Gaussian 09 GINC-KIMIK2027 CBGUSER 000102925 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:7,4,6,5,3,9,8,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s2s6s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22832.inp" -scrdir="/scratch/" chk=000102925.chk nprocshared=4 mem=7GB #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 000102925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 4 5 7 10 6 11 12 8 13 14 9 15 16 17 18 19 9 1.2233 1.2231 1.5306 1.5279 1.5275 1.0982 1.5206 1.0965 1.0976 1.5047 1.0963 1.0961 1.5036 1.0957 1.0953 1.0952 1.0954 1.0951 1.5089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 3 6 6 11 3 3 3 8 8 13 4 4 4 9 9 15 3 3 3 17 17 18 1 1 5 2 2 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 5 7 10 7 10 10 6 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 5 9 9 6 8 8 109.9838 110.7101 108.6197 110.442 108.8949 108.1306 110.8759 110.25 109.9224 109.0242 109.6791 107.0049 112.4819 110.9719 109.6891 107.4498 108.156 107.9376 112.4762 110.4517 109.4264 107.7266 108.5529 108.0863 110.7527 111.3801 110.7619 107.9856 107.7921 108.0315 123.9233 117.9863 117.9076 123.9445 118.0118 117.8641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 13 13 14 14 4 4 15 15 16 16 1 1 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 6 11 12 6 11 12 6 11 12 8 13 14 8 13 14 8 13 14 17 18 19 17 18 19 17 18 19 9 15 16 9 15 16 9 15 16 1 9 1 9 1 9 2 8 2 8 2 8 2 6 2 6 -62.6827 176.4834 58.7555 174.9874 54.1535 -63.5744 56.4041 -64.4298 177.8423 53.4501 -66.96 173.8655 175.9386 55.5285 -63.646 -65.468 174.1219 54.9473 -59.6646 60.5307 -179.2097 178.2734 -61.5313 58.7283 59.215 179.4103 -60.3301 53.3362 -67.0589 174.069 174.8925 54.4973 -64.3747 -68.2448 171.36 52.4879 148.0412 -36.9801 -89.5388 85.4399 26.7461 -158.2752 148.6581 -36.3194 -89.3878 85.6347 27.4248 -157.5528 19.4131 -155.9104 -155.8692 28.8073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2701 LenP2D= 10042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00398 0.00663 0.00734 0.01598 0.01721 0.03392 0.03811 0.04069 0.04317 0.04693 0.04977 0.05293 0.05512 0.05562 0.05961 0.06173 0.08199 0.08341 0.09296 0.09514 0.09807 0.11608 0.14007 0.15991 0.16006 0.16164 0.16518 0.17772 0.23541 0.25167 0.25622 0.28013 0.28704 0.29329 0.30151 0.30679 0.31394 0.31586 0.33357 0.33907 0.34019 0.34071 0.34139 0.34145 0.34214 0.34225 0.34318 0.34477 0.85863 0.93984 RFO step: Lambda=-5.28880374D-09. 1 2 0.00024630 0.00000006 0.00000186 0.00000186 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 A33 A34 A35 A36 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 2.37305 2.37223 2.92556 2.94350 2.91700 2.09896 2.93336 2.09062 2.09575 2.87962 2.10214 2.08739 2.88233 2.10051 2.08643 2.08909 2.09176 2.08857 2.93870 1.91909 1.94879 1.88634 1.93128 1.88488 1.89157 1.95760 1.91656 1.90633 1.90341 1.91394 1.86363 1.96713 1.88451 1.95369 1.87892 1.89941 1.87651 1.95873 1.89606 1.96032 1.87118 1.89911 1.87447 1.93758 1.93439 1.94406 1.88200 1.88156 1.88176 2.16111 2.10826 2.01380 2.16190 2.11127 2.01000 -1.01866 -3.13803 1.10695 3.11383 0.99446 -1.04374 1.03496 -1.08442 -3.12262 0.94300 -1.13004 3.09103 3.10393 1.03089 -1.03123 -1.11152 3.09863 1.03651 -1.03335 1.05775 -3.13034 3.10608 -1.08601 1.00909 1.04242 