Gaussian 09 GINC-KIMIK2109 CBGUSER 000138260 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:6,7,8,5,3,4,1,2/E:(2,3)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12229.inp" -scrdir="/scratch/" chk=000138260.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 4 7 4 8 4 5 9 10 11 6 12 13 14 15 16 17 18 19 20 21 22 1.4339 1.4214 1.4317 1.4213 1.5345 1.5299 1.0952 1.098 1.0971 1.5207 1.096 1.0953 1.0946 1.0947 1.0946 1.0935 1.0941 1.0939 1.094 1.0944 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 4 4 4 4 5 5 9 1 1 1 2 2 3 3 3 3 6 6 12 5 5 5 14 14 15 1 1 1 17 17 18 2 2 2 20 20 21 1 2 3 3 3 3 3 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 7 8 5 9 10 9 10 10 2 3 11 3 11 11 6 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 112.3067 112.8893 112.4714 111.4737 108.1806 109.9123 108.1348 106.4122 110.7393 107.7736 109.0828 108.6621 110.2306 110.3198 111.4176 110.2846 110.7579 108.598 108.6111 107.0389 110.2687 110.9834 111.0276 108.0612 108.0605 108.3321 108.2135 110.6359 110.821 108.5373 108.3046 110.2448 107.7094 111.4945 111.3102 108.0871 107.2506 110.7905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 4 4 4 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 7 7 7 4 4 4 8 8 8 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 2 3 11 17 18 19 1 3 11 20 21 22 1 2 11 1 2 11 1 2 11 6 12 13 6 12 13 6 12 13 14 15 16 14 15 16 14 15 16 62.1573 -179.1124 -59.3262 176.1423 57.3555 -65.2465 179.1036 60.9129 -60.0913 163.1651 44.7395 -79.5307 -61.5905 58.4603 179.4096 174.4387 -65.5105 55.4388 57.7742 177.825 -61.2257 178.753 58.0751 -60.2303 -56.4148 -177.0927 64.6019 59.3616 -61.3163 -179.6217 -179.8123 60.478 -60.0749 -58.1502 -177.8599 61.5872 57.9245 -61.7852 177.6619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 14406 LenC2= 2860 LenP2D= 10189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.93D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00364 0.00386 0.00504 0.01180 0.01278 0.01390 0.03519 0.03630 0.04797 0.04896 0.05340 0.05561 0.05572 0.06366 0.08335 0.08720 0.10000 0.10115 0.10258 0.10592 0.10697 0.12151 0.12370 0.14568 0.15975 0.16000 0.16001 0.16009 0.16027 0.16048 0.16107 0.16289 0.19965 0.20284 0.21891 0.21969 0.23324 0.25356 0.29171 0.29692 0.30642 0.33934 0.33977 0.33991 0.34149 0.34201 0.34234 0.34282 0.34291 0.34308 0.34324 0.34357 0.34403 0.34444 0.35283 0.37870 0.40681 0.42341 0.42745 RFO step: Lambda=-6.44452755D-08. 1 2 0.00079198 0.00000053 0.00000051 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.71171 2.77619 2.79976 2.76172 2.90024 2.91844 2.09622 2.09361 2.12079 2.91636 2.08847 2.09090 2.08927 2.09236 2.09180 2.08020 2.09974 2.08617 2.08177 2.10126 2.09709 1.98334 1.97767 1.98442 1.89064 1.88339 1.91725 1.91994 1.86397 1.87788 1.88421 1.92777 1.96203 1.87222 1.93914 1.95698 1.89806 1.90019 1.92376 1.92409 1.85784 1.94024 1.94286 1.94154 1.87905 1.87910 1.87806 1.84576 1.93535 1.93285 1.91271 1.92686 1.90964 1.85264 1.94787 1.95669 1.90711 1.90105 1.89726 1.09462 -3.06704 -0.94370 3.08288 1.01082 -1.11266 -2.76729 1.44366 -0.69300 3.01822 0.94198 -1.19119 -1.04166 1.02686 3.12524 3.10499 -1.10967 0.98871 1.09304 -3.12162 -1.02324 -3.10585 1.04546 -0.97207 -0.98406 -3.11594 1.14972 1.06294 -1.06893 -3.08646 -3.13560 1.05279 -1.04163 -1.01843 -3.11323 1.07554 1.02746 -1.06733 3.12143 0.00009 0.00001 -0.00009 0.00005 