Gaussian 09 GINC-KIMIK2024 CBGUSER 000231971 EM64L-G09RevD.01 20-Dec-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 108.0517 0 1 AuxInfo=1/0/N:5,8,6,7,4,3,1,2/E:(3,4)(7,8)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26079.inp" -scrdir="/scratch/" chk=000231971.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 000231971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 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 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 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 (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 5 5 6 6 6 7 7 8 8 4 6 4 7 8 18 5 9 8 10 11 7 12 13 14 15 16 17 1.4374 1.4493 1.4386 1.45 1.4324 0.9763 1.5278 1.1055 1.5293 1.1067 1.1096 1.5366 1.102 1.1016 1.1012 1.1022 1.1037 1.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 1 1 1 2 2 5 4 4 4 8 8 10 1 1 1 7 7 12 2 2 2 6 6 14 3 3 3 5 5 16 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 18 2 5 9 5 9 9 8 10 11 10 11 11 7 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 108.8111 108.9171 110.804 105.626 111.5899 106.6598 110.0232 107.0583 115.3309 111.2467 109.3236 110.3005 111.5342 109.2507 105.0086 104.9623 104.4618 107.5359 114.5362 113.8236 110.6584 105.1941 107.3094 104.5673 113.889 114.4106 110.617 110.5414 109.2805 102.852 112.3667 111.5749 109.7987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 4 4 4 18 18 18 1 1 1 2 2 2 9 9 9 4 4 4 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 6 6 6 4 4 4 7 7 7 8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 2 5 9 7 12 13 1 5 9 6 14 15 5 16 17 8 10 11 8 10 11 8 10 11 3 16 17 3 16 17 3 16 17 2 14 15 2 14 15 2 14 15 25.7282 -93.8131 139.4095 -16.949 -137.8016 104.5792 -24.4377 96.1324 -137.8418 13.8277 -107.7853 134.6945 62.0384 -62.1277 -178.735 -60.3324 176.048 61.0672 -177.2386 59.1418 -55.839 61.5675 -62.0521 -177.0329 171.8185 -65.8045 58.0151 -65.8307 56.5464 -179.6341 49.8079 172.1849 -63.9955 1.8677 119.0926 -112.3038 115.8311 -126.9441 1.6596 -115.45 1.7748 130.3784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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= 2346 NPrTT= 11826 LenC2= 2279 LenP2D= 8386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.06D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00325 0.00392 0.00510 0.01148 0.03567 0.03966 0.04610 0.04710 0.04919 0.04988 0.05307 0.05831 0.06389 0.07559 0.08460 0.09523 0.10471 0.11008 0.11195 0.11845 0.12176 0.12221 0.13961 0.15992 0.17003 0.20700 0.22133 0.22607 0.23826 0.27253 0.29780 0.30321 0.31336 0.32549 0.32706 0.32805 0.33035 0.33354 0.33380 0.33464 0.33577 0.34265 0.35283 0.35751 0.38015 0.43862 0.52162 RFO step: Lambda=-1.47632232D-07. 1 2 3 0.00154657 0.00000192 0.00000000 0.00000529 0.00000508 0.00000508 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 A32 A33 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 2.81064 2.80063 2.78508 2.79933 2.77959 1.87245 2.88761 2.09789 2.91104 2.09634 2.08726 2.90715 2.08129 2.09260 2.08052 2.09374 2.10234 2.08107 1.86309 1.85653 1.90059 1.86663 1.95648 1.84385 1.90150 1.92641 1.96615 1.95672 1.88247 1.90342 1.92330 1.91560 1.88046 1.79167 1.87084 1.92990 1.99370 1.94661 1.92511 