Gaussian 09 GINC-KIMIK2073 CBGUSER 000141201 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:20CCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s1s5;s2;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23955.inp" -scrdir="/scratch/" chk=000141201.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 000141201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 3 4 5 6 3 4 7 8 9 10 11 12 6 13 14 15 16 8 17 18 19 20 1.4782 1.4782 1.498 1.4946 1.4782 1.4781 1.498 1.4947 1.0928 1.0946 1.0945 1.0928 1.5047 1.0829 1.0829 1.0831 1.083 1.5048 1.083 1.083 1.083 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 3 3 3 4 4 1 1 1 2 2 9 1 1 1 2 2 11 1 1 6 6 13 1 1 5 5 15 2 2 8 8 17 2 2 7 7 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 4 5 6 5 6 4 7 8 7 8 2 9 10 9 10 10 2 11 12 11 12 12 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 94.1254 126.1513 125.9979 126.1569 125.9893 94.1289 126.1614 125.9731 126.1573 125.9963 80.0067 116.85 115.5522 116.8503 115.5496 109.6013 80.0107 115.554 116.8424 115.559 116.8462 109.5994 118.283 118.2825 117.6094 117.6096 114.5751 118.2161 118.2221 117.6113 117.6056 114.5727 118.2862 118.2787 117.6135 117.6089 114.5727 118.2162 118.2214 117.61 117.6084 114.5738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 4 4 3 3 4 4 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 4 4 3 3 4 4 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 8 8 8 8 2 9 10 2 9 10 2 9 10 2 11 12 2 11 12 2 11 12 13 14 13 14 15 16 15 16 1 9 10 1 9 10 1 9 10 1 11 12 1 11 12 1 11 12 17 18 17 18 19 20 19 20 15 16 15 16 19 20 19 20 25.5805 140.7208 -88.0708 -116.1657 -1.0255 130.1829 166.8981 -77.9617 53.2468 -25.5827 88.0809 -140.7199 116.1603 -130.1761 1.0232 -166.9053 -53.2418 77.9575 137.8817 -7.7872 7.7751 -137.8938 7.9086 -137.5344 137.5153 -7.9278 -25.5828 -140.7227 88.0714 116.1789 1.039 -130.1668 -166.8905 77.9695 -53.2363 25.5822 -88.0759 140.7154 -116.1819 130.16 -1.0487 166.8765 53.2183 -77.9904 7.75 -137.9127 137.8799 -7.7829 137.507 -7.9372 7.9211 -137.5232 -143.4344 -0.0086 -0.0005 143.4253 -143.4325 -0.002 0.002 143.4325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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= 2628 NPrTT= 13084 LenC2= 2590 LenP2D= 9726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.52D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.01907 0.02188 0.02191 0.02990 0.03081 0.03106 0.03291 0.03387 0.03448 0.03450 0.03807 0.03939 0.04412 0.05232 0.05237 0.05446 0.05614 0.06688 0.06879 0.06969 0.09818 0.10508 0.10613 0.10666 0.11503 0.13176 0.13176 0.13893 0.15920 0.15922 0.16000 0.16000 0.24154 0.28964 0.28994 0.29725 0.31247 0.32091 0.32486 0.34296 0.34299 0.34493 0.34527 0.34722 0.35415 0.35618 0.35629 0.35633 0.35636 0.35640 0.35641 0.35647 0.36018 RFO step: Lambda=-1.00672630D-08. 1 2 3 0.00353865 0.00000589 0.00000000 0.00001749 0.00001713 0.00001713 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.93603 2.93603 2.88255 2.88064 2.93603 2.93603 2.88256 2.88063 2.08873 2.09007 2.09007 2.08873 2.91757 2.06962 2.06962 2.06954 2.06954 2.91757 2.06962 2.06962 2.06954 2.06954 1.60199 2.20653 2.22242 2.20653 2.22241 1.60199 2.20652 2.22246 2.20649 2.22242 1.53750 2.01162 1.99156 2.01160 1.99157 1.90165 1.53750 1.99155 2.01162 1.99157 2.01161 1.90165 2.06425 2.06425 2.05832 2.05832 1.99421 2.06464 2.06464 2.05830 2.05830 1.99334 2.06424 2.06425 2.05831 2.05833 1.99421 2.06463 2.06465 2.05830 2.05830 1.99333 0.06482 2.10946 -1.95363 -2.37133 -0.32668 1.89341 2.54143 -1.69711 0.52298 -0.06482 1.95362 -2.10948 2.37133 -1.89342 0.32667 -2.54143 -0.52299 1.69709 2.36783 -0.16261 0.16260 -2.36784 0.13809 -2.39190 2.39190 -0.13809 -0.06482 -2.10948 1.95362 2.37125 0.32659 -1.89351 -2.54149 1.69704 -0.52306 0.06482 -1.95361 2.10949 -2.37126 1.89350 -0.32659 2.54151 0.52309 -1.69700 0.16269 -2.36776 2.36783 -0.16262 2.39192 -0.13806 0.13803 -2.39196 -2.50981 -0.00090 0.00090 2.50981 -2.50982 -0.00092 0.00089 2.50979 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00011 0.00015 -0.00008 -0.00008 -0.00011 0.00015 0.00005 -0.00008 -0.00008 0.00005 -0.00011 0.00001 0.00001 0.00000 0.00000 -0.00011 0.00001 0.00001 0.00000 0.00000 0.00016 0.00039 -0.00045 0.00039 -0.00045 0.00016 0.00039 -0.00045 0.00039 -0.00045 0.00017 -0.00047 0.00041 -0.00046 0.00041 -0.00002 0.00017 0.00041 -0.00047 0.00041 -0.00046 -0.00002 -0.00002 -0.00002 0.00005 0.00005 -0.00007 -0.00007 -0.00007 0.00006 0.00006 0.00003 -0.00002 -0.00002 0.00005 0.00005 -0.00007 -0.00007 -0.00007 0.00006 0.00006 0.00003 -0.00269 -0.00322 -0.00329 -0.00380 -0.00434 -0.00441 -0.00372 -0.00426 -0.00433 0.00269 0.00329 0.00322 0.00380 0.00441 0.00434 0.00372 0.00433 0.00426 0.00059 0.00081 -0.00081 -0.00059 0.00051 0.00068 -0.00068 -0.00051 0.00269 0.00322 0.00329 0.00381 0.00434 0.00441 0.00373 0.00426 0.00433 -0.00269 -0.00329 -0.00322 -0.00381 -0.00441 -0.00434 -0.00373 -0.00433 -0.00426 -0.00081 -0.00059 0.00059 0.00081 -0.00068 -0.00051 0.00051 0.00068 -0.00014 0.00012 -0.00012 0.00014 -0.00014 0.00012 -0.00012 0.00014 0.00007 0.00007 0.00004 -0.00006 0.00007 0.00007 0.00004 -0.00006 -0.00001 0.00005 0.00005 -0.00001 0.00008 0.00001 0.00001 0.00000 0.00000 0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00006 0.00005 0.00000 -0.00006 0.00004 -0.00005 0.00005 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00004 0.00004 -0.00004 0.00003 0.00003 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00004 0.00004 0.00003 -0.00005 -0.00005 0.00001 -0.00031 -0.00033 -0.00033 -0.00015 -0.00017 -0.00017 -0.00019 -0.00021 -0.00020 0.00031 0.00033 0.00033 0.00015 0.00017 0.00017 0.00019 0.00021 0.00021 -0.00012 -0.00008 0.00008 0.00012 -0.00001 -0.00014 0.00014 0.00001 0.00031 0.00034 0.00033 0.00017 0.00020 0.00019 0.00020 0.00023 0.00023 -0.00031 -0.00034 -0.00034 -0.00017 -0.00019 -0.00019 -0.00021 -0.00024 -0.00024 0.00005 0.00010 -0.00012 -0.00007 0.00013 0.00000 0.00001 -0.00012 0.00005 -0.00009 0.00009 -0.00004 0.00005 -0.00008 0.00009 -0.00004 -0.00001 -0.00001 -0.00006 0.00009 -0.00001 -0.00001 -0.00007 0.00009 0.00004 -0.00003 -0.00003 0.00004 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00009 0.00035 -0.00039 0.00034 -0.00039 0.00009 0.00035 -0.00040 0.00036 -0.00039 0.00010 -0.00047 0.00044 -0.00046 0.00044 -0.00002 0.00010 0.00044 -0.00047 0.00044 -0.00047 -0.00002 -0.00001 -0.00001 0.00009 0.00009 -0.00011 -0.00003 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00009 0.00008 -0.00011 -0.00003 -0.00004 0.00001 0.00002 0.00004 -0.00300 -0.00357 -0.00361 -0.00395 -0.00452 -0.00456 -0.00391 -0.00447 -0.00452 0.00300 0.00362 0.00357 0.00395 0.00457 0.00452 0.00391 0.00453 0.00448 0.00046 0.00072 -0.00072 -0.00046 0.00051 0.00055 -0.00055 -0.00051 0.00300 0.00357 0.00362 0.00398 0.00454 0.00459 0.00393 0.00450 0.00455 -0.00300 -0.00362 -0.00357 -0.00397 -0.00459 -0.00454 -0.00394 -0.00456 -0.00451 -0.00074 -0.00048 0.00046 0.00072 -0.00056 -0.00052 0.00053 0.00057 -0.00009 0.00003 -0.00003 0.00009 -0.00009 0.00004 -0.00003 0.00010 2.93602 2.93602 2.88249 2.88073 2.93602 2.93602 2.88249 2.88073 2.08877 2.09004 2.09005 2.08877 2.91754 2.06963 2.06963 2.06954 2.06954 2.91754 2.06963 2.06963 2.06954 2.06954 1.60207 2.20688 2.22203 2.20688 2.22202 1.60208 2.20687 2.22206 2.20685 2.22203 1.53761 2.01115 1.99200 2.01114 1.99201 1.90163 1.53761 1.99199 2.01115 1.99200 2.01115 1.90163 2.06424 2.06424 2.05841 2.05840 1.99410 2.06461 2.06461 2.05831 2.05831 1.99337 2.06423 2.06424 2.05840 2.05841 1.99410 2.06460 2.06461 2.05832 2.05831 1.99337 0.06181 2.10590 -1.95724 -2.37528 -0.33120 1.88885 2.53751 -1.70158 0.51846 -0.06181 1.95724 -2.10591 2.37528 -1.88885 0.33119 -2.53752 -0.51847 1.70157 2.36829 -0.16189 0.16188 -2.36829 0.13860 -2.39135 2.39135 -0.13860 -0.06181 -2.10591 