Gaussian 09 GINC-KIMIK2030 CBGUSER 000189006 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20OOC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s1s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27244.inp" -scrdir="/scratch/" chk=000189006.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000189006 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 2 9 20 5 6 9 7 8 10 7 11 8 12 13 14 15 16 17 18 19 1.4218 1.4637 1.0023 1.402 1.403 1.5007 1.4046 1.4045 1.494 1.3958 1.0888 1.3951 1.0915 1.0881 1.0882 1.1022 1.106 1.0983 1.098 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 3 3 15 4 4 4 17 17 18 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 20 6 9 9 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 3 15 16 15 16 16 17 18 19 18 19 19 105.3048 99.3566 119.7171 120.3629 119.9189 119.4067 120.3053 120.2829 120.0764 120.2601 119.6633 120.1888 119.4523 120.356 120.3529 119.9629 119.6837 120.2533 120.0301 119.7165 103.6958 108.4749 108.4691 114.0925 112.5352 109.2431 112.3123 112.4258 110.6135 106.9253 107.1092 107.1493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 2 6 6 9 9 5 5 9 9 5 5 5 6 6 6 8 8 10 10 7 7 10 10 7 7 7 8 8 8 3 3 11 11 3 3 12 12 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 2 9 9 9 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 20 3 15 16 7 11 7 11 8 12 8 12 1 15 16 1 15 16 5 13 5 13 6 14 6 14 17 18 19 17 18 19 4 13 4 13 4 14 4 14 -120.8902 -170.6414 67.7302 -50.8211 0.7625 -179.3814 -178.8568 0.9993 -0.35 179.0406 179.271 -1.3384 -130.0304 -12.2386 112.9602 50.3511 168.1429 -66.6584 -0.0146 179.7296 -179.1969 0.5473 0.4283 -179.5294 179.6108 -0.347 -149.717 -29.067 90.6713 31.1079 151.758 -88.5037 -0.5812 179.6739 179.5619 -0.183 -0.246 179.7118 -179.6311 0.3268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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= 3240 NPrTT= 16530 LenC2= 3067 LenP2D= 10997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.89D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00102 0.00846 0.00854 0.01488 0.01576 0.02011 0.02064 0.02080 0.02100 0.02110 0.02115 0.02161 0.06804 0.07148 0.07281 0.07306 0.11148 0.13651 0.15916 0.15976 0.15995 0.16000 0.16008 0.16012 0.16148 0.16640 0.21823 0.22083 0.22895 0.23199 0.24219 0.24599 0.25012 0.32234 0.33097 0.33442 0.33554 0.33791 0.33885 0.33978 0.34656 0.34963 0.35010 0.35039 0.36162 0.40836 0.41536 0.41600 0.44934 0.45105 0.45682 0.47471 0.51633 RFO step: Lambda=-1.47162210D-08. 1 2 0.00055774 0.00000037 0.00000040 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.92637 2.80614 1.88584 2.67719 2.67916 2.85648 2.68151 2.68335 2.86996 2.66754 2.07264 2.66515 2.07194 2.07261 2.07264 2.09133 2.09159 2.08683 2.08647 2.09294 1.80939 1.71552 2.06999 2.10894 2.10420 2.06130 2.11141 2.11033 2.10596 2.08580 2.09142 2.10547 2.08370 2.09402 2.11146 2.08320 2.08853 2.11216 2.08279 2.08823 1.84153 1.90330 1.88963 1.95900 1.95779 1.90968 1.94740 1.94752 1.93522 1.88675 1.87115 1.87228 -2.61512 -3.08344 1.09209 -0.98433 0.00770 -3.13846 3.13729 -0.00887 -0.00476 3.13637 -3.13439 0.00675 -1.70078 0.37009 2.52865 1.42858 -2.78374 -0.62518 0.00632 -3.13423 -3.11634 0.02629 -0.00337 3.13570 3.11930 -0.02481 -2.60407 -0.49133 1.59465 