Gaussian 09 GINC-KIMIK2063 CBGUSER 000040066 EM64L-G09RevD.01 7-May-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 152.1058 0 1 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s1;s5;s3s6;s3;s4;s8;s9s10;s2s6;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25793.inp" -scrdir="/scratch/" chk=000040066.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 4 5 12 4 7 8 9 6 13 14 7 12 15 10 16 11 17 11 18 19 20 1.3682 1.4366 1.2252 1.3988 1.4566 1.4 1.3973 1.4952 1.096 1.0962 1.3348 1.4641 1.084 1.3958 1.0875 1.3943 1.0869 1.3935 1.0862 1.0862 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 1 1 3 1 1 1 6 6 13 5 5 7 3 3 6 3 3 10 4 4 11 8 8 11 9 9 10 2 2 6 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 8 8 3 9 9 6 13 14 13 14 14 7 12 12 6 15 15 10 16 16 11 17 17 11 18 18 10 19 19 6 20 20 117.8821 119.849 119.4597 120.6848 123.4286 116.363 120.1916 116.394 106.0624 107.2757 109.6727 109.6743 107.3579 123.2823 118.836 117.8814 117.2726 119.3383 123.386 120.2254 120.7814 118.9931 120.0516 120.4487 119.4997 120.0746 119.9479 119.9771 119.9946 120.0015 120.0038 122.6052 121.0542 116.3406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 7 7 8 8 4 4 8 8 4 4 7 7 1 1 3 3 1 1 13 13 14 14 5 5 12 12 5 5 7 7 3 3 16 16 4 4 17 17 8 8 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 4 4 5 5 5 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 3 9 6 13 14 1 9 1 9 6 15 6 15 10 16 10 16 11 17 11 17 7 12 7 12 7 12 3 15 3 15 2 20 2 20 11 18 11 18 10 19 10 19 9 19 9 19 11.5559 -169.9336 -16.0811 -138.3559 107.1454 -0.2271 -178.6831 178.8541 0.3981 -5.7917 174.8221 175.1386 -4.2476 0.0377 -179.8737 179.111 -0.8003 -179.1596 0.9282 -0.5978 179.49 10.653 -169.5418 131.0145 -49.1803 -111.3203 68.4849 0.2858 179.645 -179.5211 -0.162 0.1317 -179.9199 179.9474 -0.1042 -0.2756 179.9461 179.6373 -0.141 0.3585 -179.801 -179.7284 0.112 0.0772 -179.7632 179.8555 0.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3704 LenP2D= 13350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.85D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.01265 0.01543 0.01723 0.01833 0.02058 0.02098 0.02119 0.02130 0.02145 0.02158 0.02169 0.02183 0.02330 0.05780 0.06589 0.07251 0.11258 0.11762 0.13957 0.15938 0.15999 0.16008 0.16027 0.16121 0.20162 0.21530 0.21911 0.22585 0.22744 0.23874 0.24071 0.25496 0.27975 0.31969 0.32864 0.34100 0.34130 0.34592 0.35129 0.35231 0.35266 0.35317 0.35513 0.36625 0.40417 0.42022 0.44622 0.45975 0.46881 0.47513 0.48366 0.58928 0.86852 RFO step: Lambda=-9.17344633D-09. 1 2 0.00074006 0.00000062 0.00000249 0.00000246 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.64015 2.81778 2.39468 2.70855 2.74681 2.68741 2.66613 2.86599 2.07993 2.09668 2.60174 2.76940 2.07555 2.65915 2.07257 2.66698 2.06705 2.68255 2.06800 2.07013 2.11597 2.04374 2.05909 2.07026 2.15113 2.12386 2.04879 2.10832 1.96967 1.84157 1.87994 1.94298 1.93309 1.89234 2.08851 2.07836 2.11577 2.10951 2.07687 2.09618 2.10899 2.07448 2.09971 2.08261 2.07767 2.12289 2.08642 2.10037 2.09635 2.10928 2.08204 2.09187 2.16517 2.11303 2.00498 0.39957 -2.81296 -0.63626 -2.76159 1.50303 0.02857 -3.03970 3.09387 0.02560 -0.19129 2.91224 3.03040 -0.14926 0.00028 -3.13755 3.06130 -0.07653 -3.10356 0.04409 -0.03224 3.11542 0.48802 -2.68870 2.55506 -0.62167 -1.62124 1.48521 -0.08493 3.09515 3.09258 -0.01054 0.04600 -3.08960 -3.13129 0.01629 -0.01894 3.13284 3.11884 -0.01257 0.01316 -3.12633 -3.13465 0.00904 