Gaussian 09 GINC-KIMIK2021 CBGUSER 000191190 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.0505 0 1 AuxInfo=1/0/N:9,7,6,8,10,4,2,3,5,1/CRV:5.3,9.1/rA:18OOOOO1CCCCC3HHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s1s5s8;s6;s7;s8;s9;s9;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4502.inp" -scrdir="/scratch/" chk=000191190.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 000191190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 7 10 6 16 8 17 9 18 10 7 8 11 9 12 10 13 14 15 1.4627 1.3893 1.4141 0.9837 1.4222 0.9896 1.4256 0.9811 1.196 1.5506 1.5487 1.1167 1.5362 1.1133 1.5423 1.1109 1.1037 1.1124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 8 9 2 2 2 7 7 8 1 1 1 6 6 9 3 3 3 6 6 10 4 4 4 7 7 14 1 1 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 16 17 18 7 8 11 8 11 11 6 9 12 9 12 12 6 10 13 10 13 13 7 14 15 14 15 15 5 8 8 111.7717 112.154 110.1029 110.8489 111.8273 111.864 103.0794 104.9993 114.1259 111.1621 107.0171 106.2813 104.8562 114.2575 112.6604 111.021 105.4954 109.9095 110.9319 105.0883 113.0801 111.9894 109.4014 110.997 103.5414 113.0605 110.2762 109.1456 119.7625 109.7628 130.4583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 16 16 16 17 17 17 18 18 18 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 1 1 1 6 6 6 12 12 12 3 3 6 6 13 13 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 10 10 6 6 6 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 9 12 5 8 7 8 11 6 10 13 7 14 15 1 9 12 1 9 12 1 9 12 3 10 13 3 10 13 3 10 13 4 14 15 4 14 15 4 14 15 1 5 1 5 1 5 10.9653 -111.5135 130.8349 175.8116 -5.5095 -53.557 63.9024 -176.5877 -177.3804 69.8077 -54.5884 -72.8025 52.6474 169.6338 109.8359 -132.8093 -4.894 -11.6729 105.6818 -126.4029 -133.6454 -16.2906 111.6247 130.7562 -113.0926 9.3483 -107.759 8.3922 130.8331 16.1229 132.274 -105.2851 -151.7333 84.0159 -38.4827 90.4904 -33.7604 -156.259 -38.256 -162.5068 74.9946 110.8512 -70.656 -2.2237 176.2691 -125.3671 53.1257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2815 LenP2D= 10328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.47D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00340 0.00458 0.00685 0.01208 0.01413 0.02641 0.03648 0.04187 0.04965 0.05042 0.05287 0.05918 0.06107 0.06360 0.06830 0.07726 0.08038 0.11219 0.11724 0.13559 0.14190 0.15644 0.16117 0.16441 0.17226 0.19125 0.21332 0.22673 0.24804 0.26383 0.26973 0.27971 0.28890 0.31921 0.32299 0.32348 0.32503 0.33259 0.33838 0.41838 0.42673 0.44197 0.45311 0.49835 0.50565 0.51134 0.95490 RFO step: Lambda=-6.71073107D-08. 1 2 0.00072490 0.00000047 0.00000049 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.85604 2.66991 2.76769 1.87531 2.77950 1.87404 2.77182 1.86982 2.34441 2.92964 2.91238 2.07784 2.91574 2.08239 2.92871 2.08709 2.09171 2.08083 1.91174 1.92013 1.90815 1.91893 1.96326 1.94935 1.82818 1.80549 1.97635 1.94529 1.81551 1.88805 1.86408 2.01707 1.94678 1.92227 1.88651 1.91342 1.95347 1.81383 1.95315 1.93776 1.92357 1.96209 1.84322 1.92488 1.89850 1.90899 2.14633 1.90225 2.23445 0.40893 -1.74450 2.46988 3.02792 -0.09649 -0.81641 1.20497 -2.97016 3.10164 1.13531 -1.02288 -1.46680 0.68826 2.76874 1.55674 -2.65963 -0.44633 -0.54951 