Gaussian 09 GINC-KIMIK2033 CBGUSER 000033335 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.0731 0 1 AuxInfo=1/0/N:9,8,10,5,6,4,7,3,1,2/CRV:1.3,2.3,3.3,7.3/rA:18OOOCCCC3C3C3C3HHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s3s9;s4;s5;s5;s6;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15039.inp" -scrdir="/scratch/" chk=000033335.chk nprocshared=4 mem=7GB #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 000033335 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 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 R19 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 4 5 6 7 7 10 5 6 11 12 13 14 15 8 9 16 10 17 18 1.4203 1.4334 1.445 1.322 1.3588 1.3589 1.4847 1.5139 1.0794 1.0822 1.0824 1.0961 1.0972 1.3755 1.4153 1.0806 1.3755 1.0803 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 1 1 5 5 6 1 1 4 4 12 2 2 2 4 4 14 2 2 3 7 7 9 8 8 10 3 3 9 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 10 6 11 6 11 11 12 13 12 13 13 4 14 15 14 15 15 3 8 8 9 16 16 10 17 17 9 18 18 118.4513 106.6225 112.5767 119.7606 119.2199 119.5314 114.9568 117.4335 117.3836 119.3681 118.2444 114.681 109.0066 109.5402 109.1639 109.1557 110.7723 109.1857 115.2539 134.1836 110.5625 106.1314 126.806 127.0626 106.1164 127.6052 126.2784 110.5672 115.6348 133.798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 10 10 7 7 6 6 11 11 1 1 1 5 5 5 11 11 11 2 2 3 3 7 7 16 16 8 8 17 17 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 7 7 7 7 10 10 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 4 14 15 3 8 2 8 9 18 12 13 12 13 2 14 15 2 14 15 2 14 15 9 16 9 16 10 17 10 17 3 18 3 18 179.3982 -61.2271 58.2789 -179.9115 -0.0106 179.9316 0.0075 0.0037 179.998 5.617 153.4176 -145.1336 2.667 -126.5805 113.8061 -6.4485 -60.4703 179.9163 59.6617 91.5655 -28.0479 -148.3025 -179.9195 0.0811 -0.0152 179.9854 0.0167 179.9993 -179.9839 -0.0013 -0.0128 179.9943 -179.9957 0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 108 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= 2756 LenP2D= 9915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.05D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.01020 0.02030 0.02123 0.02188 0.02308 0.02375 0.02450 0.02578 0.03101 0.03263 0.04472 0.05493 0.05642 0.10643 0.11859 0.13623 0.15227 0.15840 0.16000 0.16010 0.16071 0.16211 0.20202 0.21760 0.22372 0.23966 0.24965 0.27270 0.29747 0.30959 0.32971 0.34060 0.34412 0.35486 0.35779 0.35862 0.35944 0.35995 0.36057 0.36539 0.39067 0.43066 0.44365 0.49937 0.52075 0.54706 0.60707 RFO step: Lambda=-1.15972556D-06. 1 2 3 0.00229413 0.00000611 0.00000000 0.00000672 0.00000602 0.00000602 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.85417 2.86040 2.79876 2.59926 2.63612 2.68531 2.82600 2.85574 2.07243 2.07303 2.07095 2.09460 2.09323 2.62399 2.74613 2.05421 2.60930 2.05673 2.05070 1.98993 1.84755 1.98035 1.99813 2.10968 2.07538 2.02093 2.00323 2.00322 2.08036 2.08206 2.02623 1.85973 1.90782 1.92041 1.93815 1.93221 1.90512 1.98047 2.36183 1.94089 1.84586 2.22267 2.21464 1.87717 2.20551 2.20050 1.91330 2.00911 2.36077 -3.07986 -0.98412 1.10777 3.09372 -0.04991 3.13858 -0.00147 0.00314 -3.13858 0.03999 