0.01230 -3.13141 -3.13945 0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -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 0.00001 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 0.00003 -0.00004 0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00043 -0.00003 -0.00002 0.00004 -0.00014 0.00010 0.00003 -0.00027 -0.00001 0.00014 0.00004 0.00003 0.00008 -0.00025 0.00016 0.00008 -0.00010 0.00005 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00003 0.00136 0.00116 -0.00226 -0.00214 -0.00230 0.00012 0.00033 -0.00013 0.00008 -0.00068 -0.00080 -0.00041 -0.00053 0.00001 0.00001 -0.00026 -0.00026 0.00011 0.00014 -0.00011 -0.00007 0.00177 0.00160 0.00160 0.00144 0.00175 0.00159 -0.00032 -0.00020 -0.00015 -0.00004 0.00018 0.00017 0.00001 0.00000 -0.00006 -0.00004 -0.00007 -0.00004 0.00005 0.00006 0.00001 0.00003 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00019 0.00000 -0.00003 -0.00007 -0.00006 -0.00022 -0.00002 -0.00016 0.00004 0.00008 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00005 0.00005 0.00018 0.00014 -0.00002 -0.00005 -0.00010 -0.00016 -0.00004 -0.00010 -0.00008 -0.00014 0.00007 0.00012 0.00013 0.00018 -0.00008 -0.00005 -0.00013 -0.00011 -0.00003 0.00003 -0.00004 0.00002 -0.00003 0.00000 0.00001 0.00003 0.00006 0.00003 0.00000 -0.00003 0.00003 -0.00008 0.00005 0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00044 -0.00002 -0.00001 0.00002 -0.00016 0.00011 0.00002 -0.00028 0.00004 0.00014 0.00005 0.00001 0.00006 -0.00024 0.00013 0.00010 -0.00012 0.00004 0.00008 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00155 0.00115 -0.00228 -0.00221 -0.00236 -0.00010 0.00031 -0.00029 0.00012 -0.00060 -0.00075 -0.00039 -0.00055 -0.00001 0.00001 -0.00022 -0.00020 0.00028 0.00028 -0.00012 -0.00012 0.00166 0.00145 0.00156 0.00134 0.00167 0.00145 -0.00024 -0.00008 -0.00002 0.00014 0.00010 0.00012 -0.00013 -0.00011 -0.00010 -0.00001 -0.00011 -0.00002 0.00002 0.00006 0.00002 0.00006 0.00009 0.00005 0.00001 -0.00003 2.64017 2.81770 2.39473 2.70856 2.74686 2.68742 2.66612 2.86599 2.07991 2.09671 2.60178 2.76937 2.07554 2.65915 2.07257 2.66698 2.06706 2.68256 2.06801 2.07013 2.11595 2.04330 2.05907 2.07025 2.15114 2.12370 2.04891 2.10834 1.96939 1.84160 1.88008 1.94303 1.93310 1.89240 2.08827 2.07848 2.11588 2.10939 2.07691 2.09625 2.10897 2.07451 2.09970 2.08261 2.07767 2.12289 2.08644 2.10036 2.09634 2.10926 2.08207 2.09186 2.16516 2.11299 2.00503 0.40112 -2.81181 -0.63855 -2.76380 1.50067 0.02847 -3.03938 3.09357 0.02572 -0.19188 2.91149 3.03001 -0.14980 0.00028 -3.13755 3.06108 -0.07674 -3.10328 0.04437 -0.03236 3.11529 0.48969 -2.68726 2.55662 -0.62033 -1.61957 1.48667 -0.08517 3.09507 3.09256 -0.01040 0.04610 -3.08948 -3.13142 0.01618 -0.01903 3.13283 3.11874 -0.01259 0.01318 -3.12627 -3.13464 0.00910 0.01239 -3.13135 -3.13944 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.003532 0.000740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.834426e-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 1 1 2 3 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 4 5 12 4 7 8 9 6 13 14 7 12 15 10 16 11 17 11 18 19 20 1.3971 1.4911 1.2672 1.4333 1.4535 1.4221 1.4109 1.5166 1.1007 1.1095 1.3768 1.4655 1.0983 1.4072 1.0968 1.4113 1.0938 1.4195 1.0943 1.0955 1.1197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 1 1 3 1 1 1 6 6 13 5 5 7 3 3 6 3 3 10 4 4 11 8 8 11 9 9 10 2 2 6 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 8 8 3 