0.55699 2.66973 -1.52748 -0.00864 3.13190 3.13753 -0.00511 0.00270 -3.13636 -3.13843 0.00569 -0.00004 0.00007 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -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 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00023 0.00009 -0.00001 0.00001 0.00001 -0.00006 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00007 0.00011 -0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00015 -0.00006 -0.00007 -0.00005 -0.00004 0.00007 -0.00005 -0.00005 -0.00004 0.00006 0.00004 0.00004 -0.00190 0.00013 0.00013 0.00013 0.00001 0.00002 0.00006 0.00007 0.00001 -0.00002 -0.00004 -0.00007 -0.00050 -0.00051 -0.00048 -0.00045 -0.00046 -0.00043 0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00005 0.00006 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00012 0.00000 -0.00002 0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00008 -0.00008 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00005 -0.00003 -0.00007 0.00003 0.00010 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00018 0.00007 0.00008 0.00012 -0.00006 -0.00003 -0.00009 -0.00005 0.00014 0.00002 0.00016 0.00004 -0.00003 -0.00008 0.00004 -0.00005 -0.00011 0.00002 0.00011 -0.00003 0.00008 -0.00006 -0.00004 -0.00002 -0.00001 0.00001 -0.00014 -0.00014 -0.00015 -0.00017 -0.00017 -0.00018 -0.00006 0.00008 -0.00010 0.00004 -0.00009 -0.00010 0.00003 0.00002 -0.00023 0.00022 -0.00001 -0.00001 0.00004 -0.00009 0.00000 0.00002 0.00005 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00009 0.00010 -0.00005 0.00008 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00010 -0.00010 -0.00015 -0.00002 0.00006 0.00009 -0.00004 -0.00005 -0.00004 0.00006 0.00004 0.00003 -0.00172 0.00020 0.00022 0.00025 -0.00005 0.00000 -0.00003 0.00002 0.00015 0.00000 0.00012 -0.00003 -0.00052 -0.00059 -0.00044 -0.00050 -0.00056 -0.00041 0.00011 -0.00001 0.00005 -0.00007 -0.00001 0.00000 0.00005 0.00006 -0.00012 -0.00011 -0.00012 -0.00018 -0.00017 -0.00018 -0.00008 0.00005 -0.00013 0.00000 -0.00012 -0.00014 0.00003 0.00002 2.92614 2.80636 1.88583 2.67719 2.67920 2.85639 2.68151 2.68337 2.87001 2.66755 2.07265 2.66512 2.07195 2.07262 2.07265 2.09132 2.09157 2.08682 2.08646 2.09293 1.80930 1.71562 2.06995 2.10901 2.10417 2.06128 2.11142 2.11033 2.10598 2.08580 2.09139 2.10551 2.08367 2.09401 2.11147 2.08321 2.08850 2.11215 2.08280 2.08823 1.84163 1.90321 1.88948 1.95897 1.95785 1.90977 1.94737 1.94748 1.93518 1.88681 1.87119 1.87232 -2.61683 -3.08324 1.09230 -0.98408 0.00764 -3.13846 3.13726 -0.00885 -0.00461 3.13637 -3.13426 0.00672 -1.70130 0.36950 2.52822 1.42808 -2.78430 -0.62559 0.00643 -3.13425 -3.11629 0.02622 -0.00338 3.13571 3.11935 -0.02475 -2.60419 -0.49143 1.59453 0.55681 2.66957 -1.52766 -0.00872 3.13195 3.13740 -0.00511 0.00258 -3.13650 -3.13840 0.00571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.003817 0.000558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.785867e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 2 9 20 5 6 9 7 8 10 7 11 8 12 13 14 15 16 17 18 19 1.5486 1.4849 0.9979 1.4167 1.4177 1.5116 1.419 1.42 1.5187 1.4116 1.0968 1.4103 1.0964 1.0968 1.0968 1.1067 1.1068 1.1043 1.1041 1.1075 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 