Gaussian 09 GINC-KIMIK2131 CBGUSER 000051165 EM64L-G09RevD.01 16-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,8,9,10,11,5,7,12,4,6,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:25OOOCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s6;s7;s7;s8;s9;s3s10s11;s3;s4;s5;s5;s6;s8;s9;s2;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12671.inp" -scrdir="/scratch/" chk=000051165.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 000051165 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 16 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13 4 5 6 20 12 13 5 6 14 15 16 7 17 8 9 10 18 11 19 12 21 12 22 23 24 25 1.4135 1.4334 1.4324 0.9725 1.361 1.4268 1.4759 1.5319 1.0797 1.0822 1.0824 1.491 1.0975 1.3948 1.3949 1.3948 1.0868 1.3949 1.0868 1.395 1.0866 1.395 1.0847 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 1 1 5 5 6 1 1 4 4 15 2 2 2 4 4 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 3 3 10 3 3 3 23 23 24 2 3 4 4 4 4 4 5 5 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 13 13 13 20 13 6 14 6 14 14 15 16 15 16 16 4 7 17 7 17 17 8 9 9 10 18 18 11 19 19 12 21 21 12 22 22 10 11 11 23 24 25 24 25 25 108.3374 117.0768 111.9026 117.8544 118.611 120.3697 115.9079 117.6072 117.4097 119.4418 118.2686 114.543 108.5367 110.0276 105.8715 112.7686 109.2604 110.1301 120.0 119.9978 120.0022 119.9998 120.9033 119.0968 120.0019 121.0413 118.9544 120.0071 119.6742 120.3187 119.996 116.1802 123.8236 119.9841 120.0229 119.993 111.5517 111.5551 107.1726 112.2669 106.9722 106.9685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 20 20 20 13 13 12 12 12 6 6 14 14 1 1 1 5 5 5 14 14 14 2 2 4 4 17 17 6 6 9 9 6 6 8 8 7 7 18 18 7 7 19 19 8 8 21 21 9 9 22 22 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 12 12 13 13 13 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 7 17 10 11 23 24 25 15 16 15 16 2 7 17 2 7 17 2 7 17 8 9 8 9 8 9 10 18 10 18 11 19 11 19 12 21 12 21 12 22 12 22 3 11 3 11 3 10 3 10 163.4428 39.6159 -79.3613 179.9987 -0.0146 63.2025 -63.2426 179.9812 6.1286 153.8091 -147.572 0.1086 78.1057 -159.7216 -36.9001 144.2179 -93.6094 29.2121 -60.9314 61.2413 -175.9372 -116.9492 63.0561 121.721 -58.2737 -0.6132 179.392 -179.9917 -0.0194 0.0031 179.9753 179.994 -0.5862 -0.0008 179.4191 -0.0031 179.9886 -179.9759 0.0158 -0.0015 179.8811 -179.4334 0.4492 179.9875 0.0008 -0.0041 -179.9908 -179.9852 0.0015 0.1416 -179.8717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4855 LenP2D= 16787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.75D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00262 0.01014 0.01337 0.01636 0.02150 0.02155 0.02156 0.02156 0.02157 0.02161 0.02164 0.02177 0.02206 0.02235 0.03303 0.04501 0.05224 0.05902 0.08017 0.10087 0.10705 0.13506 0.14295 0.15244 0.15902 0.15954 0.15999 0.16000 0.16001 0.16027 0.16048 0.16191 0.16486 0.17365 0.19264 0.20128 0.22002 0.23020 0.23874 0.24804 0.24982 0.28519 0.29686 0.31303 0.32778 0.33987 0.34187 0.34209 0.34247 0.34856 0.35183 0.35206 0.35277 0.35702 0.35793 0.35920 0.36354 0.36595 0.40841 0.41867 0.42323 0.43299 0.46188 0.46549 0.46725 0.49751 0.52860 0.55190 RFO step: Lambda=-2.58617721D-08. 1 2 0.00080746 0.00000036 0.00000034 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.85103 2.85435 2.78965 1.87315 2.64999 2.76902 2.82381 2.87262 2.07517 2.07510 2.07219 2.88245 2.10019 2.68209 2.67572 2.65807 2.07357 2.66852 2.07092 2.67955 2.06757 2.68039 2.06764 2.09261 2.09270 2.07814 1.89184 2.05243 2.03538 1.98759 2.11365 2.08140 1.99375 2.00382 2.01123 2.08428 2.08473 2.01723 1.82971 1.95229 1.92975 1.95093 1.88445 1.91435 2.10943 2.10431 2.06938 2.11241 2.08945 2.08130 2.11521 2.07850 2.08936 2.09007 2.12293 2.07017 2.08401 2.08584 2.11334 2.01242 2.17548 2.09526 1.94300 1.94301 1.83432 1.91303 1.91457 1.91445 3.04804 0.93060 -1.20843 3.13759 0.00345 1.07164 -1.06859 -3.14000 -0.02712 2.63572 -2.68958 -0.02675 1.53116 -2.63369 -0.52662 2.75180 -1.41305 0.69402 -0.84658 1.27175 -2.90436 -2.38041 0.77345 1.85696 -1.27236 -0.23262 2.92125 -3.12207 0.02667 0.00750 -3.12695 3.12324 -0.03442 -0.00636 3.11917 -0.00240 -3.13682 3.13208 -0.00234 0.00015 3.13873 -3.12528 0.01330 -3.13849 -0.00398 -0.00385 3.13066 3.13889 0.00508 0.00035 -3.13345 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00002 0.00001 0.00009 0.00005 -0.00002 -0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00004 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00010 0.00005 0.00003 0.00002 0.00002 -0.00006 0.00000 0.00004 0.00003 0.00009 -0.00005 -0.00006 0.00008 -0.00005 -0.00004 -0.00012 0.00017 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00002 -0.00003 0.00002 -0.00002 0.00008 -0.00005 -0.00003 0.00010 -0.00007 -0.00006 0.00003 0.00004 0.00000 0.00001 0.00003 -0.00010 0.00003 0.00004 -0.00077 -0.00064 -0.00054 -0.00001 -0.00001 -0.00006 0.00006 -0.00001 -0.00004 -0.00008 0.00006 0.00002 -0.00064 -0.00072 -0.00071 -0.00058 -0.00067 -0.00066 -0.00070 -0.00078 -0.00077 -0.00005 -0.00014 -0.00003 -0.00012 -0.00015 -0.00024 -0.00008 -0.00015 0.00001 -0.00006 0.00007 0.00000 -0.00002 -0.00009 0.00000 0.00001 0.00007 0.00008 0.00001 -0.00004 0.00008 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00005 -0.00007 -0.00001 0.00006 0.00001 0.00002 0.00000 0.00007 0.00002 -0.00001 -0.00002 0.00000 0.00008 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00015 0.00008 -0.00007 0.00013 -0.00008 -0.00004 -0.00004 -0.00010 0.00006 0.00006 -0.00001 0.00017 0.00004 -0.00012 -0.00008 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 -0.00008 0.00008 0.00001 0.00000 -0.00075 -0.00078 -0.00074 -0.00001 -0.00006 0.00003 -0.00007 -0.00001 -0.00014 0.00012 -0.00014 0.00012 -0.00031 -0.00019 -0.00024 -0.00023 -0.00012 -0.00016 -0.00024 -0.00013 -0.00018 -0.00064 -0.00049 -0.00083 -0.00068 -0.00076 -0.00062 0.00017 0.00014 0.00002 0.00000 -0.00013 0.00006 0.00001 0.00020 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00010 -0.00021 -0.00009 0.00001 0.00005 -0.00002 0.00002 0.00003 -0.00002 -0.00008 -0.00013 -0.00014 0.00001 0.00009 0.00002 0.00011 0.00004 0.00004 -0.00004 0.00000 -0.00002 0.00000 0.00007 -0.00004 0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00010 0.00011 -0.00005 0.00015 -0.00014 -0.00004 0.00000 -0.00007 0.00016 0.00001 -0.00007 0.00024 -0.00001 -0.00016 -0.00020 0.00016 -0.00002 0.00000 -0.00004 0.00003 -0.00002 -0.00005 0.00008 0.00000 -0.00005 0.00005 -0.00004 0.00012 -0.00008 -0.00005 0.00010 -0.00004 -0.00007 -0.00001 0.00008 -0.00001 0.00000 -0.00005 -0.00001 0.00004 0.00004 -0.00152 -0.00143 -0.00128 -0.00002 -0.00006 -0.00003 -0.00001 -0.00002 -0.00018 0.00004 -0.00008 0.00014 -0.00094 -0.00091 -0.00095 -0.00081 -0.00079 -0.00083 -0.00094 -0.00091 -0.00095 -0.00069 -0.00063 -0.00086 -0.00080 -0.00091 -0.00086 0.00009 0.00000 0.00003 -0.00006 -0.00007 0.00006 -0.00001 0.00011 -0.00005 -0.00001 0.00004 0.00008 0.00000 0.00006 -0.00012 -0.00006 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00002 -0.00003 -0.00008 2.85090 2.85437 2.78974 1.87318 2.65010 2.76906 2.82385 2.87258 2.07517 2.07509 2.07220 2.88252 2.10015 2.68212 2.67570 2.65802 2.07356 2.66852 2.07093 2.67957 2.06756 2.68034 2.06763 2.09261 2.09270 2.07812 1.89187 2.05233 2.03549 1.98754 2.11379 2.08126 1.99370 2.00382 2.01116 2.08444 2.08475 2.01716 1.82996 1.95228 1.92959 1.95073 1.88461 1.91433 2.10943 2.10427 2.06941 2.11239 2.08940 2.08138 2.11521 2.07846 2.08941 2.09003 2.12305 2.07009 2.08395 2.08593 2.11330 2.01235 2.17546 2.09534 1.94300 1.94301 1.83427 1.91302 1.91461 1.91448 3.04652 0.92918 -1.20972 3.13757 0.00339 1.07161 -1.06860 -3.14002 -0.02730 2.63576 -2.68967 -0.02660 1.53022 -2.63461 -0.52757 2.75099 -1.41384 0.69320 -0.84752 1.27084 -2.90531 -2.38110 0.77283 1.85610 -1.27316 -0.23353 2.92039 -3.12197 0.02667 0.00753 -3.12701 3.12317 -0.03436 -0.00637 3.11929 -0.00245 -3.13683 3.13212 -0.00226 0.00015 3.13880 -3.12540 0.01324 -3.13849 -0.00394 -0.00389 3.13066 3.13892 0.00507 0.00032 -3.13354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.002831 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.269731e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13 4 5 6 20 12 13 5 6 14 15 16 7 17 8 9 10 18 11 19 12 21 12 22 23 24 25 1.5087 1.5105 1.4762 0.9912 1.4023 1.4653 1.4943 1.5201 1.0981 1.0981 1.0966 1.5253 1.1114 1.4193 1.4159 1.4066 1.0973 1.4121 1.0959 1.418 1.0941 1.4184 1.0941 1.1074 1.1074 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 1 1 5 5 6 1 1 4 4 15 2 2 2 4 4 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 3 3 10 3 3 3 23 23 24 2 3 4 4 4 4 4 5 5 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 13 13 13 20 13 6 14 6 14 14 15 16 15 16 16 4 7 17 7 17 17 8 9 9 10 18 18 11 19 19 12 21 21 12 22 22 10 11 11 23 24 25 24 25 25 108.3945 117.5958 116.619 113.8806 121.103 119.2557 114.2333 114.8106 115.2351 119.4205 119.4465 115.5785 104.8347 111.8582 110.5668 111.7799 107.9713 109.6842 120.8616 120.5681 118.5667 121.0323 119.7166 119.2499 121.1928 119.0894 119.7114 119.752 121.6348 118.612 119.4048 119.5096 121.0854 115.3033 124.6455 120.0498 111.326 111.326 105.0988 109.6087 109.6966 109.6897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 20 20 20 13 13 12 12 12 6 6 14 14 1 1 1 5 5 