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00024 -0.00031 -0.00016 -0.00006 -0.00001 0.00005 -0.00006 0.00009 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00003 -0.00002 0.00007 0.00005 0.00006 0.00002 0.00002 -0.00004 -0.00012 0.00008 0.00001 0.00005 0.00006 -0.00012 0.00005 -0.00001 0.00012 -0.00009 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00007 -0.00002 0.00004 0.00003 0.00002 0.00006 0.00003 0.00013 -0.00005 -0.00004 -0.00013 0.00011 0.00002 0.00010 -0.00001 -0.00003 -0.00019 -0.00009 -0.00013 -0.00029 0.00064 0.00064 0.00070 0.00036 0.00047 0.00051 0.00010 0.00004 0.00019 0.00004 0.00003 0.00012 -0.00004 -0.00005 0.00003 -0.00002 -0.00003 0.00006 -0.00016 -0.00016 -0.00017 -0.00014 -0.00014 -0.00016 -0.00002 -0.00002 -0.00003 0.00030 0.00029 0.00033 0.00029 0.00028 0.00032 0.00032 0.00031 0.00035 0.00016 0.00009 -0.00015 0.00014 0.00005 -0.00002 0.00002 0.00006 0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00010 -0.00001 -0.00001 -0.00002 -0.00006 0.00011 -0.00002 0.00016 -0.00005 -0.00018 0.00018 -0.00001 -0.00009 0.00001 -0.00004 -0.00007 0.00009 0.00007 -0.00007 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00014 0.00006 -0.00005 0.00004 0.00007 0.00002 0.00000 -0.00006 -0.00015 0.00010 0.00018 -0.00006 0.00027 0.00054 0.00028 0.00107 0.00107 0.00104 0.00028 0.00014 0.00015 0.00014 0.00005 0.00028 0.00002 0.00028 0.00033 0.00010 0.00037 0.00041 0.00014 0.00040 0.00045 0.00024 0.00014 0.00028 0.00017 0.00008 0.00022 0.00018 0.00009 0.00023 0.00009 0.00007 0.00007 0.00011 0.00009 0.00010 0.00013 0.00010 0.00011 0.00034 -0.00016 -0.00046 -0.00002 -0.00001 -0.00002 0.00007 0.00001 0.00009 -0.00003 0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00009 0.00005 -0.00002 0.00007 0.00005 0.00001 0.00012 0.00001 -0.00006 -0.00014 0.00003 0.00013 0.00004 0.00022 -0.00018 -0.00013 0.00017 0.00012 -0.00018 -0.00001 -0.00004 -0.00007 0.00010 0.00007 -0.00005 0.00001 -0.00003 -0.00003 0.00004 0.00002 0.00000 -0.00008 0.00009 0.00009 -0.00001 0.00003 -0.00012 0.00010 -0.00004 -0.00005 0.00009 0.00015 -0.00024 0.00018 0.00041 -0.00001 0.00170 0.00172 0.00174 0.00064 0.00062 0.00066 0.00024 0.00009 0.00047 0.00006 0.00031 0.00045 0.00006 0.00031 0.00045 0.00012 0.00037 0.00051 0.00008 -0.00001 0.00011 0.00003 -0.00006 0.00006 0.00017 0.00007 0.00019 0.00039 0.00036 0.00040 0.00041 0.00037 0.00042 0.00045 0.00041 0.00046 2.71205 2.77604 2.79929 2.76170 2.90023 2.91842 2.09629 2.09362 2.12087 2.91633 2.08851 2.09092 2.08926 2.09238 2.09182 2.08019 2.09982 2.08622 2.08175 2.10134 2.09715 1.98335 1.97779 1.98443 1.89059 1.88325 1.91728 1.92007 1.86401 1.87810 1.88403 1.92764 1.96220 1.87234 1.93896 1.95697 1.89802 1.90012 1.92386 1.92416 1.85779 1.94025 1.94283 1.94150 1.87908 1.87912 1.87806 1.84568 1.93544 1.93293 1.91270 1.92689 1.90952 1.85274 1.94783 1.95664 1.90720 1.90121 1.89702 1.09480 -3.06663 -0.94371 3.08458 1.01253 -1.11092 -2.76665 1.44427 -0.69234 3.01847 0.94207 -1.19072 -1.04160 1.02717 3.12569 3.10505 -1.10936 0.98916 1.09316 -3.12125 -1.02273 -3.10577 1.04544 -0.97196 -0.98403 -3.11600 1.14978 1.06311 -1.06886 -3.08627 -3.13521 1.05315 -1.04123 -1.01803 -3.11286 1.07595 1.02791 -1.06692 3.12189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000017 0.003317 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.092109e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 