3 3 15 4 4 4 17 17 18 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 20 6 9 9 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 3 15 16 15 16 16 17 18 19 18 19 19 103.6701 98.2921 118.6018 120.8331 120.5615 118.1035 120.9747 120.9128 120.6627 119.5075 119.8293 120.6348 119.387 119.9783 120.9778 119.3585 119.6637 121.0176 119.3353 119.6469 105.512 109.0512 108.2676 112.2422 112.1733 109.4164 111.578 111.5848 110.8797 108.1028 107.2092 107.2739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 2 6 6 9 9 5 5 9 9 5 5 5 6 6 6 8 8 10 10 7 7 10 10 7 7 7 8 8 8 3 3 11 11 3 3 12 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 2 9 9 9 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 20 3 15 16 7 11 7 11 8 12 8 12 1 15 16 1 15 16 5 13 5 13 6 14 6 14 17 18 19 17 18 19 4 13 4 13 4 14 4 -149.8352 -176.6682 62.5719 -56.3979 0.441 -179.8204 179.7533 -0.5081 -0.2728 179.7009 -179.587 0.3867 -97.4475 21.2045 144.8812 81.8513 -159.4966 -35.82 0.3619 -179.5784 -178.5533 1.5065 -0.1931 179.6624 178.7227 -1.4217 -149.2021 -28.151 91.3665 31.9134 152.9644 -87.518 -0.4951 179.4449 179.7671 -0.2928 0.1547 -179.7005 -179.8189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20OOC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s1s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.421780 0.000000 2.331273 3.573143 0.000000 4.873455 6.241149 2.808209 0.000000 3.497391 4.694196 1.402007 2.429489 0.000000 2.789581 4.073367 1.403026 2.427590 2.425761 0.000000 4.619240 5.920341 2.423906 1.404562 1.395799 2.797091 0.000000 4.107532 5.439857 2.425529 1.404496 2.799575 1.395071 2.425411 0.000000 1.463743 2.294044 1.500701 4.308819 2.518881 2.514149 3.800413 3.797699 0.000000 6.316496 7.699923 4.302163 1.493983 3.797686 3.796016 2.514460 2.514121 5.802795 0.000000 3.831817 4.834171 2.165568 3.413297 1.088824 3.415173 2.153620 3.888370 2.732410 4.666701 0.000000 2.583119 3.681315 2.160043 3.418993 3.412008 1.091486 3.888519 2.162551 2.711067 4.674996 4.313795 0.000000 5.551560 6.814155 3.407958 2.164069 2.153205 3.885145 1.088058 3.413092 4.670449 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2.746282 4.732217 4.339406 0.000000 5.350720 6.739989 3.447008 2.177731 2.174394 3.912239 1.096779 3.430907 4.720070 2.760293 2.499975 5.008663 0.000000 5.184515 6.553597 3.446671 2.178368 3.911556 2.173089 3.430611 1.096796 4.716347 2.759547 5.008345 2.500730 4.340080 0.000000 2.121945 2.608051 2.185421 4.905976 2.695038 3.451368 4.093603 4.625329 1.106685 6.401009 2.464715 3.786324 4.783604 5.581510 0.000000 2.111987 2.539474 2.184673 4.903554 3.409022 2.745023 4.593442 4.124470 1.106821 6.398990 3.721428 2.561070 5.534609 4.832304 1.806708 0.000000 7.001538 8.474277 4.903245 2.181644 4.609887 4.118988 3.425041 2.731349 6.390339 1.104302 5.557718 4.824331 3.745090 2.531667 6.979604 6.730332 0.000000 7.040773 8.524620 4.903382 2.181581 4.110769 4.617764 2.716919 3.436880 6.391377 1.104110 4.809774 5.570278 2.504474 3.763762 6.734346 6.954428 1.787806 0.000000 6.668712 8.212069 4.877609 2.175344 4.358057 4.338679 3.098466 3.070978 6.359152 1.107537 5.193778 5.165662 3.217470 3.168859 6.913903 6.937775 1.780402 1.780988 0.000000 1.959517 0.997945 4.296037 6.891728 5.047427 5.094933 