5 14 14 14 2 2 4 4 17 17 6 6 9 9 6 6 8 8 7 7 18 18 7 7 19 19 8 8 21 21 9 9 22 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 6 12 12 13 13 13 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 7 17 10 11 23 24 25 15 16 15 16 2 7 17 2 7 17 2 7 17 8 9 8 9 8 9 10 18 10 18 11 19 11 19 12 21 12 21 12 22 12 22 3 11 3 11 3 10 3 174.6396 53.3196 -69.2382 179.7706 0.1977 61.4007 -61.226 -179.9085 -1.5538 151.0157 -154.1019 -1.5324 87.729 -150.8995 -30.1732 157.6667 -80.9618 39.7645 -48.5054 72.8661 -166.4075 -136.3875 44.3157 106.3959 -72.901 -13.328 167.3752 -178.8812 1.5283 0.4294 -179.161 178.9483 -1.9719 -0.3644 178.7154 -0.1375 -179.7264 179.4548 -0.134 0.0087 179.8363 -179.0654 0.7621 -179.822 -0.2279 -0.2207 179.3733 179.845 0.2912 0.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 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0.35028 -0.62163 0.32341 0.24373 0.41558 0.63158 0.20858 -0.44111 0.63718 0.06799 -0.09403 -0.75490 1.46356 -0.30774 0.25941 -0.08489 -0.54947 -0.11526 -0.44186 0.14358 -1.21568 0.02800 -0.25674 -0.17182 -0.66359 -0.02791 0.28796 0.12419 -0.11530 0.04468 -0.16793 0.53111 -1.54274 0.15912 -0.20034 -0.42045 -0.37666 -0.09210 -0.18493 0.69031 0.80565 0.09330 -0.63591 -0.83167 -1.30394 1.15005 -0.79175 0.68471 -0.45639 0.46633 -1.15714 1.24878 1.30789 0.07010 -0.49938 -0.12228 -0.03422 0.03210 -0.51293 -0.04493 -0.02752 -0.12295 0.02105 -0.00003 -0.00959 0.01885 0.01686 -0.05898 -0.06787 -0.00961 -0.00522 -0.02113 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13259 0.85902 0.97245 0.94229 1.02606 1.15368 1.19318 0.27426 0.32635 0.36050 1.13228 0.85951 0.94163 0.91113 1.21257 1.19736 1.05542 0.41205 0.42292 0.27582 1.13221 0.85947 0.93950 0.87965 1.04230 1.15858 1.27333 0.20780 0.31073 0.42948 1.17431 0.81401 0.77162 0.47398 0.75506 0.94328 0.91248 0.01286 0.11648 0.05678 1.17426 0.81426 0.76372 0.57966 0.82375 0.92221 0.90602 0.11125 0.13555 0.15836 1.17435 0.81394 0.74376 0.61721 0.91351 0.85539 0.82502 0.10851 0.13899 0.11195 1.17429 0.81398 0.75295 0.36416 0.90837 0.91379 0.81441 -0.14537 -0.22799 0.15636 1.17436 0.81403 0.75232 0.54219 0.92540 0.91977 0.78676 0.12301 0.16489 0.24431 1.17434 0.81393 0.74998 0.55312 0.92784 0.92874 0.77697 0.10223 0.16783 0.21183 1.17430 0.81409 0.74833 0.52748 0.92668 0.91773 0.80707 0.06682 0.14840 0.21889 1.17426 0.81406 0.74683 0.51874 0.93135 0.91391 0.81999 0.05211 0.13495 0.27133 1.17439 0.81400 0.77954 0.26246 0.77914 0.95711 0.83368 -0.02058 -0.06665 0.14763 1.17427 0.81430 0.74876 0.67982 0.92245 0.80742 0.93848 0.20547 0.10907 0.16510 0.52421 0.22105 0.52010 0.26411 0.52028 0.26060 0.52166 0.27470 0.51984 0.23277 0.51946 0.22720 0.49617 0.15844 0.51536 0.23018 0.51990 0.22696 0.51659 0.25880 0.51652 0.25899 0.51619 0.23129 4.3337 0.1026 1.4638 4.5754 -88.8097 -71.1787 -72.1319 12.2032 -1.8286 4.0222 -11.4362 6.1947 5.2415 12.2032 -1.8286 4.0222 127.6650 -9.2054 -7.1780 2.2862 11.4639 32.5867 -9.0612 -0.3315 -0.2704 2.0970 -3396.2521 -401.9014 -348.7732 146.2556 25.1395 -23.4283 10.4838 -16.2158 -21.0460 -584.6455 -576.1373 -133.9584 24.3625 -15.5490 2.6014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,8,9,10,11,5,7,12,4,6,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:25OOOCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s6;s7;s7;s8;s9;s3s10s11;s3;s4;s5;s5;s6;s8;s9;s2;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.213859 0.000000 7.851345 6.487919 0.000000 1.508702 2.374680 6.478633 0.000000 1.510459 3.765649 6.881133 1.494295 0.000000 2.577231 1.476221 5.765900 1.520127 2.624982 0.000000 3.846193 2.486470 4.241054 2.521522 3.352935 1.525327 0.000000 4.623552 3.692616 3.683463 3.519337 3.873715 2.561655 1.419301 0.000000 4.703688 2.964018 3.760942 3.218690 4.214879 2.555040 1.415931 2.437460 0.000000 5.915418 4.854032 2.382610 4.715841 5.007861 3.858668 2.459930 1.406590 2.821773 0.000000 5.984693 4.326861 2.497976 4.500250 5.283882 3.860121 2.463751 2.826252 1.412121 2.456975 0.000000 6.499037 5.111156 1.402314 5.116931 5.616625 4.367168 2.841966 2.443073 2.443922 1.417957 1.418402 0.000000 8.711805 7.170361 1.465304 7.260087 7.788154 6.643422 5.147157 4.894684 4.301574 3.725558 2.890453 2.453021 0.000000 2.196244 2.581188 6.596716 1.098132 2.245592 2.210660 2.934071 4.132932 3.138200 5.160666 4.404112 5.271892 7.171643 0.000000 2.208912 4.176479 6.684482 2.247396 1.098097 2.840168 3.384395 3.496904 4.478587 4.627253 5.418373 5.476353 7.750690 3.176193 0.000000 2.212737 4.620294 7.241253 2.246429 1.096558 3.567232 4.110186 4.628465 4.737687 5.592943 5.689754 6.062966 8.046355 2.570169 1.856883 0.000000 