Gaussian 09 GINC-KIMIK2133 CBGUSER 000089159 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,7,8,10,11,6,5,9,12,13,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1;s7s9;s8s9;s3s6;s2s4s12;s1;s2;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15009.inp" -scrdir="/scratch/" chk=000089159.chk nprocshared=8 mem=31GB #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 000089159 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 14 14 14 15 15 15 9 14 13 15 12 13 6 7 8 12 16 17 10 18 11 19 10 11 20 21 13 22 23 24 25 26 27 1.361 1.4268 1.3453 1.4305 1.2221 1.2156 1.5063 1.3873 1.3874 1.5092 1.0966 1.0962 1.3949 1.0863 1.3949 1.0864 1.3949 1.3948 1.0866 1.0846 1.502 1.0953 1.0949 1.0953 1.0942 1.0942 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 13 6 6 7 5 5 5 12 12 16 5 5 10 5 5 11 1 1 10 7 7 9 8 8 9 3 3 6 2 2 4 1 1 1 22 22 23 2 2 2 25 25 26 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 7 8 8 12 16 17 16 17 17 10 18 18 11 19 19 10 11 11 9 20 20 9 21 21 6 13 13 4 12 12 22 23 24 23 24 24 25 26 27 26 27 27 117.0742 115.1487 119.4703 119.4415 121.0881 112.8287 109.9118 109.4128 108.3649 109.0513 107.1023 119.4536 121.109 119.4372 119.4542 121.0506 119.495 119.9632 120.0428 119.9939 120.0066 119.6647 120.3287 120.0034 116.1711 123.8254 126.3593 117.0777 116.5619 129.9466 108.8132 121.1924 111.5487 107.1727 111.552 106.9777 112.2638 106.973 110.2616 110.2747 108.1379 110.6553 108.7202 108.7249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 15 15 13 13 13 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 16 16 17 17 5 5 18 18 5 5 19 19 1 1 11 11 1 1 10 10 3 3 6 6 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 9 9 14 14 14 13 13 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 10 11 22 23 24 4 12 25 26 27 12 16 17 12 16 17 10 18 10 18 11 19 11 19 3 13 3 13 3 13 9 20 9 20 9 21 9 21 7 20 7 20 8 21 8 21 2 4 2 4 179.994 0.057 -63.2543 179.9619 63.182 -0.004 177.4545 61.277 -61.2172 -179.9768 -90.0382 31.0301 148.371 90.0031 -148.9286 -31.5877 -179.9654 0.1584 -0.0074 -179.8837 179.9665 -0.1642 0.0085 179.8778 1.8392 -178.5456 -120.105 59.5102 123.6343 -56.7505 0.0104 -179.9608 179.8887 -0.0825 -0.0125 179.9524 -179.8838 0.0811 -179.9516 0.0194 -0.0145 179.9565 179.9526 -0.0095 0.0156 -179.9465 -117.719 60.0034 62.629 -119.6486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5747 LenP2D= 19193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.45D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00105 0.00409 0.00714 0.01262 0.01700 0.02029 0.02150 0.02157 0.02161 0.02173 0.02182 0.02222 0.02229 0.02286 0.02428 0.03023 0.04542 0.05557 0.06216 0.09788 0.10191 0.10422 0.10693 0.10725 0.13628 0.14092 0.15368 0.15989 0.15994 0.16004 0.16007 0.16042 0.16116 0.16188 0.16717 0.21379 0.22024 0.22829 0.23373 0.24203 0.24355 0.25062 0.25272 0.26645 0.26902 0.29427 0.29883 0.30822 0.32701 0.33821 0.34028 0.34197 0.34236 0.34287 0.34336 0.34407 0.34759 0.35203 0.35282 0.35511 0.36001 0.36655 0.40843 0.42504 0.43918 0.44708 0.46478 0.46622 0.47825 0.49123 0.53645 0.57328 0.90809 0.97000 RFO step: Lambda=-1.51514739D-08. 