173 2.24349 3.13430 -0.00733 -3.13579 -1.05231 1.06393 0.00020 -3.14144 -0.00021 -3.14125 3.14078 -0.00027 0.00051 -3.14147 -3.14050 0.00071 3.14088 -0.00173 -0.00132 3.13925 -3.14064 0.00040 0.00099 -3.14116 3.14094 -0.00093 -0.00069 3.14063 -0.00054 -3.14155 3.14052 -0.00050 -0.00007 -3.14139 -3.14126 0.00060 -2.10278 2.09325 -0.00406 1.03983 -1.04733 3.13855 3.13952 -0.00213 1.02348 -2.11816 -1.02712 2.11442 -0.00002 0.00002 0.00000 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00002 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 0.00000 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 0.00007 -0.00001 0.00020 0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00010 -0.00003 -0.00001 0.00004 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00010 -0.00012 0.00001 0.00005 -0.00006 0.00002 0.00006 -0.00008 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00007 0.00007 -0.00001 0.00004 -0.00003 -0.00008 0.00010 0.00006 0.00003 -0.00015 -0.00015 -0.00013 -0.00009 -0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00000 -0.00027 -0.00021 -0.00025 -0.00019 0.00003 0.00002 0.00006 0.00005 -0.00002 -0.00004 -0.00005 -0.00008 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00004 0.00043 0.00035 0.00034 0.00037 0.00030 0.00028 -0.00055 -0.00052 -0.00055 -0.00052 -0.00058 -0.00055 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00004 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00009 0.00003 0.00010 0.00010 0.00009 0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00019 -0.00021 -0.00018 -0.00020 0.00005 0.00009 -0.00006 -0.00002 -0.00005 -0.00005 0.00007 0.00007 0.00001 -0.00003 0.00007 0.00002 -0.00004 -0.00004 -0.00005 -0.00005 0.00040 0.00042 0.00034 0.00042 0.00044 0.00036 0.00013 0.00009 0.00015 0.00011 0.00014 0.00010 -0.00005 0.00009 0.00000 0.00020 0.00002 -0.00004 0.00003 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00007 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00007 -0.00004 -0.00003 0.00006 0.00003 0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00013 -0.00014 0.00001 0.00008 -0.00009 0.00003 0.00004 -0.00007 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00010 0.00006 -0.00009 0.00007 -0.00002 0.00009 -0.00003 -0.00009 0.00012 -0.00002 0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00001 -0.00006 0.00002 -0.00004 0.00003 0.00003 0.00000 0.00000 -0.00046 -0.00042 -0.00043 -0.00039 0.00008 0.00011 0.00000 0.00003 -0.00007 -0.00009 0.00002 0.00000 -0.00001 -0.00004 0.00005 0.00002 -0.00004 -0.00001 -0.00004 -0.00002 0.00083 0.00077 0.00068 0.00079 0.00073 0.00064 -0.00042 -0.00043 -0.00040 -0.00040 -0.00044 -0.00045 2.64950 2.74742 2.39643 2.65373 1.88040 2.34439 2.69166 2.68320 2.83311 2.67883 2.68350 2.65242 2.06877 2.65833 2.06982 2.06693 2.06766 2.88463 2.87764 2.09512 2.09526 2.09013 2.09019 2.07936 2.04992 1.91461 2.06819 2.14405 2.07094 2.00391 2.17578 2.10350 2.11015 2.09920 2.07383 2.11873 2.05607 2.10838 2.08800 2.06852 2.12667 2.07780 2.12012 2.08526 2.10748 2.10201 2.07370 1.88236 1.94900 1.94956 1.89727 1.89699 1.88750 1.93999 1.93868 1.90175 1.87539 1.90385 1.90357 2.15794 1.88164 2.24361 3.13428 -0.00727 -3.13583 -1.05236 1.06389 0.00016 -3.14149 -0.00021 -3.14131 3.14080 -0.00030 0.00054 -3.14144 -3.14049 0.00071 3.14042 -0.00215 -0.00175 3.13886 -3.14055 0.00051 0.00100 -3.14113 3.14087 -0.00102 -0.00067 3.14062 -0.00055 -3.14159 3.14056 -0.00048 -0.00011 -3.14141 -3.14130 0.00059 -2.10195 2.09402 -0.00338 1.04062 -1.04660 3.13919 3.13910 -0.00256 1.02309 -2.11857 -1.02756 2.11397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.001799 0.000339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.832901e-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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 6 12 11 14 24 14 7 8 11 9 10 9 15 10 16 17 18 13 14 19 20 21 22 23 1.4021 1.4538 1.2681 