6.308719 6.344311 3.113925 8.331969 4.904532 4.987867 7.031579 7.088552 3.251245 3.463451 8.935612 8.901815 8.484430 0.000000 4.1765971 0.5908543 0.5477094 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= 119 119 119 119 119 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= 3240 NPrTT= 16530 LenC2= 3054 LenP2D= 10910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.01D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.446821138395 -460.508498394875 -0.061677256480 -460.600711832644 -0.092213437769 -460.601423698917 -0.000711866273 -460.609167896867 -0.007744197949 -460.609212254025 -0.000044357158 -460.609224452818 -0.000012198794 -460.609226209277 -0.000001756459 -460.609235707156 -0.000009497879 -460.609235786467 -0.000000079311 -460.609235807964 -0.000000021497 -460.609235829052 -0.000000021088 -460.609235831715 -0.000000002663 -460.609235831763 -0.000000000048 -460.609235831770 -0.000000000007 -460.609235831770 0.000000000000 -460.609235832 16 4.589346866827e+02 -2.067775931114e+03 6.523431457373e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27399633. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.36600943e-01 6.37651332e-01 -6.21941336e-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 1 1 1 1 1 1 1 1 1 1 -0.050633707 -0.003091223 -0.014837434 0.062304876 -0.001892700 0.001071652 0.006819786 0.007260868 0.006538455 -0.006919846 0.000226582 0.000928358 0.003241297 0.004766901 0.000810725 0.005733993 -0.008572009 -0.000161523 -0.003082411 0.003031218 0.000293207 0.000131942 -0.003080938 -0.000824195 -0.004469626 -0.000723270 0.001003975 -0.011920208 -0.000808859 -0.002393952 0.002991823 0.004304885 0.001316673 0.001831467 -0.001570291 -0.000036994 -0.004164902 0.004006571 0.000349423 -0.003119519 -0.004492462 -0.001052423 -0.002192332 0.004678866 0.003025452 0.001036746 -0.000670717 0.001055821 -0.000565479 -0.004282848 0.000336331 -0.001351119 0.003853151 0.001714122 -0.002154269 0.000478144 -0.004529505 0.006481487 -0.003421870 0.005391831 0.062304876 0.011176418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.619825326760 -460.620015223489 -0.000189896729 -460.620013192657 0.000002030832 -460.620017144456 -0.000003951799 -460.619952550683 0.000064593773 -460.619951321004 0.000001229679 -460.619952865109 -0.000001544105 -460.619952868978 -0.000000003869 -460.619952893499 -0.000000024521 -460.619952895738 -0.000000002238 -460.619952895752 -0.000000000014 -460.619952895752 -0.000000000001 -460.619952896 12 4.583402198263e+02 -2.047806082532e+03 6.427445419274e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27397547. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 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 -18.807289 -18.799457 -9.945111 -9.920874 -9.917345 -9.909812 -9.908629 -9.906198 -9.905787 -9.895598 -0.984792 -0.831675 -0.780251 -0.709604 -0.676805 -0.641563 -0.581833 -0.551886 -0.518615 -0.462083 -0.438451 -0.430581 -0.406027 -0.394820 -0.378474 -0.375531 -0.374371 -0.357008 -0.338891 -0.314707 -0.310199 -0.299839 -0.295993 -0.267571 -0.228699 -0.219219 -0.189412 -0.073223 -0.040214 -0.033396 0.054746 0.081857 0.089171 0.096788 0.114750 0.128219 0.135294 0.149545 0.152886 0.162050 0.169332 0.171575 0.172950 