9 9 6 13 14 13 14 14 7 12 12 6 15 15 10 16 16 11 17 17 11 18 18 10 19 19 6 20 20 117.0977 117.9774 118.6174 123.2506 121.6883 117.3873 120.7976 112.8536 105.514 107.7125 111.3247 110.7581 108.4229 119.6626 119.0811 121.2249 120.8657 118.996 120.1022 120.8363 118.8587 120.3047 119.3246 119.042 121.6325 119.5429 120.3426 120.112 120.8529 119.2919 119.8551 124.0548 121.0675 114.8767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 4 7 7 8 8 4 4 8 8 4 4 7 7 1 1 3 3 1 1 13 13 14 14 5 5 12 12 5 5 7 7 3 3 16 16 4 4 17 17 8 8 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 4 4 5 5 5 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 3 9 6 13 14 1 9 1 9 6 15 6 15 10 16 10 16 11 17 11 17 7 12 7 12 7 12 3 15 3 15 2 20 2 20 11 18 11 18 10 19 10 19 9 19 9 22.8935 -161.1708 -36.4552 -158.2277 86.117 1.6367 -174.1618 177.2655 1.4669 -10.9598 166.8593 173.6291 -8.5518 0.0162 -179.7685 175.3996 -4.3851 -177.8211 2.5263 -1.8471 178.5002 27.9618 -154.0514 146.3943 -35.6188 -92.8904 85.0965 -4.8659 177.339 177.1915 -0.6036 2.6357 -177.0211 -179.41 0.9332 -1.085 179.4983 178.6965 -0.7201 0.7542 -179.1256 -179.6025 0.5178 0.7046 -179.4163 -179.8774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s1;s5;s3s6;s3;s4;s8;s9s10;s2s6;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.274277 0.000000 2.436596 4.744108 0.000000 1.368162 4.987794 1.398775 0.000000 1.436629 2.858908 2.823121 2.402948 0.000000 2.491821 2.361751 2.384361 2.767198 1.495165 0.000000 2.880017 3.528076 1.456565 2.471084 2.491532 1.334831 0.000000 3.693860 5.984667 1.400040 2.417220 4.219862 3.667061 2.482540 0.000000 2.349904 6.360347 2.423783 1.397274 3.659058 4.164201 3.754193 2.790046 0.000000 4.156756 7.166695 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 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AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s1;s5;s3s6;s3;s4;s8;s9s10;s2s6;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.312995 0.000000 2.471853 4.875531 0.000000 1.397106 5.101394 1.433304 0.000000 1.491107 2.925778 2.875972 2.464379 0.000000 2.506013 2.415250 2.462052 2.843132 1.516614 0.000000 2.850892 3.647718 1.453549 2.474245 2.502471 1.376782 0.000000 3.748284 6.153894 1.422118 2.455468 4.287683 3.774396 2.530224 0.000000 2.399134 6.480492 2.472976 1.410853 3.729147 4.253857 3.776708 2.837215 0.000000 4.226061 7.336018 2.460498 2.830343 5.117226 4.922197 3.809374 1.407162 2.462058 0.000000 3.692833 7.467400 2.836190 2.435704 4.885048 5.105438 4.285885 2.442348 1.411307 1.419542 0.000000 3.818142 1.267212 3.815475 4.300496 2.570681 1.465504 2.476925 5.006532 5.709545 6.256300 6.542416 0.000000 2.076725 2.649938 3.841009 3.314691 1.100653 2.173850 3.358054 5.261211 4.473074 6.058733 5.724546 2.732978 0.000000 2.112132 3.281287 3.338893 2.926170 1.109516 2.173460 3.057322 4.651054 4.055854 5.424137 5.173202 3.060270 1.792854 0.000000 3.935183 3.969910 2.206112 3.458370 3.509165 2.149117 1.098334 2.779722 4.655975 4.172604 4.930626 2.704414 4.274602 4.021405 0.000000 4.639220 6.361722 2.175062 3.446988 4.936818 4.123419 2.761496 1.096758 3.933859 2.177267 3.440692 5.134931 5.905265 5.284516 2.566913 0.000000 2.600552 6.902506 3.455973 2.164561 4.043015 4.871659 4.635800 3.930874 1.093837 3.461596 2.192614 6.292951 4.601381 4.317610 5.589785 5.027417 0.000000 5.320193 8.302475 3.452509 3.924629 6.186531 5.900218 4.701078 2.175665 3.450603 1.094340 2.184353 7.175883 7.139333 6.463540 