1 2 0.00070070 0.00000044 0.00000026 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.65313 2.76685 2.63848 2.81040 2.36117 2.35409 2.86568 2.68654 2.67041 2.88936 2.10130 2.09070 2.65435 2.06998 2.67337 2.07331 2.68010 2.67530 2.06761 2.06731 2.94777 2.09314 2.07845 2.09339 2.08375 2.08388 2.07549 2.04972 2.01688 2.11960 2.10198 2.06144 2.01957 1.94535 1.94450 1.85017 1.87703 1.81322 2.11384 2.09134 2.07792 2.12372 2.08619 2.07328 2.01291 2.17678 2.09350 2.09363 2.11969 2.06984 2.08025 2.08543 2.11750 2.18627 2.05865 2.03816 2.16426 1.93719 2.18172 1.94312 1.83522 1.94407 1.91434 1.91175 1.91394 1.91946 1.91809 1.82952 1.90744 1.94432 1.94390 3.12644 -0.01537 -1.05865 -3.13053 1.08077 -0.00005 3.13770 1.03371 -1.06688 3.12561 -1.02251 1.09299 3.10962 2.13911 -2.02857 -0.01194 -3.11782 0.03783 0.00420 -3.12334 3.11927 -0.02327 -0.00295 3.13770 0.09752 -3.06009 -2.06838 1.05719 2.28363 -0.87398 -0.00290 -3.13716 3.12475 -0.00951 0.00041 3.14076 -3.14025 0.00010 -3.14156 -0.00709 0.00024 3.13471 -3.14038 0.00248 0.00099 -3.13934 -3.06745 0.07026 0.08895 -3.05653 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00006 0.00003 0.00000 0.00004 -0.00006 0.00006 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00008 0.00006 -0.00008 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00002 -0.00002 -0.00009 -0.00004 0.00012 0.00010 0.00009 0.00010 0.00015 -0.00059 -0.00062 -0.00057 -0.00054 -0.00051 -0.00041 -0.00064 -0.00061 -0.00051 -0.00010 -0.00015 0.00000 -0.00005 0.00010 0.00011 0.00000 0.00002 -0.00012 -0.00011 -0.00014 -0.00014 -0.00021 -0.00020 0.00000 -0.00001 0.00005 0.00004 0.00000 0.00003 -0.00002 0.00001 0.00004 0.00005 -0.00001 0.00001 -0.00004 -0.00008 0.00001 -0.00003 0.00033 0.00037 0.00033 0.00037 0.00002 -0.00001 -0.00002 -0.00006 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00011 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00008 -0.00003 0.00001 -0.00011 0.00009 -0.00007 -0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00003 0.00001 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00007 0.00003 -0.00006 -0.00004 0.00004 0.00032 0.00031 -0.00041 -0.00038 -0.00038 -0.00002 -0.00007 0.00169 0.00174 0.00164 0.00015 0.00004 -0.00005 0.00024 0.00013 0.00004 0.00013 0.00015 0.00004 0.00006 -0.00013 -0.00013 -0.00004 -0.00004 0.00024 0.00019 0.00031 0.00025 0.00039 0.00034 0.00000 -0.00001 -0.00002 -0.00004 0.00000 -0.00005 0.00001 -0.00004 -0.00005 -0.00004 -0.00004 -0.00003 0.00005 0.00010 0.00004 0.00009 -0.00170 -0.00175 -0.00165 -0.00170 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00007 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00007 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00001 -0.00003 -0.00002 0.00002 0.00023 0.00026 -0.00029 -0.00028 -0.00028 0.00008 0.00008 0.00110 0.00112 0.00107 -0.00039 -0.00047 -0.00046 -0.00040 -0.00047 -0.00047 0.00003 0.00000 0.00004 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00012 0.00007 0.00016 0.00011 0.00019 0.00013 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00005 0.00006 -0.00138 -0.00138 -0.00133 -0.00133 2.65314 2.76685 2.63847 2.81039 2.36116 2.35410 2.86564 2.68653 2.67041 2.88937 2.10131 2.09070 2.65435 2.06998 2.67336 2.07331 2.68010 2.67530 2.06761 2.06731 2.94769 2.09314 2.07845 2.09339 2.08375 2.08388 2.07548 2.04973 2.01689 2.11957 2.10200 2.06145 2.01960 1.94535 1.94451 1.85010 1.87706 1.81322 2.11383 2.09133 2.07794 2.12372 2.08618 2.07329 2.01290 2.17678 2.09351 2.09362 2.11971 2.06983 2.08024 2.08545 2.11749 2.18628 2.05871 2.03809 2.16427 1.93715 2.18176 1.94313 1.83522 1.94408 1.91434 1.91174 1.91394 1.91944 1.91813 