2.71082 -2.67240 -0.00157 -2.84384 1.36329 -0.75592 -1.64824 2.55890 0.43968 1.07682 -0.99922 -3.11843 -3.14022 -0.00252 -0.00063 3.13706 0.00257 -3.14058 -3.13515 0.00488 -0.00356 3.13819 3.13959 -0.00185 -0.00005 0.00020 -0.00014 0.00030 0.00021 0.00013 -0.00002 -0.00001 0.00000 -0.00003 -0.00005 -0.00002 0.00000 -0.00017 0.00004 -0.00001 -0.00009 -0.00001 0.00000 0.00001 -0.00009 0.00003 -0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00011 0.00005 0.00004 0.00002 0.00001 -0.00002 -0.00008 0.00006 0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00009 0.00010 0.00003 0.00002 -0.00010 -0.00003 -0.00007 -0.00006 0.00000 0.00001 -0.00006 -0.00007 -0.00007 0.00006 0.00005 0.00006 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00006 0.00001 -0.00012 -0.00004 -0.00007 0.00001 0.00013 0.00005 0.00006 -0.00003 -0.00006 0.00025 -0.00022 0.00010 0.00023 0.00011 -0.00042 -0.00045 0.00013 0.00011 0.00002 0.00012 0.00008 -0.00001 0.00016 0.00003 -0.00007 0.00002 0.00003 -0.00028 0.00000 0.00061 0.00003 -0.00064 0.00039 -0.00016 0.00019 0.00050 0.00022 -0.00066 -0.00001 -0.00010 0.00028 0.00066 -0.00037 -0.00045 -0.00001 -0.00004 0.00005 -0.00001 -0.00005 -0.00011 0.00016 0.00011 0.00001 -0.00011 -0.00005 0.00019 -0.00014 -0.00015 -0.00048 0.00008 0.00013 0.00001 0.00034 0.00043 -0.00123 -0.00033 -0.00100 -0.00205 0.00008 -0.00097 -0.00184 -0.00192 -0.00134 -0.00150 -0.00158 -0.00101 -0.00245 -0.00253 -0.00196 0.00060 0.00003 0.00047 -0.00010 -0.00123 -0.00051 -0.00066 0.00006 0.00153 0.00037 0.00082 -0.00034 -0.00045 0.00063 -0.00066 0.00051 0.00039 0.00020 0.00020 0.00064 -0.00004 -0.00015 -0.00010 -0.00005 -0.00001 -0.00034 0.00002 -0.00003 -0.00011 -0.00003 -0.00001 0.00038 -0.00030 0.00043 0.00010 0.00066 -0.00049 -0.00045 -0.00045 -0.00054 -0.00005 0.00082 0.00003 -0.00067 0.00029 -0.00041 0.00053 0.00051 -0.00026 -0.00040 0.00027 0.00013 0.00007 -0.00010 0.00004 -0.00003 -0.00004 0.00007 0.00014 -0.00010 -0.00004 -0.00258 -0.00217 -0.00256 0.00384 0.00435 0.00044 0.00006 -0.00120 -0.00034 -0.00107 0.00081 -0.00021 0.00167 -0.00226 -0.00250 -0.00288 -0.00154 -0.00178 -0.00216 -0.00239 -0.00263 -0.00301 0.00052 0.00020 0.00103 0.00071 -0.00174 -0.00063 -0.00142 -0.00031 0.00183 0.00073 0.00072 -0.00038 -0.00051 0.00086 -0.00088 0.00062 0.00062 0.00032 -0.00020 0.00019 0.00009 -0.00004 -0.00007 0.00007 0.00007 -0.00035 0.00018 0.00000 -0.00018 -0.00001 0.00002 0.00011 -0.00030 0.00103 0.00014 0.00001 -0.00011 -0.00060 -0.00026 -0.00004 0.00018 0.00016 0.00002 -0.00077 0.00057 0.00025 0.00016 0.00006 -0.00027 -0.00044 0.00031 0.00012 0.00001 -0.00022 0.00020 0.00008 -0.00003 -0.00005 0.00009 0.00009 -0.00018 -0.00272 -0.00266 -0.00248 0.00397 0.00436 0.00078 0.00049 -0.00243 -0.00067 -0.00208 -0.00126 -0.00011 0.00071 -0.00411 -0.00443 -0.00424 -0.00303 -0.00335 -0.00316 -0.00483 -0.00515 -0.00496 0.00112 0.00023 0.00150 0.00061 -0.00297 -0.00114 -0.00208 -0.00025 0.00336 0.00110 0.00154 -0.00072 2.85366 2.86127 2.79788 2.59988 2.63674 2.68563 2.82580 2.85593 2.07252 2.07299 2.07087 2.09466 2.09330 2.62364 2.74632 2.05421 2.60912 2.05671 2.05072 1.99003 1.84725 1.98138 1.99828 2.10970 2.07527 