4 7 4 8 4 5 9 10 11 6 12 13 14 15 16 17 18 19 20 21 22 1.435 1.4691 1.4816 1.4614 1.5347 1.5444 1.1093 1.1079 1.1223 1.5433 1.1052 1.1065 1.1056 1.1072 1.1069 1.1008 1.1111 1.104 1.1016 1.1119 1.1097 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 4 4 4 4 5 5 9 1 1 1 2 2 3 3 3 3 6 6 12 5 5 5 14 14 15 1 1 1 17 17 18 2 2 2 20 20 21 1 2 3 3 3 3 3 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 7 8 5 9 10 9 10 10 2 3 11 3 11 11 6 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 113.637 113.3122 113.6988 108.3258 107.9103 109.8505 110.0046 106.7977 107.5946 107.9573 110.4533 112.4163 107.2704 111.1047 112.1266 108.7507 108.8728 110.2231 110.2424 106.4463 111.1675 111.3177 111.2418 107.6614 107.6643 107.6048 105.754 110.8876 110.744 109.59 110.4009 109.4141 106.1484 111.6047 112.1099 109.2694 108.9223 108.7052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 8 8 8 4 4 4 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 12 12 12 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 4 4 4 7 7 7 4 4 4 8 8 8 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 2 3 11 17 18 19 1 3 11 20 21 22 1 2 11 1 2 11 1 2 11 6 12 13 6 12 13 6 12 13 14 15 16 14 15 16 14 15 62.7173 -175.7282 -54.0699 176.6358 57.9155 -63.7508 -158.5543 82.7154 -39.7059 172.9315 53.9717 -68.2501 -59.6825 58.8347 179.0632 177.9031 -63.5796 56.6488 62.6269 -178.8559 -58.6274 -177.9522 59.9003 -55.6954 -56.3825 -178.53 65.8742 60.902 -61.2454 -176.8412 -179.6566 60.3204 -59.681 -58.3519 -178.3748 61.6237 58.8693 -61.1536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:6,7,8,5,3,4,1,2/E:(2,3)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357865 0.000000 2.398710 2.410431 0.000000 1.433866 1.431670 1.534464 0.000000 2.926456 2.911198 1.529918 2.547517 0.000000 4.305130 4.319226 2.520408 3.894474 1.520733 0.000000 1.421373 2.833618 3.697194 2.371376 4.246885 5.684083 0.000000 3.638019 1.421307 2.846978 2.377542 3.457350 4.569480 4.149636 0.000000 3.362232 2.731525 1.095174 2.187318 2.163645 2.737631 4.536522 2.584077 0.000000 2.606076 3.348009 1.098033 2.147480 2.142913 2.734548 3.939143 3.849613 1.756310 0.000000 2.070814 2.083187 2.174277 1.097124 3.495318 4.689992 2.617562 2.649140 2.504613 2.492454 0.000000 2.587946 3.261878 2.168953 2.785251 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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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13232 0.85941 0.94230 0.89809 1.03705 1.09523 1.31065 0.21111 0.33081 0.44119 1.13227 0.85948 0.93849 0.88559 1.32081 0.96922 1.16576 0.46317 0.14001 0.36678 1.17425 0.81415 0.72754 0.62136 0.86095 0.92720 0.89855 0.04240 0.19512 0.16576 1.17452 0.81402 0.75909 0.52264 0.93689 0.71953 0.83770 0.07533 0.02186 0.12515 1.17423 0.81431 0.72527 0.58695 0.86238 0.93672 0.88233 0.03470 0.21386 0.12280 1.17422 0.81434 0.72624 0.67083 0.88257 0.91949 0.92045 0.13653 0.22022 0.22802 1.17428 0.81431 0.74983 0.64764 0.72511 0.98128 0.96395 0.06241 0.21462 0.18714 1.17428 0.81435 0.74907 0.65157 0.94892 0.77213 0.94828 0.18497 0.08539 0.20428 0.51914 0.27557 0.51457 0.26838 0.52601 0.28072 0.51556 0.24548 0.51826 0.27357 0.51584 0.26382 0.51646 0.28251 0.51582 0.27364 0.51820 0.25341 0.52032 0.28643 0.51606 0.24370 0.51778 0.24554 0.51901 0.27755 0.52043 0.26225 -0.3844 -1.5804 1.3704 2.1269 -48.1354 -48.3512 -51.0916 -1.5606 -0.9930 -1.4065 1.0573 0.8416 -1.8989 -1.5606 -0.9930 -1.4065 -27.3792 -9.7490 -1.2219 -5.7193 8.3360 -2.2308 -3.8310 1.5249 -2.5286 2.2877 -1046.7952 -470.4070 -151.0030 -26.3235 -0.2194 1.9482 7.1098 -1.9063 4.4857 -245.2427 -192.7779 -105.9049 -4.1738 6.8066 2.4826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:6,7,8,5,3,4,1,2/E:(2,3)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353614 0.000000 2.402615 2.506918 0.000000 1.434975 1.481567 1.534740 0.000000 2.943347 3.044957 1.544370 2.577948 0.000000 4.372141 4.456854 2.561678 3.944062 1.543273 0.000000 1.469098 2.858901 3.754674 2.430609 4.339849 5.813839 0.000000 3.648041 1.461437 3.213758 2.458572 3.967138 5.131524 4.020267 0.000000 3.354873 2.774227 1.109272 2.157887 2.186094 2.782514 4.571449 2.951493 0.000000 2.650270 3.439472 1.107892 2.151429 2.187042 2.820168 4.001614 4.138168 1.779951 0.000000 2.108117 2.107558 2.203474 1.122272 3.550795 4.761769 2.663456 2.542366 2.495192 2.500931 0.000000 2.602584 3.396168 2.168823 2.815617 1.105173 2.186837 3.956261 4.585104 3.090052 2.514549 3.843276 0.000000 3.268805 2.666215 2.171360 2.785432 1.106458 2.188048 4.474406 3.518861 2.546638 3.092048 3.814924 1.771458 0.000000 5.025347 5.108697 3.525780 4.768332 2.199149 1.105595 6.419463 5.859050 3.804759 3.829843 5.686496 2.533741 2.537935 0.000000 4.986834 4.628136 2.835048 4.258165 2.202282 1.107229 6.396205 4.988931 2.600998 3.200468 4.944142 3.113947 2.555556 1.786361 0.000000 4.571440 5.085050 2.828724 4.274368 2.201100 1.106933 6.039290 5.793775 3.134326 2.635624 4.961349 2.556331 3.114393 1.786155 1.786796 0.000000 2.061104 3.835824 4.459972 3.335016 4.841465 6.255285 1.100795 5.081581 5.394404 4.559604 3.638947 4.225013 5.056660 6.757219 6.974673 6.390140 0.000000 2.134679 3.274089 4.084577 2.704174 4.984361 6.396421 1.111132 4.127532 4.759534 4.196612 2.451239 4.737197 5.193770 7.125670 6.878960 6.534388 1.807364 0.000000 2.127400 2.555574 4.152666 2.743154 4.589921 6.126368 1.103954 3.657636 4.852048 4.645005 3.068340 4.296104 4.452320 6.653839 6.636675 6.529898 1.810438 1.807977 0.000000 4.370826 2.060322 4.164108 3.372033 4.664966 5.832878 4.542864 1.101627 3.929071 5.149094 3.543456 5.234715 4.000657 6.426083 5.674392 6.607758 5.562286 4.731025 3.928247 0.000000 3.867381 2.137496 3.640620 2.702414 4.693707 5.851461 4.017005 1.111941 3.357731 4.360500 2.301372 5.256498 4.432131 6.681216 5.706215 6.369000 5.117519 3.820107 3.761707 1.805127 0.000000 4.167645 2.141997 3.022837 2.819573 3.737410 4.625107 4.827022 1.109734 2.417207 3.960479 2.944908 4.572572 3.315819 5.386611 4.272710 5.312261 5.860263 4.948632 4.596367 1.799438 1.805376 0.000000 2.4782053 1.2450668 0.9239002 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 14406 LenC2= 2851 LenP2D= 10096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.25D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -386.736799934110 -386.795371102384 -0.058571168274 -386.933221989370 -0.137850886987 -386.936935036014 -0.003713046644 -386.939394049124 -0.002459013110 -386.939428971606 -0.000034922482 -386.939431665704 -0.000002694098 -386.939524866390 -0.000093200686 -386.939524885748 -0.000000019358 -386.939524951610 -0.000000065863 -386.939524963310 -0.000000011700 -386.939524963487 -0.000000000177 -386.939524963495 -0.000000000008 -386.939524963 13 3.855585465386e+02 -1.745530455994e+03 5.522569877305e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18347950. IVT= 55098 IEndB= 55098 NGot= 2818572288 MDV= 2801191750 LenX= 2801191750 LenY= 2801179645 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51223017e-01 -6.21790013e-01 5.39165993e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023505671 -0.001794787 0.000434692 -0.022233384 0.005822680 -0.022845912 -0.002468370 0.015867482 0.000749157 0.027452525 0.013728330 0.007325936 0.002030396 0.000622662 -0.001489428 0.004056118 0.000533604 -0.000980263 -0.018057827 0.004073824 -0.008661260 -0.001714978 -0.016388552 -0.004583327 -0.000307094 -0.006584952 0.003052637 -0.000219107 0.004248643 0.005370629 -0.009581944 -0.006599608 0.011350501 -0.005981262 0.003173789 -0.001748326 -0.004177375 -0.004773391 -0.004946491 0.005519983 0.001558516 -0.004892671 0.004625812 -0.005885189 0.003587040 0.002554809 0.005194726 0.005192964 0.000923190 0.006418737 -0.000597348 -0.008403579 -0.004239036 0.007729467 -0.004034378 -0.006253744 -0.003981122 -0.003913530 -0.003111092 -0.004244457 -0.000102289 -0.003469185 0.011110801 0.010526614 -0.002143458 0.003066780 0.027452525 0.008549317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.949490960485 -386.949501649690 -0.000010689205 -386.949501004191 0.000000645499 -386.949501929485 -0.000000925294 -386.949501932578 -0.000000003093 -386.949501934577 -0.000000001999 -386.949501934679 -0.000000000102 -386.949501934682 -0.000000000003 -386.949501935 8 3.850092602927e+02 -1.726233798619e+03 5.430531790391e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18346065. IVT= 55098 IEndB= 55098 NGot= 2818572288 MDV= 2801191750 LenX= 2801191750 LenY= 2801179645 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= 5886 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 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 -18.761954 -18.757954 -9.989202 -9.937328 -9.928322 -9.888460 -9.876009 -9.872859 -0.958259 -0.903519 -0.709738 -0.657434 -0.614852 -0.603469 -0.543539 -0.500696 -0.446351 -0.440806 -0.414578 -0.395891 -0.380545 -0.373504 -0.367916 -0.353128 -0.341041 -0.325590 -0.294552 -0.287220 -0.277931 -0.261343 -0.258790 -0.213275 -0.203182 0.052130 0.069066 0.094200 0.095156 0.107056 0.118493 0.135524 0.146477 0.151686 0.156811 0.162292 0.174125 0.178058 0.184096 0.188052 0.189128 0.197698 0.220430 0.234030 0.237195 0.243928 0.248794 0.262654 0.275086 0.289031 0.298495 0.307796 0.315237 0.332300 0.343463 0.362794 0.371200 0.401250 0.436234 0.439461 0.450450 0.480233 0.514258 0.577741 0.682460 0.718588 0.767330 0.803970 0.860764 0.876183 0.895705 0.910638 0.945990 0.955165 0.985532 1.014664 1.044693 1.049185 1.062677 1.075548 1.093760 1.105057 1.108424 1.130086 1.164485 1.183836 1.224888 1.280326 1.292231 1.414061 1.651908 1.802251 22.446598 22.521690 22.542639 22.584663 22.650494 22.680932 41.517479 41.567211 29.117422 29.117997 15.961672 15.959046 15.958576 15.956577 15.958811 15.957815 2.388969 2.639344 1.444871 1.528984 1.592442 1.540661 1.487400 1.471589 1.505808 1.356602 1.221418 0.998349 1.069464 1.172115 1.297367 1.088212 1.225586 1.148628 1.387170 1.402205 1.353985 1.811542 1.942764 2.239310 2.201933 1.723601 1.942519 1.319329 1.147375 1.190928 1.394375 1.157409 1.435847 1.326856 