1.95723 2.37523 0.33113 -1.88891 -2.53756 1.70153 -0.51851 0.06181 -1.95723 2.10591 -2.37524 1.88891 -0.33114 2.53758 0.51854 -1.70151 0.16194 -2.36824 2.36829 -0.16189 2.39136 -0.13858 0.13855 -2.39139 -2.50990 -0.00087 0.00087 2.50990 -2.50991 -0.00088 0.00086 2.50989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.011214 0.003538 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.634561e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 3 4 5 6 3 4 7 8 9 10 11 12 6 13 14 15 16 8 17 18 19 20 1.5537 1.5537 1.5254 1.5244 1.5537 1.5537 1.5254 1.5244 1.1053 1.106 1.106 1.1053 1.5439 1.0952 1.0952 1.0952 1.0952 1.5439 1.0952 1.0952 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 3 3 3 4 4 1 1 1 2 2 9 1 1 1 2 2 11 1 1 6 6 13 1 1 5 5 15 2 2 8 8 17 2 2 7 7 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 4 5 6 5 6 4 7 8 7 8 2 9 10 9 10 10 2 11 12 11 12 12 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 91.7871 126.425 127.3351 126.425 127.3348 91.7871 126.424 127.3377 126.4225 127.3353 88.0925 115.2571 114.1079 115.2564 114.1087 108.9565 88.0925 114.1076 115.2575 114.1083 115.2569 108.9563 118.2727 118.2727 117.9331 117.933 114.2598 118.2953 118.2952 117.9317 117.9318 114.2098 118.2723 118.2731 117.9323 117.9337 114.26 118.2948 118.2959 117.9319 117.9316 114.2095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 4 4 3 3 4 4 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 4 4 3 3 4 4 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 8 8 8 2 9 10 2 9 10 2 9 10 2 11 12 2 11 12 2 11 12 13 14 13 14 15 16 15 16 1 9 10 1 9 10 1 9 10 1 11 12 1 11 12 1 11 12 17 18 17 18 19 20 19 20 15 16 15 16 19 20 19 3.7136 120.8634 -111.9347 -135.8671 -18.7173 108.4846 145.613 -97.2372 29.9647 -3.7136 111.9342 -120.8641 135.8671 -108.4851 18.7166 -145.6132 -29.9654 97.2363 135.6665 -9.3169 9.3163 -135.667 7.9121 -137.0457 137.0458 -7.912 -3.7136 -120.8641 111.9339 135.8625 18.7121 -108.49 -145.6166 97.233 -29.9691 3.7136 -111.9335 120.8647 -135.8634 108.4894 -18.7124 145.6181 29.971 -97.2309 9.3212 -135.6625 135.6665 -9.3172 137.0471 -7.9105 7.9083 -137.0493 -143.8014 -0.0516 0.0517 143.8014 -143.8022 -0.0528 0.051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:20CCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s1s5;s2;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.900500 0.000000 1.478208 1.478240 0.000000 1.478219 1.478104 2.164400 0.000000 1.497994 3.093234 2.653612 2.653688 0.000000 1.494576 3.379500 2.648756 2.648664 1.504656 0.000000 3.093456 1.498048 2.653807 2.653638 3.854100 4.571199 0.000000 3.379608 1.494731 2.648630 2.648783 4.571167 4.834200 1.504812 0.000000 2.199632 2.199663 1.092762 3.109384 2.865147 3.169315 2.865419 3.169168 0.000000 2.186073 2.186070 1.094551 2.698301 3.465729 3.001703 3.465795 3.001328 1.787366 0.000000 2.186041 2.185996 2.698365 1.094471 3.465710 3.001529 3.465644 3.001597 3.768074 2.810500 0.000000 2.199586 2.199525 3.109372 1.092801 2.865148 3.169098 2.865145 3.169475 3.915200 3.768040 1.787312 0.000000 2.225720 3.569026 3.512112 2.896816 1.082875 2.224146 4.118206 4.974939 3.787926 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.17414 0.81409 0.74154 0.37962 0.86235 0.92150 0.89037 -0.11972 -0.05691 -0.03087 1.17414 0.81409 0.74154 0.37965 0.86231 0.92149 0.89038 -0.11967 -0.05696 -0.03088 1.17416 0.81414 0.73053 0.63641 0.89058 0.93464 0.90511 0.10875 0.28840 0.17874 1.17416 0.81414 0.73053 0.63640 0.89060 0.93470 0.90511 0.10874 0.28857 0.17860 1.17417 0.81438 0.73507 0.59339 0.90187 0.85504 0.95554 0.16530 0.10619 0.28442 1.17413 0.81437 0.73285 0.55666 0.90383 0.87248 0.94929 0.16010 0.13857 0.26637 1.17417 0.81438 0.73506 0.59351 0.90181 0.85501 0.95549 0.16533 0.10620 0.28435 1.17413 0.81437 0.73286 0.55661 0.90381 0.87242 0.94931 0.16011 0.13860 0.26633 0.51991 0.25255 0.51567 0.26836 0.51570 0.26826 0.51990 0.25260 0.51894 0.24329 