2.02033 2.00297 2.00319 2.08053 2.08222 2.02624 1.85896 1.90839 1.92066 1.93831 1.93226 1.90485 1.98004 2.36214 1.94101 1.84588 2.22246 2.21484 1.87725 2.20548 2.20045 1.91339 2.00921 2.36059 -3.08258 -0.98677 1.10529 3.09769 -0.04556 3.13936 -0.00098 0.00071 -3.13925 0.03791 2.70957 -2.67251 -0.00086 -2.84796 1.35886 -0.76015 -1.65128 2.55554 0.43653 1.07199 -1.00437 -3.12339 -3.13910 -0.00229 0.00086 3.13767 -0.00040 3.14146 -3.13723 0.00463 -0.00020 3.13930 3.14113 -0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000071 0.008927 0.002295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.541765e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 4 5 6 7 7 10 5 6 11 12 13 14 15 8 9 16 10 17 18 1.5104 1.5137 1.481 1.3755 1.395 1.421 1.4955 1.5112 1.0967 1.097 1.0959 1.1084 1.1077 1.3886 1.4532 1.087 1.3808 1.0884 1.0852 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 7 1 1 5 5 6 1 1 4 4 12 2 2 2 4 4 14 2 2 3 7 7 9 8 8 10 3 3 9 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 10 6 11 6 11 11 12 13 12 13 13 4 14 15 14 15 15 3 8 8 9 16 16 10 17 17 9 18 18 114.0145 105.8569 113.4657 114.4846 120.8759 118.9102 115.7906 114.7766 114.7763 119.1956 119.2934 116.0941 106.5547 109.3098 110.0312 111.0478 110.7073 109.1552 113.4727 135.3227 111.2046 105.7601 127.3498 126.8898 107.5542 126.3665 126.0793 109.6239 115.1138 135.2623 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 7 6 6 10 10 7 7 6 6 11 11 1 1 1 5 5 5 11 11 11 2 2 3 3 7 7 16 16 8 8 17 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 6 6 6 7 7 7 7 10 10 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 4 14 15 3 8 2 8 9 18 12 13 12 13 2 14 15 2 14 15 2 14 15 9 16 9 16 10 17 10 17 3 18 3 -176.4628 -56.3857 63.4703 177.2571 -2.8598 179.8273 -0.0845 0.1799 -179.8272 2.2914 155.3186 -153.1171 -0.0898 -162.9403 78.111 -43.3108 -94.4373 146.6139 25.1921 61.6975 -57.2513 -178.6731 -179.9213 -0.1446 -0.0363 179.7403 0.1472 180.0578 -179.6308 0.2798 -0.204 179.8051 179.8851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:9,8,10,5,6,4,7,3,1,2/CRV:1.3,2.3,3.3,7.3/rA:18OOOCCCC3C3C3C3HHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s3s9;s4;s5;s5;s6;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.481636 0.000000 5.677907 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13260 0.85904 0.97292 0.93424 1.22492 1.01579 1.13055 0.38880 0.26824 0.32460 1.13216 0.85952 0.93844 0.86070 1.00202 1.17394 1.31730 0.13999 0.34423 0.44052 1.13227 0.85938 0.95644 0.85159 1.03351 1.20902 1.23008 0.13944 0.32636 0.43731 1.17427 0.81407 0.76672 0.48787 0.83610 0.88121 0.90154 0.04469 0.05987 0.09617 1.17428 0.81425 0.76826 0.58040 0.92881 0.77909 0.93374 0.16671 0.05656 0.15211 1.17437 0.81413 0.75259 0.61742 0.81108 0.81109 0.99358 0.04695 0.09498 0.21095 1.17424 0.81427 0.77975 0.16814 0.79039 0.86094 0.91635 -0.07467 0.08514 0.17971 1.17419 0.81438 0.74166 0.47519 0.89629 0.92497 0.87022 0.02385 0.17569 0.29941 1.17432 0.81424 0.75270 0.48509 0.92294 0.91458 0.81300 0.09193 0.03839 0.26134 1.17433 0.81425 0.76684 0.44166 0.77325 0.93368 0.88312 0.07621 0.09964 0.24354 0.52405 0.22466 0.51814 0.24623 0.51967 0.25494 0.51898 