1.51731 -2.55258 -2.65779 -0.59098 1.62233 2.62567 -1.62541 0.46681 -1.54185 0.49025 2.58248 0.58735 2.61945 -1.57150 -2.96611 1.14052 -0.95303 1.29092 -0.88564 -2.97920 -0.93470 -3.11126 1.07838 1.75666 -1.36664 -0.25650 2.90338 -2.35914 0.80075 -0.00005 -0.00005 -0.00008 -0.00002 0.00008 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00015 -0.00024 -0.00003 0.00005 0.00000 0.00004 0.00000 0.00006 0.00017 0.00014 0.00000 0.00010 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00014 0.00020 0.00008 0.00010 0.00011 0.00015 -0.00002 -0.00010 -0.00005 -0.00008 0.00008 0.00011 -0.00001 -0.00023 0.00000 0.00006 -0.00015 0.00000 -0.00010 0.00008 0.00013 0.00005 0.00016 0.00000 -0.00002 -0.00017 0.00003 0.00001 0.00006 -0.00003 -0.00003 -0.00016 0.00000 -0.00012 0.00038 0.00004 -0.00079 -0.00076 -0.00078 -0.00068 -0.00069 -0.00068 0.00024 0.00013 0.00013 0.00046 0.00053 0.00042 0.00029 0.00036 0.00025 0.00048 0.00055 0.00044 -0.00038 -0.00040 -0.00023 -0.00024 -0.00026 -0.00009 -0.00040 -0.00043 -0.00025 -0.00053 -0.00052 -0.00046 -0.00058 -0.00057 -0.00050 -0.00045 -0.00044 -0.00037 -0.00003 -0.00040 0.00010 -0.00027 -0.00013 -0.00050 -0.00009 -0.00008 -0.00011 -0.00001 0.00017 0.00004 -0.00012 -0.00002 0.00000 0.00003 0.00001 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00011 -0.00009 -0.00014 -0.00005 0.00008 0.00004 -0.00003 -0.00002 -0.00001 -0.00005 -0.00011 0.00005 0.00012 -0.00016 0.00014 0.00006 -0.00008 -0.00005 -0.00006 -0.00002 0.00015 -0.00009 0.00002 0.00001 -0.00007 0.00004 0.00010 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00014 -0.00026 0.00009 -0.00082 -0.00084 -0.00079 -0.00093 -0.00084 -0.00094 -0.00166 -0.00181 -0.00166 -0.00011 -0.00022 -0.00006 -0.00016 -0.00027 -0.00012 -0.00011 -0.00022 -0.00007 0.00034 0.00025 0.00038 0.00030 0.00021 0.00034 0.00025 0.00015 0.00028 -0.00075 -0.00067 -0.00078 -0.00068 -0.00060 -0.00071 -0.00068 -0.00060 -0.00070 -0.00020 0.00017 -0.00020 0.00017 -0.00021 0.00016 -0.00033 -0.00023 -0.00036 -0.00004 0.00022 0.00003 -0.00008 -0.00002 0.00006 0.00020 0.00015 -0.00004 0.00014 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00019 0.00030 0.00000 -0.00005 0.00006 0.00023 0.00002 -0.00014 -0.00007 -0.00009 0.00003 0.00000 0.00004 -0.00010 -0.00016 0.00020 -0.00010 -0.00008 -0.00015 0.00002 0.00011 0.00020 0.00007 0.00002 -0.00002 -0.00024 0.00007 0.00012 0.00006 -0.00005 -0.00002 -0.00012 -0.00001 -0.00027 0.00012 0.00013 -0.00161 -0.00160 -0.00157 -0.00160 -0.00154 -0.00163 -0.00143 -0.00167 -0.00153 0.00035 0.00031 0.00035 0.00013 0.00009 0.00014 0.00037 0.00033 0.00037 -0.00004 -0.00016 0.00015 0.00007 -0.00005 0.00025 -0.00015 -0.00027 0.00003 -0.00129 -0.00119 -0.00123 -0.00126 -0.00117 -0.00121 -0.00113 -0.00104 -0.00108 -0.00023 -0.00023 -0.00010 -0.00009 -0.00034 -0.00034 2.85571 2.66968 2.76733 1.87527 2.77972 1.87408 2.77175 1.86980 2.34447 2.92984 2.91253 2.07780 2.91588 2.08237 2.92871 2.08707 2.09170 2.08083 1.91192 1.92043 1.90815 1.91888 1.96331 1.94957 1.82820 1.80535 1.97628 1.94520 1.81554 1.88804 1.86412 2.01697 1.94663 1.92246 1.88642 1.91335 1.95332 1.81385 1.95326 1.93796 1.92363 1.96211 1.84320 1.92463 1.89857 1.90910 2.14640 1.90221 