Gaussian 09 GINC-KIMIK2068 CBGUSER 000222536 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.0618 0 1 AuxInfo=1/0/N:9,10,6,7,8,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:4.3,5.3,7.1,8.1/rA:20OOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;s1s2;s5;s1s3;s2s4;s7;s8;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2318.inp" -scrdir="/scratch/" chk=000222536.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000222536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 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 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 5 5 6 6 6 7 8 9 9 9 10 10 10 5 7 5 8 7 8 6 11 12 13 14 9 10 15 16 17 18 19 20 1.4462 1.3883 1.4546 1.3883 1.2046 1.2052 1.5081 1.1092 1.0984 1.0984 1.1015 1.4869 1.4856 1.1022 1.1027 1.1016 1.1025 1.1033 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 1 1 1 2 2 6 5 5 5 12 12 13 1 1 3 2 2 4 7 7 7 15 15 16 8 8 8 18 18 19 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 2 6 11 6 11 11 12 13 14 13 14 14 3 9 9 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 119.9186 118.9501 102.6643 105.2236 111.1483 108.2686 110.6904 117.6743 111.4123 111.0393 111.141 108.4487 107.1397 107.4812 121.7943 108.2861 129.9137 121.1144 108.6931 130.1688 110.5967 112.4693 110.863 107.4957 107.1951 108.0065 112.438 110.3498 111.037 107.3319 108.2419 107.2291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 8 8 8 5 5 1 1 1 2 2 2 11 11 11 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 7 7 5 5 5 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 2 6 11 3 9 1 6 11 4 10 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 18 19 20 18 19 20 -80.3237 166.4649 38.0489 -3.2467 177.5573 132.1932 -116.8541 13.4988 9.5502 -172.0512 -58.1397 -179.1395 61.2688 -167.3542 71.6459 -47.9458 66.2572 -54.7426 -174.3343 -117.1263 3.0709 124.1098 63.7646 -176.0382 -54.9993 -9.8317 109.9651 -131.2764 168.374 -71.8292 46.9294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3103 LenP2D= 10900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.29D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00048 0.00153 0.00291 0.01035 0.02047 0.02236 0.04377 0.04953 0.05165 0.05839 0.05906 0.06804 0.07118 0.07481 0.07552 0.07754 0.09943 0.14683 0.15749 0.15984 0.16004 0.16051 0.16090 0.16158 0.16618 0.16764 0.19528 0.19856 0.23132 0.24251 0.25012 0.25527 0.26083 0.27954 0.30319 0.31956 0.32935 0.33000 0.33373 0.33436 0.33466 0.33522 0.33783 0.33815 0.33874 0.34112 0.34259 0.34993 0.41822 0.44466 0.47236 0.90129 1.00475 RFO step: Lambda=-1.29647981D-08. 1 2 0.00044910 0.00000014 0.00000011 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.77644 2.67703 2.80389 2.67064 2.35646 2.35852 2.86674 2.08780 2.08478 2.08404 2.08307 2.85367 2.85298 2.08797 2.08327 2.07762 2.08162 2.08892 2.07846 2.03016 2.03490 1.84652 1.87745 1.92676 1.92673 1.88507 1.99578 1.92146 1.91191 1.92557 1.89791 1.90154 1.90512 2.14456 1.91765 2.22090 2.14625 1.92123 2.21571 1.91059 1.93049 1.91598 1.87338 1.90589 1.92688 1.93545 1.90028 1.91763 1.88016 1.93158 1.89773 -1.27559 2.94812 0.75967 -0.03334 3.09581 2.36588 -1.89105 0.30262 0.17375 -2.96732 -1.05488 -3.14110 1.04443 -3.06175 1.13522 -0.96243 1.09175 -0.99446 -3.09212 -1.24494 0.81583 2.94642 1.88353 -2.33889 -0.20830 -0.65176 1.41393 -2.79269 2.49038 -1.72712 0.34945 -0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00005 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00004 -0.00002 0.00008 -0.00001 -0.00006 -0.00001 -0.00004 0.00001 -0.00003 0.00004 0.00002 -0.00017 -0.00015 -0.00019 0.00027 0.00029 -0.00012 -0.00013 -0.00013 0.00019 0.00026 -0.00017 -0.00017 -0.00019 -0.00019 -0.00019 -0.00020 -0.00014 -0.00015 -0.00016 -0.00033 -0.00023 -0.00034 -0.00031 -0.00021 -0.00032 0.00025 0.00019 0.00020 0.00032 0.00026 0.00028 -0.00015 0.00010 0.00011 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00004 -0.00007 -0.00003 0.00006 0.00002 0.00000 0.00003 -0.00007 0.00006 -0.00008 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00006 0.00007 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00005 -0.00009 0.00002 -0.00005 0.00010 -0.00003 -0.00023 -0.00024 -0.00021 -0.00042 -0.00031 0.00059 0.00065 0.00057 -0.00010 -0.00001 -0.00005 -0.00007 -0.00002 -0.00005 -0.00007 -0.00002 -0.00003 -0.00005 0.00000 -0.00005 0.00001 -0.00003 0.00006 0.00012 0.00008 0.00003 -0.00005 -0.00014 0.00013 0.00005 -0.00004 -0.00017 0.00015 0.00013 -0.00002 -0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00004 -0.00002 -0.00005 -0.00007 0.00000 0.00006 0.00003 -0.00003 -0.00001 -0.00004 0.00005 -0.00006 -0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00005 0.00008 -0.00002 0.00000 0.00002 0.00005 -0.00003 -0.00002 0.00013 -0.00002 -0.00010 0.00004 -0.00013 0.00003 -0.00007 0.00014 -0.00001 -0.00040 -0.00040 -0.00040 -0.00015 -0.00002 0.00047 0.00052 0.00044 0.00009 0.00025 -0.00022 -0.00024 -0.00021 -0.00024 -0.00026 -0.00022 -0.00017 -0.00019 -0.00016 -0.00038 -0.00022 -0.00037 -0.00025 -0.00008 -0.00024 0.00029 0.00014 0.00006 0.00046 0.00031 0.00024 2.77627 2.67718 2.80401 2.67062 2.35641 2.35853 2.86675 2.08781 2.08478 2.08403 2.08307 2.85365 2.85297 2.08794 2.08327 2.07765 2.08161 2.08895 2.07845 2.03011 2.03483 1.84652 1.87750 1.92679 1.92670 1.88506 1.99573 1.92151 1.91185 1.92554 1.89793 1.90154 1.90514 2.14453 1.91761 2.22098 2.14624 1.92122 2.21573 1.91064 1.93045 1.91596 1.87351 1.90586 1.92679 1.93549 1.90015 1.91766 1.88009 1.93172 1.89772 -1.27600 2.94773 0.75927 -0.03349 3.09579 2.36634 -1.89053 0.30306 0.17384 -2.96707 -1.05510 -3.14134 1.04423 -3.06198 1.13497 -0.96265 1.09158 -0.99466 -3.09228 -1.24532 0.81562 2.94605 1.88328 -2.33897 -0.20854 -0.65147 1.41407 -2.79263 2.49084 -1.72680 0.34968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.001255 0.000449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.039338e-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 1 1 2 2 3 4 5 5 6 6 6 7 8 9 9 9 10 10 10 5 7 5 8 7 8 6 11 12 13 14 9 10 15 16 17 18 19 20 1.4692 1.4166 1.4838 1.4132 1.247 1.2481 1.517 1.1048 1.1032 1.1028 1.1023 1.5101 1.5097 1.1049 1.1024 1.0994 1.1015 1.1054 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 1 1 1 2 2 6 5 5 5 12 12 13 1 1 3 2 2 4 7 7 7 15 15 16 8 8 8 18 18 19 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 2 6 11 6 11 11 12 13 14 13 14 14 3 9 9 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 116.3198 116.591 105.798 107.5697 110.3954 110.3936 108.0065 114.3495 110.0918 109.5445 110.3269 108.7422 108.95 109.1554 122.874 109.8734 127.2482 122.9712 110.0782 126.9506 109.4686 110.6088 109.7776 107.3368 109.1992 110.4023 110.8933 108.8779 109.872 107.7252 110.6713 108.7319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 8 8 8 5 5 1 1 1 2 2 2 11 11 11 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 5 5 5 7 7 5 5 5 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 2 6 11 3 9 1 6 11 4 10 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 18 19 20 18 19 -73.0862 168.915 43.5256 -1.9102 177.3768 135.5547 -108.349 17.3388 9.955 -170.015 -60.4402 -179.9716 59.8416 -175.4251 65.0434 -55.1434 62.5529 -56.9785 -177.1653 -71.3296 46.7438 168.8176 107.9181 -134.0085 -11.9346 -37.3431 81.0121 -160.0096 142.6884 -98.9565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0618 