0.25820 0.51320 0.25047 0.51410 0.22852 0.51429 0.23073 0.51417 0.22470 0.2061 0.6381 0.6996 0.9691 -57.8500 -56.3967 -58.5638 5.9058 -4.6902 2.0166 -0.2465 1.2068 -0.9603 5.9058 -4.6902 2.0166 58.5215 2.1432 3.7455 2.7064 -30.8646 9.6836 -9.9576 -2.7764 -1.6400 -5.6881 -2108.8916 -264.9749 -109.4959 71.8044 -63.1228 -3.7850 -2.6421 4.6388 -0.2700 -361.1095 -382.7739 -66.2917 7.0971 -2.2120 -6.1355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:9,8,10,5,6,4,7,3,1,2/CRV:1.3,2.3,3.3,7.3/rA:18OOOCCCC3C3C3C3HHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s3s9;s4;s5;s5;s6;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.757626 0.000000 6.064175 2.316548 0.000000 1.510363 2.398457 4.708797 0.000000 1.513660 3.352332 5.566699 1.495454 0.000000 2.526387 1.481040 3.653196 1.511191 2.615257 0.000000 4.894939 1.375469 1.394977 3.663014 4.607275 2.396557 0.000000 5.443704 2.556600 2.296797 4.467329 5.420161 2.989935 1.388557 0.000000 6.859839 3.636113 2.289919 5.796528 6.722569 4.368785 2.266271 1.453192 0.000000 7.140536 3.513334 1.421006 5.884622 6.767835 4.638147 2.246881 2.286634 1.380780 0.000000 2.203833 2.733286 4.887904 1.096681 2.241608 2.220029 4.016540 4.945516 6.183350 6.130358 0.000000 2.210504 3.468256 5.499339 2.245050 1.096999 2.826876 4.548527 5.256568 6.512215 6.606154 3.167974 0.000000 2.209639 4.106345 6.243081 2.245241 1.095898 3.567738 5.430902 6.369618 7.619788 7.529745 2.561839 1.860636 0.000000 2.950031 2.123144 3.942682 2.171506 3.478450 1.108414 2.648191 2.903696 4.286722 4.738131 2.575853 3.808060 4.390992 0.000000 2.678700 2.131742 4.017046 2.166669 2.728496 1.107690 2.711285 2.979634 4.378604 4.828699 3.123899 2.533752 3.802377 1.805906 0.000000 5.128255 3.027859 3.346871 4.418562 5.351918 2.913944 2.222883 1.087040 2.278138 3.337573 5.011048 5.171497 6.380130 2.637644 2.691946 0.000000 7.700443 4.673792 3.341371 6.735793 7.656255 5.263799 3.320440 2.274192 1.088372 2.204795 7.156205 7.399942 8.594422 5.076862 5.171153 2.751077 0.000000 8.114037 4.408207 2.122694 6.803291 7.647892 5.637027 3.243951 3.365610 2.283181 1.085184 6.976435 7.482596 8.339656 5.765275 5.857904 4.401041 2.794974 0.000000 5.1230887 0.5542948 0.5179341 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 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= 2736 LenP2D= 9791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.14D-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 -496.334302658765 -496.351982943515 -0.017680284750 -496.451246572139 -0.099263628624 -496.463795890909 -0.012549318770 -496.475312477237 -0.011516586328 -496.475923572099 -0.000611094862 -496.475933413124 -0.000009841025 -496.475943340265 -0.000009927141 -496.475956557285 -0.000013217020 -496.475956605065 -0.000000047780 -496.475956677276 -0.000000072211 -496.475956698613 -0.000000021337 -496.475956701148 -0.000000002535 -496.475956701209 -0.000000000061 -496.475956701226 -0.000000000017 -496.475956701236 -0.000000000010 -496.475956701 16 4.951813900588e+02 -2.177633293948e+03 6.779616062177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24049623. 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. 