3.13352 -1.05457 0.93882 -1.12710 3.08514 3.06572 0.99981 -1.07114 -1.18244 3.03483 0.96388 2.33582 -0.79991 -1.87107 1.27638 0.15781 -2.97792 2.37532 -0.77245 -1.82731 1.30811 0.19488 -2.95288 0.72011 -2.41550 -2.42715 0.72042 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00005 0.00010 -0.00006 -0.00006 0.00012 -0.00016 -0.00015 -0.00015 -0.00015 -0.00014 -0.00014 -0.00014 -0.00013 -0.00013 -0.00007 -0.00006 -0.00004 -0.00008 -0.00008 -0.00005 -0.00008 -0.00007 -0.00004 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 0.00034 0.00044 0.00037 0.00047 0.00032 0.00042 0.00025 0.00039 0.00026 0.00040 0.00027 0.00040 -0.00035 -0.00048 -0.00045 -0.00059 0.00003 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00006 0.00006 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00008 -0.00007 -0.00005 -0.00006 -0.00004 -0.00003 -0.00009 -0.00007 -0.00006 -0.00009 -0.00010 -0.00011 -0.00013 -0.00014 -0.00015 -0.00010 -0.00012 -0.00013 0.00003 0.00002 0.00001 0.00004 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00027 0.00017 0.00025 0.00015 0.00020 0.00009 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00021 -0.00020 -0.00011 -0.00011 0.00002 0.00004 -0.00008 -0.00004 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00006 0.00001 0.00004 -0.00005 -0.00001 -0.00006 -0.00003 -0.00003 0.00000 0.00005 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00008 0.00014 -0.00006 -0.00012 0.00019 -0.00018 -0.00017 -0.00018 -0.00019 -0.00017 -0.00018 -0.00016 -0.00015 -0.00016 -0.00015 -0.00013 -0.00009 -0.00014 -0.00012 -0.00008 -0.00017 -0.00014 -0.00010 -0.00014 -0.00015 -0.00017 -0.00018 -0.00019 -0.00021 -0.00016 -0.00017 -0.00019 0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 0.00060 0.00060 0.00062 0.00062 0.00051 0.00051 0.00028 0.00041 0.00026 0.00039 0.00030 0.00043 -0.00056 -0.00069 -0.00056 -0.00069 2.37307 2.37227 2.92548 2.94347 2.91702 2.09896 2.93339 2.09063 2.09575 2.87963 2.10216 2.08738 2.88229 2.10050 2.08641 2.08908 2.09176 2.08856 2.93871 1.91912 1.94879 1.88633 1.93127 1.88488 1.89156 1.95760 1.91657 1.90637 1.90339 1.91392 1.86362 1.96719 1.88452 1.95373 1.87887 1.89940 1.87645 1.95870 1.89603 1.96032 1.87123 1.89910 1.87448 1.93759 1.93436 1.94405 1.88200 1.88158 1.88177 2.16105 2.10818 2.01394 2.16183 2.11115 2.01019 -1.01884 -3.13819 1.10677 3.11364 0.99429 -1.04393 1.03479 -1.08456 -3.12278 0.94284 -1.13017 3.09094 3.10378 1.03077 -1.03130 -1.11169 3.09848 1.03641 -1.03349 1.05760 -3.13051 3.10590 -1.08619 1.00888 1.04225 3.13335 -1.05476 0.93882 -1.12712 3.08512 3.06572 0.99978 -1.07117 -1.18247 3.03477 0.96383 2.33643 -0.79931 -1.87045 1.27700 0.15832 -2.97741 2.37559 -0.77204 -1.82705 1.30850 0.19518 -2.95246 0.71955 -2.41619 -2.42771 0.71974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001518 0.000246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.753649e-09 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 4 5 7 10 6 11 12 8 13 14 9 15 16 17 18 19 9 1.2558 1.2553 1.5481 1.5576 1.5436 1.1107 1.5523 1.1063 1.109 1.5238 1.1124 1.1046 1.5253 1.1115 1.1041 1.1055 1.1069 1.1052 1.5551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 3 3 3 6 6 11 3 3 3 8 8 13 4 4 4 9 9 15 3 3 3 17 17 18 1 1 5 2 2 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 