1.82953 1.90741 1.94430 1.94392 3.12667 -0.01511 -1.05894 -3.13081 1.08049 0.00003 3.13779 1.03481 -1.06577 3.12667 -1.02290 1.09253 3.10916 2.13872 -2.02905 -0.01241 -3.11779 0.03784 0.00424 -3.12333 3.11924 -0.02329 -0.00299 3.13767 0.09764 -3.06002 -2.06822 1.05731 2.28381 -0.87385 -0.00290 -3.13718 3.12477 -0.00951 0.00040 3.14074 -3.14026 0.00007 -3.14157 -0.00708 0.00020 3.13469 -3.14037 0.00251 0.00103 -3.13928 -3.06883 0.06888 0.08762 -3.05786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.003225 0.000701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.477068e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 14 14 14 15 15 15 9 14 13 15 12 13 6 7 8 12 16 17 10 18 11 19 10 11 20 21 13 22 23 24 25 26 27 1.404 1.4642 1.3962 1.4872 1.2495 1.2457 1.5165 1.4217 1.4131 1.529 1.112 1.1064 1.4046 1.0954 1.4147 1.0971 1.4182 1.4157 1.0941 1.094 1.5599 1.1076 1.0999 1.1078 1.1027 1.1027 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 13 6 6 7 5 5 5 12 12 16 5 5 10 5 5 11 1 1 10 7 7 9 8 8 9 3 3 6 2 2 4 1 1 1 22 22 23 2 2 2 25 25 26 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 7 8 8 12 16 17 16 17 17 10 18 18 11 19 19 10 11 11 9 20 20 9 21 21 6 13 13 4 12 12 22 23 24 23 24 24 25 26 27 26 27 27 117.4405 115.5585 121.444 120.4348 118.1116 115.7131 111.4603 111.4116 106.0071 107.546 103.8899 121.114 119.8252 119.056 121.6802 119.5299 118.7899 115.331 124.7204 119.9485 119.9559 121.4494 118.5934 119.1894 119.4865 121.324 125.2639 117.9521 116.7779 124.0032 110.993 125.0034 111.3326 105.1506 111.3872 109.6838 109.535 109.6605 109.9768 109.8983 104.8239 109.2882 111.4012 111.3773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 15 15 13 13 13 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 16 16 17 17 5 5 18 18 5 5 19 19 1 1 11 11 1 1 10 10 3 3 6 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 9 9 14 14 14 13 13 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 10 11 22 23 24 4 12 25 26 27 12 16 17 12 16 17 10 18 10 18 11 19 11 19 3 13 3 13 3 13 9 20 9 20 9 21 9 21 7 20 7 20 8 21 8 21 2 4 2 179.1319 -0.8808 -60.6563 -179.3659 61.9238 -0.0028 179.7772 59.2274 -61.1279 179.084 -58.5855 62.6238 178.1682 122.5622 -116.2286 -0.6842 -178.6377 2.1676 0.2404 -178.9542 178.721 -1.3332 -0.1689 179.7769 5.5873 -175.3305 -118.5095 60.5727 130.8422 -50.0756 -0.166 -179.7457 179.0347 -0.545 0.0233 179.9522 -179.9229 0.006 -179.998 -0.4064 0.014 179.6057 -179.9303 0.1422 0.0565 -179.871 -175.7519 4.0253 5.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:14,15,7,8,10,11,6,5,9,12,13,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1;s7s9;s8s9;s3s6;s2s4s12;s1;s2;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.309164 0.000000 6.111056 3.210241 0.000000 8.629521 2.321123 2.891107 0.000000 4.135627 4.308705 2.847216 4.750832 0.000000 5.641878 2.946078 2.440942 3.488351 1.506251 0.000000 3.658294 5.371332 3.458356 5.306589 1.387255 2.499856 0.000000 3.658879 4.810258 3.479653 5.684384 1.387381 2.499597 2.415971 0.000000 1.360984 6.975266 4.893918 7.322397 2.774643 4.280895 2.416113 2.416058 0.000000 2.386248 6.629982 4.461338 6.614128 2.402790 3.781593 1.394935 2.789680 1.394859 0.000000 2.387185 6.184211 4.477880 6.920912 2.402909 3.781453 2.789757 1.394938 1.394837 2.415874 0.000000 6.381203 2.317179 1.222074 2.371679 2.512091 1.509247 3.330556 3.329957 5.061812 4.558445 4.558027 