1.78798 1.86717 1.92951 1.99847 1.94563 1.92828 1.95578 1.93342 1.82826 1.92725 1.92420 1.89168 0.15591 -1.92710 2.20846 -0.50775 -2.61346 1.57064 0.27927 2.39744 -1.71829 -0.58480 -2.69250 1.49024 1.04239 -1.11849 3.12854 -1.14083 3.02187 0.98428 3.07992 0.95944 -1.07815 0.93612 -1.18436 3.06124 3.10206 -1.01680 1.07309 -1.08426 1.08008 -3.11323 0.98393 -3.13492 -1.04504 0.66830 2.68277 -1.39536 2.68719 -1.58153 0.62352 -1.39837 0.61610 2.82115 -0.00008 0.00015 0.00016 0.00006 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00032 0.00038 0.00004 -0.00005 0.00003 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00011 0.00002 0.00000 0.00009 0.00000 0.00002 0.00002 0.00008 -0.00036 -0.00001 0.00005 -0.00008 0.00037 -0.00001 -0.00033 -0.00001 0.00018 -0.00014 0.00015 -0.00004 -0.00018 0.00004 0.00025 0.00019 -0.00036 -0.00041 0.00007 0.00025 0.00007 0.00024 0.00002 -0.00055 0.00046 -0.00021 -0.00019 -0.00005 0.00024 -0.00001 0.00009 -0.00006 -0.00234 -0.00232 -0.00252 0.00170 0.00195 0.00175 0.00198 0.00191 0.00168 -0.00094 -0.00046 -0.00036 0.00107 0.00127 0.00123 0.00035 0.00039 0.00034 0.00034 0.00038 0.00033 0.00077 0.00081 0.00076 -0.00003 -0.00025 -0.00028 -0.00012 -0.00034 -0.00037 -0.00022 -0.00044 -0.00046 -0.00041 -0.00033 -0.00069 -0.00022 -0.00014 -0.00050 -0.00016 -0.00008 -0.00043 -0.00019 0.00017 0.00005 0.00002 -0.00007 -0.00006 -0.00015 0.00003 0.00004 -0.00002 -0.00002 -0.00007 0.00000 -0.00004 -0.00006 0.00002 0.00001 -0.00004 0.00024 -0.00012 0.00012 -0.00001 -0.00007 0.00023 -0.00013 0.00002 -0.00003 -0.00001 0.00015 -0.00012 0.00001 -0.00001 -0.00002 0.00000 -0.00006 -0.00019 0.00017 0.00003 0.00003 0.00012 -0.00023 0.00002 0.00003 0.00003 0.00001 0.00006 0.00029 -0.00023 0.00008 -0.00017 -0.00005 -0.00121 -0.00100 -0.00108 0.00099 0.00083 0.00093 0.00094 0.00078 0.00066 -0.00037 -0.00037 -0.00025 0.00119 0.00083 0.00088 0.00040 0.00030 0.00030 0.00054 0.00044 0.00044 0.00063 0.00053 0.00053 -0.00051 -0.00004 -0.00016 -0.00032 0.00015 0.00003 -0.00035 0.00013 0.00000 -0.00042 -0.00060 -0.00053 -0.00041 -0.00058 -0.00052 -0.00021 -0.00039 -0.00032 -0.00021 0.00049 0.00044 0.00006 -0.00012 -0.00003 -0.00019 0.00005 0.00006 0.00001 -0.00003 -0.00019 0.00002 -0.00004 0.00003 0.00002 0.00003 -0.00002 0.00034 -0.00045 0.00011 0.00006 -0.00016 0.00060 -0.00014 -0.00031 -0.00003 0.00016 0.00001 0.00003 -0.00004 -0.00019 0.00002 0.00026 0.00013 -0.00055 -0.00025 0.00009 0.00028 0.00020 0.00001 0.00004 -0.00052 0.00049 -0.00020 -0.00013 0.00023 0.00002 0.00006 -0.00008 -0.00011 -0.00355 -0.00332 -0.00359 0.00269 0.00278 0.00268 0.00293 0.00269 0.00234 -0.00132 -0.00083 -0.00062 0.00226 0.00210 0.00211 0.00076 0.00070 0.00065 0.00087 0.00081 0.00076 0.00140 0.00133 0.00129 -0.00055 -0.00029 -0.00044 -0.00045 -0.00019 -0.00034 -0.00057 -0.00031 -0.00046 -0.00082 -0.00092 -0.00121 -0.00062 -0.00072 -0.00101 -0.00036 -0.00046 -0.00076 2.81043 2.80111 2.78551 2.79939 2.77946 1.87242 2.88742 2.09795 2.91110 2.09635 2.08724 2.90696 2.08132 2.09256 2.08054 2.09376 2.10237 2.08106 1.86343 1.85609 1.90070 1.86669 1.95632 1.84445 1.90136 1.92610 1.96611 1.95688 1.88248 1.90345 1.92327 1.91541 1.88048 1.79193 1.87097 1.92935 1.99346 1.94670 