0.200215 0.204340 0.245148 0.256722 0.263973 0.266844 0.284132 0.313925 0.325081 0.329701 0.334633 0.357497 0.357782 0.377183 0.384517 0.390955 0.403150 0.413374 0.417844 0.426352 0.440128 0.452741 0.456658 0.511040 0.523620 0.564094 0.589471 0.627756 0.630250 0.652090 0.665335 0.705210 0.733360 0.750116 0.762927 0.791100 0.855267 0.869515 0.881555 0.900890 0.941273 0.955942 0.981334 0.986915 1.027211 1.039172 1.078808 1.081305 1.110366 1.161605 1.173604 1.252689 1.299610 1.328770 1.420893 1.478556 1.691570 22.305036 22.521589 22.570123 22.582517 22.629564 22.660063 22.694143 22.783133 41.393512 41.453500 29.119117 29.119970 15.957560 15.956767 15.955280 15.954963 15.954894 15.954987 15.955012 15.956113 2.580830 2.665131 1.570399 1.628359 1.602166 1.572430 1.700188 1.410372 1.407361 1.544231 1.521090 1.216164 1.419748 1.898366 1.299911 0.941270 1.189770 1.491954 1.244896 1.108651 1.775230 1.593279 1.717169 2.217184 1.141097 1.261989 2.566212 2.888517 1.373775 2.001609 1.496361 1.740344 1.074197 1.271165 1.570541 1.175332 1.046028 1.375520 1.224920 1.217173 1.164725 1.220568 1.274866 0.791148 1.268845 1.433352 1.011895 1.220940 1.418140 1.709873 1.366535 1.455870 1.597508 1.317912 1.889691 2.138460 1.445220 2.252915 1.928825 1.885255 1.752030 1.971532 1.681970 1.697143 2.086933 1.849673 1.657750 2.232518 2.284330 2.477568 3.285131 2.974396 2.404582 1.995980 2.345829 2.309190 2.367372 2.425713 2.621687 2.804827 2.998860 2.990319 2.808576 2.932135 2.868735 3.019579 2.992508 2.801583 3.002221 2.667089 2.709337 2.611044 2.748899 2.551591 2.641245 2.823409 2.693165 4.095552 3.594280 4.797837 57.409765 57.413518 57.408069 57.402977 57.392339 57.382266 57.396056 57.382439 105.854346 105.849994 4.583402198263D+02 PT936.600S 2017-10-24T21:29:49.000+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 O O C C C C C C C C H H H H H H H H H H -0.206746 -0.344308 0.440984 0.466385 -0.449164 -0.328421 -0.394273 -0.395478 -0.421001 -0.819832 0.235623 0.256414 0.236605 0.237553 0.210302 0.226216 0.226664 0.225881 0.237422 0.359174 0.00000 -9.90981 -9.90863 -9.90620 -9.90579 -9.89560 -0.98479 -0.83167 -0.78025 -0.70960 -0.67680 -0.64156 -0.58183 -0.55189 -0.51861 -0.46208 -0.43845 -0.43058 -0.40603 -0.39482 -0.37847 -0.37553 -0.37437 -0.35701 -0.33889 -0.31471 -0.31020 -0.29984 -0.29599 -0.26757 -0.22870 -0.21922 -0.18941 -0.07322 -0.04021 -0.03340 0.05475 0.08186 0.08917 0.09679 0.11475 0.12822 0.13529 0.14955 0.15289 0.16205 0.16933 0.17158 0.17295 0.20022 0.20434 0.24515 0.25672 0.26397 0.26684 0.28413 0.31393 0.32508 0.32970 0.33463 0.35750 0.35778 0.37718 0.38452 0.39095 0.40315 0.41337 0.41784 0.42635 0.44013 0.45274 0.45666 0.51104 0.52362 0.56409 0.58947 0.62776 0.63025 0.65209 0.66534 0.70521 0.73336 0.75012 0.76293 0.79110 0.85527 0.86951 0.88155 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13283 0.85883 0.99152 0.93549 0.76074 1.42127 1.07223 0.19664 0.49110 0.34077 1.13271 0.85907 0.98425 0.93718 0.80167 1.34670 1.15554 0.23177 0.52885 0.38634 1.17437 0.81403 0.75517 0.39839 0.88416 0.91766 0.79039 -0.14296 -0.20818 0.20230 1.17445 0.81406 0.76057 0.38922 0.89563 0.91646 0.75075 -0.11850 -0.22082 0.19427 1.17442 0.81404 0.75532 0.54344 0.91796 0.92883 0.75698 0.08760 