4.887265 2.513441 4.365404 0.000000 4.566025 8.510163 3.931656 3.425833 5.847321 6.172322 5.380926 3.434557 2.169023 2.182519 1.095466 7.616967 6.635714 6.090913 6.010712 4.346592 2.521086 2.513898 0.000000 4.663740 2.079440 4.106095 4.892929 3.553360 2.186796 2.655234 5.072048 6.282784 6.420854 6.927875 1.119723 3.818231 4.020678 2.403067 4.961815 6.990500 7.232014 8.020436 0.000000 2.6362857 0.5679850 0.4710893 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 3916 NPrTT= 20376 LenC2= 3696 LenP2D= 13270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.27D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.411837764612 -535.466298680298 -0.054460915687 -535.515440572376 -0.049141892078 -535.209448838629 0.305991733748 -535.559385267088 -0.349936428459 -535.583935836319 -0.024550569231 -535.584775499267 -0.000839662948 -535.584823295051 -0.000047795784 -535.584836709234 -0.000013414183 -535.584837727937 -0.000001018703 -535.584858142081 -0.000020414144 -535.584858279762 -0.000000137681 -535.584858208334 0.000000071428 -535.584858331909 -0.000000123576 -535.584858337525 -0.000000005615 -535.584858337737 -0.000000000212 -535.584858337752 -0.000000000015 -535.584858337743 0.000000000010 -535.584858338 18 5.338372051893e+02 -2.526399450229e+03 8.183793357043e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29074575e+00 8.03280525e-01 6.16525369e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.007065413 -0.012062348 -0.005681232 0.050718940 -0.033843372 0.002755310 0.011830632 0.026649396 -0.000650918 -0.014797482 -0.010747399 0.000735798 0.022575097 -0.004805583 0.002453403 0.030481025 0.001926245 -0.003009082 -0.036376450 0.001456253 0.001143034 -0.010097100 0.004572261 -0.000132108 -0.005736091 -0.011663893 -0.000139898 -0.007989147 0.016427660 0.000585668 -0.006568091 -0.005998842 -0.000465257 -0.034209541 0.013767880 -0.001744120 0.005162957 -0.002910207 -0.002050738 0.004673659 -0.002892075 0.007026802 0.003023164 0.007564602 -0.000575033 0.003909340 0.005374708 -0.000054223 0.003031239 -0.005398869 -0.000109894 -0.004615019 0.003925622 0.000285418 -0.005359072 -0.002931170 0.000125595 -0.002592646 0.011589133 -0.000498525 0.050718940 0.013227232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.597012942174 -535.597101081949 -0.000088139775 -535.597100651006 0.000000430944 -535.597101848790 -0.000001197785 -535.597158157414 -0.000056308624 -535.597158182869 -0.000000025455 -535.597158294627 -0.000000111758 -535.597158376384 -0.000000081757 -535.597158405746 -0.000000029362 -535.597158407474 -0.000000001728 -535.597158407543 -0.000000000069 -535.597158407549 -0.000000000005 -535.597158407557 -0.000000000008 -535.597158408 13 5.329999349538e+02 -2.505080878676e+03 8.082557271472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -18.807728 -18.761900 -9.986034 -9.985642 -9.969297 -9.946308 -9.938280 -9.935750 -9.929621 -9.929311 -9.921356 -9.920550 -0.985226 -0.949493 -0.799500 -0.768155 -0.709047 -0.695618 -0.633277 -0.612105 -0.569640 -0.544313 -0.500264 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22.658798 22.733857 22.759164 41.521119 41.544637 29.116333 29.117716 15.955825 15.955212 15.957964 15.953692 15.953614 15.953457 15.954945 15.956251 15.954327 15.955796 2.499481 2.655709 1.579623 1.616395 1.668408 1.675871 1.636481 1.675823 1.471545 1.664284 1.438886 1.412473 1.255793 1.275348 1.394568 1.407498 1.460485 1.371670 1.493984 1.956637 