2.630212 2.137073 6.213672 2.142067 2.760100 1.111373 2.168821 2.646355 3.454612 4.047959 4.626608 4.859119 7.253742 3.087344 2.614459 3.835508 0.000000 4.491518 3.999448 4.547819 3.703097 3.793718 2.768868 2.182306 1.097284 3.434492 2.165831 3.923479 3.434023 5.855284 4.535929 3.156447 4.647124 2.397100 0.000000 4.630710 2.698700 4.663560 3.172140 4.390384 2.747838 2.171316 3.429434 1.095885 3.917545 2.174639 3.437467 4.962604 2.767755 4.886081 4.837817 3.802427 4.338907 0.000000 4.097915 0.991230 6.277634 3.246664 4.564718 2.021203 2.617828 3.650961 3.047317 4.707131 4.257169 4.957249 6.965700 3.498232 4.817964 5.469388 2.454279 3.972094 2.914428 0.000000 6.672078 5.804508 2.559777 5.594462 5.693453 4.748553 3.459520 2.188599 3.915636 1.094113 3.438362 2.166459 4.022065 6.128862 5.142819 6.261890 4.750850 2.516743 5.011374 5.614396 0.000000 6.750854 4.984684 2.788967 5.243198 6.094211 4.725404 3.447676 3.920292 2.171026 3.455257 1.094149 2.193538 2.586903 4.947108 6.343199 6.390745 5.584364 5.017517 2.494253 4.913221 4.348402 0.000000 8.489609 7.183957 2.133911 7.031591 7.517319 6.636545 5.201858 5.128163 4.229870 4.097389 2.879712 2.778428 1.107362 6.819499 7.590433 7.637095 7.349937 6.130550 4.762602 7.120018 4.523063 2.386304 0.000000 8.855754 6.944065 2.133948 7.374933 8.094523 6.638666 5.197959 5.123592 4.224510 4.094344 2.874791 2.777217 1.107409 7.230470 8.125386 8.430960 7.294904 6.122892 4.750175 6.638288 4.518012 2.377411 1.809886 0.000000 9.694916 8.213897 2.048405 8.267891 8.709152 7.640073 6.125592 5.715642 5.367362 4.430698 3.962523 3.328265 1.099706 8.218450 8.598530 8.945127 8.184460 6.596152 6.058700 7.977513 4.485950 3.680755 1.804571 1.804534 0.000000 1.9383018 0.3577505 0.3415838 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4838 LenP2D= 16654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.77D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.868692307240 -612.922352136373 -0.053659829133 -613.041331939311 -0.118979802938 -613.054757858273 -0.013425918962 -613.059305888045 -0.004548029772 -613.059765993791 -0.000460105746 -613.059773208390 -0.000007214599 -613.059778469021 -0.000005260631 -613.059817495938 -0.000039026917 -613.059817644695 -0.000000148756 -613.059817654038 -0.000000009343 -613.059817702599 -0.000000048561 -613.059817706215 -0.000000003615 -613.059817706273 -0.000000000059 -613.059817706294 -0.000000000020 -613.059817706 15 6.112278870251e+02 -2.979031786372e+03 9.815492843781e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70501975e+00 4.03774121e-02 5.75889375e-01 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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.070813509 0.009213472 -0.016338631 -0.019691938 0.028866300 -0.004030762 0.022714830 -0.026000187 -0.005062223 0.044031196 0.001851446 -0.027217886 0.020317848 -0.018561052 0.025170989 -0.000104720 -0.007604281 0.010784078 -0.012807885 -0.003107644 0.002964112 0.006838213 -0.005774141 -0.000396919 0.003739428 0.005303670 0.002456780 0.004148034 -0.017032302 -0.005474802 -0.014225906 0.018443185 0.003376015 -0.005552450 0.010637312 0.003117836 0.019342179 0.004786891 0.005129606 0.001287481 0.011896073 0.004069562 0.000244821 -0.010353503 -0.004219878 -0.004274953 0.001666270 0.009925278 -0.003860258 -0.012217891 0.006191370 -0.004234196 -0.004242246 -0.002131512 -0.004359357 0.004136424 -0.000024851 0.009668286 0.000747872 -0.012025877 0.005477666 -0.003238745 -0.000291912 0.006607254 0.001681961 0.001724530 -0.004829278 0.005682559 0.005311642 -0.003608345 0.008215987 -0.001981667 0.003945559 -0.004997433 -0.001024880 0.070813509 0.014175315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.081135859816 -613.081159243920 -0.000023384105 -613.081159171169 0.000000072751 -613.081159421517 -0.000000250348 -613.081159441224 -0.000000019707 -613.081159448276 -0.000000007052 -613.081159448401 -0.000000000126 -613.081159448416 -0.000000000015 -613.081159448417 0.000000000000 -613.081159448 9 6.101787378027e+02 -2.947706621779e+03 9.666511354726e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.800372 -18.768726 -18.762349 -9.973573 -9.963455 -9.957977 -9.953916 -9.947892 -9.917774 -9.917363 -9.916124 -9.915757 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0.938296 0.952249 0.969489 1.022169 1.033964 1.039649 1.044670 1.050217 1.076181 1.095180 1.136416 1.147955 1.176383 1.179215 1.248259 1.267695 1.330491 1.366115 1.474211 1.588100 1.734771 1.776475 22.268399 22.442317 22.504819 22.522176 22.568774 22.584997 22.628538 22.648006 22.712771 22.774430 41.475905 41.532088 41.550448 29.116484 