5 7 10 7 10 10 6 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 5 9 9 6 8 8 109.9556 111.6577 108.0792 110.654 107.9954 108.3791 112.1623 109.8111 109.2248 109.0571 109.6604 106.7784 112.7081 107.9744 111.9379 107.6543 108.8283 107.5163 112.2268 108.6362 112.3178 107.2107 108.8108 107.3991 111.0149 110.8326 111.3864 107.8306 107.8053 107.8169 123.8226 120.7942 115.3824 123.8675 120.967 115.1645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 13 13 14 14 4 4 15 15 16 16 1 1 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 11 12 6 11 12 6 11 12 8 13 14 8 13 14 8 13 14 17 18 19 17 18 19 17 18 19 9 15 16 9 15 16 9 15 16 1 9 1 9 1 9 2 8 2 8 2 8 2 6 2 -58.3648 -179.7958 63.4236 178.4095 56.9785 -59.8021 59.2986 -62.1324 -178.913 54.0297 -64.7465 177.103 177.8419 59.0657 -59.0849 -63.6856 177.5381 59.3876 -59.2067 60.6047 -179.3551 177.9651 -62.2235 57.8166 59.7262 179.5376 -60.4223 53.7903 -64.5778 176.7655 175.6529 57.2848 -61.3718 -67.7487 173.8832 55.2265 133.8328 -45.8316 -107.2044 73.1312 9.0419 -170.6225 136.0956 -44.258 -104.6972 74.9492 11.1659 -169.1878 41.2594 -138.3982 -139.0652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:7,4,6,5,3,9,8,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s2s6s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.682205 0.000000 3.624562 4.148828 0.000000 4.138781 3.619391 1.530618 0.000000 2.411462 3.650406 1.527914 2.505155 0.000000 3.649075 2.410504 2.512692 1.520564 2.989991 0.000000 4.876756 5.588658 1.527542 2.515921 2.509625 3.864013 0.000000 1.223303 2.346523 2.521299 2.918587 1.504706 2.580374 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0.40796 -0.63660 0.00678 0.36611 -0.06043 0.01684 -0.05720 0.01860 -0.01198 0.00007 -0.00334 0.00763 0.00227 0.00187 0.00101 -0.00269 -0.00001 -0.00010 0.00009 0.00035 0.00019 0.00038 -0.00033 -0.00025 0.00364 0.00384 0.00179 -0.00277 -0.00617 -0.01058 0.01670 -0.00764 -0.03055 -0.01185 -0.00225 0.03298 -0.00562 0.03059 0.02251 0.00509 0.08290 -0.07477 -0.04772 0.01714 0.12451 0.00124 0.11504 0.04536 0.00045 -0.00054 0.03252 0.04130 -0.75290 -0.21422 0.12369 -0.00476 -0.50430 0.16726 -0.54052 0.24799 -0.07109 -0.50681 0.35244 2.09193 -0.52386 0.00870 0.14904 0.15940 -0.60858 0.19836 -0.33778 0.14938 0.17424 -0.37258 0.20891 0.04368 -0.38086 -0.40630 0.28293 -0.12103 -0.35268 0.00060 -0.37248 -0.58602 0.20283 -0.27516 0.29949 -0.11242 -0.34640 0.26759 0.48224 0.54420 -0.20181 0.06117 -0.06976 0.07272 -0.45874 0.33693 -0.05769 0.79141 -0.30522 -1.38832 0.23871 -0.36069 -0.62767 1.21610 0.94831 -1.13952 -0.80298 0.70911 -0.59250 0.31933 -0.03341 -0.33385 0.05504 0.00693 0.07010 -0.03560 0.06546 -0.00373 0.06184 -0.12452 -0.01738 0.02381 -0.00054 0.00778 0.00000 0.00002 -0.00017 -0.00015 -0.00018 -0.00015 -0.00009 -0.00011 -0.00031 0.00038 -0.00023 0.02459 -0.04534 -0.05152 0.09821 -0.02535 -0.05652 0.02864 0.01406 -0.05766 -0.06343 0.06179 -0.06814 0.08034 0.00469 0.18417 -0.04173 0.03457 -0.04647 -0.03374 0.01444 -0.14475 0.00607 0.00513 0.00440 0.01225 -0.02462 -0.01558 0.00319 0.02639 0.07444 0.02230 -0.00130 0.06241 0.05520 0.03275 0.02768 -0.01245 0.10197 -0.03618 -0.01111 -0.00257 -0.00961 0.02981 -0.01701 -0.03729 -0.07545 -0.01714 -0.01097 0.01072 0.03531 -0.13955 -0.00876 0.02636 -0.03432 -0.02131 -0.01785 -0.05754 -0.04492 0.01742 0.02888 -0.03491 -0.03169 -0.02481 0.01883 -0.04049 -0.10867 0.01051 0.04612 0.01622 0.03319 -0.11299 -0.02178 -0.19462 0.02063 0.17731 0.10200 0.13534 -0.02455 0.76027 -0.35586 -0.53923 0.48399 0.64121 -0.07435 -0.63323 0.18062 0.35273 -0.07473 0.02454 -0.03203 0.01809 -0.01113 0.00155 -0.00299 0.00844 0.00223 0.00056 0.00100 -0.00060 0.00002 0.00004 0.00060 0.00038 -0.00031 0.00095 -0.00024 0.00070 0.00346 -0.00538 0.00121 -0.00449 -0.00952 -0.00598 0.01438 -0.00815 -0.02311 0.01265 0.00517 -0.03348 -0.02202 0.04072 -0.04489 0.03802 -0.00727 0.12582 -0.03578 0.01413 -0.02828 -0.04636 0.02877 -0.13779 0.01714 -0.01200 -0.01715 0.05334 -0.59764 -0.40502 -0.15653 0.17036 0.26357 0.43711 0.38664 0.64719 0.94909 0.10914 0.40990 -0.32847 1.18865 -1.06556 0.43351 0.26828 -0.24834 0.36480 -0.14300 -0.22372 -0.40318 0.20321 -0.60787 0.41217 0.75407 -0.87554 0.00267 0.27780 -0.10551 -0.81053 0.04909 -0.84863 -0.37344 -0.00477 0.09289 -0.90127 0.37650 0.28302 -0.62051 0.19168 -0.35672 -0.00913 0.61158 0.26678 -0.46562 0.45375 -0.05665 0.54780 -0.08904 -1.21336 -0.36321 -0.26622 -0.11432 -1.48993 0.75611 1.30314 -0.88930 -1.07514 0.10771 0.55225 -0.66747 -0.07354 0.01893 -0.00304 -0.03602 -0.06360 0.05643 0.01428 0.02588 -0.12719 0.00058 0.04841 0.00134 -0.00628 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13252 0.85912 0.98198 0.84889 1.22782 1.22762 0.92171 0.30348 0.31352 0.31423 1.13252 0.85912 0.98212 0.84834 1.09079 1.36077 0.92530 0.20103 0.42442 0.31318 1.17428 0.81419 0.72496 0.52929 0.86926 0.85850 0.90792 -0.00034 0.01255 0.14039 1.17424 0.81423 0.72330 0.62299 0.87607 0.89263 0.91487 0.09921 0.11920 0.19309 1.17421 0.81410 0.72841 0.62146 0.87081 0.92366 0.91916 0.06064 0.17115 0.23248 1.17419 0.81414 0.72770 0.61704 0.88501 0.90975 0.92278 0.05876 0.17818 0.22848 1.17422 0.81428 0.72587 0.69667 0.87664 0.92749 0.92084 0.13817 0.23665 0.22118 1.17457 0.81374 0.79781 0.34548 0.91455 0.90510 0.67288 0.06748 0.09251 0.16091 1.17457 0.81378 0.79819 0.33363 0.87436 0.94151 0.67680 0.02950 0.09926 0.15783 0.52082 0.25311 0.51779 0.25393 0.51686 0.26866 0.50954 0.23958 0.51246 0.23760 0.51033 0.23708 0.51240 0.23540 0.51485 0.25962 0.51421 0.27129 0.51483 0.26171 5.3366 -1.6580 0.1707 5.5908 -65.5593 -55.6170 -50.7177 2.3990 -0.4134 -1.5666 -8.2613 1.6810 6.5803 2.3990 -0.4134 -1.5666 6.8904 -6.9992 0.2068 3.9550 0.2609 3.6543 -9.4483 1.2783 0.2076 2.1560 -1097.9923 -489.2298 -93.6245 -18.9910 3.1808 12.1128 3.5143 0.9019 0.7312 -266.9083 -182.0401 -94.7151 -4.4322 6.6543 -2.0112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,4,6,5,3,9,8,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s2s6s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.943534 0.000000 3.633870 4.229249 0.000000 4.195589 3.635503 1.548139 0.000000 2.455459 3.666010 1.557635 2.543416 0.000000 3.660527 2.456892 2.572809 1.552269 3.017647 0.000000 4.913257 5.632654 1.543608 2.558000 2.550513 3.944159 0.000000 1.255764 2.450125 2.565318 2.973589 1.523831 2.600370 3.918959 0.000000 2.448426 1.255330 3.003188 2.554836 2.602299 1.525264 4.455312 1.555094 0.000000 3.670089 4.560279 1.110723 2.167418 2.174610 2.788188 2.167399 2.823245 3.308252 0.000000 