0.14778 0.24632 1.17441 0.81403 0.75561 0.54414 0.91927 0.93066 0.75414 0.08139 0.13401 0.23392 1.17440 0.81406 0.75201 0.54411 0.91468 0.92464 0.77223 0.11372 0.13467 0.24206 1.17439 0.81406 0.75201 0.54470 0.91375 0.92636 0.77175 0.09282 0.14368 0.24583 1.17441 0.81409 0.74773 0.68433 0.85755 0.98122 0.75696 0.09088 0.23510 0.06547 1.17420 0.81433 0.72373 0.72987 0.87248 0.93496 0.92397 0.14880 0.25163 0.23040 0.51569 0.25271 0.51504 0.24687 0.51610 0.25321 0.51598 0.25328 0.51406 0.27929 0.51267 0.27512 0.50973 0.26426 0.51006 0.26462 0.50636 0.25524 0.48740 0.15306 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 H H H H H H H H H H -0.201425 -0.364100 0.414665 0.443902 -0.372692 -0.341577 -0.386564 -0.379356 -0.407733 -0.804362 0.231599 0.238083 0.230688 0.230736 0.206653 0.212213 0.226011 0.225323 0.238398 0.359538 0.00000 -6.18964911e-01 3.50212689e-01 -1.55949467e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5733 0.8902 -0.0396 1.8081 -53.1408 -53.8188 -60.4649 4.2220 -1.1580 -0.3952 2.6674 1.9893 -4.6568 4.2220 -1.1580 -0.3952 5.4868 -4.5821 -12.9350 -0.2807 18.1909 -31.8797 15.4790 -0.8337 -0.4969 -5.1039 -1927.4223 -296.9485 -139.1985 86.3573 -163.1829 -0.6509 -6.9630 -32.0997 -13.5383 -387.7882 -337.8680 -83.8910 -22.9108 -7.5540 3.6071 0 -460.6199529 5.749E-9 1.979E-5 1.983161,1.479019,-3.46218,3.13893,-0.8609784,-0.2938141 C01 [X(C8H10O2)] -0.6189649 0.3502127 -0.0155949 @ 0.000077280 -0.000004030 -0.000046732 -0.000047542 0.000007315 -0.000014761 0.000038386 0.000030313 0.000007626 0.000006581 0.000008094 -0.000003787 -0.000003872 -0.000011413 -0.000001252 -0.000021598 -0.000005534 0.000006046 -0.000006060 -0.000003979 0.000002791 0.000015411 -0.000010269 0.000005028 -0.000056464 -0.000007062 0.000067597 -0.000026078 -0.000006176 -0.000001822 -0.000000405 0.000005092 -0.000003597 0.000003631 -0.000000526 0.000001688 0.000000393 0.000000484 -0.000003429 0.000000841 -0.000002341 0.000001733 -0.000001719 0.000005843 -0.000012793 0.000004161 0.000004331 -0.000011877 0.000005824 -0.000003697 0.000002042 0.000004162 -0.000002414 0.000001964 0.000003889 -0.000003183 0.000003106 0.000003179 -0.000000849 0.000000427 128.08440000000002 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20OOC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s1s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000189006 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20OOC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s1s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27897.inp" -scrdir="/scratch/" chk=000189006-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189006 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000088 0.000030 0.167215 0.038748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.464371e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 486.1013622526 120 280 120 37 37 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 0 128.08440000000002 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20OOC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s1s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.548567 0.000000 2.385490 3.721194 0.000000 4.976765 6.463684 2.864483 0.000000 3.304659 4.638657 1.416709 2.463356 