AuxInfo=1/0/N:9,10,6,7,8,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:4.3,5.3,7.1,8.1/rA:20OOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;s1s2;s5;s1s3;s2s4;s7;s8;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.264924 0.000000 2.267286 3.128463 0.000000 3.893619 2.260332 3.665072 0.000000 1.446196 1.454640 2.754620 2.732547 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0.07229 -0.08031 0.01429 0.02353 -0.12487 0.01915 -0.00762 -0.00894 -0.00513 0.01858 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13237 0.85928 0.95276 0.86932 1.05675 1.15470 1.23299 0.23393 0.32128 0.43182 1.13238 0.85927 0.95238 0.87747 1.12011 1.12669 1.19341 0.29576 0.31048 0.38688 1.13245 0.85922 0.97479 0.83286 1.22970 1.13428 1.04883 0.37698 0.33458 0.27613 1.13245 0.85923 0.97483 0.83095 1.15415 1.17879 1.08034 0.39255 0.39477 0.20577 1.17454 0.81407 0.76810 0.52192 0.68049 0.86771 0.94083 0.01385 0.03366 0.14910 1.17418 0.81430 0.72823 0.67944 0.93881 0.86684 0.93680 0.22066 0.12666 0.21480 1.17460 0.81402 0.81640 0.17928 0.88137 0.77899 0.80929 0.04045 0.09713 0.09938 1.17460 0.81402 0.81638 0.17977 0.77922 0.80871 0.88037 0.08668 0.09392 0.05593 1.17413 0.81435 0.72730 0.71099 0.88320 0.95280 0.92606 0.15842 0.22755 0.20185 1.17413 0.81435 0.72754 0.70765 0.93495 0.91242 0.91474 0.20682 0.19207 0.18862 0.50271 0.22388 0.50844 0.25944 0.50904 0.26131 0.50637 0.24807 0.50295 0.24810 0.50468 0.23385 0.50349 0.24874 0.50480 0.23608 0.50173 0.24266 0.50418 0.25031 1.0326 -1.0024 2.7802 3.1306 -51.6090 -54.8577 -64.1251 -1.4962 -3.4140 5.9145 5.2549 2.0062 -7.2612 -1.4962 -3.4140 5.9145 25.8417 -3.2592 13.6060 -9.7483 8.7666 21.2777 7.1979 -5.0006 7.8031 0.2615 -1202.5229 -562.4381 -240.3994 42.4280 -35.5267 33.2088 11.2912 -11.9086 10.3621 -309.7870 -279.7618 -140.3862 23.5700 2.5574 14.3496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,6,7,8,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:4.3,5.3,7.1,8.1/rA:20OOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;s1s2;s5;s1s3;s2s4;s7;s8;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.355236 0.000000 2.340829 3.023267 0.000000 4.017891 2.339821 3.680809 0.000000 1.469229 1.483752 2.758391 2.778317 0.000000 2.409479 2.464054 4.227388 3.633753 1.517014 0.000000 1.416621 2.975266 1.246984 4.279619 2.451755 3.719890 0.000000 3.532516 1.413242 3.405802 1.248075 2.464953 3.427279 3.830448 0.000000 2.396171 4.262200 2.472828 5.776425 3.761821 4.786192 1.510095 5.236018 0.000000 4.581346 2.396143 4.228452 2.470292 3.770209 4.687136 4.698849 1.509734 5.931708 0.000000 2.123825 2.106091 2.527537 2.323148 1.104816 2.214499 2.634383 2.491424 4.071972 3.940478 0.000000 2.660229 3.420974 4.542933 4.386057 2.160617 1.103216 3.935136 4.354782 4.842804 5.692568 2.579698 0.000000 3.373406 2.751174 4.857633 3.312775 2.153352 1.102826 4.570652 3.320025 5.766641 4.585410 2.536845 1.793086 0.000000 2.658447 2.683501 4.732426 4.337039 2.162914 1.102311 4.044679 3.850757 4.894858 4.860160 3.115771 1.794994 1.796971 0.000000 2.746046 4.311012 3.104844 6.123040 4.098224 5.037320 2.147884 5.378006 1.104908 5.852836 4.627315 5.239409 6.028641 4.915482 0.000000 2.572656 4.786573 3.242088 6.321972 4.002109 4.745385 2.160476 5.868609 1.102419 6.716012 4.337902 4.569920 5.791281 4.837084 1.778227 0.000000 3.337148 5.015085 2.645608 6.260172 4.581644 5.728832 2.147718 5.798838 1.099431 6.413418 4.697727 5.765813 6.657229 5.926722 1.796812 1.808074 0.000000 4.714262 2.519977 4.794599 3.274777 3.995901 4.686913 5.016524 2.163072 6.113485 1.101548 4.434658 5.757012 4.621950 4.610067 5.858424 6.853717 6.708726 0.000000 4.632269 2.820748 3.839878 3.043962 4.115580 