8.10853142e-02 2.51029877e-01 2.75254028e-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 6 6 1 1 1 1 1 1 1 1 -0.049493602 0.044164398 -0.025529642 -0.033007858 -0.029061153 0.008215524 -0.020225026 -0.034047915 0.005962158 0.042911012 -0.006673308 0.015339289 0.011121952 -0.032802264 -0.000358710 -0.002027543 0.003506141 0.004899891 0.007407788 0.023174333 -0.002527331 -0.016349778 0.020966351 0.000274291 0.020632172 -0.002010579 -0.002643410 0.044131165 0.001890960 -0.006053566 -0.008843218 0.001300946 0.010211058 0.005710184 -0.000837882 -0.008237174 -0.008914178 -0.005163112 0.002609829 0.004566176 0.006795630 0.005105249 -0.002669656 0.003560345 -0.006135453 -0.002075727 0.004083494 -0.000052925 0.003781728 0.002972803 -0.000785947 0.003344409 -0.001819187 -0.000293131 0.049493602 0.017404028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -496.493485602969 -496.493727302804 -0.000241699835 -496.493727270925 0.000000031879 -496.493729187413 -0.000001916488 -496.493802942152 -0.000073754739 -496.493802525881 0.000000416271 -496.493803110544 -0.000000584663 -496.493803119765 -0.000000009221 -496.493803129456 -0.000000009690 -496.493803129705 -0.000000000249 -496.493803129723 -0.000000000018 -496.493803129725 -0.000000000002 -496.493803130 12 4.943035183065e+02 -2.149729713370e+03 6.646483965743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24046684. 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829674 -18.816642 -18.788931 -10.012584 -9.978206 -9.973254 -9.961878 -9.950122 -9.912308 -9.909766 -1.035381 -0.984876 -0.974230 -0.734552 -0.715225 -0.657464 -0.616104 -0.567324 -0.540839 -0.521906 -0.493650 -0.471947 -0.441937 -0.433337 -0.420316 -0.395492 -0.388239 -0.369971 -0.355045 -0.347092 -0.330202 -0.312020 -0.299802 -0.283558 -0.250266 -0.229725 -0.186723 -0.024618 -0.007170 0.021099 0.028377 0.071071 0.083214 0.090294 0.093454 0.100993 0.114476 0.125164 0.139891 0.144087 0.157782 0.175280 0.188041 0.208134 0.223061 0.249773 0.261755 0.270446 0.282934 0.290273 0.290981 0.300195 0.317752 0.326364 0.327752 0.339496 0.345551 0.354212 0.358711 0.392171 0.399964 0.404749 0.417073 0.425561 0.438471 0.475372 0.507159 0.577018 0.596371 0.634845 0.652611 0.726445 0.769708 0.772757 0.783918 0.813914 0.822020 0.834578 0.857569 0.870865 0.889344 0.943134 0.948818 0.988811 1.037631 1.069953 1.104520 1.134687 1.146034 1.192350 1.262523 1.309131 1.366469 1.583663 1.660367 1.767983 22.313234 22.393000 22.438229 22.535669 22.569021 22.598992 22.700163 41.457309 41.474651 41.536475 29.115959 29.115986 29.118736 15.957568 15.958129 15.956787 15.957543 15.957211 15.956161 15.955975 2.455446 2.533520 2.406124 1.779084 1.803496 1.937940 1.859440 1.590287 1.600055 1.738381 1.432564 1.152386 1.397516 1.615443 1.564987 1.489882 1.500754 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13277 0.85892 0.98108 0.96375 1.09573 1.01551 1.18523 0.35877 0.32305 0.38015 1.13233 0.85936 0.94827 0.89234 0.96828 1.15067 1.31506 0.16267 0.34675 0.45192 1.13240 0.85928 0.96027 0.88318 0.99834 1.19171 1.23038 0.16612 0.34991 0.44624 1.17441 0.81404 0.76475 0.52382 0.79751 0.82407 0.94541 -0.00218 0.07437 0.12350 