0.000000 3.155516 4.488606 1.417749 2.463589 2.437238 0.000000 4.508370 5.940068 2.457527 1.418993 1.411601 2.815487 0.000000 4.397990 5.821695 2.456991 1.419968 2.814780 1.410335 2.434785 0.000000 1.484948 2.385379 1.511585 4.376038 2.546986 2.544450 3.845384 3.842475 0.000000 6.438855 7.947709 4.383039 1.518717 3.857395 3.856753 2.557005 2.557063 5.894517 0.000000 3.458347 4.585996 2.177307 3.453021 1.096793 3.432679 2.176191 3.911562 2.753187 4.731960 0.000000 3.197240 4.308579 2.176631 3.453980 3.431347 1.096425 3.911908 2.176351 2.746282 4.732217 4.339406 0.000000 5.350720 6.739989 3.447008 2.177731 2.174394 3.912239 1.096779 3.430907 4.720070 2.760293 2.499975 5.008664 0.000000 5.184516 6.553597 3.446672 2.178369 3.911557 2.173089 3.430611 1.096796 4.716348 2.759547 5.008345 2.500730 4.340081 0.000000 2.121946 2.608051 2.185420 4.905975 2.695037 3.451368 4.093603 4.625329 1.106684 6.401008 2.464715 3.786323 4.783604 5.581510 0.000000 2.111988 2.539474 2.184673 4.903554 3.409021 2.745023 4.593442 4.124469 1.106821 6.398990 3.721428 2.561069 5.534609 4.832303 1.806708 0.000000 7.001538 8.474277 4.903246 2.181644 4.609887 4.118989 3.425042 2.731350 6.390339 1.104302 5.557718 4.824331 3.745091 2.531667 6.979604 6.730332 0.000000 7.040773 8.524620 4.903382 2.181581 4.110770 4.617764 2.716919 3.436880 6.391377 1.104110 4.809774 5.570278 2.504474 3.763762 6.734346 6.954428 1.787806 0.000000 6.668711 8.212069 4.877608 2.175343 4.358056 4.338679 3.098466 3.070978 6.359152 1.107537 5.193778 5.165662 3.217470 3.168860 6.913902 6.937774 1.780402 1.780988 0.000000 1.959516 0.997945 4.296036 6.891728 5.047426 5.094933 6.308719 6.344310 3.113925 8.331969 4.904532 4.987867 7.031579 7.088552 3.251245 3.463450 8.935612 8.901815 8.484429 0.000000 C8H10O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20OOC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s1s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 4.1765967 0.5908543 0.5477094 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= 3240 NPrTT= 16530 LenC2= 3054 LenP2D= 10910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.01D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.470920413887 -460.523008847363 -0.052088433476 -460.589770306115 -0.066761458751 -460.288024860085 0.301745446030 -460.578562804058 -0.290537943973 -460.619805036627 -0.041242232570 -460.619985463082 -0.000180426455 -460.619994523113 -0.000009060031 -460.619996749124 -0.000002226010 -460.619976808269 0.000019940855 -460.619976915156 -0.000000106888 -460.619976925296 -0.000000010140 -460.619976958784 -0.000000033488 -460.619976965367 -0.000000006583 -460.619976965591 -0.000000000225 -460.619976965616 -0.000000000024 -460.619976965619 -0.000000000003 -460.619976966 17 4.583400610308e+02 -2.047805754412e+03 6.427443541632e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27397747. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27392224. 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= 7260 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= 4.87D-15 1.59D-09 XBig12= 2.78D+02 1.01D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 6.50D+01 1.49D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 3.19D-01 7.69D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 1.25D-04 1.85D-03. 