1.92538 1.78818 1.86718 1.92955 1.99795 1.94612 1.92808 1.95565 1.93365 1.82828 1.92731 1.92412 1.89157 0.15236 -1.93043 2.20487 -0.50506 -2.61068 1.57333 0.28220 2.40013 -1.71594 -0.58611 -2.69332 1.48963 1.04465 -1.11639 3.13065 -1.14007 3.02257 0.98493 3.08079 0.96025 -1.07739 0.93752 -1.18302 3.06253 3.10151 -1.01709 1.07265 -1.08470 1.07988 -3.11357 0.98336 -3.13523 -1.04550 0.66748 2.68185 -1.39658 2.68656 -1.58225 0.62250 -1.39873 0.61564 2.82039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000027 0.005945 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.126351e-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 5 5 6 6 6 7 7 8 8 4 6 4 7 8 18 5 9 8 10 11 7 12 13 14 15 16 17 1.4873 1.482 1.4738 1.4813 1.4709 0.9909 1.5281 1.1102 1.5405 1.1093 1.1045 1.5384 1.1014 1.1074 1.101 1.108 1.1125 1.1013 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 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 4 4 8 1 1 1 2 2 5 4 4 4 8 8 10 1 1 1 7 7 12 2 2 2 6 6 14 3 3 3 5 5 16 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 18 2 5 9 5 9 9 8 10 11 10 11 11 7 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 106.7473 106.3715 108.8955 106.95 112.0981 105.6447 108.9481 110.3752 112.6519 112.1116 107.8574 109.0581 110.1972 109.7558 107.7423 102.6552 107.1912 110.575 114.2307 111.5324 110.3005 102.4437 106.9807 110.5528 114.504 111.4763 110.4823 112.0579 110.7768 104.7517 110.4231 110.2484 108.3852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 4 4 4 18 18 18 1 1 1 2 2 2 9 9 9 4 4 4 10 10 10 11 11 11 1 1 1 12 12 12 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 6 6 6 4 4 4 7 7 7 8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 2 5 9 7 12 13 1 5 9 6 14 15 5 16 17 8 10 11 8 10 11 8 10 11 3 16 17 3 16 17 3 16 17 2 14 15 2 14 15 2 14 8.9332 -110.415 126.5356 -29.092 -149.7405 89.9913 16.0012 137.3632 -98.4507 -33.5063 -154.2686 85.3847 59.7244 -64.0849 179.2523 -65.3648 173.1405 56.3952 176.4664 54.9718 -61.7735 53.6359 -67.8588 175.3959 177.7348 -58.2581 61.4834 -62.1233 61.8838 -178.3747 56.375 -179.6179 -59.8765 38.2909 153.7116 -79.9484 153.9644 -90.615 35.725 -80.1206 35.3 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0517 AuxInfo=1/0/N:5,8,6,7,4,3,1,2/E:(3,4)(7,8)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.291234 0.000000 4.213155 4.858166 0.000000 1.437412 1.438611 3.780605 0.000000 2.452860 2.430836 2.434695 1.527814 0.000000 1.449281 2.373050 5.039933 2.347346 3.200789 0.000000 2.368838 1.449975 5.435072 2.350437 3.205685 1.536576 0.000000 2.957880 3.786269 1.432378 2.523175 1.529307 4.010868 4.467855 0.000000 2.049276 2.055458 4.221246 1.105538 2.236457 3.185339 3.183408 2.863903 0.000000 3.396003 2.676843 2.769958 2.162879 1.106714 4.072824 3.711822 2.192279 2.591105 0.000000 2.735960 2.667594 2.613828 2.177561 1.109606 3.002419 2.984469 2.165403 3.138547 1.758427 0.000000 2.027904 3.134030 5.970669 3.150912 4.199678 1.101954 2.231964 4.871061 3.757173 5.076633 4.088303 0.000000 2.067844 3.124480 4.741139 2.951744 3.318260 1.101588 2.223056 3.964167 3.917264 4.264424 2.814662 1.812269 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3.140686 2.954057 2.789465 0.000000 3.434723 2.622171 