0.51891 0.24334 0.51985 0.24391 0.51988 0.24386 0.51890 0.24337 0.51889 0.24339 0.51987 0.24389 0.51991 0.24380 0.0003 0.0413 0.0001 0.0413 -52.9049 -49.1368 -46.3843 0.0004 0.0005 0.0006 -3.4296 0.3385 3.0911 0.0004 0.0005 0.0006 0.0061 -0.8626 0.0005 -0.0013 -3.4816 0.0023 0.0008 1.2829 0.0016 0.0007 -986.2750 -210.3102 -195.4770 -0.0005 0.0053 -0.0045 0.0027 0.0016 -0.0076 -186.4803 -170.3066 -60.5905 0.0036 -0.0016 -0.0011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:20CCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s1s5;s2;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.160358 0.000000 1.553681 1.553680 0.000000 1.553680 1.553680 2.231234 0.000000 1.525379 3.528522 2.748657 2.748657 0.000000 1.524370 3.588074 2.758688 2.758683 1.543912 0.000000 3.528492 1.525383 2.748648 2.748630 4.686065 5.026836 0.000000 3.588097 1.524366 2.758715 2.758686 5.026872 4.883756 1.543912 0.000000 2.258563 2.258553 1.105309 3.050246 2.961842 3.387450 2.961800 3.387442 0.000000 2.245214 2.245223 1.106019 2.969934 3.433108 2.992093 3.433141 2.992169 1.799788 0.000000 2.245209 2.245219 2.969928 1.106020 3.433106 2.992083 3.433118 2.992123 3.946274 3.404938 0.000000 2.258567 2.258560 3.050254 1.105309 2.961847 3.387445 2.961780 3.387407 3.622353 3.946285 1.799787 0.000000 2.260274 4.047841 3.608229 2.985714 1.095194 2.273163 5.065413 5.536988 3.821481 4.396140 3.614130 2.817742 0.000000 2.260274 4.047844 2.985715 3.608230 1.095194 2.273162 5.065426 5.537003 2.817742 3.614127 4.396138 3.821493 1.839713 0.000000 2.259585 4.134736 3.001815 3.621378 2.273114 1.095153 5.583508 5.320273 3.527405 2.889652 3.822580 4.370869 3.160385 2.569933 0.000000 2.259584 4.134733 3.621381 3.001807 2.273115 1.095153 5.583497 5.320257 4.370871 3.822592 2.889639 3.527392 2.569938 3.160385 1.839127 0.000000 4.047808 2.260273 2.985697 3.608205 5.065422 5.536961 1.095194 2.273153 2.817685 3.614152 4.396144 3.821436 5.534252 5.219533 5.964382 6.241571 0.000000 4.047790 2.260281 3.608209 2.985676 5.065391 5.536941 1.095193 2.273168 3.821428 4.396162 3.614139 2.817649 5.219486 5.534231 6.241562 5.964353 1.839715 0.000000 4.134751 2.259577 3.621402 3.001803 5.583524 5.320253 2.273117 1.095154 4.370862 3.822661 2.889681 3.527340 5.964389 6.241603 5.846979 5.550186 3.160383 2.569948 0.000000 4.134793 2.259589 3.001872 3.621399 5.583571 5.320303 2.273113 1.095153 3.527422 2.889775 3.822634 4.370848 6.241631 5.964454 5.550258 5.847010 2.569921 3.160385 1.839124 0.000000 5.3441804 1.2423625 1.2310958 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= 104 104 104 104 104 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 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= 2628 NPrTT= 13084 LenC2= 2577 LenP2D= 9532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.50D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.261742873013 -311.329803599703 -0.068060726690 -311.469620834086 -0.139817234383 -311.471130112099 -0.001509278013 -311.473172389646 -0.002042277547 -311.473189190608 -0.000016800961 -311.473190654857 -0.000001464249 -311.473237278905 -0.000046624048 -311.473237478503 -0.000000199598 -311.473237477882 0.000000000621 -311.473237493049 -0.000000015167 -311.473237493438 -0.000000000388 -311.473237493462 -0.000000000024 -311.473237493462 0.000000000000 -311.473237493 14 3.108490150954e+02 -1.479953662230e+03 4.789492243133e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15921235. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11743227e-04 1.62516769e-02 2.60675539e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.078435444 -0.017882089 0.000015634 -0.078574515 -0.017875950 -0.000079943 0.000000125 0.012083676 -0.037284670 0.000045286 0.012154608 0.037345181 0.000648080 0.018725728 -0.000041567 0.021651951 -0.012530851 -0.000040467 -0.000660127 0.018675055 0.000006281 -0.021516943 -0.012399443 0.000072304 0.000002500 0.002504994 -0.006945834 -0.000003281 -0.006862167 0.000948266 0.000000060 -0.006913066 -0.000933758 -0.000002703 0.002490024 0.006930962 0.000049265 0.005667458 0.006042309 0.000040102 0.005640169 -0.006009860 0.004149947 -0.003664958 -0.005761233 0.004156769 -0.003685183 0.005799900 -0.000044554 0.005623693 -0.005993836 -0.000040944 0.005619568 0.005979029 -0.004163941 -0.003671096 0.005798655 -0.004172519 -0.003700170 -0.005847352 0.078574515 0.017664334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -311.504760488196 -311.504849880400 -0.000089392204 -311.504849913189 -0.000000032790 -311.504959657933 -0.000109744744 -311.504959674557 -0.000000016624 -311.504959722764 -0.000000048207 -311.504959729622 -0.000000006858 -311.504959729724 -0.000000000102 -311.504959729734 -0.000000000010 -311.504959729733 0.000000000001 -311.504959730 10 3.098717612305e+02 -1.448275777858e+03 4.637769071723e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15918148. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 -9.906302 -9.906293 -9.889466 -9.889461 -9.889246 -9.889241 -9.887331 -9.887323 -0.795413 -0.762719 -0.687538 -0.593790 -0.532784 -0.528485 -0.487674 -0.458252 -0.432631 -0.426661 -0.403032 -0.388739 -0.368227 -0.341933 -0.313805 -0.306375 -0.283961 -0.267496 -0.262482 -0.248547 -0.220925 -0.217835 0.059839 0.067224 0.093261 0.098914 0.099135 0.102471 0.104259 0.117282 0.121150 0.138441 0.160853 0.163001 0.190675 0.211645 0.212886 0.214030 0.214217 0.232515 0.233638 0.268909 0.274587 0.276733 0.282337 0.289386 0.305753 0.306928 0.316436 0.326776 0.336142 0.349594 0.372025 0.373594 0.398163 0.425462 0.434626 0.438615 0.450135 0.486348 0.500208 0.531889 0.545727 0.556854 0.602149 0.643501 0.647384 0.730793 0.749150 0.822574 0.914732 0.940480 0.942292 0.981414 0.985255 1.020266 1.081792 1.085407 1.121205 1.125684 1.126209 1.147383 1.196816 1.224538 1.284309 1.285579 1.320888 1.423446 22.387712 22.446269 22.599255 22.631504 22.637810 22.639395 22.652746 22.733356 15.958213 15.959247 15.957727 15.958183 15.956688 15.957198 15.956605 15.957376 1.420908 1.472307 1.429395 1.356795 1.301080 1.338325 1.424179 1.253591 1.102966 0.906840 0.964502 0.949931 1.330827 0.959844 1.040507 1.083329 1.269606 1.275470 1.362834 1.298217 1.401599 1.331593 1.198162 1.036979 0.941817 1.178479 1.350165 1.024204 1.107757 1.032592 1.062434 1.388277 0.853695 1.282579 0.992799 1.082513 1.087448 1.342282 1.220899 0.923179 0.828551 0.838542 1.839925 1.358058 1.729756 1.771184 1.188146 0.984437 1.288812 1.517450 1.639380 1.806184 2.819406 0.837887 2.251567 1.561783 2.811135 3.003489 2.932331 2.061655 1.858078 2.886056 1.649088 1.940971 2.415038 1.867137 1.256589 2.144166 1.710862 2.281575 3.004761 3.139181 3.074733 3.166579 3.110857 2.947819 2.529802 2.555164 2.620420 2.610575 2.612645 2.635192 2.768105 2.578995 2.838852 2.533004 2.648218 3.041425 57.435160 57.429243 57.402619 57.383053 57.379715 57.401639 57.379813 57.365057 3.098717612305D+02 PT596.400S 2017-07-14T22:34:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H 0.423889 0.423905 -0.661460 -0.661532 -0.585363 -0.568634 -0.585314 -0.568544 0.227539 0.215975 0.216045 0.227500 0.237767 0.237749 0.236241 0.236263 0.237726 0.237716 0.236238 0.236292 0.00000 -9.88924 -9.88733 -9.88732 -0.79541 -0.76272 -0.68754 -0.59379 -0.53278 -0.52848 -0.48767 -0.45825 -0.43263 -0.42666 -0.40303 -0.38874 -0.36823 -0.34193 -0.31381 -0.30637 -0.28396 -0.26750 -0.26248 -0.24855 -0.22093 -0.21784 0.05984 0.06722 0.09326 0.09891 0.09913 0.10247 0.10426 0.11728 0.12115 0.13844 0.16085 0.16300 0.19068 0.21165 0.21289 0.21403 0.21422 0.23252 0.23364 0.26891 0.27459 0.27673 0.28234 0.28939 0.30575 0.30693 0.31644 0.32678 0.33614 0.34959 0.37202 0.37359 0.39816 0.42546 0.43463 0.43861 0.45013 0.48635 0.50021 0.53189 0.54573 0.55685 0.60215 0.64350 0.64738 0.73079 0.74915 0.82257 0.91473 0.94048 0.94229 