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2.783402 6.938787 3.877056 1.746745 0.000000 4.544557 5.061388 2.816881 5.175662 2.184032 2.779154 1.095387 3.428433 3.431407 2.160399 3.921637 3.025624 4.412410 5.850364 6.462509 2.892638 3.850122 0.000000 4.657298 4.841758 4.458671 6.104718 2.174615 2.744946 3.429549 1.097147 3.429899 3.910789 2.167964 3.907595 4.974188 4.952556 6.172701 3.487874 2.377634 4.341809 0.000000 2.561213 7.357321 4.837167 7.521766 3.459697 4.746096 2.184896 3.907615 2.166534 1.094133 3.435087 5.242015 6.752458 4.021978 8.813565 5.013329 5.618506 2.507603 5.004660 0.000000 2.792744 7.190667 5.933518 8.171283 3.450783 4.715656 3.920198 2.172937 2.193472 3.453926 1.093973 5.782720 7.115584 2.589364 8.584258 5.370246 4.718680 5.015468 2.481563 4.347972 0.000000 2.133202 9.215258 7.231246 9.812872 5.196160 6.626209 5.116059 4.222162 2.770866 4.086894 2.871265 7.434282 8.895273 1.107641 10.652247 7.313205 6.830306 6.109975 4.740885 4.511235 2.383908 0.000000 2.048227 10.345985 8.251985 10.936456 6.131366 7.635809 5.716677 5.367966 3.328425 4.432513 3.960981 8.495307 10.011775 1.099869 11.813952 8.145186 7.993416 6.592536 6.049076 4.488851 3.683144 1.804790 0.000000 2.133982 9.268731 7.734954 10.193115 5.211122 6.634074 5.133797 4.232892 2.780746 4.102276 2.878079 7.720468 9.149848 1.107776 10.694840 7.088586 6.828155 6.134053 4.749618 4.529008 2.382307 1.809591 1.804642 0.000000 10.470733 2.132639 5.071259 2.722680 6.240523 4.734579 6.975172 7.166653 9.079916 8.375079 8.547722 4.164072 2.721657 11.369079 1.102673 4.412084 4.598792 6.607547 6.961841 9.057724 9.301207 11.302960 12.369510 11.320329 0.000000 10.428215 2.131700 5.051570 2.747203 6.235330 4.773710 7.198853 6.905022 9.033286 8.540949 8.303513 4.168474 2.734256 11.163416 1.102741 4.828708 4.333807 7.045102 6.498893 9.344416 8.918885 10.930843 12.205836 11.128026 1.798677 0.000000 10.253506 2.062479 5.629213 3.814936 6.051270 4.573527 7.066269 6.677001 8.854209 8.401697 8.085447 4.498568 3.317815 10.963866 1.098300 4.297006 4.052168 6.960671 6.233136 9.233365 8.679312 10.867483 12.016835 10.767850 1.818235 1.818032 0.000000 1.9984629 0.2112573 0.1992681 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5673 LenP2D= 18879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.25D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.000203103317 -726.086397977946 -0.086194874629 -726.179967100803 -0.093569122856 -725.675436015676 0.504531085127 -726.262585482131 -0.587149466455 -726.292202246135 -0.029616764004 -726.305134595421 -0.012932349285 -726.305430300594 -0.000295705173 -726.305435972235 -0.000005671641 -726.305441179046 -0.000005206811 -726.305340837806 0.000100341240 -726.305340910533 -0.000000072728 -726.305340921927 -0.000000011393 -726.305340993907 -0.000000071981 -726.305341000693 -0.000000006786 -726.305341000950 -0.000000000257 -726.305341001013 -0.000000000063 -726.305341001034 -0.000000000021 -726.305341001 18 7.241002353767e+02 -3.569688078776e+03 1.183748159773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 4160749568 MDV= 4044729776 LenX= 4044729776 LenY= 4044699059 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48372452e-01 -1.64666087e+00 1.02494009e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.024781459 0.025675707 0.001351550 -0.005107734 -0.021388445 0.007383233 -0.022950117 