2.782966 2.145972 1.109335 4.204972 4.012503 2.187151 2.572890 0.000000 2.718519 2.694517 2.729768 2.158046 1.104533 3.262130 3.620425 2.177901 3.104344 1.788128 0.000000 2.091482 3.323595 6.332083 3.274830 4.384836 1.101373 2.229450 5.107143 3.826146 5.231165 4.276545 0.000000 2.139193 2.787122 5.385381 2.896847 3.474912 1.107357 2.200774 4.431486 3.859947 4.282582 2.974197 1.812605 0.000000 3.327653 2.087845 6.681367 3.272864 4.258079 2.232429 1.100961 5.614547 3.945662 4.562231 4.093529 2.832301 2.479367 0.000000 2.789391 2.138772 6.669732 2.839761 4.265662 2.200526 1.107959 5.354721 3.034593 4.649267 4.511284 2.476185 3.108817 1.814763 0.000000 3.450289 4.128509 2.135921 2.794168 2.192428 4.829703 5.152765 1.112512 2.578395 2.547875 3.103930 5.537500 5.152077 6.051868 5.495290 0.000000 2.756088 4.174300 2.049686 2.812276 2.181748 4.042678 4.857747 1.101257 3.128144 3.100501 2.517303 4.659322 4.126605 5.704804 5.389988 1.795354 0.000000 4.921830 5.027726 0.990859 4.105357 2.680649 5.980343 6.257957 2.022202 4.368788 2.548851 3.002808 6.889715 5.879531 6.869186 6.911590 2.426699 2.881578 0.000000 5.2342772 1.0069220 0.9172418 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= 100 100 100 100 100 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 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 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= 2346 NPrTT= 11826 LenC2= 2264 LenP2D= 8303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.73D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -421.492006185020 -421.522841936972 -0.030835751951 -421.628253148987 -0.105411212015 -421.632730573708 -0.004477424722 -421.634986532306 -0.002255958598 -421.635000019312 -0.000013487005 -421.635004930279 -0.000004910967 -421.635101789258 -0.000096858980 -421.635101843286 -0.000000054028 -421.635101880108 -0.000000036822 -421.635101892734 -0.000000012626 -421.635101894722 -0.000000001988 -421.635101894780 -0.000000000058 -421.635101894782 -0.000000000002 -421.635101895 14 4.201459098414e+02 -1.800869630649e+03 5.528010630377e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13742017. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19602234e-01 4.15154508e-01 -1.84070270e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010377946 -0.018292360 0.015660013 -0.004317095 0.021259011 0.015717141 0.018669493 -0.005865371 -0.020318619 0.005899127 0.007488479 0.001664127 0.000753453 -0.000615589 0.001969331 -0.002933241 -0.013064999 -0.005751787 -0.010500513 0.008896852 -0.004352462 -0.003724453 -0.007600897 -0.000574088 0.005664596 0.001443066 -0.001631748 0.001466850 0.000369740 0.003882029 -0.000854393 -0.003792005 0.001737880 -0.003905350 0.000929979 -0.005499678 -0.005193529 0.000436771 -0.005882676 -0.004207418 -0.003522578 -0.005984182 -0.002989244 -0.003354865 -0.005440694 -0.004170016 -0.001253019 0.007507396 -0.003811332 0.005366246 0.006019758 0.003775118 0.011171540 0.001278260 0.021259011 0.007916087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -421.644438843170 -421.644490358433 -0.000051515263 -421.644490290880 0.000000067553 -421.644491072884 -0.000000782004 -421.644491254332 -0.000000181448 -421.644491266393 -0.000000012060 -421.644491266764 -0.000000000372 -421.644491266808 -0.000000000044 -421.644491266812 -0.000000000004 -421.644491267 9 4.197161326745e+02 -1.782769633406e+03 5.440600790556e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13739743. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -18.777788 -18.774173 -18.755380 -10.000013 -9.958480 -9.957297 -9.941176 -9.900372 -0.987627 -0.921072 -0.900688 -0.729063 -0.671868 -0.588222 -0.574720 -0.534389 -0.467467 -0.456078 -0.438356 -0.416571 -0.409697 -0.382755 -0.370281 -0.365108 -0.340763 -0.323857 -0.301998 -0.282440 -0.271318 -0.228728 -0.219185 -0.207480 0.037249 0.041095 0.047365 0.088931 0.094881 0.100021 0.120949 0.125566 0.136782 0.150439 0.153592 0.173864 0.176947 0.182223 0.205903 0.210121 0.233626 0.236568 0.250589 0.269382 0.277980 0.306814 0.312408 0.318176 0.329702 0.352785 0.368340 0.376505 0.402613 0.412981 0.445773 0.466904 0.483939 0.618761 0.669300 0.746782 0.780529 0.809190 0.819776 0.830431 0.852258 0.880966 0.893041 0.918027 0.946475 0.985082 1.000911 1.015715 1.027311 1.062225 1.095886 1.112447 1.138493 1.180035 1.205973 1.271894 1.322142 1.631870 1.658849 1.782684 22.410384 22.473885 22.553397 22.569919 22.640708 41.482421 41.506657 41.543492 29.117531 29.117853 29.119154 15.961010 15.958660 15.958748 15.960291 15.955587 2.259636 2.544210 2.784472 1.533784 1.670183 1.709228 1.680700 1.569467 1.209360 1.384333 1.461760 1.452303 1.210376 1.685637 1.489442 1.319125 1.340883 1.440756 1.788189 2.451450 2.009212 2.223260 2.210026 2.281440 2.000173 1.610099 1.987289 1.597757 1.384691 1.300242 1.548587 1.106084 1.485640 1.968372 1.450654 1.296777 2.073931 1.504515 1.506906 1.483118 1.565696 1.720909 1.315396 1.279592 1.259663 1.254562 2.118011 1.455905 2.146238 1.888467 1.836656 2.107715 2.140579 2.164301 2.261396 1.572170 1.867070 2.396494 2.482207 2.663403 2.673396 2.662633 2.895691 2.630218 3.097952 2.873285 2.915849 2.878972 2.873947 2.791672 2.843175 2.904394 2.763654 2.540531 2.760686 2.657849 2.691874 2.684794 2.774849 2.733237 3.061264 4.863852 5.030852 5.160198 57.402534 57.413088 57.395613 57.380891 57.381430 105.851491 105.845349 105.848050 4.197161326745D+02 PT1393.600S 2017-12-20T19:52:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.261851 -0.258637 -0.427164 -0.021444 -0.405466 -0.324248 -0.329019 -0.323118 0.240833 0.215892 0.222804 0.235672 0.221595 0.220009 0.233223 0.187954 0.241345 0.331618 0.00000 -9.95730 -9.94118 -9.90037 -0.98763 -0.92107 -0.90069 -0.72906 -0.67187 -0.58822 -0.57472 -0.53439 -0.46747 -0.45608 -0.43836 -0.41657 -0.40970 -0.38276 -0.37028 -0.36511 -0.34076 -0.32386 -0.30200 -0.28244 -0.27132 -0.22873 -0.21918 -0.20748 0.03725 0.04110 0.04736 0.08893 0.09488 0.10002 0.12095 0.12557 0.13678 0.15044 0.15359 0.17386 0.17695 0.18222 0.20590 0.21012 0.23363 0.23657 0.25059 0.26938 0.27798 0.30681 0.31241 0.31818 0.32970 0.35279 0.36834 0.37650 0.40261 0.41298 0.44577 0.46690 0.48394 0.61876 0.66930 0.74678 0.78053 0.80919 0.81978 0.83043 0.85226 0.88097 0.89304 0.91803 0.94647 0.98508 1.00091 1.01571 1.02731 1.06223 1.09589 1.11245 1.13849 1.18003 1.20597 1.27189 1.32214 1.63187 1.65885 1.78268 22.41038 22.47388 22.55340 22.56992 22.64071 