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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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13238 0.85937 0.94505 0.90955 1.00591 1.11024 1.30224 0.21630 0.34509 0.44834 1.13241 0.85936 0.94554 0.90918 1.34314 0.93721 1.12569 0.49403 0.15321 0.37769 1.17429 0.81417 0.72814 0.61912 0.85528 0.91568 0.89553 0.03701 0.19552 0.16044 1.17462 0.81399 0.75948 0.54513 0.92167 0.71632 0.82114 0.07938 0.00672 0.11320 1.17428 0.81433 0.72419 0.60346 0.85272 0.93145 0.87567 0.03802 0.19751 0.12699 1.17427 0.81437 0.72467 0.68567 0.87281 0.91230 0.91332 0.14290 0.22416 0.22876 1.17437 0.81432 0.74885 0.66534 0.69959 0.97462 0.95542 0.06548 0.21402 0.19067 1.17436 0.81437 0.74774 0.66271 0.95481 0.74425 0.93239 0.19920 0.07874 0.20227 0.51251 0.30006 0.51021 0.27967 0.51606 0.31128 0.51197 0.25988 0.51196 0.27462 0.51124 0.27118 0.51133 0.28670 0.51106 0.28162 0.51447 0.25645 0.51278 0.29500 0.51048 0.24742 0.51346 0.25049 0.51204 0.29029 0.51373 0.27793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C H H H H H H H H H H H H H H -0.274462 -0.277469 -0.395188 0.048352 -0.338622 -0.693221 -0.502666 -0.510840 0.187432 0.210123 0.172660 0.228151 0.213424 0.217583 0.201965 0.207318 0.229081 0.192220 0.242101 0.236048 0.197669 0.208342 0.00000 -3.46857410e-01 -6.31528746e-01 6.38384386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8816 -1.6052 1.6226 2.4468 -46.9638 -48.0208 -51.4712 -0.4595 -0.7282 -1.4227 1.8548 0.7978 -2.6526 -0.4595 -0.7282 -1.4227 -33.3867 -10.8207 0.9203 -9.2974 6.2765 -1.3407 -5.3929 1.9447 -1.4934 1.6424 -1113.5405 -501.8885 -152.5233 -73.1871 1.8028 -44.6205 11.8027 0.4222 9.9022 -260.9458 -205.0044 -111.6821 -3.7412 8.6888 -13.1535 0 -386.9495019 5.724E-9 3.552E-5 1.3790094,0.5931322,-1.9721416,-0.3416379,-0.5413986,-1.0577176 C01 [X(C6H14O2)] -0.3468574 -0.6315287 0.6383844 @ -0.000012534 0.000106942 -0.000002791 0.000015622 0.000102790 0.000069358 0.000000102 0.000034652 -0.000012552 0.000024194 -0.000162041 -0.000105520 0.000045761 -0.000001822 0.000015062 -0.000016246 -0.000000692 -0.000013312 -0.000016020 0.000012651 -0.000027683 -0.000007884 -0.000078227 -0.000037790 0.000004074 -0.000015430 0.000009766 -0.000019045 0.000000869 0.000006294 -0.000003425 0.000003090 0.000022639 -0.000013254 0.000001893 -0.000012119 -0.000013863 -0.000005455 -0.000001340 -0.000001214 -0.000002012 0.000003448 -0.000000469 -0.000005089 0.000005645 -0.000001317 0.000002630 0.000003649 0.000018796 -0.000004381 -0.000007242 -0.000008787 -0.000001445 0.000009788 0.000000493 -0.000020198 0.000005885 -0.000002360 0.000009835 0.000010874 0.000003281 0.000007648 0.000028579 0.000004095 0.000013791 0.000029361 104.063 AuxInfo=1/0/N:6,7,8,5,3,4,1,2/E:(2,3)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000138260 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:6,7,8,5,3,4,1,2/E:(2,3)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30943.inp" -scrdir="/scratch/" chk=000138260-Freq.chk nprocshared=8 mem=21GB #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 000138260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000050 0.062760 0.021138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.375138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 411.2218302754 108 248 108 33 33 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:6,7,8,5,3,4,1,2/E:(2,3)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353614 