5.262724 4.428794 2.140364 5.537048 1.105408 4.234266 6.198768 5.338972 5.436190 5.429425 6.442009 5.867539 1.782350 0.000000 5.548284 3.320154 5.057980 2.657679 4.592154 5.411098 5.656251 2.148931 6.943372 1.099875 4.602813 6.407417 5.116709 5.661866 6.917918 7.726439 7.371572 1.810667 1.792357 0.000000 1.8761594 0.8744526 0.7063353 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3098 LenP2D= 10833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.591316309496 -534.519878592468 0.071437717027 -534.764906831861 -0.245028239392 -534.778210071977 -0.013303240116 -534.890723495911 -0.112513423934 -534.896215936074 -0.005492440162 -534.896422825303 -0.000206889229 -534.896441372032 -0.000018546729 -534.896445939317 -0.000004567285 -534.896472996704 -0.000027057386 -534.896473063277 -0.000000066574 -534.896473065317 -0.000000002039 -534.896473090032 -0.000000024716 -534.896473097079 -0.000000007047 -534.896473097250 -0.000000000171 -534.896473097266 -0.000000000016 -534.896473097268 -0.000000000003 -534.896473097 17 5.331663566275e+02 -2.376370768012e+03 7.471820988221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27398323. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06254599e-01 -3.94361825e-01 1.09383184e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010265681 -0.020411961 0.010825475 0.002573092 0.000196645 0.015606761 -0.019951006 0.046793131 -0.048086582 -0.021813323 -0.001490115 -0.066216231 0.003213774 -0.002063170 0.003102759 -0.004535966 -0.011309618 -0.001952231 0.014560000 -0.034544289 0.033854671 0.012356983 0.000641207 0.046605174 0.018950441 0.002118018 0.009791100 -0.010042982 0.014293700 0.012786085 -0.002252971 -0.001969224 0.002827419 0.002221710 -0.000852500 -0.003532378 -0.003064150 -0.000064411 -0.002654804 0.001038791 0.004146876 0.000870974 -0.000482167 0.002776469 -0.001005360 -0.003319299 0.000574510 -0.002410934 0.000176191 0.002043317 -0.002376885 0.001421871 -0.002078273 -0.002968202 0.000089226 0.000845402 -0.002356487 -0.001405896 0.000354288 -0.002710325 0.066216231 0.016718588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.909376546560 -534.909386642528 -0.000010095968 -534.909386484810 0.000000157718 -534.909386665837 -0.000000181027 -534.909386668337 -0.000000002500 -534.909386669322 -0.000000000985 -534.909386669354 -0.000000000032 -534.909386669357 -0.000000000002 -534.909386669 8 5.325367826307e+02 -2.360596083634e+03 7.397174831942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27397077. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814132 -18.808857 -18.772085 -18.765742 -10.041045 -10.036521 -10.019990 -9.915365 -9.909844 -9.903321 -1.029716 -1.003069 -0.950694 -0.926474 -0.730189 -0.691217 -0.676361 -0.594285 -0.545173 -0.512128 -0.452406 -0.441642 -0.429931 -0.418136 -0.412506 -0.401168 -0.383593 -0.377219 -0.370650 -0.356838 -0.355785 -0.345385 -0.331877 -0.324354 -0.303993 -0.277776 -0.264883 -0.237153 -0.231513 -0.057436 -0.049745 0.057352 0.064805 0.090073 0.098983 0.103746 0.117590 0.129147 0.132572 0.151837 0.154691 0.160236 0.166025 0.167713 0.174877 0.181323 0.187092 0.197752 0.227597 0.240749 0.249185 0.256194 0.259514 0.266509 0.269105 0.276310 0.299915 0.342234 0.351746 0.368348 0.372936 0.384707 0.416800 0.422412 0.480045 0.495789 0.515782 0.527190 0.602706 0.606807 0.638758 0.659599 0.687381 0.729395 0.787303 0.796429 0.809310 0.832636 0.852329 0.879995 0.890427 0.904200 0.912519 0.968635 0.992638 1.049597 1.061287 1.072680 1.078250 1.083633 1.096174 1.099782 1.164060 1.249075 1.255986 1.285166 1.592419 1.625848 1.646156 1.779915 22.347621 22.366190 22.451516 22.597128 22.605436 22.615092 41.475611 