41.48242 41.50666 41.54349 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 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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 H 1S|2S|10 H 1S|2S|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 1.13245 0.85930 0.95113 0.90987 1.09554 1.05707 1.24057 0.33040 0.31788 0.38458 1.13245 0.85929 0.95065 0.91688 0.95929 1.12358 1.31275 0.18542 0.38649 0.44837 1.13238 0.85947 0.94888 0.90643 1.10238 1.06515 1.26277 0.37739 0.29359 0.48835 1.17465 0.81396 0.76937 0.51668 0.83162 0.67022 0.95271 -0.00089 0.06450 0.17840 1.17428 0.81418 0.73261 0.59706 0.85878 0.90662 0.91329 0.07268 0.15918 0.18598 1.17443 0.81422 0.75113 0.59688 0.76964 0.92392 0.89154 0.10927 0.12693 0.15093 1.17443 0.81420 0.75130 0.60310 0.79596 0.82607 0.96368 0.09165 0.08286 0.20438 1.17441 0.81429 0.74292 0.60221 0.74735 0.95178 0.88078 0.06171 0.19840 0.13449 0.51746 0.27116 0.50878 0.28458 0.50891 0.25379 0.51350 0.25590 0.51444 0.27127 0.51354 0.25157 0.51397 0.27380 0.51490 0.30637 0.51472 0.24013 0.49140 0.17833 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.278789 -0.275169 -0.436773 0.028782 -0.414671 -0.308894 -0.307617 -0.308355 0.211376 0.206639 0.237302 0.230597 0.214292 0.234894 0.212229 0.178727 0.245156 0.330273 0.00000 -9.67188852e-01 4.05112500e-01 1.33314116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4583 1.0297 0.3389 2.6867 -46.8724 -51.2834 -47.2950 9.1784 4.8407 1.1210 1.6112 -2.7998 1.1886 9.1784 4.8407 1.1210 -53.7279 -2.4932 1.4159 8.1242 20.9045 5.9985 -4.5822 1.2514 -2.6765 -3.1486 -1267.3261 -230.7609 -113.7680 92.2835 22.2602 6.6118 -2.1397 -5.8522 -1.1753 -212.8184 -225.9149 -60.5445 -12.9297 -1.5046 -4.0506 0 -421.6444913 6.112E-9 6.323E-5 1.1978927,-2.0815934,0.8837006,6.823934,3.5989564,0.8334112 C01 [X(C5H10O3)] -0.9671889 0.4051125 0.1333141 @ 0.000174408 0.000078614 0.000039458 -0.000062701 0.000167454 -0.000020948 -0.000032604 0.000027754 -0.000035773 0.000092274 -0.000239185 0.000060628 -0.000053203 -0.000001821 0.000012966 -0.000210982 0.000018054 -0.000103494 0.000007402 -0.000089408 0.000027311 0.000033651 -0.000012346 -0.000015823 0.000002634 0.000023024 -0.000001124 0.000006806 -0.000003330 0.000006192 0.000015303 0.000012000 0.000001532 0.000005598 0.000010045 0.000009746 0.000020140 0.000024009 0.000011564 -0.000003285 -0.000003234 -0.000000366 -0.000003259 0.000020697 0.000006174 -0.000010303 -0.000011717 -0.000004706 -0.000000217 -0.000001418 -0.000004297 0.000018336 -0.000019190 0.000010960 108.0517 AuxInfo=1/0/N:5,8,6,7,4,3,1,2/E:(3,4)(7,8)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000231971 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.0517 0 1 AuxInfo=1/0/N:5,8,6,7,4,3,1,2/E:(3,4)(7,8)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19742.inp" -scrdir="/scratch/" chk=000231971-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 000231971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 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 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 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 (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| 0.000236 0.000058 0.121072 