2.23443 0.40881 -1.74451 2.46961 3.02805 -0.09637 -0.81802 1.20338 -2.97173 3.10004 1.13378 -1.02451 -1.46823 0.68658 2.76721 1.55709 -2.65932 -0.44597 -0.54938 1.51740 -2.55244 -2.65742 -0.59065 1.62270 2.62563 -1.62557 0.46696 -1.54179 0.49020 2.58273 0.58720 2.61918 -1.57147 -2.96739 1.13933 -0.95427 1.28965 -0.88681 -2.98040 -0.93583 -3.11229 1.07730 1.75643 -1.36687 -0.25660 2.90329 -2.35948 0.80040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000017 0.003398 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.653232e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 7 10 6 16 8 17 9 18 10 7 8 11 9 12 10 13 14 15 1.5113 1.4129 1.4646 0.9924 1.4708 0.9917 1.4668 0.9895 1.2406 1.5503 1.5412 1.0995 1.5429 1.102 1.5498 1.1044 1.1069 1.1011 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 7 6 8 9 2 2 2 7 7 8 1 1 1 6 6 9 3 3 3 6 6 10 4 4 4 7 7 14 1 1 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 16 17 18 7 8 11 8 11 11 6 9 12 9 12 12 6 10 13 10 13 13 7 14 15 14 15 15 5 8 8 109.5344 110.0154 109.3292 109.9464 112.4863 111.6893 104.7471 103.447 113.2366 111.4571 104.021 108.1771 106.804 115.5696 111.5425 110.1378 108.0892 109.631 111.9255 103.9249 111.9073 111.0255 110.2123 112.4194 105.6086 110.2872 108.7759 109.3768 122.9758 108.9911 128.0245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 16 16 16 17 17 17 18 18 18 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 1 1 1 6 6 6 12 12 12 3 3 6 6 13 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 7 7 7 10 10 6 6 6 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 6 9 12 5 8 7 8 11 6 10 13 7 14 15 1 9 12 1 9 12 1 9 12 3 10 13 3 10 13 3 10 13 4 14 15 4 14 15 4 14 15 1 5 1 5 1 23.4299 -99.9523 141.5137 173.4871 -5.5287 -46.7767 69.0399 -170.1777 177.7108 65.0486 -58.6069 -84.0416 39.4342 158.6373 89.1946 -152.3856 -25.5727 -31.4845 86.9353 -146.2518 -152.2802 -33.8604 92.9525 150.4398 -93.1294 26.7465 -88.3417 28.0892 147.9651 33.6527 150.0836 -90.0405 -169.9454 65.3471 -54.6048 73.964 -50.7434 -170.6953 -53.5543 -178.2618 61.7863 100.6492 -78.3027 -14.6964 166.3517 -135.1687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0505 AuxInfo=1/0/N:9,7,6,8,10,4,2,3,5,1/CRV:5.3,9.1/rA:18OOOOO1CCCCC3HHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s1s5s8;s6;s7;s8;s9;s9;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.346325 0.000000 3.312734 3.460811 0.000000 3.600123 4.003185 4.835853 0.000000 2.238372 4.504931 3.108895 5.652566 0.000000 2.423116 1.414094 2.365977 3.293182 3.631310 0.000000 1.462706 2.456551 3.286709 2.418137 3.480605 1.550622 0.000000 2.399588 2.455434 1.422189 4.528550 2.490605 1.548671 2.458824 0.000000 2.399887 3.676210 3.750750 1.425610 4.308681 2.592637 1.536233 3.464348 0.000000 1.389317 3.406952 2.428022 4.603373 1.196003 2.453702 2.361612 1.542322 3.322118 0.000000 3.300349 1.990297 2.378581 3.150626 4.446528 1.116662 2.250968 2.212223 2.687042 3.305478 0.000000 2.052832 2.523475 4.294782 2.549028 4.163265 2.230291 1.113344 3.283838 2.196950 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-0.02348 -0.17721 0.30765 0.42631 0.13709 -0.03447 0.00810 0.00142 -0.00154 -0.00279 -0.01163 0.00820 -0.01131 -0.01691 -0.00008 -0.00105 0.00002 -0.00004 0.00003 0.00004 0.00085 0.00040 0.00053 -0.00037 -0.00026 0.00095 -0.00295 0.00304 -0.00081 -0.00112 0.00634 -0.01243 -0.01724 -0.05001 0.03486 0.00482 -0.03208 -0.08086 -0.03330 -0.06474 0.03257 -0.04991 -0.04867 -0.01682 0.05143 -0.02978 0.01628 0.00847 0.04449 -0.09596 0.02327 0.01174 -0.02939 -0.02713 -0.01146 -0.02286 0.55851 -0.05440 0.56135 0.77044 0.03810 -0.32637 -0.47130 0.71744 0.08207 0.46865 0.43917 0.42372 -0.15064 -0.21712 0.18344 -0.39250 0.25210 0.03215 -0.00069 -0.21752 0.45830 0.11442 -0.04496 -0.17806 -0.01482 0.14245 -0.36003 0.17005 0.02382 0.16815 -0.02590 0.02438 -0.18142 0.02849 0.02338 -0.03814 -0.03800 -0.14109 0.03345 -0.04692 -0.12200 0.11893 -0.27317 -0.58148 0.32371 -1.72308 -0.14684 0.10406 -0.05183 -0.45182 0.00653 -0.34396 -0.92839 -0.36395 0.54482 0.04046 -0.12920 0.08467 0.23498 -0.37770 0.08910 0.02689 -0.08082 -0.20089 -0.06253 0.00383 -0.02100 -0.00705 0.01444 -0.04710 0.00640 0.02405 -0.02420 -0.01877 0.00819 -0.00149 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13241 0.85924 0.95672 0.88060 1.01956 1.16414 1.24035 0.15869 0.35302 0.44197 1.13227 0.85951 0.94303 0.89635 1.34280 1.15472 0.97237 0.52614 0.40306 0.18690 1.13232 0.85948 0.94526 0.91138 1.11371 1.31977 1.02113 0.32930 0.51759 0.28352 1.13230 0.85953 0.94543 0.89125 1.09524 1.01974 1.34511 0.37369 0.22217 0.53236 1.13246 0.85919 0.97894 0.82125 1.19166 1.19140 1.02504 0.31632 0.29679 0.35023 1.17440 0.81405 0.74760 0.53775 0.88107 0.86366 0.82566 0.04642 0.12616 0.10284 1.17448 0.81392 0.75493 0.56424 0.84247 0.76304 0.94757 0.00950 0.04580 0.19780 1.17436 0.81409 0.74552 0.59302 0.93074 0.89426 0.76037 0.17623 0.12026 0.03240 1.17438 0.81424 0.74877 0.60862 0.76571 0.92162 0.91803 0.07614 0.21165 0.14181 1.17457 0.81396 0.80846 0.23154 0.80848 0.92330 0.74792 0.05433 0.10399 0.16836 0.50769 0.22290 0.50704 0.21746 0.50886 0.23083 0.51501 0.26602 0.50909 0.24288 0.49022 0.16695 0.48319 0.15054 0.49306 0.16041 -1.0351 -2.6015 -0.0499 2.8003 -62.5913 -69.0740 -53.2247 3.1394 -0.4341 1.2745 -0.9613 -7.4440 8.4053 3.1394 -0.4341 1.2745 -57.2365 21.7978 9.2991 16.8248 -20.1559 18.4362 -8.9536 3.6914 21.6093 -8.4586 -1078.4671 -563.4850 -237.1626 48.2330 -59.1655 54.0421 -34.4887 -22.1071 5.5077 -235.0007 -186.5881 -137.8884 -11.5853 6.2886 15.3964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:9,7,6,8,10,4,2,3,5,1/CRV:5.3,9.1/rA:18OOOOO1CCCCC3HHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s1s5s8;s6;s7;s8;s9;s9;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.171631 0.000000 3.264455 3.682969 0.000000 3.768982 4.223250 4.101972 0.000000 2.333089 4.281336 3.195486 5.694706 0.000000 2.413077 1.464598 2.438496 3.190448 3.639045 0.000000 1.511349 2.507048 3.109373 2.469006 3.575414 1.550299 0.000000 2.413127 2.487695 1.470847 4.206084 2.511926 1.541165 2.426901 0.000000 2.473818 3.848993 3.241100 1.466785 4.325565 2.617049 1.542946 3.254171 0.000000 1.412854 3.219842 2.469203 4.558751 1.240607 2.434479 2.389207 1.549808 3.267016 0.000000 3.364167 2.043013 2.525949 2.887146 4.549198 1.099544 2.226539 2.196351 2.765013 3.368083 0.000000 2.112208 2.589431 4.171434 2.678352 4.342869 2.207332 