1.4042 0.9951 1.2406 1.4244 1.4199 1.4992 1.4176 1.4201 1.4036 1.0947 1.4067 1.0953 1.0938 1.0942 1.5264 1.5228 1.1087 1.1088 1.106 1.1061 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 7 7 8 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 5 1 1 1 14 14 19 11 11 11 21 21 22 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 24 8 11 11 9 10 10 9 15 15 10 16 16 7 17 17 8 18 18 5 13 13 14 19 20 19 20 20 21 22 23 22 23 23 4 12 12 117.4518 109.7028 118.5007 122.8466 118.6526 114.8134 124.6623 120.5244 120.9011 120.2759 118.823 121.3939 117.7964 120.8096 119.6325 118.513 121.8545 119.0474 121.472 119.4806 120.7491 120.4364 118.8145 107.8516 111.6707 111.7021 108.705 108.6896 108.1441 111.1591 111.0746 108.9673 107.4482 109.0835 109.0611 123.6426 107.8149 128.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 6 24 24 8 8 11 11 7 7 11 11 7 7 8 8 1 1 10 10 1 1 9 9 5 5 15 15 5 5 16 16 2 2 2 5 5 5 1 1 19 19 20 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 6 6 12 12 12 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 9 10 14 19 20 4 12 9 15 9 15 10 16 10 16 2 13 2 13 7 17 7 17 8 18 8 18 6 17 6 17 6 18 6 18 21 22 23 21 22 23 3 4 3 4 3 179.5821 -0.4201 -179.6674 -60.2931 60.9586 0.0115 -179.9914 -0.0118 -179.9805 179.9533 -0.0154 0.0294 -179.9929 -179.9372 0.0405 179.9593 -0.0991 -0.0757 179.866 -179.9451 0.0228 0.0569 -179.9751 179.9627 -0.0531 -0.0396 179.9446 -0.0308 -179.9976 179.9383 -0.0285 -0.004 -179.9885 -179.981 0.0345 -120.4802 119.9344 -0.2327 59.578 -60.0074 179.8255 179.8813 -0.1218 58.6412 -121.3618 -58.8498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:13,7,8,9,10,12,11,5,6,14,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1;s11;s3s4s12;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.345868 0.000000 3.587422 9.070036 0.000000 2.724503 8.899501 2.277702 0.000000 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1S|2S|24 H 1S|2S 1.13220 0.85947 0.93844 0.88648 1.00753 1.18817 1.28166 0.16987 0.32226 0.43876 1.13250 0.85919 0.97355 0.86033 1.29510 1.12269 0.96313 0.40650 0.25653 0.35694 1.13227 0.85947 0.95003 0.86680 1.04389 1.19643 1.24183 0.23581 0.40127 0.47387 1.13252 0.85916 0.98014 0.83924 1.26570 1.08334 1.03865 0.40770 0.21352 0.36816 1.17427 0.81387 0.75636 0.40595 0.91704 0.92798 0.81229 -0.07168 -0.29408 0.21510 1.17440 0.81397 0.78092 0.25798 0.78312 0.97547 0.80687 -0.03715 -0.09453 0.17638 1.17436 0.81396 0.75446 0.55523 0.93185 0.94604 0.75037 0.05117 0.10383 0.23827 1.17437 0.81393 0.75397 0.56525 0.92494 0.96250 0.73387 0.09936 0.15731 0.19777 1.17430 0.81405 0.74839 0.54363 0.92590 0.93847 0.78582 0.06361 0.17094 0.22853 1.17427 0.81406 0.74702 0.53361 0.93756 0.92288 0.80200 0.04610 0.11700 0.27366 1.17459 0.81381 0.79413 0.31621 0.92699 0.87669 0.68011 0.07262 0.06572 0.17257 1.17426 0.81415 0.74837 0.61869 0.84803 0.83559 0.96851 0.08070 0.09876 0.17319 1.17417 0.81424 0.72761 0.70964 0.92000 0.90852 0.92374 0.23477 0.19066 0.19650 1.17455 0.81394 0.81008 0.18328 0.88149 0.84520 0.74706 0.13617 0.08290 0.16758 0.52039 0.22246 0.51333 0.20440 0.51421 0.22150 0.51997 0.22454 0.51276 0.23204 0.50951 0.23997 0.51044 0.25478 0.51044 0.25392 0.50856 0.22678 0.47448 0.12954 2.8644 -0.0276 -0.7141 2.9522 -79.8135 -82.7455 -80.8278 -23.2435 -2.9399 -2.2474 1.3154 -1.6165 0.3011 -23.2435 -2.9399 -2.2474 157.8520 5.7735 -0.5670 -7.1110 13.8511 -23.4493 11.2376 -2.3111 5.0554 2.5222 -4181.7957 -535.6834 -148.8266 -396.9706 -163.0124 28.0459 -1.4103 -9.5027 5.1705 -1045.1443 -770.8219 -120.3357 0.8667 2.8218 8.6616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,7,8,9,10,12,11,5,6,14,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1;s11;s3s4s12;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.468363 0.000000 3.626675 9.373960 0.000000 2.772479 9.231949 2.332620 0.000000 4.234477 2.408321 7.486150 7.002031 0.000000 1.402081 5.077788 