1.17442 0.81423 0.76812 0.59905 0.89651 0.76348 0.93115 0.15132 0.10073 0.14634 1.17442 0.81412 0.75187 0.63485 0.79236 0.81996 0.97865 0.03661 0.11297 0.19803 1.17438 0.81426 0.77977 0.21381 0.75653 0.85516 0.89699 -0.08115 0.09319 0.18458 1.17426 0.81441 0.74242 0.48849 0.88483 0.91074 0.86412 0.02720 0.16858 0.29494 1.17437 0.81426 0.75409 0.49602 0.90523 0.90687 0.81179 0.07963 0.06065 0.25202 1.17444 0.81424 0.76930 0.46384 0.76898 0.90393 0.87238 0.07833 0.09567 0.23953 0.51465 0.23146 0.51282 0.26290 0.51300 0.25585 0.51119 0.25752 0.51066 0.26573 0.51045 0.23401 0.51057 0.23841 0.51013 0.22823 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 C C H H H H H H H H -0.294980 -0.227634 -0.217827 -0.039689 -0.345357 -0.313840 0.312477 -0.369984 -0.254930 -0.180652 0.253890 0.224282 0.231153 0.231284 0.223607 0.255543 0.251018 0.261641 0.00000 2.19124214e-01 1.82211592e-01 -2.62474812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5570 0.4631 -0.6671 0.9848 -57.2518 -58.5479 -58.1576 8.5540 -0.0647 0.0264 0.7339 -0.5621 -0.1718 8.5540 -0.0647 0.0264 68.5289 3.0451 -10.6242 4.3274 -39.2143 -10.5347 -14.0023 -2.1521 -6.8908 -3.4865 -2273.9980 -255.0570 -113.4449 111.8828 19.9546 6.7435 10.5551 8.2320 14.1655 -404.7666 -410.8669 -64.1956 -9.6659 -4.7625 -1.2519 0 -496.4938031 4.417E-9 1.489E-4 0.545672,-0.4179118,-0.1277602,6.3596996,-0.0480759,0.0195986 C01 [X(C7H8O3)] 0.2191242 0.1822116 -0.2624748 @ -0.000021755 0.000182365 0.000182916 -0.000390435 -0.000030264 0.000216892 -0.000020567 -0.000328219 -0.000087313 -0.000083080 0.000148319 -0.000164980 0.000050715 -0.000333303 -0.000075843 0.000195855 -0.000148981 -0.000022182 0.000209104 0.000463166 -0.000279689 -0.000061624 -0.000087724 0.000231312 0.000034885 -0.000163312 -0.000191764 0.000117522 0.000240961 0.000165183 -0.000011898 -0.000007949 -0.000007206 -0.000003775 0.000035612 0.000033688 0.000044979 0.000021051 0.000004378 -0.000035295 0.000012054 -0.000029891 -0.000004394 0.000010995 0.000002767 -0.000005251 -0.000002808 0.000030891 -0.000014867 -0.000015699 -0.000041993 -0.000000118 0.000003737 0.000032836 132.0731 AuxInfo=1/0/N:9,8,10,5,6,4,7,3,1,2/CRV:1.3,2.3,3.3,7.3/rA:18OOOCCCC3C3C3C3HHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s3s9;s4;s5;s5;s6;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000033335 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:9,8,10,5,6,4,7,3,1,2/CRV:1.3,2.3,3.3,7.3/rA:18OOOCCCC3C3C3C3HHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s3s9;s4;s5;s5;s6;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15553.inp" -scrdir="/scratch/" chk=000033335-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 000033335 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 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000448 0.000150 0.026427 0.007659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.258246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 494.2840035384 116 272 116 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 132.0731 AuxInfo=1/0/N:9,8,10,5,6,4,7,3,1,2/CRV:1.3,2.3,3.3,7.3/rA:18OOOCCCC3C3C3C3HHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s3s9;s4;s5;s5;s6;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.757627 