1.101953 3.347190 2.183049 3.222658 2.807864 0.000000 3.254078 2.575665 2.143905 5.182786 2.821466 2.205703 3.361013 1.104440 4.327854 2.202255 2.765296 4.134162 0.000000 2.765410 4.235656 2.514616 2.148268 4.046298 2.816832 2.188654 2.976856 1.106887 3.111343 2.865103 3.100597 4.062438 0.000000 2.650657 4.647267 4.101587 2.057445 4.581480 3.536515 2.164914 4.066671 1.101127 3.689555 3.826173 2.514152 5.148128 1.801788 0.000000 2.874020 0.992370 4.132296 4.696586 3.944662 2.030955 2.615033 2.756803 4.124104 3.016212 2.880566 2.540709 2.809501 4.581984 4.741175 0.000000 3.741744 4.443115 0.991700 4.991251 3.025024 3.308955 3.907802 2.027921 4.020337 2.689862 3.490813 4.984086 2.411901 3.188352 4.752967 4.783539 0.000000 4.211080 4.141791 3.789896 0.989468 5.899163 3.083196 2.854041 4.069312 2.029957 4.741529 2.460994 3.217497 4.959052 2.323617 2.870474 4.792378 4.711889 0.000000 1.7223855 1.0171783 0.9384214 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2830 LenP2D= 10374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -570.503211933848 -570.572745142755 -0.069533208907 -570.653134387955 -0.080389245200 -570.008183070168 0.644951317787 -570.661054752647 -0.652871682479 -570.733954115555 -0.072899362908 -570.736568291647 -0.002614176092 -570.736769788361 -0.000201496714 -570.736781529800 -0.000011741439 -570.736885599915 -0.000104070114 -570.736885576494 0.000000023420 -570.736885802586 -0.000000226092 -570.736885819877 -0.000000017290 -570.736885853374 -0.000000033497 -570.736885853744 -0.000000000370 -570.736885853787 -0.000000000044 -570.736885853788 -0.000000000001 -570.736885854 17 5.689372651823e+02 -2.495281350999e+03 7.783249327137e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056554. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.07249381e-01 -1.02350220e+00 -1.96387153e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.001323556 0.008113580 -0.004836026 0.003588179 -0.026461327 -0.023088729 -0.011074280 -0.002791872 0.028630213 0.026059220 -0.009368381 -0.001182141 -0.061205895 0.045781932 0.005872645 -0.002419748 0.002418279 0.005559043 0.007874315 0.005079896 0.005864090 0.009589316 -0.000115897 -0.005724272 0.002033695 0.014347001 -0.002757019 0.037490645 -0.037374881 -0.010127062 -0.004484827 0.010847507 -0.003149239 0.002052150 -0.004799691 0.008595160 0.004570974 0.001973863 -0.003524591 -0.007393908 0.001339701 0.001324470 -0.007398367 -0.005042435 -0.000661486 -0.001095256 0.002692157 -0.004517521 -0.000335344 0.001234367 0.002910532 0.000825574 -0.007873799 0.000811934 0.061205895 0.015438886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.752226523120 -570.752253816584 -0.000027293464 -570.752251859271 0.000001957314 -570.752254623001 -0.000002763730 -570.752254722799 -0.000000099798 -570.752254755447 -0.000000032648 -570.752254757382 -0.000000001935 -570.752254757499 -0.000000000118 -570.752254757486 0.000000000014 -570.752254757500 -0.000000000015 -570.752254758 10 5.683432146509e+02 -2.491444210979e+03 7.767452092622e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056561. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -18.829840 -18.805816 -18.793008 -18.788212 -18.780723 -10.049713 -9.996361 -9.991382 -9.986224 -9.964418 -1.032159 -0.973629 -0.969200 -0.956548 -0.946774 -0.743114 -0.706347 -0.624133 -0.581627 -0.544799 -0.519204 -0.489322 -0.475690 -0.462613 -0.427810 -0.415873 -0.407681 -0.390115 -0.389242 -0.367724 -0.346815 -0.329416 -0.311445 -0.295959 -0.285939 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-1.70850 -0.06244 -0.65948 0.17153 0.19561 0.09455 0.03751 -0.37506 -0.46640 -0.10127 0.37406 0.75578 0.51916 -0.16647 0.05176 -0.07689 -0.16304 0.04697 -0.21743 0.06230 0.04273 -0.09336 -0.00747 -0.01064 0.02053 -0.03711 0.01122 -0.03303 -0.01150 0.01431 -0.01258 -0.00157 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13249 0.85918 0.96020 0.89729 0.99387 1.17118 1.22354 0.17354 0.37301 0.43332 1.13237 0.85942 0.94844 0.91370 1.33559 1.13223 0.96640 0.52294 0.38938 0.22502 1.13237 0.85946 0.94586 0.92323 1.14830 1.31550 0.96811 0.38072 0.51698 0.26477 1.13237 0.85949 0.94822 0.90656 1.10519 1.03611 1.29098 0.40606 0.25807 0.49329 1.13256 0.85911 0.98265 0.84721 1.12733 1.20268 1.03786 0.29440 0.34037 0.36858 1.17442 0.81406 0.74547 0.53841 0.88201 0.90410 0.77305 0.06660 0.15166 0.06639 1.17453 0.81392 0.75546 0.57040 0.82744 0.75696 0.94556 0.01314 0.05232 0.20520 1.17442 0.81406 0.74628 0.59229 0.94840 0.89674 0.71821 0.19541 0.12862 0.01521 1.17440 0.81424 0.74578 0.61278 0.81453 0.86750 0.91137 0.11045 0.15552 0.15647 1.17467 0.81398 0.80683 0.25989 0.80221 0.89330 0.73780 0.04027 0.11067 0.18525 0.51370 0.22620 0.51138 0.20538 0.50979 0.21188 0.50973 0.25050 0.51376 0.24196 0.48599 0.16353 0.48081 0.14861 0.48875 0.16192 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C H H H H H H H H -0.217625 -0.425479 -0.455283 -0.436325 -0.192758 -0.116171 -0.114925 -0.229631 -0.363019 0.175126 0.260099 0.283241 0.278328 0.239769 0.244281 0.350473 0.370575 0.349324 0.00000 -2.58317273e-01 -7.21272733e-01 4.32319087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6566 -1.8333 1.0988 2.2360 -65.8110 -67.1274 -53.7630 4.9751 -2.6778 -0.8470 -3.5772 -4.8936 8.4708 4.9751 -2.6778 -0.8470 -42.2140 24.3637 23.7821 14.8276 -8.5463 17.5705 -10.1433 10.3941 30.5603 -10.0171 -1022.7252 -488.9520 -332.2387 95.2797 -96.2571 56.2434 -44.6037 -52.4463 -12.7584 -214.6576 -184.1989 -165.9995 -13.6933 -3.8853 13.6018 0 -570.7522548 3.418E-9 3.562E-5 -2.6595347,-3.6383044,6.2978391,3.6988393,-1.9909016,-0.6296894 C01 [X(C5H8O5)] -0.2583173 -0.7212727 0.4323191 @ -0.000027513 -0.000071728 0.000042893 0.000055595 0.000068641 0.000060288 0.000000711 -0.000037192 0.000079479 -0.000029896 0.000016413 -0.000020566 0.000008679 -0.000007246 0.000002967 -0.000013871 -0.000083409 -0.000086939 0.000007049 0.000060681 -0.000007707 -0.000024480 0.000030381 -0.000077140 0.000043886 0.000009756 0.000033297 0.000029082 0.000036399 -0.000048918 -0.000014500 0.000005223 0.000003567 -0.000013135 -0.000017351 -0.000004856 0.000015423 -0.000024384 0.000014703 -0.000015196 -0.000007724 -0.000012866 0.000002448 -0.000001174 -0.000005805 -0.000022877 -0.000034269 0.000010983 -0.000002758 0.000034873 -0.000003940 0.000001351 0.000022112 0.000020559 140.0505 