29.118447 29.118104 15.957245 15.958649 15.958326 15.956548 15.957502 15.954894 15.954856 15.954844 15.954393 15.954545 2.540015 2.295457 2.532660 1.554166 1.724433 1.597598 1.725127 1.786992 1.806951 1.415577 1.610223 1.464488 1.363190 1.501353 1.507704 1.278259 1.170159 1.503670 1.288378 1.468439 1.232458 1.462488 1.446676 1.359392 1.229053 1.664917 1.644596 2.027779 1.728150 1.982798 1.851108 1.157942 2.174797 2.244202 1.833337 1.372834 1.704654 1.892289 1.911265 2.016502 1.795871 1.243661 1.498935 1.509988 1.308470 1.222109 1.265921 1.746684 1.496721 1.315737 1.569314 1.188167 1.679085 1.770821 1.537366 1.327273 1.395114 1.171087 1.118015 1.682177 1.507884 1.463375 1.555822 1.830626 1.537372 1.799695 1.355486 1.758827 1.409997 1.659917 2.137975 1.584837 1.411911 1.508909 2.067061 1.834108 1.870065 1.974107 2.078780 1.779472 2.168682 1.978595 1.915183 2.383960 2.015576 1.584239 1.965688 2.002399 2.309404 2.331206 3.089007 2.686727 2.043889 2.113837 2.515132 2.486806 2.520312 2.522822 2.625556 2.679740 2.635508 2.944402 2.821965 2.818330 2.790096 2.788240 3.019464 2.812840 3.002523 2.832091 2.705773 2.758793 2.718046 2.933109 2.671408 2.923049 2.644270 2.668469 2.769382 2.693186 2.728460 2.746465 2.980528 2.785305 3.043719 4.836312 5.091445 5.377485 57.411352 57.412249 57.391334 57.406302 57.407877 57.395769 57.387304 57.387268 57.398482 57.383557 105.852122 105.845111 105.841626 6.101787378027D+02 PT958.900S 2017-05-16T04:44:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.240373 -0.420696 -0.233044 -0.030863 -0.389028 -0.302622 0.475039 -0.447037 -0.406810 -0.349785 -0.377525 0.339287 -0.565157 0.254737 0.215784 0.219123 0.203639 0.247394 0.253334 0.345391 0.254459 0.253141 0.224609 0.224493 0.252511 0.00000 -9.95798 -9.95392 -9.94789 -9.91777 -9.91736 -9.91612 -9.91576 -9.91202 -0.97602 -0.95961 -0.92951 -0.78648 -0.71287 -0.68929 -0.66621 -0.62989 -0.59719 -0.56657 -0.54749 -0.52152 -0.48892 -0.46918 -0.45212 -0.43763 -0.42009 -0.41518 -0.40966 -0.40043 -0.38558 -0.37334 -0.35949 -0.35301 -0.33928 -0.32663 -0.31798 -0.29022 -0.28679 -0.28153 -0.27222 -0.23802 -0.22768 -0.21156 -0.19739 -0.04907 -0.04105 0.03169 0.03674 0.04209 0.06000 0.08408 0.08811 0.09160 0.09761 0.10980 0.12149 0.13303 0.13833 0.15033 0.15679 0.16146 0.16617 0.18128 0.18814 0.19293 0.20673 0.22086 0.22415 0.24620 0.26233 0.26989 0.28229 0.28982 0.29507 0.29924 0.30679 0.31706 0.32801 0.33366 0.34417 0.34864 0.36067 0.37433 0.38402 0.38784 0.39408 0.40543 0.41460 0.42095 0.42630 0.42999 0.45078 0.46332 0.47590 0.49562 0.51191 0.52396 0.57789 0.59055 0.61395 0.63233 0.64464 0.67912 0.71460 0.73579 0.75365 0.76427 0.77024 0.78213 0.82137 0.85377 0.85597 0.88809 0.90111 0.91644 0.93830 0.95225 0.96949 1.02217 1.03396 1.03965 1.04467 1.05022 1.07618 1.09518 1.13642 1.14796 1.17638 1.17921 1.24826 1.26770 1.33049 1.36612 1.47421 1.58810 1.73477 1.77647 22.26840 22.44232 22.50482 22.52218 22.56877 22.58500 22.62854 22.64801 22.71277 22.77443 41.47591 41.53209 41.55045 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 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 -18.80037 -18.76873 -18.76235 -9.97357 -9.96346 -9.95798 -9.95392 -9.94789 -9.91777 -9.91736 -9.91612 -9.91576 -9.91202 -0.97602 -0.95961 -0.92951 -0.78648 -0.71287 -0.68929 -0.66621 -0.62989 -0.59719 -0.56657 -0.54749 -0.52152 -0.48892 -0.46918 -0.45212 -0.43763 -0.42009 -0.41518 -0.40966 -0.40043 -0.38558 -0.37334 -0.35949 -0.35301 -0.33928 -0.32663 -0.31798 -0.29022 -0.28679 -0.28153 -0.27222 -0.23802 -0.22768 -0.21156 -0.19739 -0.04907 -0.04105 0.03169 0.03674 0.04209 0.06000 0.08408 0.08811 0.09160 0.09761 0.10980 0.12149 0.13303 0.13833 0.15033 0.15679 0.16146 0.16617 0.18128 0.18814 0.19293 0.20673 0.22086 0.22415 0.24620 0.26233 0.26989 0.28229 0.28982 0.29507 0.29924 0.30679 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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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13277 0.85891 0.98072 0.96414 0.96286 1.13908 1.19690 0.30103 0.35203 0.40245 1.13237 0.85943 0.94579 0.93034 1.24525 1.12160 1.06411 0.45080 0.39893 0.29115 1.13233 0.85936 0.94562 0.90109 1.00455 1.14040 1.28395 0.21022 0.33225 0.45418 1.17444 0.81400 0.76850 0.49833 0.72784 0.93164 0.90142 0.04116 0.09458 0.04939 1.17439 0.81426 0.76207 0.60979 0.76929 0.91833 0.91159 0.11352 0.13019 0.17095 1.17442 0.81397 0.74004 0.64128 0.89660 0.81943 0.84591 0.09926 0.11702 0.13032 1.17436 0.81403 0.75084 0.40552 0.88637 0.91013 0.80148 -0.13296 -0.22194 0.17565 1.17440 0.81406 0.75150 0.55505 0.91481 0.92115 0.77410 0.12126 0.14464 0.24911 