1.340732 1.417603 1.514311 1.591771 1.745433 1.177695 1.974755 1.364844 2.253963 1.722767 1.719851 1.496524 1.748322 1.651791 2.105308 1.373500 1.659856 1.346488 1.463747 1.166669 1.199213 1.247173 1.611942 1.400215 1.950058 1.164710 1.580277 1.454241 1.251790 1.180728 1.211697 1.197674 1.636661 1.586412 1.340797 1.467382 1.548878 1.435744 2.238250 1.662388 1.515057 1.752296 1.682128 1.701385 1.759261 2.007123 1.918159 1.958909 1.971808 2.013853 2.066755 1.621965 1.809147 1.896569 1.644603 2.723613 2.340041 1.947566 2.495454 2.356605 2.008845 2.479709 2.641923 2.532895 2.435721 2.715092 2.521580 2.235395 2.435968 2.634430 2.668634 2.783035 2.856959 2.853896 2.815065 2.960319 2.907857 2.889109 3.038654 2.942698 3.025983 2.645173 2.960733 2.641705 2.609120 2.616500 2.670278 2.713183 2.853279 2.873051 5.066348 5.405538 57.410515 57.409973 57.406782 57.400941 57.401037 57.395180 57.396210 57.397381 57.395831 57.380665 105.844894 105.841747 5.329999349538D+02 PT1196.100S Sun May 7 11:35:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.234772 -0.188758 0.345076 0.188837 -0.421509 0.343841 -0.477924 -0.388725 -0.365389 -0.265173 -0.207848 -0.242154 0.253518 0.241523 0.265438 0.239781 0.260484 0.236403 0.240116 0.177233 0.00000 -9.94631 -9.93828 -9.93575 -9.92962 -9.92931 -9.92136 -9.92055 -0.98523 -0.94949 -0.79950 -0.76815 -0.70905 -0.69562 -0.63328 -0.61211 -0.56964 -0.54431 -0.50026 -0.48397 -0.46487 -0.44448 -0.41853 -0.41487 -0.40937 -0.39754 -0.37647 -0.36188 -0.36078 -0.35162 -0.34035 -0.33054 -0.30445 -0.28598 -0.28427 -0.23355 -0.20853 -0.20291 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0.81696 -0.10817 -0.24952 0.23469 1.17446 0.81382 0.77434 0.34951 0.85695 0.87656 0.79415 -0.03074 0.03226 0.18585 1.17438 0.81409 0.74338 0.67276 0.73294 0.91048 0.95430 0.09780 0.11865 0.20571 1.17437 0.81400 0.75797 0.37893 0.92293 0.89042 0.78673 -0.07843 -0.18711 0.20832 1.17442 0.81389 0.75594 0.58790 0.92657 0.94792 0.72156 0.08022 0.19062 0.23593 1.17440 0.81404 0.75450 0.55510 0.91940 0.93600 0.74969 0.05842 0.17000 0.24231 1.17434 0.81410 0.75037 0.54388 0.89855 0.94699 0.78527 0.03549 0.15680 0.24685 1.17438 0.81418 0.75141 0.53456 0.92813 0.91496 0.77277 0.09106 0.02942 0.24628 1.17445 0.81414 0.75924 0.53251 0.94016 0.91472 0.73641 0.12007 -0.02720 0.23595 1.17460 0.81397 0.79021 0.49680 0.88146 0.93363 0.68239 0.10597 0.15644 0.18615 0.50903 0.22659 0.51095 0.25736 0.51186 0.23659 0.51486 0.24785 0.51045 0.23075 0.51504 0.25062 0.51496 0.24980 0.51123 0.31777 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.258338 -0.218476 0.352979 0.172841 -0.424477 0.331861 -0.434975 -0.373856 -0.352638 -0.257152 -0.200448 -0.221613 0.264380 0.231684 0.251545 0.237289 0.258802 0.234348 0.235245 0.171001 0.00000 -1.56034160e+00 8.12024347e-01 2.57253436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9660 2.0640 0.6539 4.5185 -79.7836 -62.2292 -72.0795 2.8534 0.8645 -1.1159 -8.4194 9.1349 -0.7154 2.8534 0.8645 -1.1159 -139.8213 12.2948 5.0215 -0.4687 5.7496 4.1206 9.7272 -3.9943 2.0067 -3.7740 -2666.7795 -527.1555 -90.0978 44.0092 26.9508 10.7852 -4.9952 18.3783 -8.3528 -416.8143 -420.2433 -115.9723 1.8649 2.4571 0.3201 0 -535.5971584 4.167E-9 1.264E-5 -6.2596512,6.7915578,-0.5319066,2.1214039,0.6427668,-0.8296602 C01 [X(C10H8O2)] -1.5603416 0.8120243 0.2572534 @ 0.000004667 0.000027008 -0.000028357 0.000031947 -0.000022442 0.000006792 -0.000011079 -0.000025428 -0.000005217 