0.011988827 -0.042058060 0.043636733 0.033554876 -0.004270302 0.030821115 -0.003428073 0.009158122 -0.011345362 -0.000841208 -0.000343113 -0.011763119 0.008650674 -0.000744751 -0.005974321 -0.004217659 -0.002488567 0.007774690 -0.011959332 -0.001657052 -0.004207978 0.018471301 0.003374466 0.012163270 -0.019122561 -0.002285192 0.006035985 -0.011303899 0.027130600 -0.041789214 -0.003858035 0.000390453 -0.018655730 -0.004910756 -0.005020177 0.027441929 -0.012634376 0.004402530 0.005497030 0.003746659 0.005856769 0.007206294 -0.004544298 0.002377521 0.003513772 0.004757866 0.001763491 0.004280110 -0.004900131 -0.000257930 -0.005538716 0.003238004 -0.000350773 -0.006737612 -0.001957421 -0.001786670 0.005174650 -0.006229634 -0.004560798 -0.004160954 0.005059810 0.000322305 0.003657395 -0.008084321 0.003037433 0.004376701 0.005277479 0.002147128 0.004726374 0.003670901 -0.003769145 -0.003293731 -0.004711955 0.000896930 0.043636733 0.013388639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.325571419342 -726.326631305756 -0.001059886414 -726.326636781840 -0.000005476083 -726.326637076329 -0.000000294489 -726.326723507493 -0.000086431164 -726.326723199091 0.000000308402 -726.326723685962 -0.000000486871 -726.326723771442 -0.000000085480 -726.326723786502 -0.000000015061 -726.326723788801 -0.000000002299 -726.326723788904 -0.000000000103 -726.326723788948 -0.000000000044 -726.326723788950 -0.000000000002 -726.326723789 13 7.229261082392e+02 -3.525198494733e+03 1.162342688775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 4160749568 MDV= 4044729776 LenX= 4044729776 LenY= 4044699059 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831183 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13233 0.85936 0.94559 0.90146 0.99172 1.14110 1.29577 0.19814 0.33505 0.46535 1.13242 0.85927 0.95359 0.88856 1.07177 1.14850 1.19015 0.27523 0.34574 0.39765 1.13259 0.85906 0.98571 0.86629 1.32424 1.01451 1.01235 0.39679 0.26587 0.27726 1.13257 0.85909 0.98312 0.85404 1.19637 1.10824 1.05856 0.31560 0.34214 0.34029 1.17434 0.81404 0.74970 0.39051 0.87978 0.91333 0.80334 -0.15764 -0.26147 0.18004 1.17420 0.81408 0.72199 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.265886 -0.262882 -0.134664 -0.190019 0.514019 -0.657313 -0.317393 -0.448455 0.319554 -0.363768 -0.350120 0.135859 0.156101 -0.538525 -0.499022 0.260364 0.268056 0.237514 0.225405 0.250211 0.239200 0.221544 0.245446 0.219144 0.249117 0.248647 0.237865 0.00000 2.72690564e-02 -1.88547114e+00 1.04215996e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0693 -4.7924 2.6489 5.4762 -66.6070 -84.9956 -91.8200 -4.1106 13.5067 6.9200 14.5338 -3.8547 -10.6791 -4.1106 13.5067 6.9200 -6.2653 -3.1741 2.8178 -15.7864 -99.8696 28.5483 1.6058 -4.6130 9.4584 5.8772 -4854.2852 -542.8532 -263.6576 -135.3664 277.1254 -99.3093 58.1002 -23.4271 46.3040 -1042.5765 -1035.5684 -147.2451 64.8019 11.7255 -41.0769 0 -726.3267238 3.514E-9 1.078E-5 10.8055431,-2.8658842,-7.939659,-3.0561302,10.0419107,5.1448192 C01 [X(C11H12O4)] 0.0272691 -1.8854711 1.04216 @ 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-0.000008578 196.11529999999993 AuxInfo=1/0/N:14,15,7,8,10,11,6,5,9,12,13,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1;s7s9;s8s9;s3s6;s2s4s12;s1;s2;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000089159 