0.000000 6.064176 2.316549 0.000000 1.510363 2.398457 4.708797 0.000000 1.513660 3.352332 5.566700 1.495454 0.000000 2.526387 1.481040 3.653197 1.511191 2.615257 0.000000 4.894939 1.375469 1.394977 3.663014 4.607276 2.396557 0.000000 5.443705 2.556601 2.296796 4.467329 5.420161 2.989935 1.388557 0.000000 6.859839 3.636113 2.289918 5.796528 6.722569 4.368785 2.266271 1.453191 0.000000 7.140536 3.513334 1.421005 5.884622 6.767835 4.638147 2.246881 2.286633 1.380780 0.000000 2.203834 2.733286 4.887904 1.096681 2.241608 2.220029 4.016540 4.945517 6.183350 6.130358 0.000000 2.210503 3.468256 5.499340 2.245050 1.096999 2.826876 4.548527 5.256568 6.512215 6.606154 3.167973 0.000000 2.209638 4.106344 6.243081 2.245240 1.095897 3.567737 5.430902 6.369618 7.619787 7.529744 2.561838 1.860635 0.000000 2.950031 2.123144 3.942682 2.171506 3.478450 1.108414 2.648191 2.903696 4.286722 4.738131 2.575853 3.808061 4.390991 0.000000 2.678700 2.131742 4.017046 2.166669 2.728496 1.107689 2.711285 2.979634 4.378603 4.828699 3.123900 2.533752 3.802376 1.805905 0.000000 5.128255 3.027859 3.346871 4.418562 5.351918 2.913944 2.222883 1.087041 2.278138 3.337574 5.011048 5.171498 6.380129 2.637644 2.691946 0.000000 7.700443 4.673793 3.341371 6.735793 7.656256 5.263799 3.320439 2.274192 1.088372 2.204795 7.156205 7.399943 8.594422 5.076862 5.171153 2.751077 0.000000 8.114037 4.408207 2.122693 6.803291 7.647892 5.637027 3.243951 3.365609 2.283181 1.085183 6.976435 7.482596 8.339655 5.765275 5.857904 4.401041 2.794973 0.000000 C7H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:9,8,10,5,6,4,7,3,1,2/CRV:1.3,2.3,3.3,7.3/rA:18OOOCCCC3C3C3C3HHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s3s9;s4;s5;s5;s6;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 5.1230893 0.5542948 0.5179341 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= 2736 LenP2D= 9791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.14D-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 -496.364855617696 -496.368527837242 -0.003672219546 -496.466876639857 -0.098348802615 -496.479105764770 -0.012229124913 -496.492894321410 -0.013788556640 -496.493763469117 -0.000869147707 -496.493774718438 -0.000011249320 -496.493784346675 -0.000009628238 -496.493793002550 -0.000008655875 -496.493793085183 -0.000000082633 -496.493793104784 -0.000000019601 -496.493793130415 -0.000000025631 -496.493793132410 -0.000000001994 -496.493793132482 -0.000000000072 -496.493793132490 -0.000000000009 -496.493793132498 -0.000000000008 -496.493793132 16 4.943035542589e+02 -2.149729814591e+03 6.646484636612e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24046876. 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=24038264. 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= 5.13D-15 1.75D-09 XBig12= 1.46D+02 8.26D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 4.98D+01 1.94D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 4.74D-01 1.08D-01. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 2.42D-04 1.81D-03. 34 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 4.12D-08 2.74D-05. 