1.17438 0.81398 0.74951 0.57177 0.91183 0.93701 0.76127 0.07991 0.16314 0.22040 1.17435 0.81411 0.74961 0.54446 0.91577 0.91940 0.79176 0.06806 0.13901 0.22855 1.17432 0.81413 0.74590 0.53033 0.91717 0.90956 0.81025 0.05389 0.11278 0.27680 1.17449 0.81404 0.77758 0.31974 0.76210 0.95254 0.80954 -0.02983 -0.07590 0.17602 1.17435 0.81432 0.74840 0.68775 0.88125 0.81049 0.94332 0.17951 0.12131 0.17718 0.51385 0.23510 0.51353 0.27134 0.51383 0.26246 0.51295 0.27893 0.51550 0.24910 0.51307 0.22435 0.48818 0.17016 0.51134 0.23620 0.51537 0.24279 0.51163 0.26586 0.51163 0.26637 0.51283 0.23999 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.290887 -0.439758 -0.263941 -0.001294 -0.374379 -0.278255 0.436523 -0.420072 -0.383215 -0.345071 -0.345109 0.319684 -0.537874 0.251054 0.215127 0.223715 0.208121 0.235395 0.262578 0.341666 0.252456 0.241845 0.222512 0.222005 0.247174 0.00000 1.84212859e+00 1.16052084e-01 2.99643319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6822 0.2950 0.7616 4.7529 -89.7639 -71.3475 -71.8899 11.1155 0.3268 2.3649 -12.0968 6.3197 5.7772 11.1155 0.3268 2.3649 163.2201 -10.6672 -14.4441 4.8273 17.9376 22.7004 -13.0755 2.5136 -1.9978 2.9411 -3537.7620 -449.0560 -318.3258 95.9798 27.1451 -30.5022 37.4918 -32.3642 2.8670 -622.0426 -587.5703 -137.0939 36.7336 -22.6286 -4.6293 0 -613.0811594 7.148E-9 1.451E-5 -8.9937006,4.6985052,4.2951954,8.264136,0.2429725,1.7582111 C01 [X(C10H12O3)] 1.8421286 0.1160521 0.2996433 @ 0.000015596 0.000016952 0.000002166 -0.000015006 -0.000006963 -0.000041830 0.000027074 -0.000025808 0.000001576 0.000002947 -0.000040980 -0.000016494 0.000014177 -0.000009097 0.000017856 -0.000024921 0.000004135 0.000032910 0.000019602 0.000003600 0.000008417 0.000016058 -0.000012134 0.000001358 -0.000006855 0.000000931 -0.000013770 -0.000015110 -0.000009594 0.000000176 0.000020134 -0.000006374 0.000001624 -0.000049496 0.000031870 -0.000005942 0.000005432 0.000028649 0.000007071 -0.000006801 -0.000006908 0.000005578 -0.000006810 0.000002329 0.000003942 -0.000004564 -0.000002470 -0.000002986 0.000000737 0.000014491 -0.000009541 -0.000002269 0.000005122 0.000000573 -0.000004263 -0.000003507 0.000003336 0.000015619 0.000016436 0.000000733 0.000006963 0.000006823 0.000002397 -0.000001461 -0.000003522 0.000001711 -0.000001758 -0.000002357 -0.000000904 -0.000000991 -0.000002053 0.000000504 -0.000004033 0.000000429 -0.000000460 168.10519999999997 AuxInfo=1/0/N:13,8,9,10,11,5,7,12,4,6,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:25OOOCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s6;s7;s7;s8;s9;s3s10s11;s3;s4;s5;s5;s6;s8;s9;s2;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000051165 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,8,9,10,11,5,7,12,4,6,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:25OOOCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s6;s7;s7;s8;s9;s3s10s11;s3;s4;s5;s5;s6;s8;s9;s2;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13663.inp" -scrdir="/scratch/" chk=000051165-Freq.chk nprocshared=8 mem=31GB #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 000051165 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 16 16 16 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 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 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 (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| 0.000089 0.000031 0.019478 0.006754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.198952e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.7955961429 154 360 154 48 48 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 25 25 25 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 0 168.10519999999997 AuxInfo=1/0/N:13,8,9,10,11,5,7,12,4,6,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:25OOOCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s6;s7;s7;s8;s9;s3s10s11;s3;s4;s5;s5;s6;s8;s9;s2;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.213858 0.000000 7.851345 6.487918 0.000000 1.508702 2.374680 6.478633 0.000000 1.510460 3.765649 6.881133 1.494295 0.000000 2.577230 1.476221 5.765901 1.520126 2.624982 0.000000 3.846192 2.486470 4.241054 2.521521 3.352934 1.525327 0.000000 4.623552 3.692616 3.683463 3.519337 3.873715 2.561655 1.419301 0.000000 4.703687 2.964017 3.760942 3.218689 4.214879 2.555040 1.415931 2.437459 0.000000 5.915418 4.854031 2.382610 4.715840 5.007860 3.858668 2.459930 1.406589 2.821773 0.000000 5.984693 4.326861 2.497977 4.500249 5.283882 3.860122 2.463751 2.826252 1.412121 2.456975 0.000000 6.499037 5.111155 1.402314 5.116930 5.616625 4.367168 2.841966 