41.501354 41.514340 41.534934 29.115288 29.115414 29.116987 29.117114 15.958212 15.958490 15.961335 15.954800 15.954893 15.955180 2.410215 2.555358 2.770552 2.892754 1.656629 1.528391 1.490040 1.688766 1.943976 1.501366 1.609050 1.702205 1.605372 1.360439 1.633879 1.913584 1.377423 1.240701 1.308167 1.348792 1.300622 1.570431 1.713458 2.140121 2.110780 2.360112 2.414525 2.439174 2.473798 2.259983 2.274119 2.197204 2.500969 1.403182 1.423941 1.435737 1.238044 1.332054 1.200618 1.239440 1.557006 1.205515 1.120404 1.245909 1.673575 1.194687 1.581222 2.060612 1.255655 1.242069 1.351048 1.394806 1.375711 1.687506 1.359870 1.599525 1.388183 1.915657 1.933117 2.336966 2.209003 1.866267 2.524436 2.071888 3.127636 2.661319 2.806264 1.847987 2.423163 2.529936 2.524557 2.546532 2.550987 2.709502 2.683114 2.712406 2.681226 2.849391 2.965053 2.905559 2.980224 2.854134 2.839505 2.849588 2.777872 2.574509 2.650609 2.589147 2.565480 2.676054 2.683715 2.689284 2.675692 2.795958 2.665143 3.117100 5.135712 5.183150 5.227001 5.215896 57.404929 57.404787 57.404766 57.387172 57.386586 57.385303 105.850187 105.845678 105.847334 105.845813 5.325367826307D+02 PT1762.300S Mon Dec 4 15:22:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C H H H H H H H H H H -0.245197 -0.254827 -0.199839 -0.203838 0.035729 -0.700722 0.309095 0.310388 -0.776651 -0.773307 0.273408 0.232116 0.229649 0.245560 0.248958 0.261470 0.247771 0.259120 0.255609 0.245507 0.00000 -10.03652 -10.01999 -9.91537 -9.90984 -9.90332 -1.02972 -1.00307 -0.95069 -0.92647 -0.73019 -0.69122 -0.67636 -0.59428 -0.54517 -0.51213 -0.45241 -0.44164 -0.42993 -0.41814 -0.41251 -0.40117 -0.38359 -0.37722 -0.37065 -0.35684 -0.35579 -0.34538 -0.33188 -0.32435 -0.30399 -0.27778 -0.26488 -0.23715 -0.23151 -0.05744 -0.04974 0.05735 0.06480 0.09007 0.09898 0.10375 0.11759 0.12915 0.13257 0.15184 0.15469 0.16024 0.16602 0.16771 0.17488 0.18132 0.18709 0.19775 0.22760 0.24075 0.24918 0.25619 0.25951 0.26651 0.26911 0.27631 0.29992 0.34223 0.35175 0.36835 0.37294 0.38471 0.41680 0.42241 0.48005 0.49579 0.51578 0.52719 0.60271 0.60681 0.63876 0.65960 0.68738 0.72939 0.78730 0.79643 0.80931 0.83264 0.85233 0.87999 0.89043 0.90420 0.91252 0.96863 0.99264 1.04960 1.06129 1.07268 1.07825 1.08363 1.09617 1.09978 1.16406 1.24908 1.25599 1.28517 1.59242 1.62585 1.64616 1.77992 22.34762 22.36619 22.45152 22.59713 22.60544 22.61509 41.47561 41.50135 41.51434 41.53493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81413 -18.80886 -18.77208 -18.76574 -10.04104 -10.03652 -10.01999 -9.91537 -9.90984 -9.90332 -1.02972 -1.00307 -0.95069 -0.92647 -0.73019 -0.69122 -0.67636 -0.59428 -0.54517 -0.51213 -0.45241 -0.44164 -0.42993 -0.41814 -0.41251 -0.40117 -0.38359 -0.37722 -0.37065 -0.35684 -0.35579 -0.34538 -0.33188 -0.32435 -0.30399 -0.27778 -0.26488 -0.23715 -0.23151 -0.05744 -0.04974 0.05735 0.06480 0.09007 0.09898 0.10375 0.11759 0.12915 0.13257 0.15184 0.15469 0.16024 0.16602 0.16771 0.17488 0.18132 0.18709 0.19775 0.22760 0.24075 0.24918 0.25619 0.25951 0.26651 0.26911 0.27631 0.29992 0.34223 0.35175 0.36835 0.37294 0.38471 0.41680 0.42241 0.48005 0.49579 0.51578 0.52719 0.60271 0.60681 0.63876 0.65960 0.68738 0.72939 0.78730 0.79643 0.80931 0.83264 0.85233 0.87999 0.89043 0.90420 0.91252 0.96863 0.99264 1.04960 1.06129 1.07268 1.07825 1.08363 1.09617 1.09978 1.16406 1.24908 1.25599 1.28517 1.59242 1.62585 1.64616 1.77992 22.34762 22.36619 22.45152 22.59713 22.60544 22.61509 41.47561 41.50135 41.51434 41.53493 0.58053 -0.00010 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07843 0.04813 0.05904 0.06486 0.01341 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0.09730 -0.47785 0.42514 -0.38681 -0.09871 0.54128 0.25701 -0.43579 -0.21042 0.07008 0.07158 0.33947 0.16015 -0.19294 -0.05154 0.11260 -0.19345 -0.16332 0.31987 -0.47397 -0.06535 0.36889 0.02361 -0.03622 -0.23073 -0.08151 -0.07889 -0.77058 -0.38653 0.63699 0.01334 -1.00795 0.30390 -0.82771 -0.16645 0.17730 -0.65979 -0.79677 -0.63024 -0.12032 -1.13117 1.34973 -0.56193 0.05232 -0.31440 -0.25126 0.10116 0.12923 -0.12827 -0.17639 -0.08108 0.05574 -0.05679 0.00294 0.03783 -0.12483 0.00535 -0.01010 -0.00290 -0.02929 0.01380 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13243 0.85924 0.95468 0.89248 1.04392 1.13630 1.23350 0.24401 0.31775 0.43657 1.13243 0.85925 0.95306 0.89835 1.10224 1.13036 1.17893 0.29278 0.32631 0.38908 1.13255 0.85914 0.97824 0.85737 1.23063 1.12032 1.02327 0.37694 0.34070 0.31028 1.13254 0.85915 0.97806 0.85489 1.14736 1.17783 1.04981 0.40239 0.40178 0.23335 1.17458 0.81404 0.76627 0.52245 0.67386 0.85537 0.93967 0.01110 0.03119 0.14507 1.17419 0.81432 0.72755 0.68872 0.93597 0.86021 0.93875 0.21384 0.12345 0.21329 1.17471 0.81402 0.81650 0.22165 0.88236 0.76624 0.76685 0.03339 0.09365 0.11829 1.17472 0.81403 0.81715 0.21797 0.76150 0.80945 0.84231 0.09104 0.09668 0.06151 1.17416 0.81433 0.72734 0.71683 0.86422 0.95245 0.93164 0.14739 0.21690 0.20693 1.17417 0.81434 0.72802 0.71256 0.93257 0.89183 0.92342 0.20631 0.17491 0.19116 0.50571 0.22455 0.50635 0.26321 0.50631 0.25873 0.50630 0.25323 0.50149 0.24487 0.50339 0.24645 0.50486 0.24765 0.50432 0.24760 0.50075 0.23999 0.50490 0.24964 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C H H H H H H H H H H -0.250885 -0.262802 -0.229450 -0.237160 0.066383 -0.690277 0.312333 0.313643 -0.752205 -0.749277 0.269741 0.230442 0.234963 0.240474 0.253632 0.250156 0.247483 0.248079 0.259264 0.245462 0.00000 5.30665740e-01 -3.65931056e-01 1.02233006e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3488 -0.9301 2.5985 3.0719 -51.8872 -54.7964 -63.9998 -1.7097 -3.8303 4.8938 5.0073 2.0981 -7.1054 -1.7097 -3.8303 4.8938 30.9838 -1.3959 6.8663 -9.8650 13.2060 18.1425 7.8899 -1.9579 3.3782 1.5807 -1259.7856 -594.4146 -217.8933 33.2436 -36.6976 29.6730 16.1695 -17.9371 14.5768 -312.8125 -283.1316 -141.4695 17.1052 -3.2751 14.1049 0 -534.9093867 6.001E-9 1.762E-5 3.7228012,1.5598573,-5.2826585,-1.2711052,-2.847744,3.6384484 C01 [X(C6H10O4)] 0.5306657 -0.3659311 1.0223301 @ -0.000041280 -0.000046021 -0.000003551 -0.000002172 -0.000001076 0.000028820 0.000013673 -0.000032119 0.000013876 0.000009602 0.000001529 0.000010560 0.000042602 0.000014605 0.000004542 0.000000671 -0.000007336 -0.000003405 -0.000000074 0.000072813 -0.000026454 -0.000028927 0.000014191 -0.000021625 -0.000010761 -0.000016811 0.000020939 -0.000021094 -0.000021697 0.000006741 0.000002781 -0.000006309 -0.000003497 -0.000002190 -0.000002811 0.000004404 -0.000001601 0.000006981 0.000002912 0.000000631 0.000002258 0.000002414 -0.000000868 0.000004122 -0.000007779 0.000002132 0.000001165 -0.000008694 0.000006239 -0.000001986 -0.000004995 0.000011397 0.000008205 -0.000003189 0.000010609 0.000005546 -0.000003319 0.000008630 0.000004753 -0.000008699 136.0618 AuxInfo=1/0/N:9,10,6,7,8,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:4.3,5.3,7.1,8.1/rA:20OOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;s1s2;s5;s1s3;s2s4;s7;s8;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000222536 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:9,10,6,7,8,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:4.3,5.3,7.1,8.1/rA:20OOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;s1s2;s5;s1s3;s2s4;s7;s8;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32550.inp" -scrdir="/scratch/" chk=000222536-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 