4.798040 4.174402 2.835999 0.000000 3.674666 3.708829 7.225431 6.314735 1.424353 2.438675 0.000000 3.753858 2.832760 6.548721 6.472430 1.419908 2.436220 2.444387 0.000000 2.375610 4.868302 5.993812 4.926853 2.460143 1.417567 1.403600 2.823055 0.000000 2.499423 4.239443 5.150001 5.128381 2.464941 1.420050 2.832807 1.406708 2.463915 0.000000 5.733671 1.268139 8.931358 8.500967 1.499234 4.334544 2.567679 2.511041 3.850029 3.818149 0.000000 1.453828 7.118823 2.366210 2.492439 5.133333 2.441075 4.877759 4.287775 3.708622 2.882537 6.595170 0.000000 6.613447 2.428874 10.033014 9.311006 2.604560 5.270536 3.010796 3.895658 4.414316 5.069174 1.526444 7.667830 0.000000 2.406195 8.603747 1.404186 1.240620 6.526468 3.720920 6.078789 5.781342 4.772110 4.383376 8.012369 1.522773 8.989167 0.000000 4.531605 4.065568 8.143371 7.019824 2.190782 3.424997 1.094741 3.442839 2.156418 3.927482 2.807086 5.831131 2.647912 6.927515 0.000000 4.669308 2.466765 7.087948 7.300430 2.160169 3.438382 3.427123 1.095302 3.918054 2.181018 2.672152 4.969283 4.190727 6.491016 4.336681 0.000000 2.547213 5.850404 6.090429 4.627090 3.461868 2.164745 2.187900 3.916425 1.093774 3.442677 4.751779 3.998312 5.070201 4.753772 2.508816 5.011576 0.000000 2.797371 4.875964 4.586701 5.052073 3.448692 2.199108 3.926864 2.165852 3.462954 1.094150 4.676743 2.590770 6.027298 4.098298 5.021573 2.506198 4.353204 0.000000 2.129145 6.987502 2.599108 3.183503 5.179442 2.763543 5.106683 4.204100 4.079400 2.859564 6.577615 1.108699 7.734953 2.151955 6.102037 4.753427 4.501018 2.372941 0.000000 2.129584 6.996459 2.600581 3.182341 5.188455 2.768745 5.116063 4.210730 4.087088 2.863690 6.587615 1.108769 7.746802 2.151808 6.112324 4.759090 4.508152 2.371742 1.795608 0.000000 6.571944 3.162070 10.059776 9.191389 2.903563 5.296712 2.976359 4.238659 4.312209 5.274928 2.184538 7.706652 1.106048 8.957228 2.426834 4.666277 4.837041 6.274932 7.929561 7.737918 0.000000 6.574509 3.158226 10.055353 9.191717 2.905294 5.299214 2.982305 4.238109 4.317404 5.275224 2.183510 7.705495 1.106096 8.955593 2.436319 4.663735 4.843664 6.274295 7.722790 7.939968 1.783381 0.000000 7.645824 2.527057 10.996755 10.367462 3.512416 6.279870 4.091905 4.662274 5.494421 5.939569 2.152356 8.639210 1.100345 9.999653 3.739602 4.739910 6.170153 6.827147 8.656654 8.667912 1.797195 1.796985 0.000000 4.369330 10.328555 0.995052 2.428875 8.381571 5.632448 8.029091 7.497853 6.742294 6.093482 9.844299 3.249622 10.897363 1.975855 8.898597 8.067777 6.715910 5.571367 3.519600 3.520716 10.888603 10.884086 11.883155 0.000000 2.5333954 0.2392190 0.2191927 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= 154 154 154 154 154 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 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= 5460 NPrTT= 28290 LenC2= 4788 LenP2D= 16269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.58D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.787008972983 -686.703899910902 0.083109062081 -686.980222889293 -0.276322978391 -686.990378709842 -0.010155820549 -687.085310491038 -0.094931781196 -687.089078505906 -0.003768014868 -687.090061543510 -0.000983037604 -687.090139115134 -0.000077571624 -687.090153543805 -0.000014428671 -687.090271173631 -0.000117629826 -687.090271003645 0.000000169987 -687.090271419173 -0.000000415529 -687.090271473304 -0.000000054130 -687.090271495809 -0.000000022505 -687.090271497946 -0.000000002137 -687.090271498071 -0.000000000125 -687.090271498062 0.000000000009 -687.090271498071 -0.000000000009 -687.090271498 18 6.848533601762e+02 -3.251606094250e+03 1.057525792965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12693576e+00 -1.08688261e-02 -2.80944084e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020172808 0.028059709 0.001245693 -0.011078569 -0.031985434 0.001326715 0.006246847 -0.030571855 -0.004838669 0.011756781 0.034841651 -0.001749694 -0.008552459 0.004173557 -0.002366216 -0.007085227 -0.008120422 -0.001172698 0.013048539 0.012530971 0.002194567 0.011252155 -0.011789500 0.003010126 0.000778636 0.018352474 0.000850662 -0.011986572 -0.018682445 0.000336694 -0.020375516 0.012985101 -0.004464444 0.003661633 -0.008888309 0.001198979 -0.000038723 -0.005195966 0.000632072 -0.014429771 0.003838818 0.009160091 -0.005227383 0.002442457 -0.001322505 -0.007086168 -0.002334665 -0.000657840 0.005260363 0.003322983 0.000134697 0.005394802 -0.002954402 0.001013931 0.001924031 -0.010719111 0.001587147 -0.004299051 -0.007736670 -0.002086140 0.002554263 0.008213406 -0.004014368 0.001411622 0.008939456 0.002954362 -0.002961482 -0.003376944 -0.000147436 0.009658443 0.004655139 -0.002825726 0.034841651 0.010590446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.106012120046 -687.106042776019 -0.000030655972 -687.106041924229 0.000000851789 -687.106043106150 -0.000001181921 -687.106043140706 -0.000000034555 -687.106043153642 -0.000000012936 -687.106043153683 -0.000000000041 -687.106043153739 -0.000000000056 -687.106043153750 -0.000000000011 -687.106043154 9 6.839310184460e+02 -3.217616514631e+03 1.041118754103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -18.831920 -18.820013 -18.791069 -18.749592 -10.062736 -9.995643 -9.989583 -9.989041 -9.928056 -9.926833 -9.923674 -9.923033 -9.921438 -9.899428 -1.040167 -1.000242 -0.961203 -0.943810 -0.796705 -0.732554 -0.703347 -0.690080 -0.662700 -0.599900 -0.570122 -0.555350 -0.510913 -0.500899 -0.469628 -0.468868 -0.442149 -0.428448 -0.420655 -0.411955 -0.398595 -0.393793 -0.392849 -0.370735 -0.365221 -0.358275 -0.355478 -0.333638 -0.329851 -0.320928 -0.302888 -0.298622 -0.288908 -0.255733 -0.247336 -0.215813 -0.200148 -0.092554 -0.071796 -0.054618 -0.005668 0.009035 0.042155 0.073006 0.080505 0.094764 0.098045 0.116354 0.125603 0.132594 0.139039 0.149175 0.156509 0.161591 0.171971 0.176652 0.181531 0.199128 0.214373 0.235667 0.239116 0.240210 0.250743 0.257736 0.267217 0.270456 0.283167 0.294572 0.306545 0.316541 0.322600 0.334474 0.344753 0.348838 0.350672 0.361777 0.373018 0.383657 0.389113 0.396810 0.419868 0.427440 0.431245 0.446002 0.450567 0.470322 0.477202 0.489907 0.496763 0.510590 0.575715 0.582612 0.601927 0.613801 0.614648 0.629128 0.632545 0.651488 0.686125 0.735409 0.735913 0.744979 0.761296 0.775141 0.817303 0.842787 0.852710 0.861667 0.884469 0.890455 0.908281 0.924376 0.948799 0.994663 1.011469 1.033838 1.047385 1.056457 1.068853 1.103427 1.110177 1.121411 1.155637 1.209567 1.249427 1.329311 1.362655 1.460028 1.554958 1.638021 1.659174 1.778040 22.268305 22.368276 22.484206 22.541994 22.554257 22.560711 22.609135 22.653878 22.711292 22.763955 41.426190 41.492285 41.537265 41.543140 29.116321 29.115684 29.117007 29.117344 15.957008 15.956970 15.956919 15.957009 15.954603 15.954351 15.953995 15.954084 15.954077 15.954681 2.504425 2.550315 2.865493 2.616872 1.558346 1.702766 1.597737 1.709027 1.570079 1.819952 1.525190 1.811147 1.211590 1.702029 1.777549 1.157520 1.588377 2.257724 1.601255 1.381079 1.165539 1.552147 1.204234 1.613558 1.858658 2.085091 1.170657 1.566384 1.933634 1.497651 1.919010 2.379974 1.785954 2.455389 1.143610 1.757491 2.348006 1.846114 2.258615 1.445120 1.843452 1.903455 1.778956 1.388743 1.479718 1.185704 1.826934 1.867639 1.849777 1.190196 1.456816 1.339668 2.106269 1.688801 1.119298 1.533093 1.443992 1.367640 1.306321 1.420779 2.314431 1.102517 1.139813 1.935077 1.252739 1.312871 1.935616 1.297047 1.426482 1.296425 1.719105 1.667171 2.112808 1.355323 1.770099 2.002361 2.188856 1.993996 1.541096 1.543653 2.289252 1.466183 2.239632 1.449478 2.714541 2.232056 3.353094 2.324438 1.504160 2.687903 2.416376 2.620788 3.137136 2.673433 2.469047 2.231249 2.358647 2.287864 2.204301 2.410821 2.683525 2.575138 2.652152 2.731150 2.572781 2.730962 2.717079 2.904934 2.783291 2.871722 2.896086 