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,7,8,10,11,6,5,9,12,13,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1;s7s9;s8s9;s3s6;s2s4s12;s1;s2;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20033.inp" -scrdir="/scratch/" chk=000089159-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 000089159 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000095 0.000033 0.083688 0.032843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.924191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.6029783684 174 408 174 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:14,15,7,8,10,11,6,5,9,12,13,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1;s7s9;s8s9;s3s6;s2s4s12;s1;s2;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.506369 0.000000 6.337432 3.575901 0.000000 9.027597 2.333812 2.862332 0.000000 4.248051 4.261289 2.931076 5.061409 0.000000 5.764107 2.752199 2.470815 3.802828 1.516450 0.000000 3.685121 5.193221 3.102694 5.588051 1.421653 2.563201 0.000000 3.761421 5.075337 4.035857 6.088956 1.413118 2.543138 2.431298 0.000000 1.403977 7.104293 5.097434 7.699611 2.847457 4.363679 2.444145 2.441121 0.000000 2.384625 6.553577 4.270196 6.918349 2.461263 3.855625 1.404622 2.813676 1.418250 0.000000 2.497913 6.471225 5.004827 7.342656 2.469417 3.854539 2.826393 1.414686 1.415707 2.453643 0.000000 6.579511 2.437874 1.249475 2.492882 2.578636 1.528985 3.187776 3.684255 5.228430 4.516582 4.893671 0.000000 8.113390 1.396223 2.412805 1.245731 3.993656 2.630620 4.686629 4.990827 6.745178 6.047676 6.299331 1.559894 0.000000 1.464156 9.321946 7.384754 9.996605 5.151688 6.637400 4.894071 4.301807 2.451427 3.724870 2.888304 7.546422 9.037839 0.000000 9.988975 1.487197 4.838568 2.751908 5.744114 4.233771 6.661423 6.506617 8.585998 8.031549 7.913734 3.817286 2.439856 10.780249 0.000000 6.239071 2.697517 3.124482 4.000962 2.184015 1.111962 2.913654 3.261101 4.873850 4.228807 4.489280 2.124128 2.839477 7.180085 4.068875 0.000000 6.265664 2.488940 3.199638 4.000700 2.179127 1.106352 3.480703 2.642924 4.871301 4.639756 4.056222 2.140501 2.783402 6.938787 3.877056 1.746744 0.000000 4.544557 5.061388 2.816881 5.175661 2.184032 2.779154 1.095387 3.428433 3.431407 2.160399 3.921637 3.025624 4.412410 5.850364 6.462509 2.892638 3.850121 0.000000 4.657299 4.841758 4.458671 6.104717 2.174614 2.744946 3.429549 1.097147 3.429899 3.910789 2.167964 3.907595 4.974188 4.952556 6.172700 3.487874 2.377634 4.341808 0.000000 2.561214 7.357322 4.837168 7.521766 3.459697 4.746095 2.184897 3.907616 2.166534 1.094133 3.435087 5.242015 6.752458 4.021978 8.813566 5.013330 5.618506 2.507603 5.004660 0.000000 2.792745 7.190667 5.933518 8.171283 3.450782 4.715655 3.920198 2.172937 2.193473 3.453927 1.093974 5.782720 7.115584 2.589364 8.584258 5.370246 4.718680 5.015468 2.481563 4.347973 0.000000 2.133202 9.215258 7.231246 9.812872 5.196160 6.626208 5.116058 4.222162 2.770866 4.086895 2.871265 7.434282 8.895273 1.107640 10.652246 7.313205 6.830305 6.109975 4.740885 4.511235 2.383908 0.000000 2.048226 10.345984 8.251985 10.936456 6.131366 7.635808 5.716676 5.367966 3.328425 4.432514 3.960980 8.495307 10.011775 1.099869 11.813951 8.145186 7.993416 6.592535 6.049076 4.488851 3.683144 1.804790 0.000000 2.133982 9.268731 7.734954 10.193115 5.211122 6.634073 5.133797 4.232891 2.780746 4.102277 2.878079 7.720468 9.149848 1.107776 10.694839 7.088586 6.828155 6.134053 4.749618 4.529008 2.382307 