0.98141 0.98525 1.02027 1.08179 1.08541 1.12121 1.12568 1.12621 1.14738 1.19682 1.22454 1.28431 1.28558 1.32089 1.42345 22.38771 22.44627 22.59926 22.63150 22.63781 22.63940 22.65275 22.73336 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 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 -9.90630 -9.90629 -9.88947 -9.88946 -9.88925 -9.88924 -9.88733 -9.88732 -0.79541 -0.76272 -0.68754 -0.59379 -0.53278 -0.52848 -0.48767 -0.45825 -0.43263 -0.42666 -0.40303 -0.38874 -0.36823 -0.34193 -0.31381 -0.30637 -0.28396 -0.26750 -0.26248 -0.24855 -0.22093 -0.21784 0.05984 0.06722 0.09326 0.09891 0.09913 0.10247 0.10426 0.11728 0.12115 0.13844 0.16085 0.16300 0.19068 0.21165 0.21289 0.21403 0.21422 0.23252 0.23364 0.26891 0.27459 0.27673 0.28234 0.28939 0.30575 0.30693 0.31644 0.32678 0.33614 0.34959 0.37202 0.37359 0.39816 0.42546 0.43463 0.43861 0.45013 0.48635 0.50021 0.53189 0.54573 0.55685 0.60215 0.64350 0.64738 0.73079 0.74915 0.82257 0.91473 0.94048 0.94229 0.98141 0.98525 1.02027 1.08179 1.08541 1.12121 1.12568 1.12621 1.14738 1.19682 1.22454 1.28431 1.28558 1.32089 1.42345 22.38771 22.44627 22.59926 22.63150 22.63781 22.63940 22.65275 22.73336 0.42355 0.42563 -0.00152 -0.00130 0.00093 -0.00110 -0.00007 -0.00154 -0.06736 -0.05365 -0.01712 0.00000 -0.00007 -0.00079 -0.06591 0.04583 0.00028 0.00000 0.00000 0.00047 -0.03484 0.00000 0.00000 0.00000 0.00000 0.01933 0.00000 -0.00109 0.00980 0.00099 -0.00046 0.04601 0.03196 -0.00027 0.00000 0.00479 0.00000 0.00300 -0.03996 -0.00009 -0.03455 0.00000 0.03045 0.00000 0.03097 -0.00002 0.00333 0.00062 0.00000 -0.00341 0.00208 0.00386 0.00000 0.00000 0.02136 -0.00002 0.00000 0.00000 0.00000 0.00436 -0.06385 -0.00003 -0.04242 0.00000 -0.00094 0.00702 0.03963 0.00000 0.00098 0.00951 0.00461 0.01077 0.06824 -0.00001 0.00000 -0.03408 -0.00651 0.04389 0.03503 -0.00070 -0.00529 0.00000 0.03255 0.06733 -0.02231 0.02778 -0.00001 -0.00005 0.04698 0.00000 0.00000 0.00000 0.00001 -0.00610 -0.00851 0.06116 -0.63949 0.76139 0.58148 -0.97995 -0.02580 0.00009 -0.10850 -0.89680 0.30608 0.30764 -0.00099 -0.00086 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0.30036 -0.48473 -0.14887 -0.22542 -0.36480 0.38237 0.19157 -0.22506 0.71731 -0.16043 0.84046 0.94115 0.92623 -0.51803 0.14914 -0.09505 0.35741 0.71994 -0.18329 -1.03929 1.08327 1.12887 0.06642 0.15412 0.04351 0.93889 0.29237 -0.77839 0.12019 0.17198 0.28776 0.04386 -0.07166 -0.10814 -0.00440 -0.34662 -0.07564 0.05222 2.33047 0.36132 0.33080 0.20382 0.58186 0.94343 0.94618 -0.04928 0.16809 -0.79169 0.83376 -0.16341 -1.18679 -1.20802 0.83420 -0.32694 1.37644 0.00111 2.32730 0.53922 -0.16023 -0.05607 -0.06749 -0.03974 -0.03262 -0.05387 -0.07390 0.00481 0.05225 0.00528 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.17430 0.81423 0.73686 0.43340 0.83348 0.90417 0.85838 -0.07496 -0.06494 0.00276 1.17430 0.81423 0.73686 0.43340 0.83348 0.90417 0.85838 -0.07496 -0.06493 0.00276 1.17433 0.81415 0.73169 0.65507 0.83749 0.93127 0.88495 0.10844 0.32190 0.15511 1.17433 0.81415 0.73169 0.65507 0.83749 0.93127 0.88495 0.10844 0.32192 0.15508 1.17423 0.81442 0.73238 0.60345 0.89508 0.84330 0.94379 0.17381 0.11470 0.27266 1.17422 0.81441 0.73175 0.60282 0.89190 0.84796 0.94371 0.16607 0.12434 0.26647 1.17423 0.81442 0.73238 0.60344 0.89509 0.84330 0.94379 0.17380 0.11470 0.27266 1.17422 0.81441 0.73175 0.60282 0.89190 0.84796 0.94371 0.16607 0.12434 0.26647 0.51360 0.26851 0.51244 0.27658 0.51244 0.27658 0.51360 0.26851 0.51354 0.25291 0.51354 0.25291 0.51351 0.25269 0.51351 0.25269 0.51354 0.25292 0.51354 0.25291 0.51351 0.25269 0.51351 0.25269 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H 0.382301 0.382297 -0.614400 -0.614397 -0.567813 -0.563656 -0.567802 -0.563665 0.217895 0.210982 0.210979 0.217896 0.233548 0.233548 0.233798 0.233798 0.233546 0.233547 0.233798 0.233799 0.00000 3.84748233e-10 -3.29995520e-03 -2.27049353e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0084 0.0000 0.0084 -52.4071 -49.3555 -46.7435 -0.0001 0.0000 0.0007 -2.9050 0.1465 2.7585 -0.0001 0.0000 0.0007 0.0007 -2.9626 0.0026 0.0003 -2.2838 0.0009 0.0002 -0.5827 0.0013 0.0000 -1181.9009 -201.1953 -209.3027 -0.0137 -0.0012 -0.0113 0.0080 -0.0014 -0.0093 -201.5409 -197.7724 -57.3204 0.0012 -0.0007 -0.0040 0 -311.5049597 2.722E-9 8.596E-6 -2.159826,0.1089422,2.0508839,-0.000042,0.0000089,0.0005078 C01 [X(C8H12)] 0. -0.0033 -0.0000023 @ 0.000014739 -0.000028082 0.000000072 -0.000014789 -0.000022996 0.000002557 -0.000000343 0.000025653 0.000005018 0.000000509 0.000025054 -0.000006175 -0.000001830 -0.000008430 0.000000214 0.000000981 -0.000013140 -0.000000254 0.000001675 -0.000009972 -0.000001572 -0.000001199 -0.000014854 -0.000000200 0.000000408 0.000009989 0.000009014 -0.000000419 -0.000003281 0.000004764 -0.000000382 -0.000003154 -0.000004587 0.000000356 0.000010079 -0.000009233 -0.000001802 0.000008545 -0.000000848 -0.000001890 0.000008541 0.000000827 -0.000000377 -0.000000400 -0.000000345 -0.000000453 -0.000000353 0.000000404 0.000001772 0.000008973 0.000001167 0.000001949 0.000008397 -0.000000599 0.000000300 -0.000000236 0.000000328 0.000000797 -0.000000333 -0.000000555 96.0856 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:20CCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s1s5;s2;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000141201 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:20CCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s1s5;s2;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24514.inp" -scrdir="/scratch/" chk=000141201-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 000141201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000028 0.000009 0.030479 0.013710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.049566e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 363.1221277632 104 240 104 30 30 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 96.0856 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:20CCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s1s5;s2;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.160358 0.000000 1.553681 1.553680 0.000000 1.553680 1.553680 2.231234 0.000000 1.525379 3.528523 2.748658 2.748657 0.000000 1.524370 3.588074 2.758689 2.758684 1.543912 0.000000 3.528492 1.525383 2.748648 2.748630 4.686065 5.026836 0.000000 3.588097 1.524366 2.758716 2.758686 5.026872 4.883756 1.543912 0.000000 2.258563 2.258553 1.105309 3.050246 2.961843 3.387451 2.961799 3.387442 0.000000 2.245214 2.245223 1.106019 2.969935 3.433108 2.992094 3.433141 2.992169 1.799788 0.000000 2.245209 2.245219 2.969928 1.106021 3.433106 2.992083 3.433118 2.992123 3.946274 3.404938 0.000000 2.258567 2.258560 3.050254 1.105309 2.961847 3.387446 2.961780 3.387407 3.622353 3.946285 1.799788 0.000000 2.260274 4.047841 3.608229 2.985714 1.095194 2.273163 5.065413 5.536988 3.821481 4.396140 3.614130 2.817742 0.000000 2.260274 4.047844 2.985715 3.608230 1.095194 2.273162 5.065426 5.537003 2.817742 3.614127 4.396137 3.821492 1.839713 0.000000 2.259585 4.134736 3.001815 3.621378 2.273113 1.095153 5.583508 5.320273 3.527406 2.889652 3.822580 4.370869 3.160385 2.569933 0.000000 2.259584 4.134733 3.621382 3.001807 2.273115 1.095154 5.583497 5.320257 4.370872 3.822593 2.889639 3.527391 2.569937 3.160385 1.839127 0.000000 4.047808 2.260273 2.985697 3.608205 5.065422 5.536962 1.095194 2.273154 2.817684 3.614152 4.396144 3.821436 5.534252 5.219533 5.964382 6.241571 0.000000 4.047790 2.260281 3.608209 2.985676 5.065392 5.536941 1.095193 2.273169 3.821428 4.396162 3.614140 2.817649 5.219486 5.534231 6.241562 5.964353 1.839715 0.000000 4.134751 2.259577 3.621403 3.001803 5.583524 5.320254 2.273118 1.095154 4.370862 3.822661 2.889681 3.527340 5.964389 6.241603 5.846979 5.550186 3.160384 2.569948 0.000000 