2.888400 2.921183 2.792611 3.005657 3.071858 2.541929 2.531932 2.825581 2.745863 3.030589 2.949238 2.560450 2.737983 2.639570 2.702409 2.787745 2.988623 4.822081 5.128625 5.120539 5.387714 57.410337 57.408042 57.412034 57.386344 57.405111 57.403804 57.393323 57.386288 57.399122 57.382136 105.854834 105.844096 105.842268 105.844831 6.839310184460D+02 PT2005.300S Tue Jun 6 14:32:40 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 O O O O C C C C C C C C C C H H H H H H H H H H -0.224829 -0.226477 -0.401670 -0.188121 0.342907 0.362583 -0.319542 -0.383260 -0.393636 -0.368171 0.106555 -0.360240 -0.799844 0.157746 0.257154 0.282274 0.264297 0.255492 0.255202 0.250521 0.234787 0.235633 0.264656 0.395982 0.00000 -9.99564 -9.98958 -9.98904 -9.92806 -9.92683 -9.92367 -9.92303 -9.92144 -9.89943 -1.04017 -1.00024 -0.96120 -0.94381 -0.79671 -0.73255 -0.70335 -0.69008 -0.66270 -0.59990 -0.57012 -0.55535 -0.51091 -0.50090 -0.46963 -0.46887 -0.44215 -0.42845 -0.42066 -0.41195 -0.39860 -0.39379 -0.39285 -0.37073 -0.36522 -0.35828 -0.35548 -0.33364 -0.32985 -0.32093 -0.30289 -0.29862 -0.28891 -0.25573 -0.24734 -0.21581 -0.20015 -0.09255 -0.07180 -0.05462 -0.00567 0.00903 0.04216 0.07301 0.08051 0.09476 0.09805 0.11635 0.12560 0.13259 0.13904 0.14918 0.15651 0.16159 0.17197 0.17665 0.18153 0.19913 0.21437 0.23567 0.23912 0.24021 0.25074 0.25774 0.26722 0.27046 0.28317 0.29457 0.30655 0.31654 0.32260 0.33447 0.34475 0.34884 0.35067 0.36178 0.37302 0.38366 0.38911 0.39681 0.41987 0.42744 0.43125 0.44600 0.45057 0.47032 0.47720 0.48991 0.49676 0.51059 0.57572 0.58261 0.60193 0.61380 0.61465 0.62913 0.63254 0.65149 0.68613 0.73541 0.73591 0.74498 0.76130 0.77514 0.81730 0.84279 0.85271 0.86167 0.88447 0.89046 0.90828 0.92438 0.94880 0.99466 1.01147 1.03384 1.04738 1.05646 1.06885 1.10343 1.11018 1.12141 1.15564 1.20957 1.24943 1.32931 1.36265 1.46003 1.55496 1.63802 1.65917 1.77804 22.26831 22.36828 22.48421 22.54199 22.55426 22.56071 22.60914 22.65388 22.71129 22.76395 41.42619 41.49228 41.53727 41.54314 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 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 -18.83192 -18.82001 -18.79107 -18.74959 -10.06274 -9.99564 -9.98958 -9.98904 -9.92806 -9.92683 -9.92367 -9.92303 -9.92144 -9.89943 -1.04017 -1.00024 -0.96120 -0.94381 -0.79671 -0.73255 -0.70335 -0.69008 -0.66270 -0.59990 -0.57012 -0.55535 -0.51091 -0.50090 -0.46963 -0.46887 -0.44215 -0.42845 -0.42066 -0.41195 -0.39860 -0.39379 -0.39285 -0.37073 -0.36522 -0.35828 -0.35548 -0.33364 -0.32985 -0.32093 -0.30289 -0.29862 -0.28891 -0.25573 -0.24734 -0.21581 -0.20015 -0.09255 -0.07180 -0.05462 -0.00567 0.00903 0.04216 0.07301 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 0.85933 0.94703 0.90539 0.98389 1.13766 1.31012 0.18744 0.31550 0.46086 1.13255 0.85916 0.97616 0.86797 1.30602 1.10161 0.95504 0.41974 0.25593 0.35937 1.13237 0.85939 0.95347 0.88997 1.01029 1.16651 1.26820 0.22446 0.40089 0.51715 1.13257 0.85911 0.98366 0.84891 1.28334 1.07872 1.00456 0.40762 0.22660 0.36203 1.17435 0.81394 0.75163 0.46407 0.89990 0.91160 0.79912 -0.07363 -0.27319 0.23279 1.17449 0.81401 0.78061 0.30635 0.76041 0.96313 0.79864 -0.05327 -0.09673 0.19651 1.17440 0.81400 0.75361 0.56789 0.92915 0.93492 0.74134 0.05272 0.10203 0.24413 1.17441 0.81395 0.75383 0.58458 0.91996 0.95644 0.72276 0.07771 0.14742 0.20740 1.17433 0.81408 0.74835 0.56048 0.92009 0.92814 0.78349 0.05772 0.15693 0.23864 1.17431 0.81412 0.74513 0.54144 0.93056 0.90938 0.80200 0.03903 0.10125 0.28340 1.17466 0.81386 0.79314 0.34279 0.91819 0.86961 0.66191 0.06908 0.05400 0.17943 1.17431 0.81417 0.74597 0.63701 0.81204 0.82470 0.98616 0.06884 0.09571 0.18324 1.17420 0.81427 0.72591 0.71923 0.91757 0.90112 0.91886 0.23109 0.18793 0.20094 1.17466 0.81392 0.80868 0.23352 0.88356 0.82617 0.71697 0.13329 0.07105 0.17472 0.51674 0.23722 0.50867 0.21263 0.51023 0.22799 0.51578 