0.000000 2.402615 2.506918 0.000000 1.434974 1.481568 1.534741 0.000000 2.943347 3.044958 1.544371 2.577948 0.000000 4.372141 4.456854 2.561677 3.944062 1.543272 0.000000 1.469098 2.858902 3.754675 2.430609 4.339850 5.813839 0.000000 3.648041 1.461437 3.213758 2.458572 3.967139 5.131524 4.020267 0.000000 3.354873 2.774228 1.109272 2.157888 2.186095 2.782513 4.571450 2.951493 0.000000 2.650270 3.439472 1.107892 2.151429 2.187042 2.820168 4.001614 4.138169 1.779952 0.000000 2.108116 2.107558 2.203475 1.122271 3.550795 4.761769 2.663456 2.542366 2.495193 2.500932 0.000000 2.602583 3.396169 2.168823 2.815617 1.105173 2.186837 3.956261 4.585104 3.090053 2.514549 3.843276 0.000000 3.268805 2.666215 2.171360 2.785433 1.106458 2.188046 4.474407 3.518861 2.546638 3.092048 3.814924 1.771458 0.000000 5.025347 5.108697 3.525780 4.768332 2.199149 1.105595 6.419464 5.859050 3.804759 3.829843 5.686497 2.533742 2.537934 0.000000 4.986833 4.628136 2.835047 4.258164 2.202282 1.107229 6.396205 4.988931 2.600997 3.200467 4.944142 3.113947 2.555555 1.786362 0.000000 4.571439 5.085051 2.828724 4.274368 2.201100 1.106933 6.039290 5.793775 3.134326 2.635624 4.961350 2.556331 3.114393 1.786155 1.786796 0.000000 2.061104 3.835824 4.459973 3.335016 4.841466 6.255285 1.100796 5.081581 5.394405 4.559605 3.638947 4.225013 5.056661 6.757219 6.974673 6.390140 0.000000 2.134679 3.274089 4.084578 2.704174 4.984361 6.396421 1.111132 4.127531 4.759535 4.196613 2.451238 4.737197 5.193770 7.125671 6.878959 6.534388 1.807365 0.000000 2.127400 2.555574 4.152666 2.743154 4.589922 6.126368 1.103954 3.657636 4.852048 4.645005 3.068339 4.296104 4.452321 6.653840 6.636675 6.529898 1.810438 1.807976 0.000000 4.370826 2.060322 4.164108 3.372033 4.664967 5.832877 4.542864 1.101627 3.929071 5.149094 3.543456 5.234715 4.000657 6.426083 5.674392 6.607758 5.562286 4.731026 3.928248 0.000000 3.867380 2.137496 3.640620 2.702414 4.693707 5.851460 4.017005 1.111941 3.357731 4.360501 2.301372 5.256498 4.432131 6.681216 5.706215 6.369000 5.117519 3.820107 3.761707 1.805128 0.000000 4.167644 2.141997 3.022837 2.819572 3.737410 4.625106 4.827023 1.109734 2.417207 3.960479 2.944908 4.572572 3.315819 5.386611 4.272709 5.312261 5.860264 4.948632 4.596368 1.799439 1.805376 0.000000 C6H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:6,7,8,5,3,4,1,2/E:(2,3)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.4782050 1.2450667 0.9239001 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= 14406 LenC2= 2851 LenP2D= 10096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.25D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -386.757780685940 -386.809538817658 -0.051758131718 -386.941100942840 -0.131562125181 -386.946629538305 -0.005528595466 -386.949424111512 -0.002794573207 -386.949468232482 -0.000044120969 -386.949471303030 -0.000003070549 -386.949472195792 -0.000000892762 -386.949475052906 -0.000002857114 -386.949475137308 -0.000000084402 -386.949475131300 0.000000006008 -386.949475143756 -0.000000012457 -386.949475144053 -0.000000000297 -386.949475144065 -0.000000000011 -386.949475144069 -0.000000000005 -386.949475144 15 3.850093864221e+02 -1.726233809765e+03 5.430531179232e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18346249. IVT= 55282 IEndB= 55282 NGot= 2818572288 MDV= 2801191566 LenX= 2801191566 LenY= 2801179461 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18345768. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.59D-15 1.45D-09 XBig12= 6.31D+01 1.60D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.59D-15 1.45D-09 XBig12= 6.48D+00 4.20D-01. 66 vectors produced by pass 2 Test12= 3.59D-15 1.45D-09 XBig12= 2.04D-02 1.80D-02. 66 vectors produced by pass 3 Test12= 3.59D-15 1.45D-09 XBig12= 2.04D-06 1.56D-04. 21 vectors produced by pass 4 Test12= 3.59D-15 1.45D-09 XBig12= 6.80D-11 8.73D-07. 3 vectors produced by pass 5 Test12= 3.59D-15 1.45D-09 XBig12= 1.24D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 288 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.947 -1.093 76.022 -0.502 0.199 63.079 105.747 -0.204 116.739 -1.838 0.316 102.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT360.900S 2017-07-12T16:46:32.000+02:00 -18.76197 -18.75796 -9.98920 -9.93733 -9.92833 -9.88845 -9.87600 -9.87286 -0.95826 -0.90352 -0.70973 -0.65743 -0.61485 -0.60347 -0.54354 -0.50070 -0.44635 -0.44081 -0.41458 -0.39589 -0.38055 -0.37350 -0.36792 -0.35313 -0.34104 -0.32559 -0.29455 -0.28722 -0.27793 -0.26134 -0.25879 -0.21328 -0.20318 0.05212 0.06907 0.09420 0.09516 0.10705 0.11849 0.13553 0.14647 0.15168 0.15682 0.16230 0.17411 0.17804 0.18410 0.18806 0.18913 0.19769 0.22042 0.23402 0.23719 0.24393 0.24879 0.26266 0.27507 0.28904 0.29850 0.30780 0.31523 0.33230 0.34347 0.36281 0.37120 0.40125 0.43625 0.43946 0.45044 0.48025 0.51426 0.57770 0.68247 0.71858 0.76735 0.80397 0.86076 0.87619 0.89570 0.91064 0.94600 0.95515 0.98554 1.01467 1.04469 1.04918 1.06267 1.07555 1.09376 1.10505 1.10842 1.13009 1.16449 1.18384 1.22489 1.28033 1.29221 1.41407 1.65190 1.80226 22.44660 22.52169 22.54264 22.58467 22.65051 22.68095 41.51747 41.56720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C H H H H H H H H H H H H H H -0.274434 -0.277458 -0.395034 0.048347 -0.338566 -0.693268 -0.502650 -0.510871 0.187371 0.210073 0.172634 0.228128 0.213381 0.217587 0.201971 0.207326 0.229076 0.192232 0.242106 0.236051 0.197661 0.208338 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.274434 -0.277458 0.002409 0.220981 0.102942 -0.066384 0.160765 0.131178 0.00000 4.49658402e-01 5.85661398e-01 6.17571251e-01 8.09473522e+01 -1.09294603e+00 7.60221687e+01 -5.02476320e-01 1.99305771e-01 6.30793172e+01 -8.1174 -0.0005 0.0003 0.0006 3.2821 15.0531 51.4681 67.8364 97.5821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.4565 67.7893 97.5555 106.6901 148.9856 168.4062 209.9411 234.5618 275.5636 284.8991 320.5279 386.8082 504.6046 656.0940 740.3949 794.1129 825.4647 899.3896 927.2908 1003.3742 1013.1705 1051.1552 1084.1913 1109.5872 1113.1170 1118.2810 1132.0837 1151.5427 1171.1321 1229.9915 1287.2953 1289.7723 1330.5865 1340.5761 1365.5647 1389.4038 1426.4581 1434.8046 1450.5447 1452.5849 1464.0229 1475.3067 1477.8124 1479.0564 1480.7904 1488.9000 2842.5639 2925.3503 2945.1672 2967.4174 2979.5724 3001.5172 3004.0332 3028.1394 3046.3495 3056.7332 3069.6232 3077.4779 3098.7066 3117.7362 2.6210 1.8579 2.2048 2.3130 1.3896 1.2273 1.8669 1.1907 2.9059 3.0193 3.0583 2.8610 4.6435 4.3561 1.2164 2.4626 2.0803 1.6181 2.0839 3.9994 5.4196 3.1111 1.9159 1.3075 1.3040 1.5706 1.9739 1.4967 1.8845 1.3042 1.1103 1.4889 1.4374 1.1702 1.5017 1.2162 1.1498 1.1388 1.0714 1.0527 1.0704 1.0492 1.0451 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