Gaussian 09 GINC-KIMIK2033 CBGUSER 000073055 EM64L-G09RevD.01 6-Jun-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 148.0725 0 1 AuxInfo=1/0/N:9,11,10,7,8,5,6,4,2,3,1/CRV:1.3,3.3,5.3,10.1/rA:19OOO1OCCCC3C3C3CHHHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s8s9;s4s10;s5;s6;s7;s9;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30294.inp" -scrdir="/scratch/" chk=000073055.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 000073055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 5 6 7 18 8 11 19 6 7 12 8 13 9 14 10 10 15 11 16 17 1.4353 1.4367 1.4288 0.973 1.225 1.4159 0.9724 1.498 1.4931 1.0808 1.4763 1.0838 1.5018 1.0953 1.4931 1.3433 1.0885 1.4982 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 1 1 6 6 7 1 1 5 5 8 2 2 2 5 5 9 3 3 6 7 7 10 8 8 9 4 4 4 10 10 16 2 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 18 19 7 12 7 12 12 8 13 8 13 13 5 9 14 9 14 14 6 10 10 10 15 15 9 11 11 10 16 17 16 17 17 108.0014 107.1834 114.899 116.8203 119.0736 120.3201 114.9623 113.2429 117.3991 120.989 117.1584 116.4362 108.0836 108.1542 106.8453 115.5215 109.035 108.8609 120.0267 122.165 117.8082 125.9749 115.4173 118.6068 120.5251 116.7699 122.7031 109.7965 108.8535 108.1988 110.1947 111.7726 107.9469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 18 18 18 19 19 19 7 7 12 12 1 1 1 6 6 6 12 12 12 1 1 5 5 13 13 2 2 5 5 14 14 3 3 6 6 7 7 15 15 8 8 8 9 9 9 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 11 11 11 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 9 14 10 16 17 8 13 8 13 2 9 14 2 9 14 2 9 14 3 10 3 10 3 10 10 15 10 15 10 15 9 11 9 11 8 11 8 11 4 16 17 4 16 17 -63.3552 62.3807 179.4289 -179.0048 -58.3004 58.7653 3.1023 -149.9973 155.2964 2.1968 -172.8974 65.8303 -57.1034 120.618 -0.6543 -123.588 -33.0122 -154.2844 82.7818 109.9905 -70.1231 176.0951 -4.0185 -30.6209 149.2655 -122.0854 58.2692 -0.8512 179.5034 122.1746 -57.4707 -177.573 1.9466 2.5432 -177.9372 -0.1091 -179.5993 179.5261 0.0358 60.8136 -59.0768 -179.1069 -119.6782 120.4314 0.4013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3248 LenP2D= 11811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.69D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00478 0.00935 0.01288 0.01434 0.01677 0.01847 0.02050 0.02523 0.02688 0.03585 0.04673 0.06062 0.06969 0.07567 0.08282 0.11678 0.13975 0.14251 0.14639 0.15094 0.15959 0.16273 0.17018 0.17809 0.18130 0.20209 0.21679 0.22904 0.24006 0.25281 0.28789 0.29698 0.30834 0.31912 0.32415 0.33382 0.34072 0.34214 0.34321 0.34913 0.35197 0.35668 0.36043 0.40003 0.41832 0.45678 0.52485 0.52697 0.54856 0.89652 RFO step: Lambda=-3.98976713D-06. 1 2 3 0.00175704 0.00000272 0.00000000 0.00000281 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 D43 D44 D45 2.83499 2.88181 2.80623 1.87628 2.40663 2.77524 1.88399 2.84898 2.87816 2.07372 2.83690 2.07012 2.85772 2.08734 2.81681 2.58854 2.07534 2.87687 2.09931 2.08286 1.89741 1.85959 2.00717 2.00777 2.09645 2.07723 2.00998 2.01213 1.99533 2.07520 2.10984 2.01486 1.92101 1.92098 1.79693 1.99596 1.89724 1.92114 2.09633 2.12224 2.06445 2.18038 2.01154 2.08976 2.10692 2.02918 2.14587 1.94982 1.93251 1.84472 1.91156 1.92727 1.89651 -1.33328 0.88215 2.92979 -1.09889 1.03680 3.08748 -0.00315 -2.69834 2.65176 -0.04343 -3.11500 0.99536 -1.15908 1.95420 -0.21863 -2.37306 -0.71852 -2.89136 1.23739 2.21545 -0.94606 -2.89134 0.23034 -0.17253 2.94915 -1.93367 1.14853 0.23917 -2.96181 2.38069 -0.82030 2.89465 -0.19555 -0.22672 2.96627 -0.01742 3.06925 -3.09715 -0.01048 1.01678 -1.13086 3.06447 -2.07216 2.06338 -0.02448 -0.00029 -0.00040 -0.00007 0.00004 0.00011 -0.00053 -0.00040 -0.00001 0.00021 0.00001 0.00007 0.00003 0.00006 -0.00004 -0.00002 -0.00011 -0.00005 -0.00004 -0.00002 -0.00016 0.00009 -0.00040 0.00019 -0.00003 0.00005 0.00009 -0.00014 0.00015 0.00001 -0.00011 0.00016 -0.00009 -0.00004 -0.00003 0.00008 0.00003 -0.00005 0.00002 -0.00008 0.00006 0.00002 -0.00015 0.00008 0.00008 0.00017 -0.00064 0.00047 -0.00005 -0.00007 -0.00009 0.00008 0.00011 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00003 -0.00006 0.00007 -0.00010 0.00003 -0.00002 0.00003 0.00003 0.00000 0.00006 0.00005 -0.00002 0.00004 0.00003 0.00007 0.00003 0.00005 0.00002 -0.00001 -0.00005 0.00002 0.00006 -0.00005 0.00000 -0.00007 -0.00003 -0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00009 -0.00002 0.00005 -0.00009 0.00001 0.00008 -0.00007 -0.00038 -0.00031 -0.00010 0.00005 0.00016 -0.00007 0.00014 0.00016 0.00016 0.00007 0.00009 0.00004 0.00011 0.00006 -0.00032 0.00014 0.00006 0.00008 0.00016 0.00002 0.00002 0.00004 0.00020 0.00012 -0.00005 -0.00018 0.00004 0.00031 -0.00004 0.00002 -0.00004 -0.00006 0.00010 0.00026 -0.00018 -0.00014 0.00004 -0.00010 0.00019 -0.00019 -0.00001 0.00007 -0.00005 -0.00004 0.00001 0.00014 -0.00014 0.00031 0.00008 0.00002 -0.00018 0.00002 -0.00025 -0.00016 -0.00007 -0.00016 0.00402 0.00406 0.00382 -0.00009 0.00014 -0.00051 -0.00028 0.00017 -0.00016 0.00003 0.00018 -0.00015 0.00005 0.00064 0.00031 0.00050 0.00083 0.00037 0.00081 0.00036 0.00060 0.00014 -0.00005 -0.00050 0.00019 -0.00025 0.00007 -0.00037 -0.00080 -0.00097 -0.00034 -0.00051 0.00005 0.00024 0.00052 0.00071 -0.00154 -0.00172 -0.00131 -0.00172 -0.00190 -0.00149 -0.00116 -0.00169 -0.00026 0.00011 0.00017 -0.00121 -0.00082 0.00020 0.00087 0.00009 0.00032 0.00015 0.00033 -0.00007 0.00000 -0.00012 -0.00012 0.00011 0.00002 -0.00043 0.00073 -0.00185 0.00080 0.00042 0.00061 0.00019 -0.00100 0.00214 0.00104 -0.00085 0.00027 -0.00094 -0.00036 -0.00016 0.00119 -0.00009 -0.00053 0.00006 -0.00057 0.00051 0.00003 -0.00054 0.00038 0.00029 0.00060 -0.00213 0.00145 0.00013 -0.00053 -0.00117 0.00052 0.00071 0.00030 -0.00065 -0.00114 -0.00050 -0.00136 -0.00098 -0.00156 -0.00248 0.00160 -0.00320 0.00088 0.00086 0.00142 0.00181 0.00092 0.00148 0.00186 0.00131 0.00188 0.00226 0.00383 0.00221 0.00426 0.00264 0.00069 -0.00092 -0.00022 0.00219 -0.00089 0.00153 -0.00159 0.00082 -0.00373 -0.00208 -0.00207 -0.00042 0.00110 -0.00078 -0.00141 -0.00329 0.00135 0.00157 0.00043 0.00307 0.00330 0.00216 -0.00154 -0.00200 -0.00036 0.00015 0.00033 -0.00128 -0.00068 0.00037 0.00104 0.00016 0.00041 0.00019 0.00045 -0.00001 -0.00032 0.00003 -0.00006 0.00019 0.00018 -0.00041 0.00074 -0.00181 0.00100 0.00054 0.00056 0.00002 -0.00096 0.00244 0.00100 -0.00083 0.00022 -0.00100 -0.00025 0.00010 0.00102 -0.00023 -0.00049 -0.00003 -0.00038 0.00032 0.00002 -0.00048 0.00032 0.00025 0.00061 -0.00199 0.00131 0.00043 -0.00045 -0.00114 0.00034 0.00073 0.00006 -0.00080 -0.00121 -0.00066 0.00267 0.00308 0.00226 -0.00257 0.00174 -0.00370 0.00061 0.00102 0.00126 0.00184 0.00110 0.00134 0.00191 0.00195 0.00219 0.00277 0.00466 0.00259 0.00507 0.00299 0.00129 -0.00078 -0.00027 0.00170 -0.00069 0.00127 -0.00152 0.00044 -0.00453 -0.00305 -0.00242 -0.00093 0.00115 -0.00053 -0.00090 -0.00258 -0.00019 -0.00015 -0.00088 0.00135 0.00140 0.00067 2.83345 2.87981 2.80587 1.87643 2.40696 2.77397 1.88331 2.84935 2.87919 2.07389 