0.23496 0.50547 0.24127 0.50548 0.24141 0.50493 0.25821 0.50484 0.25805 0.50586 0.23337 0.47052 0.13672 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 O O C C C C C C C C C C H H H H H H H H H H -0.239562 -0.233532 -0.422698 -0.187110 0.299415 0.355834 -0.314202 -0.358458 -0.382250 -0.340611 0.123335 -0.342152 -0.791108 0.163449 0.246048 0.278695 0.261782 0.249256 0.253260 0.253103 0.236861 0.237107 0.260774 0.392762 0.00000 1.03620264e+00 3.85053822e-02 5.55742037e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6338 0.0979 0.0141 2.6356 -78.9059 -82.9697 -82.1045 -24.1805 1.8773 0.0934 2.4208 -1.6430 -0.7778 -24.1805 1.8773 0.0934 154.8777 7.1289 13.2352 -8.9504 15.4632 3.6118 7.2623 -1.2082 3.4531 2.6472 -4427.1459 -558.0562 -99.0811 -450.2357 30.1496 29.9501 16.9830 -7.1327 20.8525 -1118.0633 -860.4275 -116.0593 20.1923 -0.5254 14.6121 0 -687.1060432 7.735E-9 1.493E-5 1.7998236,-1.2215483,-0.5782753,-17.9776393,1.3957218,0.069474 C01 [X(C10H10O4)] 1.0362026 0.0385054 0.0055574 @ -0.000038428 0.000008520 0.000004233 -0.000003019 -0.000001385 -0.000009833 0.000017003 -0.000051072 0.000003055 0.000004265 -0.000018679 0.000003959 -0.000014261 -0.000014746 0.000003904 0.000036741 0.000002597 -0.000005447 0.000012741 0.000006841 0.000000591 -0.000019745 0.000014593 -0.000000659 0.000002009 -0.000002628 0.000005186 -0.000001472 0.000002743 -0.000000173 0.000014376 -0.000001282 -0.000001995 0.000009221 -0.000035675 0.000000489 -0.000010070 0.000033079 0.000022034 -0.000023733 0.000064167 -0.000008712 -0.000000317 0.000004762 0.000001895 0.000009055 -0.000004493 -0.000004112 -0.000005867 0.000004046 0.000002470 -0.000001558 -0.000005512 -0.000003822 -0.000002328 -0.000002343 -0.000002911 -0.000000785 -0.000000431 -0.000000586 0.000003178 0.000000071 -0.000002946 0.000004447 0.000000419 -0.000004219 0.000001225 -0.000002581 -0.000001437 0.000007320 -0.000001008 -0.000000965 184.10459999999995 AuxInfo=1/0/N:13,7,8,9,10,12,11,5,6,14,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1;s11;s3s4s12;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000074655 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,7,8,9,10,12,11,5,6,14,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1;s11;s3s4s12;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4700.inp" -scrdir="/scratch/" chk=000074655-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 000074655 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000028 0.032755 0.008546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.132601e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 805.4606732453 160 376 160 51 51 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 0 184.10459999999995 AuxInfo=1/0/N:13,7,8,9,10,12,11,5,6,14,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1;s11;s3s4s12;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.468363 0.000000 3.626675 9.373960 0.000000 2.772480 9.231950 2.332620 0.000000 4.234477 2.408321 7.486151 7.002031 0.000000 1.402080 5.077788 4.798041 4.174402 2.835999 0.000000 3.674665 3.708830 7.225430 6.314735 1.424353 2.438674 0.000000 3.753858 2.832760 6.548721 6.472431 1.419908 2.436220 2.444387 0.000000 2.375610 4.868303 5.993812 4.926853 2.460144 1.417566 1.403600 2.823056 0.000000 2.499423 4.239443 5.150002 5.128382 2.464941 1.420051 2.832807 1.406708 2.463916 0.000000 5.733671 1.268138 8.931359 8.500967 1.499235 4.334544 2.567680 2.511041 3.850030 3.818149 0.000000 1.453828 7.118823 2.366210 2.492440 5.133333 2.441075 4.877759 4.287775 3.708622 2.882537 6.595170 0.000000 6.613447 2.428874 10.033014 9.311006 2.604560 5.270536 3.010796 3.895658 4.414316 5.069174 1.526444 7.667830 0.000000 2.406196 8.603747 1.404186 1.240620 6.526469 3.720920 6.078789 5.781343 4.772110 4.383376 8.012369 1.522773 8.989168 0.000000 4.531605 4.065568 8.143372 7.019824 2.190782 3.424997 1.094742 3.442840 2.156418 