35 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 1.01D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 5.66D-13 1.35D-07. 1 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 2.73D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.708 -0.985 88.830 5.419 1.824 54.948 253.646 0.020 178.775 18.278 4.353 86.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT495.700S 2017-10-24T21:32:09.000+02:00 -18.80730 -18.79946 -9.94511 -9.92088 -9.91735 -9.90981 -9.90864 -9.90620 -9.90579 -9.89560 -0.98480 -0.83168 -0.78026 -0.70961 -0.67681 -0.64156 -0.58183 -0.55189 -0.51862 -0.46209 -0.43846 -0.43058 -0.40603 -0.39482 -0.37848 -0.37553 -0.37437 -0.35701 -0.33889 -0.31472 -0.31020 -0.29984 -0.29600 -0.26757 -0.22870 -0.21922 -0.18941 -0.07323 -0.04021 -0.03340 0.05474 0.08185 0.08915 0.09678 0.11474 0.12821 0.13529 0.14954 0.15288 0.16205 0.16933 0.17158 0.17294 0.20021 0.20434 0.24514 0.25672 0.26397 0.26685 0.28411 0.31392 0.32504 0.32968 0.33463 0.35748 0.35779 0.37719 0.38451 0.39094 0.40302 0.41336 0.41780 0.42638 0.44011 0.45277 0.45667 0.51104 0.52362 0.56406 0.58947 0.62776 0.63024 0.65209 0.66534 0.70521 0.73335 0.75011 0.76295 0.79111 0.85527 0.86951 0.88156 0.90089 0.94127 0.95594 0.98133 0.98691 1.02722 1.03918 1.07881 1.08131 1.11036 1.16156 1.17361 1.25269 1.29962 1.32877 1.42089 1.47855 1.69156 22.30503 22.52159 22.57012 22.58251 22.62956 22.66006 22.69414 22.78313 41.39351 41.45349 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 H H H H H H H H H H -0.201419 -0.364099 0.414635 0.443801 -0.372716 -0.341558 -0.386435 -0.379446 -0.407721 -0.804331 0.231619 0.238096 0.230666 0.230767 0.206651 0.212211 0.226014 0.225322 0.238403 0.359540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.201419 -0.004559 0.414635 0.443801 -0.141097 -0.103462 -0.155769 -0.148678 0.011141 -0.114592 0.00000 6.17995840e-01 3.49715696e-01 4.15032025e-02 1.48708342e+02 -9.84803273e-01 8.88298363e+01 5.41899056e+00 1.82359760e+00 5.49478151e+01 -8.5565 -2.2025 -0.0009 -0.0003 -0.0002 11.4040 24.9989 31.3455 68.3722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8383 31.2736 68.3687 80.1235 92.8437 185.5003 280.3395 301.2249 344.8205 372.2064 406.2409 487.9253 539.6880 637.9049 715.4857 746.9925 805.8527 822.8689 845.4314 849.7471 923.2081 958.5566 969.7918 974.1774 1002.4253 1014.1760 1046.6097 1123.8616 1165.7807 1190.1890 1221.2730 1223.0498 1237.3283 1310.6705 1352.8494 1379.6209 1396.2144 1405.2369 1471.1755 1473.5255 1490.5820 1510.4036 1585.9223 1624.3166 2975.8423 2984.4059 3044.2324 3057.4543 3086.2573 3117.6358 3119.8606 3139.8508 3146.4004 3510.4837 1.2427 2.4237 1.9733 1.7724 5.2379 4.1708 2.5157 6.7022 4.1144 2.4805 2.8236 3.2351 3.8249 6.7418 3.3355 3.6831 2.0781 4.4345 4.0677 1.2499 3.4565 1.5152 1.5094 1.3949 1.3911 2.8651 1.5760 1.2824 1.0913 1.1025 4.0674 2.1478 1.1813 1.2748 1.3755 5.3315 1.2238 2.9940 1.0977 1.0548 1.0980 2.7763 6.1807 6.4737 1.0386 1.0558 1.1089 1.0949 1.0998 1.0873 1.0877 1.0965 1.0977 1.0679 0.0005 0.0014 0.0054 0.0067 0.0266 0.0846 0.1165 0.3583 0.2882 0.2025 0.2746 0.4538 0.6564 1.6164 1.0060 1.2109 0.7951 1.7691 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