0.040048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.760751e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 397.3488951871 100 232 100 32 32 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 0 108.0517 AuxInfo=1/0/N:5,8,6,7,4,3,1,2/E:(3,4)(7,8)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.379567 0.000000 4.390902 4.940833 0.000000 1.487326 1.473801 3.851963 0.000000 2.501412 2.443272 2.497677 1.528056 0.000000 1.482028 2.354390 5.504315 2.383036 3.408297 0.000000 2.358404 1.481342 6.008930 2.365839 3.582079 1.538397 0.000000 3.067801 3.826334 1.470894 2.545592 1.540458 4.323268 4.809762 0.000000 2.082097 2.131628 4.181593 1.110156 2.207727 3.140687 2.954058 2.789464 0.000000 3.434723 2.622172 2.782965 2.145973 1.109335 4.204972 4.012503 2.187150 2.572890 0.000000 2.718519 2.694518 2.729767 2.158047 1.104533 3.262130 3.620426 2.177900 3.104344 1.788129 0.000000 2.091482 3.323596 6.332083 3.274830 4.384836 1.101374 2.229450 5.107142 3.826146 5.231165 4.276545 0.000000 2.139193 2.787123 5.385381 2.896848 3.474913 1.107357 2.200774 4.431487 3.859948 4.282583 2.974197 1.812606 0.000000 3.327653 2.087845 6.681366 3.272864 4.258079 2.232429 1.100961 5.614546 3.945662 4.562231 4.093529 2.832302 2.479367 0.000000 2.789392 2.138771 6.669732 2.839762 4.265662 2.200526 1.107959 5.354721 3.034593 4.649268 4.511285 2.476186 3.108817 1.814762 0.000000 3.450288 4.128509 2.135921 2.794168 2.192428 4.829703 5.152765 1.112513 2.578394 2.547875 3.103930 5.537500 5.152077 6.051867 5.495290 0.000000 2.756088 4.174301 2.049686 2.812276 2.181748 4.042678 4.857748 1.101257 3.128144 3.100500 2.517303 4.659322 4.126606 5.704804 5.389989 1.795353 0.000000 4.921830 5.027726 0.990859 4.105357 2.680648 5.980343 6.257957 2.022202 4.368787 2.548850 3.002807 6.889715 5.879531 6.869185 6.911590 2.426699 2.881578 0.000000 C5H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:5,8,6,7,4,3,1,2/E:(3,4)(7,8)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; 5.2342756 1.0069219 0.9172417 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= 2346 NPrTT= 11826 LenC2= 2264 LenP2D= 8303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.73D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -421.508493212266 -421.533723026571 -0.025229814305 -421.635854550648 -0.102131524077 -421.642190572524 -0.006336021876 -421.644463022437 -0.002272449913 -421.644488873519 -0.000025851081 -421.644496833161 -0.000007959643 -421.644497574326 -0.000000741164 -421.644494606175 0.000002968150 -421.644494642452 -0.000000036277 -421.644494666981 -0.000000024529 -421.644494680237 -0.000000013256 -421.644494680917 -0.000000000680 -421.644494680946 -0.000000000028 -421.644494680954 -0.000000000008 -421.644494681 15 4.197161260097e+02 -1.782769562600e+03 5.440600467218e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13739911. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13735458. 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= 5050 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= 3.82D-15 1.75D-09 XBig12= 5.86D+01 1.81D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.82D-15 1.75D-09 XBig12= 1.26D+01 6.32D-01. 54 vectors produced by pass 2 Test12= 3.82D-15 1.75D-09 XBig12= 2.56D-02 2.26D-02. 