2.443073 2.443922 1.417957 1.418403 0.000000 8.711804 7.170361 1.465304 7.260086 7.788153 6.643422 5.147157 4.894683 4.301574 3.725558 2.890452 2.453021 0.000000 2.196244 2.581188 6.596716 1.098133 2.245593 2.210660 2.934071 4.132932 3.138200 5.160665 4.404111 5.271892 7.171642 0.000000 2.208912 4.176479 6.684482 2.247395 1.098096 2.840167 3.384395 3.496904 4.478587 4.627252 5.418373 5.476353 7.750689 3.176192 0.000000 2.212737 4.620294 7.241254 2.246429 1.096558 3.567231 4.110186 4.628465 4.737687 5.592942 5.689754 6.062966 8.046355 2.570169 1.856883 0.000000 2.630212 2.137074 6.213672 2.142067 2.760101 1.111373 2.168821 2.646355 3.454611 4.047959 4.626608 4.859118 7.253742 3.087344 2.614459 3.835508 0.000000 4.491519 3.999448 4.547818 3.703098 3.793718 2.768869 2.182307 1.097284 3.434492 2.165831 3.923480 3.434023 5.855283 4.535930 3.156448 4.647124 2.397100 0.000000 4.630710 2.698700 4.663560 3.172140 4.390384 2.747838 2.171317 3.429434 1.095885 3.917545 2.174638 3.437467 4.962604 2.767755 4.886081 4.837817 3.802428 4.338908 0.000000 4.097916 0.991231 6.277634 3.246665 4.564719 2.021204 2.617829 3.650961 3.047316 4.707131 4.257169 4.957249 6.965699 3.498233 4.817964 5.469389 2.454279 3.972094 2.914428 0.000000 6.672078 5.804508 2.559777 5.594462 5.693453 4.748553 3.459520 2.188599 3.915636 1.094113 3.438363 2.166459 4.022065 6.128862 5.142819 6.261890 4.750849 2.516742 5.011374 5.614396 0.000000 6.750853 4.984684 2.788967 5.243198 6.094211 4.725405 3.447676 3.920291 2.171026 3.455257 1.094148 2.193538 2.586903 4.947108 6.343199 6.390745 5.584364 5.017517 2.494252 4.913221 4.348402 0.000000 8.489609 7.183957 2.133911 7.031591 7.517319 6.636545 5.201859 5.128163 4.229871 4.097389 2.879712 2.778429 1.107362 6.819499 7.590433 7.637095 7.349937 6.130550 4.762602 7.120018 4.523064 2.386305 0.000000 8.855754 6.944065 2.133949 7.374933 8.094523 6.638667 5.197960 5.123592 4.224511 4.094344 2.874791 2.777217 1.107409 7.230470 8.125386 8.430960 7.294904 6.122893 4.750175 6.638288 4.518012 2.377410 1.809885 0.000000 9.694916 8.213896 2.048405 8.267891 8.709152 7.640074 6.125592 5.715641 5.367362 4.430698 3.962523 3.328265 1.099706 8.218450 8.598530 8.945127 8.184460 6.596152 6.058700 7.977512 4.485951 3.680754 1.804571 1.804533 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,8,9,10,11,5,7,12,4,6,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:25OOOCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s6;s7;s7;s8;s9;s3s10s11;s3;s4;s5;s5;s6;s8;s9;s2;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9383019 0.3577505 0.3415838 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= 5253 NPrTT= 26874 LenC2= 4838 LenP2D= 16654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.77D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.905799970238 -612.948306744598 -0.042506774361 -613.058396127700 -0.110089383102 -613.072423758955 -0.014027631255 -613.079895810716 -0.007472051761 -613.081108909784 -0.001213099068 -613.081124115439 -0.000015205655 -613.081132339745 -0.000008224307 -613.081159931768 -0.000027592023 -613.081160016706 -0.000000084937 -613.081160066228 -0.000000049522 -613.081160115356 -0.000000049128 -613.081160120211 -0.000000004855 -613.081160120248 -0.000000000037 -613.081160120256 -0.000000000008 -613.081160120277 -0.000000000021 -613.081160120 16 6.101787750733e+02 -2.947706580273e+03 9.666510489364e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 4160749568 MDV= 4089429329 LenX= 4089429329 LenY= 4089405172 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097399. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.89D+02 1.20D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 9.84D+01 1.84D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 4.49D-01 6.38D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 2.94D-04 1.71D-03. 47 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 2.52D-08 1.29D-05. 5 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.64D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 4.97D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.901 1.261 102.634 7.249 -12.274 85.638 278.998 17.976 197.376 18.882 -43.608 148.