1.809592 1.804643 0.000000 10.470733 2.132639 5.071259 2.722680 6.240523 4.734579 6.975172 7.166652 9.079916 8.375079 8.547722 4.164071 2.721657 11.369078 1.102673 4.412084 4.598792 6.607547 6.961841 9.057724 9.301207 11.302960 12.369510 11.320329 0.000000 10.428215 2.131699 5.051569 2.747203 6.235330 4.773709 7.198853 6.905021 9.033286 8.540948 8.303512 4.168473 2.734255 11.163416 1.102741 4.828707 4.333807 7.045101 6.498892 9.344416 8.918884 10.930842 12.205835 11.128025 1.798677 0.000000 10.253506 2.062479 5.629212 3.814935 6.051270 4.573528 7.066269 6.677001 8.854209 8.401697 8.085447 4.498568 3.317815 10.963866 1.098300 4.297006 4.052168 6.960671 6.233136 9.233365 8.679312 10.867483 12.016835 10.767850 1.818235 1.818032 0.000000 C11H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:14,15,7,8,10,11,6,5,9,12,13,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1;s7s9;s8s9;s3s6;s2s4s12;s1;s2;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9984629 0.2112572 0.1992680 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= 6555 NPrTT= 33762 LenC2= 5673 LenP2D= 18879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.25D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.020073195190 -726.087255477838 -0.067182282648 -726.172599719892 -0.085344242055 -725.620973323559 0.551626396333 -726.286529143177 -0.665555819618 -726.321590413376 -0.035061270199 -726.326181975248 -0.004591561872 -726.326675420204 -0.000493444956 -726.326735552960 -0.000060132756 -726.326740088667 -0.000004535707 -726.326715688687 0.000024399980 -726.326715158174 0.000000530513 -726.326715901599 -0.000000743425 -726.326715902971 -0.000000001372 -726.326715922056 -0.000000019085 -726.326715922858 -0.000000000802 -726.326715922916 -0.000000000058 -726.326715922936 -0.000000000020 -726.326715922953 -0.000000000018 -726.326715923 19 7.229261661193e+02 -3.525198715153e+03 1.162342854742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595641. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 3.19D+02 1.15D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.45D+02 2.51D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 5.16D-01 7.03D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 2.97D-04 1.90D-03. 58 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 3.34D-08 2.59D-05. 10 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 4.62D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 7.23D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 394 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.465 -4.292 120.205 7.424 6.342 81.582 306.033 -10.119 260.011 11.867 11.703 143.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1141.100S 2017-06-17T14:37:59.000+02:00 -18.83118 -18.79169 -18.78510 -18.78426 -10.04562 -10.01736 -9.96756 -9.96353 -9.95099 -9.92337 -9.91409 -9.90946 -9.90684 -9.90487 -9.90116 -1.03122 -0.98125 -0.96715 -0.95202 -0.77990 -0.72628 -0.69264 -0.67946 -0.66092 -0.62632 -0.58238 -0.55414 -0.52601 -0.50340 -0.47931 -0.45830 -0.44862 -0.43404 -0.43194 -0.41779 -0.41235 -0.40447 -0.39905 -0.39631 -0.37909 -0.37603 -0.37373 -0.35822 -0.33642 -0.33049 -0.32913 -0.32529 -0.30869 -0.27949 -0.27874 -0.27256 -0.25537 -0.22835 -0.22116 -0.19059 -0.12538 -0.03753 -0.02718 -0.01174 0.02305 0.04397 0.07777 0.08452 0.09134 0.09630 0.10898 0.13110 0.14029 0.14310 0.14948 0.15666 0.15939 0.16278 0.16789 