5.176491 4.526525 2.186689 1.106311 3.507173 2.180571 2.779923 3.996407 3.497672 2.512698 0.000000 4.593097 3.735027 2.181134 1.109024 2.801066 2.190400 2.794413 3.338839 2.868678 3.085622 1.778261 0.000000 3.069316 3.794444 2.175565 2.797282 1.112406 3.424326 2.759435 2.141886 2.936497 3.082997 3.798058 2.595817 0.000000 2.584558 4.535013 2.220805 3.519801 1.104599 4.016538 2.817720 2.151432 3.528790 2.532891 4.373478 3.825198 1.788084 0.000000 3.789021 3.049075 2.841819 2.178943 3.444480 1.111540 4.248000 2.942712 2.136642 2.601615 2.481786 3.096552 4.117108 4.267256 0.000000 4.533306 2.588814 3.543149 2.220406 4.007969 1.104092 4.770968 3.525276 2.152083 3.816989 2.560275 2.532715 4.231518 5.051803 1.785635 0.000000 5.776909 6.262921 2.197444 2.814624 3.520385 4.252064 1.105498 4.750811 5.071998 2.514872 2.581044 3.153862 3.784141 3.829811 4.425821 4.963215 0.000000 5.277034 5.735265 2.196202 2.823564 2.823623 4.273765 1.106914 4.227801 4.678098 3.097551 3.139705 2.604786 2.573045 3.192479 4.816920 4.965136 1.787954 0.000000 5.017841 6.264655 2.201926 3.525758 2.795688 4.766799 1.105224 4.234110 5.079976 2.524832 3.798687 3.811817 3.103408 2.610059 4.955283 5.689151 1.786301 1.787577 0.000000 2.6092013 1.2776846 0.9269746 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2697 LenP2D= 9996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.95D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.373345320699 -422.453484517392 -0.080139196693 -422.545424162676 -0.091939645284 -422.019858576158 0.525565586518 -422.574958120018 -0.555099543860 -422.623689537564 -0.048731417546 -422.624661364873 -0.000971827309 -422.624677302558 -0.000015937685 -422.624678511160 -0.000001208603 -422.624637913916 0.000040597245 -422.624637762616 0.000000151300 -422.624638019136 -0.000000256520 -422.624638044327 -0.000000025191 -422.624638045338 -0.000000001011 -422.624638045346 -0.000000000008 -422.624638045362 -0.000000000016 -422.624638045360 0.000000000002 -422.624638045 17 4.212595349442e+02 -1.891518138911e+03 5.952039444609e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19659637. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09956946e+00 -6.52319402e-01 6.71445160e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.030871755 0.040986761 0.011139085 -0.048625738 -0.015766690 -0.012650111 0.009172540 -0.004581826 -0.008557123 0.004601770 0.000760061 0.004765033 0.000329868 0.005097931 0.012347932 -0.001679428 -0.009326451 -0.009781097 0.002521738 0.001718553 0.003575358 0.026113438 -0.010218099 -0.013875165 0.026983692 -0.006496205 0.014648836 -0.001442455 -0.000159085 0.007485127 0.005013156 -0.003957464 0.001230115 0.001377744 0.000444504 -0.007071549 0.002754395 -0.000383334 -0.008604909 0.000454793 0.007727334 -0.001476640 0.000135422 -0.001293867 0.008639689 -0.005652807 -0.006524521 0.001712115 0.004903860 -0.004196041 0.002137778 0.000425703 -0.000120960 -0.007029857 0.003484064 0.006289397 0.001365382 0.048625738 0.012356152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.634366378310 -422.634396113530 -0.000029735221 -422.634395560534 0.000000552997 -422.634396411594 -0.000000851060 -422.634396547962 -0.000000136368 -422.634396558459 -0.000000010497 -422.634396558496 -0.000000000037 -422.634396558527 -0.000000000031 -422.634396558530 -0.000000000003 -422.634396559 9 4.205867130644e+02 -1.874502391999e+03 5.870983768583e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658379. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -18.779656 -18.779443 -10.005200 -10.005028 -9.932748 -9.924366 -9.922140 -9.922029 -9.902933 -0.982832 -0.960772 -0.778010 -0.705719 -0.677136 -0.615515 -0.570658 -0.537275 -0.473943 -0.436922 -0.425807 -0.415862 -0.408886 -0.404185 -0.373172 -0.372083 -0.355499 -0.353457 -0.339206 -0.326896 -0.314213 -0.303887 -0.301208 -0.242105 -0.198588 -0.122090 -0.047571 0.067982 0.083819 0.090838 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0.18885 0.17748 0.28668 -0.13612 0.27612 0.60739 0.31124 0.07057 1.02754 0.16162 0.27219 0.01487 -0.85329 -0.04418 -0.63165 -0.36441 0.06940 -0.05265 -0.58027 -0.29982 0.93160 0.64736 -0.02104 -0.23743 0.22276 -0.56445 0.53474 -0.34890 0.05552 -0.28478 -0.01046 0.82792 0.89413 0.38574 0.49991 0.50213 -1.42486 1.06298 0.87512 -1.06277 -1.00021 0.26420 0.43318 -0.67580 0.06427 0.10662 -0.06379 -0.03610 -0.06419 0.03528 0.04825 0.01528 -0.11264 0.06435 -0.03208 -0.00575 -0.00656 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13259 0.85908 0.98457 0.86381 1.22000 1.18774 0.94272 0.33023 0.31785 0.31865 1.13259 0.85908 0.98460 0.86352 1.05390 1.34871 0.94780 0.22817 0.42869 0.31594 1.17435 0.81420 0.72477 0.54977 0.85574 0.84448 0.90433 0.00871 0.00947 0.15065 1.17430 0.81425 0.72305 0.63911 0.85766 0.88405 0.91322 0.09433 0.11645 0.19730 1.17427 0.81412 0.72675 0.65348 0.85489 0.91859 0.90870 0.06008 0.18209 0.21229 1.17426 0.81416 0.72618 0.65039 0.86894 0.90171 0.91356 0.06691 0.18064 0.20915 1.17425 0.81431 0.72441 0.70569 0.86805 0.92264 0.91474 0.13790 0.23629 0.21692 1.17468 0.81379 0.79604 0.38565 0.89059 0.87466 0.67602 0.06345 0.08310 0.15188 1.17469 0.81381 0.79651 0.37576 0.83642 0.92195 0.68188 0.04107 0.08818 0.14713 0.51530 0.26728 0.51322 0.26120 0.51175 0.27865 0.50345 0.26511 0.50864 0.23940 0.50410 0.25974 0.50809 0.23883 0.51018 0.26670 0.50953 0.27906 0.51015 0.26556 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.157233 -0.163000 -0.036476 -0.413721 -0.505261 -0.505906 -0.715213 0.090138 0.122599 0.217413 0.225579 0.209608 0.231444 0.251959 0.236161 0.253085 0.223119 0.211410 0.224295 0.00000 2.13356923e+00 -6.61452866e-01 7.55370052e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4230 -1.6812 0.1920 5.6809 -64.4775 -55.5712 -52.4774 2.3433 -1.0160 -3.3066 -6.9688 1.9375 5.0313 2.3433 -1.0160 -3.3066 7.3528 -6.7178 0.3926 3.7871 0.6910 6.0368 -6.4526 0.6130 -1.4046 5.5722 -1095.6814 -497.6437 -114.2709 -21.9952 -7.8226 8.9712 -18.0603 -4.1363 -14.7791 -268.5408 -194.4935 -104.4432 -16.4772 7.0663 -3.3966 0 -422.6343966 4.106E-9 1.792E-5 -5.1811278,1.4404742,3.7406535,1.742171,-0.755403,-2.4583521 C01 [X(C7H10O2)] 2.1335692 -0.6614529 0.075537 @ -0.000027604 -0.000015495 0.000004571 -0.000017689 -0.000028451 -0.000027783 -0.000022435 -0.000011633 -0.000004319 0.000029094 0.000031444 -0.000003451 -0.000005184 0.000006112 0.000024381 -0.000023235 -0.000023743 -0.000007534 0.000007732 0.000021268 0.000010334 -0.000004664 -0.000031351 -0.000030469 0.000053385 -0.000011978 0.000029843 -0.000006402 0.000001432 0.000002128 0.000015940 0.000007493 -0.000002996 0.000012426 0.000004755 -0.000000573 -0.000008655 0.000005916 -0.000001641 -0.000021781 -0.000002902 0.000003130 0.000014831 -0.000013834 -0.000010393 0.000024932 -0.000007834 -0.000011661 -0.000000772 0.000026179 0.000006611 -0.000002524 0.000022562 0.000009057 -0.000017393 0.000020062 0.000010765 116.0737 AuxInfo=1/0/N:7,4,6,5,3,9,8,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s2s6s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000102925 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:7,4,6,5,3,9,8,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s2s6s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31656.inp" -scrdir="/scratch/" chk=000102925-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 000102925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000224 0.000065 0.009280 0.003459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.193779e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 444.1829540984 110 256 110 34 34 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,4,6,5,3,9,8,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s2s6s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.943533 0.000000 3.633869 4.229248 0.000000 4.195588 3.635503 1.548138 0.000000 2.455458 3.666009 1.557635 2.543415 0.000000 3.660527 2.456892 2.572808 1.552269 3.017647 0.000000 4.913256 5.632654 1.543608 2.557999 2.550513 3.944159 0.000000 1.255763 2.450125 2.565318 2.973589 1.523830 2.600371 3.918959 0.000000 2.448425 1.255330 3.003188 2.554835 2.602298 1.525264 4.455312 1.555095 0.000000 3.670088 4.560279 1.110724 2.167418 2.174610 2.788189 2.167399 2.823245 3.308253 0.000000 5.176490 4.526524 2.186688 1.106311 3.507173 2.180571 2.779922 3.996406 3.497672 2.512697 0.000000 4.593096 3.735027 2.181134 1.109024 2.801066 2.190400 2.794412 3.338839 2.868678 3.085622 1.778261 0.000000 3.069315 3.794443 2.175565 2.797281 1.112406 3.424326 2.759435 2.141885 2.936497 3.082997 3.798057 2.595816 0.000000 2.584558 4.535012 2.220805 3.519800 1.104599 4.016538 2.817720 2.151432 3.528790 2.532891 4.373477 3.825198 1.788084 0.000000 3.789020 3.049075 2.841819 2.178943 3.444480 1.111540 4.247999 2.942713 2.136642 2.601615 2.481785 3.096553 4.117108 4.267256 0.000000 4.533306 2.588814 3.543148 2.220406 4.007968 1.104091 4.770968 3.525276 2.152083 3.816989 2.560275 2.532715 4.231518 5.051803 1.785635 0.000000 5.776908 6.262920 2.197444 2.814624 3.520385 4.252064 1.105497 4.750811 5.071998 2.514871 2.581044 3.153862 3.784140 3.829811 4.425821 4.963215 0.000000 5.277033 5.735264 2.196202 2.823565 2.823624 4.273765 1.106914 4.227801 4.678098 3.097551 3.139705 2.604786 2.573045 3.192479 4.816921 4.965137 1.787954 0.000000 5.017841 6.264654 2.201926 3.525757 2.795688 4.766800 1.105224 4.234111 5.079976 2.524832 3.798686 3.811816 3.103408 2.610059 4.955283 5.689151 1.786300 1.787577 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,4,6,5,3,9,8,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s2s6s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 2.6092016 1.2776850 0.9269749 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= 2775 NPrTT= 14080 LenC2= 2697 LenP2D= 