AuxInfo=1/0/N:9,7,6,8,10,4,2,3,5,1/CRV:5.3,9.1/rA:18OOOOO1CCCCC3HHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s1s5s8;s6;s7;s8;s9;s9;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000191190 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H8O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.0505 0 1 AuxInfo=1/0/N:9,7,6,8,10,4,2,3,5,1/CRV:5.3,9.1/rA:18OOOOO1CCCCC3HHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s1s5s8;s6;s7;s8;s9;s9;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5110.inp" -scrdir="/scratch/" chk=000191190-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 000191190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000183 0.000060 0.011734 0.004544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.116578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 575.6035216611 116 272 116 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:9,7,6,8,10,4,2,3,5,1/CRV:5.3,9.1/rA:18OOOOO1CCCCC3HHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s1s5s8;s6;s7;s8;s9;s9;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.171631 0.000000 3.264455 3.682969 0.000000 3.768982 4.223250 4.101973 0.000000 2.333089 4.281336 3.195486 5.694706 0.000000 2.413076 1.464598 2.438496 3.190448 3.639045 0.000000 1.511349 2.507048 3.109373 2.469006 3.575414 1.550299 0.000000 2.413127 2.487695 1.470847 4.206084 2.511927 1.541165 2.426901 0.000000 2.473818 3.848993 3.241100 1.466785 4.325565 2.617049 1.542946 3.254171 0.000000 1.412854 3.219842 2.469204 4.558751 1.240607 2.434478 2.389208 1.549808 3.267016 0.000000 3.364167 2.043014 2.525949 2.887146 4.549198 1.099545 2.226539 2.196350 2.765013 3.368083 0.000000 2.112208 2.589431 4.171435 2.678351 4.342870 2.207332 1.101953 3.347190 2.183049 3.222659 2.807865 0.000000 3.254078 2.575664 2.143905 5.182786 2.821467 2.205703 3.361013 1.104441 4.327854 2.202255 2.765296 4.134163 0.000000 2.765410 4.235656 2.514617 2.148269 4.046298 2.816832 2.188654 2.976855 1.106887 3.111343 2.865104 3.100597 4.062439 0.000000 2.650657 4.647268 4.101588 2.057445 4.581480 3.536515 2.164915 4.066671 1.101128 3.689555 3.826174 2.514153 5.148128 1.801789 0.000000 2.874020 0.992370 4.132296 4.696586 3.944662 2.030955 2.615033 2.756803 4.124103 3.016212 2.880566 2.540709 2.809500 4.581984 4.741175 0.000000 3.741745 4.443115 0.991700 4.991252 3.025025 3.308955 3.907803 2.027922 4.020338 2.689863 3.490813 4.984087 2.411902 3.188352 4.752968 4.783539 0.000000 4.211080 4.141792 3.789896 0.989468 5.899163 3.083196 2.854041 4.069312 2.029957 4.741529 2.460994 3.217497 4.959052 2.323617 2.870474 4.792378 4.711889 0.000000 C5H8O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:9,7,6,8,10,4,2,3,5,1/CRV:5.3,9.1/rA:18OOOOO1CCCCC3HHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s1s5s8;s6;s7;s8;s9;s9;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 1.7223853 1.0171783 0.9384214 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= 2926 NPrTT= 15112 LenC2= 2830 LenP2D= 10374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -570.526875135639 -570.586296388704 -0.059421253065 -570.639153650400 -0.052857261695 -570.138887808802 0.500265841598 -570.706050778989 -0.567162970187 -570.744241542457 -0.038190763468 -570.751691862110 -0.007450319653 -570.752151618792 -0.000459756681 -570.752161813417 -0.000010194625 -570.752165479985 -0.000003666569 -570.752281750607 -0.000116270622 -570.752281729895 0.000000020712 -570.752281803133 -0.000000073238 -570.752281846920 -0.000000043787 -570.752281851110 -0.000000004190 -570.752281851252 -0.000000000142 -570.752281851265 -0.000000000013 -570.752281851 17 5.683430669666e+02 -2.491444060887e+03 7.767451904085e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24056753. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24050944. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.27D-15 1.75D-09 XBig12= 1.06D+02 4.72D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.27D-15 1.75D-09 XBig12= 6.42D+01 1.93D+00. 54 vectors produced by pass 2 Test12= 5.27D-15 1.75D-09 XBig12= 2.88D-01 4.91D-02. 54 vectors produced by pass 3 Test12= 5.27D-15 1.75D-09 XBig12= 2.21D-04 1.42D-03. 38 vectors produced by pass 4 Test12= 5.27D-15 1.75D-09 XBig12= 2.92D-08 2.00D-05. 3 vectors produced by pass 5 Test12= 5.27D-15 1.75D-09 XBig12= 3.61D-12 2.62D-07. 1 vectors produced by pass 6 Test12= 5.27D-15 1.75D-09 XBig12= 6.51D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 258 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.351 -4.692 59.892 0.006 -0.279 61.489 142.432 -16.265 94.657 0.066 0.125 104.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT456.200S 2017-10-20T15:44:28.000+02:00 -18.82983 -18.80582 -18.79301 -18.78821 -18.78072 -10.04971 -9.99636 -9.99139 -9.98623 -9.96442 -1.03216 -0.97363 -0.96920 -0.95655 -0.94677 -0.74312 -0.70635 -0.62413 -0.58163 -0.54480 -0.51921 -0.48933 -0.47569 -0.46261 -0.42781 -0.41587 -0.40768 -0.39011 -0.38924 -0.36772 -0.34681 -0.32942 -0.31145 -0.29596 -0.28594 -0.27455 -0.26022 -0.24130 -0.23495 -0.08674 -0.00618 0.00724 0.02983 0.04372 0.07647 0.08516 0.10627 0.11040 0.11097 0.13917 0.14663 0.15051 0.15487 0.18294 0.19919 0.21145 0.23111 0.25405 0.27987 0.29248 0.30912 0.31867 0.33385 0.34629 0.35153 0.36307 0.37920 0.38930 0.42318 0.42737 0.45208 0.48078 0.50464 0.56197 0.60590 0.62459 0.64968 0.65843 0.68636 0.72183 0.76725 0.78218 0.79281 0.80246 0.82869 0.84319 0.84392 0.87223 0.89126 0.91019 0.91597 0.95713 1.01761 1.03878 1.06964 1.08439 1.11540 1.15529 1.19014 1.25804 1.28321 1.59255 1.62029 1.65070 1.69622 1.74232 22.33496 22.43793 22.50285 22.58020 22.60059 41.45093 41.45348 41.47676 41.49872 41.51683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C H H H H H H H H -0.217616 -0.425481 -0.455222 -0.436317 -0.192797 -0.116081 -0.115293 -0.229860 -0.362900 0.175317 0.260155 0.283308 0.278348 0.239783 0.244302 0.350467 0.370573 0.349315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O O C C C C C -0.217616 -0.075015 -0.084649 -0.087003 -0.192797 0.144074 0.168015 0.048488 0.121185 0.175317 0.00000 1.45612817e-02 3.48174004e-01 8.07766508e-01 8.03513417e+01 -4.69229109e+00 5.98920616e+01 6.42773015e-03 -2.79076909e-01 6.14889149e+01 -12.6150 -2.7482 0.0003 0.0006 0.0009 13.3536 52.7735 81.6211 100.2056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.7284 81.6071 100.1187 187.5678 217.8492 229.7167 246.0590 288.8566 310.7568 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