0.000019629 -0.000011237 0.000022512 -0.000016715 -0.000006127 0.000016757 0.000000591 -0.000004061 -0.000019944 0.000005315 0.000020911 0.000009206 0.000004042 0.000006751 -0.000003670 -0.000003215 0.000006356 0.000000233 0.000000338 0.000003814 0.000001430 -0.000002439 -0.000015025 -0.000010382 -0.000037331 0.000029435 0.000009300 0.000002515 0.000000571 0.000007109 0.000005165 0.000001047 0.000005674 -0.000002576 -0.000002438 -0.000002227 -0.000004379 -0.000001046 -0.000002450 0.000001569 -0.000003148 -0.000001506 -0.000002046 -0.000001040 -0.000004919 0.000000679 -0.000000561 -0.000003825 0.000003324 -0.000003340 0.000003485 152.1058 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s1;s5;s3s6;s3;s4;s8;s9s10;s2s6;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000040066 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s1;s5;s3s6;s3;s4;s8;s9s10;s2s6;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27176.inp" -scrdir="/scratch/" chk=000040066-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000019 0.001169 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.878284e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 628.2280778355 136 320 136 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s1;s5;s3s6;s3;s4;s8;s9s10;s2s6;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.312995 0.000000 2.471853 4.875531 0.000000 1.397106 5.101394 1.433304 0.000000 1.491107 2.925778 2.875972 2.464379 0.000000 2.506012 2.415250 2.462052 2.843131 1.516614 0.000000 2.850891 3.647718 1.453550 2.474244 2.502471 1.376782 0.000000 3.748284 6.153894 1.422117 2.455468 4.287683 3.774396 2.530224 0.000000 2.399134 6.480492 2.472976 1.410854 3.729147 4.253857 3.776708 2.837214 0.000000 4.226061 7.336017 2.460497 2.830343 5.117226 4.922197 3.809374 1.407162 2.462057 0.000000 3.692834 7.467400 2.836190 2.435704 4.885049 5.105438 4.285885 2.442348 1.411307 1.419542 0.000000 3.818142 1.267212 3.815475 4.300496 2.570680 1.465504 2.476924 5.006532 5.709545 6.256300 6.542416 0.000000 2.076724 2.649937 3.841009 3.314691 1.100652 2.173849 3.358054 5.261210 4.473074 6.058733 5.724546 2.732978 0.000000 2.112133 3.281287 3.338894 2.926171 1.109516 2.173460 3.057323 4.651054 4.055855 5.424137 5.173203 3.060270 1.792854 0.000000 3.935183 3.969910 2.206111 3.458369 3.509164 2.149117 1.098334 2.779722 4.655974 4.172604 4.930626 2.704414 4.274601 4.021405 0.000000 4.639221 6.361722 2.175062 3.446988 4.936818 4.123419 2.761496 1.096758 3.933859 2.177268 3.440692 5.134931 5.905265 5.284517 2.566912 0.000000 2.600552 6.902505 3.455972 2.164561 4.043015 4.871658 4.635800 3.930873 1.093837 3.461596 2.192614 6.292951 4.601380 4.317610 5.589784 5.027417 0.000000 5.320192 8.302475 3.452508 3.924629 6.186530 5.900217 4.701078 2.175665 3.450603 1.094340 2.184352 7.175883 7.139333 6.463540 4.887265 2.513441 4.365404 0.000000 4.566025 8.510163 3.931656 3.425833 5.847321 6.172321 5.380926 3.434557 2.169022 2.182519 1.095466 7.616967 6.635714 6.090914 6.010712 4.346592 2.521086 2.513898 0.000000 4.663740 2.079440 4.106096 4.892929 3.553360 2.186797 2.655234 5.072048 6.282784 6.420854 6.927876 1.119723 3.818232 4.020679 2.403067 4.961815 6.990500 7.232014 8.020437 0.000000 C10H8O2 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 0 152.1058 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s1;s5;s3s6;s3;s4;s8;s9s10;s2s6;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.6362864 0.5679850 0.4710894 