4.134793 2.259589 3.001873 3.621399 5.583571 5.320304 2.273113 1.095153 3.527422 2.889776 3.822634 4.370848 6.241631 5.964454 5.550258 5.847010 2.569921 3.160385 1.839124 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:20CCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s1s5;s2;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 5.3441793 1.2423623 1.2310957 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= 2628 NPrTT= 13084 LenC2= 2577 LenP2D= 9532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.50D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.325374659510 -311.386129488911 -0.060754829401 -311.503756543739 -0.117627054828 -311.503259584035 0.000496959704 -311.504840421807 -0.001580837772 -311.504848181460 -0.000007759653 -311.504850121209 -0.000001939749 -311.504959675395 -0.000109554186 -311.504959723278 -0.000000047883 -311.504959723456 -0.000000000178 -311.504959729844 -0.000000006388 -311.504959729928 -0.000000000083 -311.504959729925 0.000000000003 -311.504959729927 -0.000000000003 -311.504959730 14 3.098717596588e+02 -1.448275732221e+03 4.637768850695e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15918324. IVT= 52462 IEndB= 52462 NGot= 402653184 MDV= 387692193 LenX= 387692193 LenY= 387680936 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= 5460 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15918016. 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= 5460 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= 3.52D-15 1.59D-09 XBig12= 7.85D+01 4.03D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.52D-15 1.59D-09 XBig12= 3.43D+00 4.38D-01. 60 vectors produced by pass 2 Test12= 3.52D-15 1.59D-09 XBig12= 4.84D-03 1.76D-02. 60 vectors produced by pass 3 Test12= 3.52D-15 1.59D-09 XBig12= 6.64D-07 1.73D-04. 24 vectors produced by pass 4 Test12= 3.52D-15 1.59D-09 XBig12= 1.65D-11 9.57D-07. 5 vectors produced by pass 5 Test12= 3.52D-15 1.59D-09 XBig12= 9.50D-16 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 269 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.860 0.000 70.818 0.000 0.000 73.191 130.052 0.000 113.495 0.000 0.001 122.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT401.600S 2017-07-14T22:36:10.000+02:00 -9.90630 -9.90629 -9.88947 -9.88946 -9.88925 -9.88924 -9.88733 -9.88732 -0.79541 -0.76272 -0.68754 -0.59379 -0.53278 -0.52848 -0.48767 -0.45825 -0.43263 -0.42666 -0.40303 -0.38874 -0.36823 -0.34193 -0.31381 -0.30637 -0.28396 -0.26750 -0.26248 -0.24855 -0.22093 -0.21784 0.05984 0.06722 0.09326 0.09891 0.09913 0.10247 0.10426 0.11728 0.12115 0.13844 0.16085 0.16300 0.19068 0.21165 0.21289 0.21403 0.21422 0.23252 0.23364 0.26891 0.27459 0.27673 0.28234 0.28939 0.30575 0.30693 0.31644 0.32678 0.33614 0.34959 0.37202 0.37359 0.39816 0.42546 0.43463 0.43861 0.45013 0.48635 0.50021 0.53189 0.54573 0.55685 0.60215 0.64350 0.64738 0.73079 0.74915 0.82257 0.91473 0.94048 0.94229 0.98141 0.98525 1.02027 1.08179 1.08541 1.12121 1.12568 1.12621 1.14738 1.19682 1.22454 1.28431 1.28558 1.32089 1.42345 22.38771 22.44627 22.59926 22.63150 22.63781 22.63940 22.65275 22.73336 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 C C C C C C C C H H H H H H H H H H H H 0.382300 0.382297 -0.614400 -0.614397 -0.567813 -0.563656 -0.567802 -0.563665 0.217895 0.210982 0.210979 0.217896 0.233548 0.233548 0.233798 0.233798 0.233546 0.233547 0.233798 0.233799 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.382300 0.382297 -0.185523 -0.185522 -0.100717 -0.096060 -0.100709 -0.096068 0.00000 -1.26845295e-07 3.26950696e-06 -3.29957201e-03 9.48603091e+01 5.23863854e-07 7.08180433e+01 -4.28909928e-05 1.83636154e-04 7.31910817e+01 -10.1940 -0.0006 -0.0003 0.0001 9.7619 17.2331 27.4951 215.4904 228.6155 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 27.4951 215.4828 228.6154 306.5421 311.7601 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