9996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.95D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.385796790041 -422.456646732064 -0.070849942022 -422.544239980805 -0.087593248741 -422.020988742959 0.523251237846 -422.591350543189 -0.570361800230 -422.630137948930 -0.038787405741 -422.634286252954 -0.004148304023 -422.634339670641 -0.000053417687 -422.634341128167 -0.000001457526 -422.634328720994 0.000012407173 -422.634328267280 0.000000453715 -422.634328862648 -0.000000595369 -422.634328885803 -0.000000023154 -422.634328886800 -0.000000000997 -422.634328886963 -0.000000000163 -422.634328886986 -0.000000000024 -422.634328886988 -0.000000000001 -422.634328887 17 4.205870252644e+02 -1.874502841056e+03 5.870985328058e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19658563. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19655957. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 1.11D+02 5.44D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 5.48D+01 1.95D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 9.28D-02 3.66D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 2.87D-05 5.10D-04. 30 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 2.54D-09 4.79D-06. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 2.10D-13 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 261 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.577 1.330 77.924 0.754 -0.831 58.923 151.865 9.004 130.882 5.701 -9.583 105.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT456.300S 2017-07-30T10:09:52.000+02:00 -18.77965 -18.77944 -10.00520 -10.00503 -9.93273 -9.92436 -9.92214 -9.92202 -9.90292 -0.98283 -0.96077 -0.77800 -0.70572 -0.67713 -0.61552 -0.57066 -0.53727 -0.47394 -0.43692 -0.42580 -0.41586 -0.40888 -0.40418 -0.37317 -0.37208 -0.35549 -0.35346 -0.33921 -0.32690 -0.31421 -0.30389 -0.30121 -0.24210 -0.19859 -0.12209 -0.04757 0.06799 0.08383 0.09084 0.10080 0.11167 0.11903 0.12214 0.13790 0.14760 0.15240 0.16385 0.17756 0.18080 0.19353 0.19988 0.20528 0.23757 0.24502 0.25417 0.25762 0.28748 0.29606 0.31028 0.31802 0.32574 0.33195 0.35219 0.37150 0.39623 0.40534 0.42304 0.42593 0.45131 0.46890 0.49013 0.50582 0.51831 0.52863 0.56024 0.62951 0.64952 0.72069 0.73220 0.80218 0.81370 0.82935 0.86478 0.87703 0.90316 0.92721 0.96305 0.97766 1.02488 1.04337 1.05389 1.08536 1.11389 1.14154 1.14458 1.21023 1.27443 1.34694 1.36543 1.60507 1.66159 22.35045 22.51565 22.52832 22.59665 22.62193 22.63981 22.64600 41.49685 41.52435 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.157228 -0.163012 -0.035956 -0.414000 -0.505376 -0.505643 -0.715211 0.090159 0.122497 0.217316 0.225578 0.209609 0.231425 0.251958 0.236095 0.253056 0.223093 0.211367 0.224274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.157228 -0.163012 0.181359 0.021187 -0.021993 -0.016492 -0.056477 0.090159 0.122497 0.00000 -2.10954289e+00 -7.28231516e-01 -1.21089876e-01 9.15768548e+01 1.33033430e+00 7.79236436e+01 7.54388000e-01 -8.30830908e-01 5.89227733e+01 -28.2384 -18.3932 -0.0005 -0.0002 0.0004 6.1909 53.1704 94.3293 194.5731 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 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 52.7135 94.2921 194.5721 210.5858 257.3191 290.9445 324.6213 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