3.927482 2.807087 5.831131 2.647912 6.927516 0.000000 4.669308 2.466766 7.087949 7.300431 2.160170 3.438382 3.427124 1.095302 3.918055 2.181017 2.672153 4.969283 4.190727 6.491017 4.336681 0.000000 2.547213 5.850404 6.090429 4.627090 3.461868 2.164745 2.187900 3.916425 1.093774 3.442677 4.751780 3.998312 5.070201 4.753773 2.508817 5.011577 0.000000 2.797371 4.875964 4.586701 5.052073 3.448692 2.199108 3.926863 2.165852 3.462954 1.094150 4.676743 2.590770 6.027297 4.098299 5.021573 2.506198 4.353203 0.000000 2.129145 6.987503 2.599108 3.183503 5.179442 2.763543 5.106683 4.204101 4.079401 2.859565 6.577616 1.108699 7.734954 2.151955 6.102038 4.753427 4.501018 2.372942 0.000000 2.129584 6.996459 2.600581 3.182341 5.188455 2.768745 5.116062 4.210730 4.087088 2.863690 6.587616 1.108769 7.746802 2.151808 6.112324 4.759091 4.508151 2.371742 1.795607 0.000000 6.571944 3.162070 10.059777 9.191390 2.903562 5.296712 2.976359 4.238658 4.312210 5.274928 2.184538 7.706652 1.106048 8.957229 2.426835 4.666277 4.837041 6.274932 7.929562 7.737918 0.000000 6.574508 3.158225 10.055353 9.191717 2.905294 5.299214 2.982306 4.238109 4.317405 5.275224 2.183511 7.705495 1.106097 8.955593 2.436319 4.663736 4.843664 6.274295 7.722791 7.939968 1.783381 0.000000 7.645824 2.527058 10.996755 10.367462 3.512416 6.279870 4.091905 4.662274 5.494422 5.939569 2.152356 8.639210 1.100345 9.999654 3.739602 4.739910 6.170154 6.827147 8.656655 8.667912 1.797195 1.796985 0.000000 4.369330 10.328556 0.995052 2.428875 8.381572 5.632448 8.029091 7.497854 6.742294 6.093483 9.844300 3.249622 10.897364 1.975854 8.898597 8.067778 6.715910 5.571367 3.519599 3.520716 10.888604 10.884087 11.883156 0.000000 C10H10O4 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 0 184.10459999999995 AuxInfo=1/0/N:13,7,8,9,10,12,11,5,6,14,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s5;s1;s11;s3s4s12;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5333952 0.2392190 0.2191927 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= 5460 NPrTT= 28290 LenC2= 4788 LenP2D= 16269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.58D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.807630706295 -686.687995027052 0.119635679243 -687.001093581275 -0.313098554223 -686.919660932191 0.081432649084 -687.074744373732 -0.155083441541 -687.104362667434 -0.029618293702 -687.105833675188 -0.001471007755 -687.106027608114 -0.000193932925 -687.106050714928 -0.000023106814 -687.106053093825 -0.000002378897 -687.106032139543 0.000020954282 -687.106032032098 0.000000107445 -687.106032329978 -0.000000297880 -687.106032350358 -0.000000020380 -687.106032381654 -0.000000031296 -687.106032382088 -0.000000000434 -687.106032382118 -0.000000000030 -687.106032382124 -0.000000000006 -687.106032382123 0.000000000001 -687.106032382 19 6.839310555028e+02 -3.217616466898e+03 1.041118705768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047450. 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= 12880 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= 7.41D-15 1.33D-09 XBig12= 4.46D+02 1.74D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.61D+02 3.10D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 6.24D-01 1.07D-01. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 4.09D-04 2.36D-03. 56 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 9.55D-08 3.72D-05. 13 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 9.16D-12 3.64D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 9.28D-16 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.602 1.626 121.590 -0.115 0.031 57.647 339.291 33.378 280.139 -0.322 -0.014 87.