0.16953 0.17585 0.18016 0.19499 0.20293 0.21173 0.21435 0.22460 0.23123 0.24154 0.24701 0.25757 0.27955 0.28722 0.29577 0.29743 0.30290 0.31362 0.31682 0.33827 0.34181 0.34792 0.35731 0.37571 0.38050 0.38948 0.39767 0.40206 0.40751 0.41654 0.42766 0.43275 0.44472 0.44859 0.46592 0.48500 0.49727 0.50491 0.51662 0.54832 0.56796 0.59690 0.62404 0.62691 0.65109 0.66405 0.68611 0.70163 0.72262 0.73679 0.76228 0.77295 0.78332 0.79029 0.80676 0.81566 0.84087 0.86103 0.86472 0.89970 0.91907 0.94373 0.96868 0.97550 1.00174 1.01388 1.02452 1.04069 1.04704 1.04829 1.06849 1.08222 1.08975 1.13576 1.15664 1.18987 1.20241 1.28157 1.35335 1.41146 1.47232 1.62289 1.64529 1.70138 1.78597 22.27929 22.38344 22.48339 22.51152 22.52886 22.54022 22.57682 22.62172 22.67372 22.71045 22.78369 41.47418 41.50680 41.52251 41.55900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.265888 -0.262874 -0.134668 -0.190034 0.513921 -0.657366 -0.317282 -0.448443 0.319541 -0.363738 -0.350096 0.135875 0.156130 -0.538561 -0.499008 0.260385 0.268071 0.237493 0.225379 0.250204 0.239195 0.221564 0.245442 0.219144 0.249113 0.248637 0.237865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.265888 -0.262874 -0.134668 -0.190034 0.513921 -0.128910 -0.079789 -0.223064 0.319541 -0.113534 -0.110901 0.135875 0.156130 0.147588 0.236607 0.00000 -5.87682146e-03 -2.10100577e+00 4.77549482e-01 1.97465185e+02 -4.29217954e+00 1.20205005e+02 7.42410681e+00 6.34235526e+00 8.15823376e+01 -5.2154 0.0005 0.0008 0.0009 4.6708 7.2398 15.9938 27.1751 28.8917 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8142 26.6751 28.7942 59.8286 95.3126 97.7178 138.0923 151.0256 175.3550 209.2781 242.3771 267.3674 320.2526 337.7064 352.0857 406.0770 414.1972 420.2235 453.7671 510.2333 531.9240 629.6581 648.9818 693.5278 711.3670 748.1852 785.0753 810.8353 821.7163 844.1711 909.2914 922.5435 940.6363 961.6762 989.0631 1004.6864 1019.6537 1111.1042 1112.6355 1113.5598 1133.7573 1147.2475 1157.3035 1168.3239 1182.5446 1216.6295 1232.8541 1301.2480 1322.9038 1385.0064 1415.9852 1418.7006 1422.6033 1436.9603 1452.5508 1460.6174 1467.6667 1474.0994 1505.9512 1586.1672 1627.7800 1634.6297 1647.9936 2957.7768 2958.7897 3008.1088 3033.7591 3044.5965 3112.1464 3119.7834 3124.8379 3140.4396 3156.9476 3162.8202 3169.5587 5.7464 5.6357 4.5209 4.5391 1.0927 3.3877 4.7358 3.9554 4.0218 2.9642 1.1947 4.3048 2.4885 7.4273 7.0443 4.9905 3.0991 4.7031 5.3848 2.8558 4.3819 6.3696 4.0518 5.4199 3.6335 5.1409 3.3001 1.6843 2.1367 2.4593 2.0675 8.5080 1.5997 1.3789 8.6930 2.7311 4.3685 1.2961 1.3044 1.3168 6.3574 1.4362 1.3328 1.1410 1.2486 1.8869 3.7904 1.4525 1.7724 4.4424 1.6049 1.1738 1.7845 1.1701 1.0495 1.0506 1.0502 1.0743 2.5386 7.0411 6.4924 10.2475 10.3281 1.0378 1.0630 1.0294 1.0887 1.1037 1.1048 1.0896 1.0991 1.0890 1.1052 1.0936 1.0963 0.0006 0.0024 0.0022 0.0096 0.0058 0.0191 0.0532 0.0532 0.0729 0.0765 0.0414 0.1813 0.1504 0.4991 0.5145 0.4849 0.3133 0.4893 0.6533 0.4380 0.7305 1.4879 1.0055 1.5359 1.0833 1.6955 1.1984 0.6524 0.8500 1.0326 1.0072 4.2663 0.8339 0.7514 5.0104 1.6242 2.6760 0.9428 0.9514 0.9621 4.8147 1.1137 1.0517 0.9176 1.0288 1.6455 3.3943 1.4491 1.8276 5.0208 1.8958 1.3920 2.1279 1.4235 1.3046 1.3206 1.3328 1.3754 3.3920 10.4374 10.1356 16.1328 16.5265 5.3495 5.4829 5.4878 5.9038 6.0281 6.3045 6.2484 6.3232 6.3280 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