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 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000024 0.092360 0.035502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.462658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.4324263071 120 280 120 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,6,7,8,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:4.3,5.3,7.1,8.1/rA:20OOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;s1s2;s5;s1s3;s2s4;s7;s8;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.355236 0.000000 2.340829 3.023267 0.000000 4.017891 2.339821 3.680810 0.000000 1.469230 1.483752 2.758392 2.778317 0.000000 2.409479 2.464054 4.227388 3.633753 1.517014 0.000000 1.416622 2.975266 1.246983 4.279619 2.451755 3.719890 0.000000 3.532516 1.413242 3.405802 1.248076 2.464953 3.427279 3.830448 0.000000 2.396172 4.262200 2.472827 5.776425 3.761822 4.786192 1.510095 5.236017 0.000000 4.581346 2.396143 4.228453 2.470293 3.770209 4.687136 4.698849 1.509734 5.931708 0.000000 2.123825 2.106091 2.527537 2.323148 1.104816 2.214499 2.634382 2.491424 4.071972 3.940478 0.000000 2.660229 3.420975 4.542933 4.386057 2.160616 1.103217 3.935136 4.354782 4.842805 5.692568 2.579698 0.000000 3.373405 2.751174 4.857633 3.312775 2.153351 1.102826 4.570652 3.320025 5.766641 4.585410 2.536845 1.793086 0.000000 2.658446 2.683500 4.732425 4.337039 2.162914 1.102311 4.044680 3.850757 4.894858 4.860160 3.115771 1.794995 1.796970 0.000000 2.746046 4.311012 3.104843 6.123040 4.098224 5.037320 2.147884 5.378005 1.104909 5.852836 4.627315 5.239409 6.028641 4.915482 0.000000 2.572656 4.786573 3.242087 6.321972 4.002110 4.745385 2.160476 5.868608 1.102418 6.716012 4.337902 4.569920 5.791281 4.837084 1.778227 0.000000 3.337148 5.015085 2.645607 6.260172 4.581645 5.728832 2.147718 5.798838 1.099431 6.413418 4.697727 5.765813 6.657229 5.926722 1.796813 1.808073 0.000000 4.714262 2.519977 4.794599 3.274777 3.995901 4.686912 5.016523 2.163072 6.113485 1.101548 4.434658 5.757013 4.621950 4.610067 5.858424 6.853717 6.708726 0.000000 4.632269 2.820749 3.839878 3.043963 4.115581 5.262724 4.428793 2.140365 5.537048 1.105409 4.234267 6.198769 5.338972 5.436190 5.429425 6.442009 5.867539 1.782351 0.000000 5.548285 3.320155 5.057980 2.657679 4.592155 5.411098 5.656251 2.148932 6.943372 1.099875 4.602814 6.407418 5.116710 5.661866 6.917918 7.726440 7.371573 1.810667 1.792358 0.000000 C6H10O4 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 0 136.0618 AuxInfo=1/0/N:9,10,6,7,8,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:4.3,5.3,7.1,8.1/rA:20OOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;s1s2;s5;s1s3;s2s4;s7;s8;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.8761594 0.8744525 0.7063353 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3098 LenP2D= 10833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.598752854673 -534.683588477876 -0.084835623203 -534.720111054646 -0.036522576770 -534.353845293967 0.366265760679 -534.888493925472 -0.534648631505 -534.908170281695 -0.019676356223 -534.909268542435 -0.001098260740 -534.909290454602 -0.000021912167 -534.909316121478 -0.000025666876 -534.909320157572 -0.000004036094 -534.909382812795 -0.000062655223 -534.909382725835 0.000000086960 -534.909382891682 -0.000000165847 -534.909382893495 -0.000000001813 -534.909382909898 -0.000000016403 -534.909382910008 -0.000000000110 -534.909382910020 -0.000000000011 -534.909382910 17 5.325368470195e+02 -2.360596235162e+03 7.397175789258e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27397277. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27391361. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.01D-15 1.59D-09 XBig12= 8.04D+01 3.80D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.01D-15 1.59D-09 XBig12= 3.21D+01 1.49D+00. 60 vectors produced by pass 2 Test12= 5.01D-15 1.59D-09 XBig12= 9.85D-02 3.68D-02. 60 vectors produced by pass 3 Test12= 5.01D-15 1.59D-09 XBig12= 2.99D-05 5.60D-04. 36 vectors produced by pass 4 Test12= 5.01D-15 1.59D-09 XBig12= 1.39D-09 3.76D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.59D-09 XBig12= 7.10D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 279 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.182 2.853 78.584 -5.094 -0.458 66.351 127.135 11.414 125.075 -23.314 -11.374 130.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT496.600S Mon Dec 4 15:24:55 2017 -18.81413 -18.80884 -18.77209 -18.76573 -10.04105 -10.03652 -10.01999 -9.91536 -9.90985 -9.90332 -1.02971 -1.00307 -0.95069 -0.92647 -0.73019 -0.69122 -0.67636 -0.59429 -0.54517 -0.51213 -0.45241 -0.44164 -0.42993 -0.41814 -0.41250 -0.40117 -0.38359 -0.37722 -0.37065 -0.35684 -0.35579 -0.34539 -0.33187 -0.32435 -0.30399 -0.27777 -0.26488 -0.23715 -0.23151 -0.05744 -0.04974 0.05735 0.06480 0.09007 0.09898 0.10374 0.11758 0.12915 0.13257 0.15184 0.15468 0.16024 0.16603 0.16771 0.17488 0.18133 0.18710 0.19775 0.22763 0.24074 0.24918 0.25619 0.25952 0.26651 0.26909 0.27631 0.29989 0.34224 0.35173 0.36836 0.37293 0.38478 0.41680 0.42240 0.48006 0.49579 0.51578 0.52719 0.60270 0.60681 0.63876 0.65959 0.68739 0.72935 0.78732 0.79645 0.80930 0.83263 0.85232 0.87997 0.89042 0.90418 0.91253 0.96861 0.99265 1.04960 1.06128 1.07268 1.07825 1.08363 1.09618 1.09979 1.16404 1.24908 1.25597 1.28515 1.59242 1.62585 1.64617 1.77991 22.34762 22.36619 22.45152 22.59713 22.60543 22.61509 41.47562 41.50136 41.51435 41.53494 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C H H H H H H H H H H -0.250838 -0.262780 -0.229448 -0.237177 0.066225 -0.690313 0.312361 0.313657 -0.752185 -0.749243 0.269772 0.230449 0.234987 0.240481 0.253630 0.250147 0.247485 0.248075 0.259252 0.245461 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.250838 -0.262780 -0.229448 -0.237177 0.335998 0.015604 0.312361 0.313657 -0.000923 0.003546 0.00000 5.89030958e-01 3.68706762e-01 -9.88902610e-01 8.91824519e+01 2.85321285e+00 7.85835450e+01 -5.09433086e+00 -4.58165778e-01 6.63509358e+01 -14.2333 -2.7460 -0.0006 -0.0004 0.0005 9.6861 24.0310 55.3506 58.6096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8570 55.3074 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1.4887 1.0745 3.3507 2.3564 1.1599 1.0143 1.0592 1.0691 1.5642 1.2446 1.8973 2.3012 3.1746 1.3189 1.3857 1.4043 1.4050 1.4861 1.3119 1.3117 1.3092 1.3130 1.3129 1.3235 15.7802 16.3917 5.5283 5.5192 5.5296 5.9728 6.1963 6.2002 6.2659 6.3065 6.4121 6.4153 0.2882 3.6245 1.8385 0.3890 1.7355 5.6972 3.5179 2.5011 4.7640 0.5782 3.1545 13.9538 15.8317 0.2570 6.1237 4.5352 0.7361 6.3018 21.8798 22.2735 245.3542 58.9683 87.8069 28.9708 11.2013 12.4220 79.5440 198.8953 30.1709 209.2464 260.5531 3.0317 2.0024 58.7171 57.2284 24.0989 33.6574 19.7109 18.9849 16.5273 14.0469 7.6111 83.8922 275.6681 3.0042 6.9048 1.4143 5.6625 6.8864 7.0913 18.6637 13.6002 9.1214 8.5995 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 -0.04 -0.03 0.05 -0.16 0.02 0.25 0.00 0.10 -0.21 0.24 -0.11 0.02 -0.13 0.04 -0.08 -0.13 0.13 0.14 0.01 0.00 -0.11 0.07 -0.05 0.10 0.08 -0.10 -0.15 0.06 -0.01 0.06 -0.20 0.03 -0.11 -0.11 0.16 -0.10 -0.21 0.18 -0.12 -0.05 0.14 0.02 0.02 -0.09 0.05 0.14 -0.21 0.21 0.14 -0.09 0.04 -0.07 -0.06 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