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT689.200S 2017-05-16T04:46:17.000+02:00 -18.80038 -18.76873 -18.76235 -9.97356 -9.96346 -9.95798 -9.95392 -9.94789 -9.91777 -9.91737 -9.91612 -9.91576 -9.91202 -0.97602 -0.95961 -0.92951 -0.78648 -0.71287 -0.68929 -0.66621 -0.62989 -0.59719 -0.56657 -0.54749 -0.52152 -0.48892 -0.46918 -0.45212 -0.43763 -0.42009 -0.41518 -0.40966 -0.40043 -0.38558 -0.37334 -0.35949 -0.35301 -0.33928 -0.32663 -0.31798 -0.29023 -0.28680 -0.28153 -0.27223 -0.23803 -0.22769 -0.21156 -0.19739 -0.04906 -0.04105 0.03166 0.03674 0.04208 0.05999 0.08408 0.08812 0.09159 0.09761 0.10979 0.12149 0.13302 0.13833 0.15031 0.15679 0.16147 0.16617 0.18129 0.18812 0.19291 0.20671 0.22086 0.22415 0.24618 0.26230 0.26982 0.28229 0.28983 0.29502 0.29922 0.30679 0.31706 0.32799 0.33365 0.34417 0.34864 0.36069 0.37436 0.38402 0.38784 0.39411 0.40547 0.41458 0.42097 0.42633 0.43002 0.45079 0.46334 0.47591 0.49572 0.51192 0.52398 0.57787 0.59055 0.61397 0.63235 0.64457 0.67909 0.71459 0.73578 0.75364 0.76426 0.77024 0.78214 0.82137 0.85377 0.85598 0.88809 0.90110 0.91644 0.93829 0.95225 0.96949 1.02217 1.03394 1.03960 1.04465 1.05021 1.07617 1.09517 1.13639 1.14795 1.17637 1.17918 1.24827 1.26768 1.33049 1.36611 1.47421 1.58809 1.73477 1.77649 22.26840 22.44232 22.50481 22.52218 22.56877 22.58500 22.62854 22.64801 22.71277 22.77443 41.47590 41.53208 41.55044 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.290852 -0.439724 -0.263988 -0.001352 -0.374366 -0.278359 0.436544 -0.420014 -0.383278 -0.345160 -0.345124 0.320000 -0.537901 0.251049 0.215124 0.223715 0.208181 0.235352 0.262569 0.341661 0.252457 0.241768 0.222513 0.222006 0.247180 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.290852 -0.098062 -0.263988 0.249697 0.064472 -0.070178 0.436544 -0.184661 -0.120709 -0.092703 -0.103356 0.320000 0.153797 0.00000 -1.85261906e+00 -4.29430960e-02 -2.52613879e-01 1.62900753e+02 1.26084218e+00 1.02634078e+02 7.24884794e+00 -1.22735005e+01 8.56377931e+01 -8.4598 0.0005 0.0006 0.0007 3.6446 10.9900 38.2534 47.9634 74.8100 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 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 38.0487 47.9471 74.7970 108.4857 150.2133 171.5490 233.4023 249.8082 268.8939 299.3424 313.7837 353.0516 399.0571 415.9260 458.2245 498.4367 542.6738 558.0733 628.8695 721.3367 737.8298 765.5290 807.8048 817.8981 830.8713 837.8978 885.6778 944.0952 960.2579 971.7306 987.1462 1002.1022 1018.6924 1053.9728 1100.0771 1110.3504 1112.0216 1122.5626 1156.2230 1174.2168 1199.0384 1221.0031 1231.0908 1242.0241 1279.1796 1308.3899 1312.0745 1385.6279 1407.0126 1418.2618 1436.3167 1468.6810 1473.3988 1484.3018 1499.5112 1583.8427 1620.3252 2961.4439 2963.0305 3050.0524 3062.1827 3105.5123 3120.9411 3127.3633 3137.4906 3162.6743 3167.4039 3168.1674 3556.8792 3.8163 4.8187 3.8395 3.7983 4.6734 4.0376 1.7334 2.7048 1.8326 7.3249 1.4350 2.5247 4.3954 2.9566 4.0084 3.9915 3.1067 4.6920 7.0392 5.1481 4.4917 5.6964 2.3783 1.3548 1.8375 3.2171 2.0365 1.4110 1.4040 3.4705 8.2839 2.5677 1.3098 1.7729 1.3157 1.3291 1.2643 1.3018 1.3389 1.2269 2.0345 1.3428 3.5720 1.4673 1.5389 1.5113 1.3546 4.4103 1.9984 3.3150 1.1766 1.0503 1.0774 1.2236 2.4469 7.1345 6.3910 1.0332 1.0846 1.1040 1.0533 1.0909 1.0897 1.0994 1.0882 1.0949 1.1180 1.0952 1.0660 0.0033 0.0065 0.0127 0.0263 0.0621 0.0700 0.0556 0.0994 0.0781 0.3867 0.0832 0.1854 0.4124 0.3014 0.4959 0.5843 0.5391 0.8610 1.6402 1.5783 1.4407 1.9669 0.9144 0.5340 0.7474 1.3308 0.9412 0.7410 0.7628 1.9308 4.7561 1.5192 0.8009 1.1604 0.9381 0.9655 0.9211 0.9665 1.0546 0.9967 1.7234 1.1795 3.1896 1.3336 1.4836 1.5243 1.3740 4.9890 2.3309 3.9287 1.4302 1.3348 1.3781 1.5883 3.2416 10.5448 9.8861 5.3387 5.6103 6.0513 5.8193 6.1988 6.2535 6.3350 6.3115 6.4527 6.6082 6.4765 7.9459 1.9194 0.8469 4.5236 8.5279 1.7021 3.9322 8.6159 5.7286 7.5675 3.6835 103.9893 67.1501 9.8385 0.4905 7.5523 17.7666 18.3082 25.2665 1.5088 15.4642 7.8262 15.4169 65.7837 11.5174 34.8101 23.6622 18.6489 4.3729 3.0049 70.6818 39.2649 4.3763 10.0576 11.3506 6.8968 5.3643 0.8130 32.3338 0.9693 54.2864 3.0594 11.4282 185.5371 4.7136 32.2595 34.6047 8.1839 11.6466 0.2351 1.5733 9.5086 13.8090 54.1215 4.6999 85.7749 8.2506 71.5812 69.9509 26.7067 47.7243 24.6401 8.6325 14.0954 25.3124 4.3889 11.9446 30.7119 4.9244 6.8649 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.04 0.09 -0.01 0.08 -0.16 0.01 -0.05 -0.04 0.01 -0.06 0.02 0.02 -0.09 0.17 -0.01 0.06 -0.03 0.00 0.04 -0.03 0.05 -0.08 -0.16 -0.05 0.12 0.10 0.05 -0.11 -0.17 -0.05 0.09 0.10 0.01 -0.02 -0.03 -0.04 0.05 0.13 0.02 -0.15 -0.05 0.01 -0.01 0.25 0.04 -0.20 0.21 -0.01 0.14 0.03 0.08 -0.14 -0.25 -0.08 0.19 0.19 0.02 0.14 -0.17 0.09 -0.19 -0.27 -0.08 0.16 0.20 -0.09 0.22 0.11 -0.05 0.00 0.28 -0.03 0.02 0.11 0.12 0.21 0.05 -0.08 -0.07 -0.01 -0.07 0.09 0.07 0.05 -0.03 -0.01 0.29 0.01 0.07 -0.03 -0.08 -0.04 -0.02 -0.11 -0.09 -0.05 -0.06 -0.04 0.00 -0.12 -0.12 -0.07 0.00 0.00 -0.01 -0.06 -0.08 -0.05 0.00 -0.01 -0.07 0.16 0.14 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