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= 3916 NPrTT= 20376 LenC2= 3696 LenP2D= 13270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.27D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.436302458125 -535.481874190957 -0.045571732832 -535.514897718905 -0.033023527948 -535.238204238389 0.276693480516 -535.576673037909 -0.338468799520 -535.595590600736 -0.018917562827 -535.597014598361 -0.001423997625 -535.597071575620 -0.000056977259 -535.597095769228 -0.000024193608 -535.597097149853 -0.000001380624 -535.597162254501 -0.000065104648 -535.597162382078 -0.000000127577 -535.597162288841 0.000000093237 -535.597162505118 -0.000000216276 -535.597162519151 -0.000000014033 -535.597162519382 -0.000000000231 -535.597162519472 -0.000000000090 -535.597162519460 0.000000000012 -535.597162519 18 5.329999203589e+02 -2.505080902828e+03 8.082557421139e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 9.94D+02 2.12D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 2.57D+02 2.60D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 1.14D+00 1.17D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 9.90D-04 2.85D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 2.34D-07 4.89D-05. 7 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 3.48D-11 5.61D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 2.86D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.006 -3.794 109.982 -0.245 0.423 48.505 512.846 -37.847 237.860 -2.347 -3.468 73.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT628.600S Sun May 7 11:38:34 2017 -18.80773 -18.76190 -9.98603 -9.98564 -9.96930 -9.94631 -9.93828 -9.93575 -9.92962 -9.92931 -9.92136 -9.92055 -0.98523 -0.94949 -0.79950 -0.76816 -0.70905 -0.69562 -0.63328 -0.61211 -0.56964 -0.54431 -0.50026 -0.48397 -0.46487 -0.44448 -0.41853 -0.41487 -0.40937 -0.39754 -0.37647 -0.36188 -0.36078 -0.35162 -0.34035 -0.33054 -0.30445 -0.28598 -0.28427 -0.23355 -0.20853 -0.20291 -0.11943 -0.04968 -0.04067 0.00341 0.04038 0.08144 0.08840 0.09445 0.11349 0.12074 0.12290 0.13093 0.14461 0.15698 0.16956 0.17653 0.19598 0.20909 0.21166 0.21928 0.22812 0.24937 0.25877 0.26404 0.26716 0.29054 0.29471 0.31312 0.31507 0.33005 0.33590 0.35090 0.35362 0.37067 0.37134 0.37715 0.38440 0.39704 0.40081 0.41083 0.42127 0.43322 0.43661 0.45499 0.46765 0.48377 0.51747 0.52303 0.54607 0.56224 0.58059 0.59856 0.62060 0.65011 0.66930 0.70586 0.71984 0.74469 0.77883 0.83125 0.84017 0.86149 0.88332 0.89746 0.90598 0.92265 0.94930 0.96623 0.99711 1.02267 1.07265 1.10652 1.12007 1.12759 1.16633 1.18123 1.25455 1.30809 1.34994 1.44628 1.65779 1.75070 22.24904 22.42691 22.50220 22.55205 22.55846 22.57690 22.62968 22.65880 22.73386 22.75916 41.52112 41.54464 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.258328 -0.218474 0.353019 0.172830 -0.424524 0.331877 -0.434987 -0.373868 -0.352658 -0.257157 -0.200436 -0.221622 0.264388 0.231699 0.251543 0.237297 0.258810 0.234352 0.235240 0.171000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.258328 -0.218474 0.353019 0.172830 0.071564 0.331877 -0.183444 -0.136571 -0.093848 -0.022805 0.034804 -0.050622 0.00000 1.57173258e+00 -8.01791130e-01 2.16736072e-01 2.15006394e+02 -3.79350128e+00 1.09982248e+02 -2.44640011e-01 4.23320708e-01 4.85053509e+01 -12.7152 -0.0009 -0.0008 0.0006 6.7685 11.0262 66.7476 105.2392 158.4428 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 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