6 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 3.26D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 3.65D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 258 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.410 -1.186 73.996 1.196 0.333 51.787 171.767 3.132 155.636 0.338 2.375 81.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT400.400S Tue May 2 19:11:14 2017 -18.82968 -18.81664 -18.78893 -10.01258 -9.97821 -9.97325 -9.96188 -9.95013 -9.91231 -9.90976 -1.03538 -0.98488 -0.97423 -0.73455 -0.71522 -0.65746 -0.61610 -0.56732 -0.54084 -0.52190 -0.49365 -0.47195 -0.44194 -0.43334 -0.42031 -0.39549 -0.38824 -0.36997 -0.35504 -0.34709 -0.33020 -0.31202 -0.29980 -0.28356 -0.25027 -0.22973 -0.18672 -0.02462 -0.00717 0.02110 0.02838 0.07107 0.08322 0.09030 0.09346 0.10100 0.11448 0.12517 0.13989 0.14409 0.15779 0.17528 0.18804 0.20813 0.22306 0.24978 0.26176 0.27045 0.28293 0.29026 0.29095 0.30020 0.31775 0.32637 0.32777 0.33950 0.34554 0.35423 0.35873 0.39218 0.39996 0.40475 0.41708 0.42552 0.43846 0.47538 0.50718 0.57705 0.59638 0.63486 0.65260 0.72644 0.76969 0.77274 0.78391 0.81392 0.82203 0.83458 0.85756 0.87085 0.88934 0.94313 0.94882 0.98881 1.03763 1.06995 1.10451 1.13468 1.14604 1.19235 1.26252 1.30913 1.36648 1.58366 1.66037 1.76799 22.31324 22.39300 22.43823 22.53567 22.56902 22.59900 22.70016 41.45731 41.47465 41.53648 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 C C H H H H H H H H -0.294975 -0.227651 -0.217824 -0.039702 -0.345366 -0.313815 0.312503 -0.369906 -0.254929 -0.180696 0.253896 0.224290 0.231144 0.231272 0.223607 0.255492 0.250999 0.261660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.294975 -0.227651 -0.217824 0.214194 0.110069 0.141064 0.312503 -0.114413 -0.003930 0.080964 0.00000 -2.19087836e-01 2.26569785e-01 2.25211650e-01 1.13410260e+02 -1.18617082e+00 7.39960246e+01 1.19564713e+00 3.33442456e-01 5.17874580e+01 -11.2810 -6.8849 -3.3267 -0.0011 -0.0009 -0.0008 40.7997 49.8331 91.8011 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 40.7384 49.7964 91.7819 109.0405 240.7768 280.5146 313.3059 406.9365 485.5343 584.4329 626.1956 670.9882 687.7173 756.2788 760.3250 799.1448 854.6489 861.9542 893.6880 902.6806 952.1253 982.7627 1006.0434 1028.5471 1044.4434 1097.6426 1114.9081 1132.4722 1142.4193 1207.7080 1214.9422 1231.2008 1241.8456 1347.8033 1367.7589 1418.3713 1472.1857 1484.2572 1505.4859 1571.4953 2976.0162 3040.6434 3073.8428 3121.1168 3184.2864 3221.2183 3241.4103 3277.9726 5.1946 3.5747 3.6675 4.5437 3.9259 6.7188 7.0937 2.2160 5.0677 3.3706 3.8466 8.4250 1.3548 2.2874 2.1721 4.2740 1.3173 6.7655 1.3695 2.9006 2.7297 1.9172 2.8295 1.4005 2.1600 1.3637 1.3230 1.5325 1.5658 1.3293 1.6601 3.0074 1.6395 1.4811 2.3682 1.9667 1.1710 1.1676 5.4390 6.8506 1.0559 1.1076 1.0533 1.0921 1.1192 1.0920 1.1000 1.1070 0.0051 0.0052 0.0182 0.0318 0.1341 0.3115 0.4103 0.2162 0.7039 0.6783 0.8887 2.2349 0.3775 0.7708 0.7398 1.6082 0.5669 2.9615 0.6444 1.3925 1.4580 1.0910 1.6873 0.8730 1.3883 0.9680 0.9689 1.1580 1.2041 1.1423 1.4437 2.6860 1.4897 1.5852 2.6103 2.3312 1.4953 1.5155 7.2630 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