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.700S Tue Jun 6 14:37:17 2017 -18.83192 -18.82001 -18.79107 -18.74960 -10.06274 -9.99564 -9.98958 -9.98904 -9.92806 -9.92683 -9.92367 -9.92303 -9.92144 -9.89943 -1.04017 -1.00024 -0.96120 -0.94381 -0.79670 -0.73255 -0.70335 -0.69008 -0.66270 -0.59990 -0.57012 -0.55535 -0.51091 -0.50090 -0.46963 -0.46887 -0.44215 -0.42845 -0.42066 -0.41195 -0.39859 -0.39379 -0.39285 -0.37073 -0.36522 -0.35828 -0.35548 -0.33364 -0.32985 -0.32093 -0.30289 -0.29862 -0.28891 -0.25573 -0.24734 -0.21581 -0.20015 -0.09256 -0.07180 -0.05462 -0.00567 0.00903 0.04215 0.07301 0.08051 0.09476 0.09804 0.11635 0.12560 0.13259 0.13904 0.14917 0.15651 0.16159 0.17197 0.17665 0.18153 0.19913 0.21438 0.23567 0.23912 0.24021 0.25074 0.25774 0.26722 0.27044 0.28317 0.29458 0.30654 0.31654 0.32259 0.33447 0.34474 0.34884 0.35067 0.36177 0.37301 0.38367 0.38911 0.39680 0.41988 0.42743 0.43125 0.44600 0.45057 0.47032 0.47720 0.48990 0.49676 0.51059 0.57571 0.58261 0.60192 0.61380 0.61465 0.62912 0.63254 0.65147 0.68612 0.73542 0.73592 0.74498 0.76130 0.77514 0.81730 0.84279 0.85271 0.86166 0.88447 0.89045 0.90828 0.92437 0.94879 0.99466 1.01147 1.03381 1.04739 1.05646 1.06885 1.10343 1.11017 1.12141 1.15564 1.20957 1.24942 1.32930 1.36264 1.46002 1.55496 1.63802 1.65918 1.77804 22.26831 22.36828 22.48421 22.54200 22.55426 22.56071 22.60914 22.65388 22.71129 22.76395 41.42619 41.49228 41.53727 41.54314 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 O O C C C C C C C C C C H H H H H H H H H H -0.239571 -0.233527 -0.422697 -0.187113 0.299433 0.355921 -0.314213 -0.358535 -0.382265 -0.340674 0.123308 -0.342174 -0.791066 0.163462 0.246072 0.278722 0.261785 0.249279 0.253269 0.253104 0.236847 0.237104 0.260769 0.392760 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 O O O O C C C C C C C C C C -0.239571 -0.233527 -0.029937 -0.187113 0.299433 0.355921 -0.068141 -0.079813 -0.120480 -0.091395 0.123308 0.164198 -0.056346 0.163462 0.00000 1.03532165e+00 5.76167328e-02 7.65387693e-03 1.98602454e+02 1.62617079e+00 1.21589729e+02 -1.14656771e-01 3.09482201e-02 5.76471235e+01 -5.4939 -4.4274 -0.0007 0.0003 0.0008 2.9747 26.3002 34.2013 68.7848 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 26.2987 34.0073 68.7834 78.8281 109.7500 137.0159 156.3822 179.5876 211.2878 282.1406 303.8772 376.1361 414.4670 451.3840 491.4926 497.0129 511.7187 544.3002 588.6701 589.8859 628.6659 628.7118 693.7327 737.5826 810.5825 827.6618 841.6441 879.2452 946.6188 966.9492 985.1814 998.9653 1004.6632 1005.3090 1026.4892 1055.1495 1073.6732 1122.0795 1177.1300 1202.3490 1235.9597 1258.7899 1278.3489 1304.7058 1363.8250 1370.8154 1384.9591 1425.8765 1447.9890 1450.2888 1463.6953 1498.0908 1566.1361 1591.7483 1622.9092 1706.3633 2968.4939 2984.5724 3026.5273 3068.9515 3125.2630 3146.5814 3150.5199 3166.0010 3174.8292 3527.8970 11.3327 5.2173 3.8256 6.6815 5.9727 2.6945 1.0359 7.1632 5.1340 5.9348 7.1729 4.3374 2.9551 5.4572 3.0141 4.6733 1.7797 5.0364 4.4854 2.3317 6.1367 1.5419 5.5423 3.5612 6.8282 1.2551 1.5936 4.0823 2.1746 1.3416 1.3654 3.1191 1.8846 4.6530 1.8226 2.7600 2.4088 1.3116 1.2101 1.0771 3.1242 1.7908 3.4030 1.3468 2.0438 1.4758 2.4678 4.0798 1.1094 1.0994 1.0498 2.5108 6.9585 7.0543 6.8376 9.3954 1.0555 1.0375 1.1041 1.0969 1.0990 1.0877 1.0879 1.0957 1.0968 1.0643 0.0046 0.0036 0.0107 0.0245 0.0424 0.0298 0.0149 0.1361 0.1350 0.2783 0.3903 0.3616 0.2991 0.6551 0.4290 0.6802 0.2746 0.8791 0.9158 0.4780 1.4290 0.3591 1.5715 1.1415 2.6433 0.5066 0.6651 1.8594 1.1481 0.7390 0.7808 1.8339 1.1207 2.7707 1.1315 1.8105 1.6360 0.9730 0.9879 0.9175 2.8119 1.6718 3.2765 1.3507 2.2398 1.6340 2.7889 4.8872 1.3705 1.3625 1.3251 3.3200 10.0560 10.5306 10.6106 16.1179 5.4799 5.4452 5.9585 6.0869 6.3247 6.3450 6.3624 6.4711 6.5137 7.8049 1.3602 0.9208 6.8059 3.9517 0.4085 9.6680 0.2677 0.9453 2.8045 1.5860 0.3472 4.1120 0.0453 19.4778 2.2722 3.0074 46.1136 1.5166 66.9063 11.4421 6.7292 134.5741 4.2442 0.4536 8.8699 2.2026 87.5203 0.9791 48.9084 0.0149 1.6921 6.6350 4.7361 340.6884 1.3489 132.8412 1.3479 14.1423 150.2067 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