54 vectors produced by pass 3 Test12= 3.82D-15 1.75D-09 XBig12= 5.10D-06 2.73D-04. 26 vectors produced by pass 4 Test12= 3.82D-15 1.75D-09 XBig12= 2.50D-10 1.88D-06. 3 vectors produced by pass 5 Test12= 3.82D-15 1.75D-09 XBig12= 2.01D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 245 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.205 3.326 57.212 -1.892 -0.505 52.749 104.113 4.480 96.532 -3.024 0.696 84.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.700S 2017-12-20T19:53:52.000+01:00 -18.77778 -18.77417 -18.75538 -10.00001 -9.95848 -9.95730 -9.94118 -9.90038 -0.98763 -0.92107 -0.90069 -0.72906 -0.67187 -0.58822 -0.57472 -0.53439 -0.46747 -0.45608 -0.43835 -0.41657 -0.40970 -0.38276 -0.37028 -0.36511 -0.34076 -0.32386 -0.30200 -0.28244 -0.27132 -0.22873 -0.21918 -0.20748 0.03725 0.04109 0.04736 0.08892 0.09488 0.10002 0.12095 0.12556 0.13678 0.15044 0.15359 0.17386 0.17694 0.18222 0.20590 0.21012 0.23363 0.23656 0.25059 0.26937 0.27796 0.30680 0.31240 0.31817 0.32969 0.35278 0.36833 0.37650 0.40261 0.41297 0.44577 0.46690 0.48392 0.61875 0.66930 0.74678 0.78053 0.80921 0.81978 0.83044 0.85226 0.88096 0.89304 0.91802 0.94648 0.98508 1.00091 1.01571 1.02731 1.06222 1.09588 1.11245 1.13849 1.18003 1.20597 1.27189 1.32214 1.63187 1.65885 1.78267 22.41038 22.47389 22.55340 22.56992 22.64071 41.48242 41.50666 41.54349 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 C C C C C H H H H H H H H H H -0.278747 -0.275143 -0.436769 0.028701 -0.414698 -0.308961 -0.307596 -0.308356 0.211396 0.206654 0.237319 0.230616 0.214312 0.234893 0.212220 0.178730 0.245157 0.330272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O C C C C C -0.278747 -0.275143 -0.106497 0.240097 0.029275 0.135967 0.139517 0.115531 0.00000 9.55682394e-01 -4.33749764e-01 1.25897946e-01 7.72046466e+01 3.32630376e+00 5.72123371e+01 -1.89184585e+00 -5.04924852e-01 5.27489062e+01 -19.3310 0.0004 0.0010 0.0012 7.5461 11.8786 33.5896 86.3500 100.1752 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 30.7250 86.3358 100.1676 154.1942 252.8256 304.2847 338.3805 377.7682 505.0172 610.8644 665.8883 751.9322 831.7340 857.3594 878.2191 925.3473 967.9563 974.6165 997.0753 1052.7088 1073.6970 1096.4668 1118.4454 1152.8433 1161.5794 1195.6186 1245.3015 1268.8305 1285.7231 1323.3211 1324.4147 1340.4532 1364.5713 1386.1628 1450.2967 1469.0185 1474.2106 1483.2905 2947.0195 2974.2256 2987.6221 2989.7094 2994.8002 3067.8422 3094.9151 3099.2362 3104.9015 3557.0443 3.5465 3.3581 2.2183 3.4853 2.2659 1.6872 2.0853 3.7883 3.0014 2.3338 6.3434 2.2097 1.5947 2.3140 5.3029 2.7539 3.2701 3.0657 3.2913 3.1792 2.1543 1.8986 2.2678 1.3064 1.1802 1.2624 1.1956 1.2467 1.1638 1.2649 1.2413 1.2595 1.4046 1.2871 1.0860 1.0910 1.0965 1.0803 1.0709 1.0857 1.0699 1.0633 1.0617 1.0958 1.0989 1.0960 1.1032 1.0662 0.0020 0.0147 0.0131 0.0488 0.0853 0.0920 0.1407 0.3185 0.4510 0.5131 1.6572 0.7361 0.6500 1.0022 2.4097 1.3894 1.8052 1.7157 1.9278 2.0758 1.4632 1.3449 1.6714 1.0230 0.9382 1.0632 1.0924 1.1825 1.1335 1.3050 1.2828 1.3334 1.5410 1.4571 1.3458 1.3872 1.4041 1.4004 5.4799 5.6585 5.6264 5.5999 5.6105 6.0766 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