2.83731 2.07032 2.85817 2.08733 2.81649 2.58856 2.07528 2.87706 2.09949 2.08245 1.89816 1.85778 2.00817 2.00831 2.09700 2.07725 2.00902 2.01457 1.99633 2.07437 2.11007 2.01386 1.92076 1.92108 1.79795 1.99574 1.89675 1.92111 2.09594 2.12256 2.06447 2.17991 2.01187 2.09001 2.10753 2.02720 2.14717 1.95025 1.93206 1.84358 1.91190 1.92800 1.89656 -1.33408 0.88095 2.92913 -1.09623 1.03987 3.08974 -0.00572 -2.69660 2.64805 -0.04282 -3.11397 0.99662 -1.15724 1.95531 -0.21729 -2.37115 -0.71657 -2.88917 1.24016 2.22012 -0.94347 -2.88627 0.23333 -0.17123 2.94837 -1.93394 1.15022 0.23848 -2.96054 2.37916 -0.81986 2.89011 -0.19861 -0.22913 2.96533 -0.01627 3.06872 -3.09804 -0.01306 1.01658 -1.13101 3.06359 -2.07081 2.06478 -0.02381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000642 0.000141 0.009151 0.001757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.038354e-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 R20 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 5 6 7 18 8 11 19 6 7 12 8 13 9 14 10 10 15 11 16 17 1.5002 1.525 1.485 0.9929 1.2735 1.4686 0.997 1.5076 1.5231 1.0974 1.5012 1.0955 1.5122 1.1046 1.4906 1.3698 1.0982 1.5224 1.1109 1.1022 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 7 11 1 1 6 6 7 1 1 5 5 8 2 2 2 5 5 9 3 3 6 7 7 10 8 8 9 4 4 4 10 10 16 2 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 18 19 7 12 7 12 12 8 13 8 13 13 5 9 14 9 14 14 6 10 10 10 15 15 9 11 11 10 16 17 16 17 17 108.7138 106.5467 115.0024 115.0367 120.1175 119.0167 115.1634 115.2863 114.3242 118.9005 120.8852 115.4429 110.0657 110.064 102.9565 114.3601 108.7036 110.0735 120.1106 121.5951 118.2841 124.9268 115.2528 119.7341 120.7179 116.2636 122.949 111.7163 110.7247 105.6945 109.5245 110.4247 108.6618 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 18 18 18 19 19 19 7 7 12 12 1 1 1 6 6 6 12 12 12 1 1 5 5 13 13 2 2 5 5 14 14 3 3 6 6 7 7 15 15 8 8 8 9 9 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 7 7 7 11 11 11 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 5 9 14 10 16 17 8 13 8 13 2 9 14 2 9 14 2 9 14 3 10 3 10 3 10 10 15 10 15 10 15 9 11 9 11 8 11 8 11 4 16 17 4 16 -76.3914 50.5436 167.8647 -62.9618 59.404 176.8997 -0.1807 -154.6036 151.9344 -2.4885 -178.4762 57.0297 -66.4104 111.9676 -12.5265 -135.9666 -41.1684 -165.6626 70.8974 126.9362 -54.205 -165.6615 13.1973 -9.8851 168.9737 -110.7914 65.8057 13.7036 -169.6993 136.4033 -46.9997 165.851 -11.2045 -12.99 169.9545 -0.998 175.8551 -177.4534 -0.6003 58.2571 -64.7936 175.581 -118.7262 118.2231 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-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 0 148.0725 AuxInfo=1/0/N:9,11,10,7,8,5,6,4,2,3,1/CRV:1.3,3.3,5.3,10.1/rA:19OOO1OCCCC3C3C3CHHHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s8s9;s4s10;s5;s6;s7;s9;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.674966 0.000000 3.298532 5.195221 0.000000 5.288199 5.303392 2.917523 0.000000 1.435310 2.365425 3.697844 5.087437 0.000000 1.436706 3.531266 2.343041 4.332436 1.497968 0.000000 2.468583 1.428831 4.209096 4.747721 1.493075 2.578145 0.000000 2.432606 4.001009 1.224967 2.973755 2.588545 1.476290 2.984675 0.000000 3.101375 2.373602 3.578608 3.442736 2.533122 2.868429 1.501764 2.463955 0.000000 3.131725 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-164.1114 117.0505 2.0459 34.4418 8.6307 0.5012 -15.2197 -349.2475 -231.5130 -123.6379 17.9560 8.5474 -17.8564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:9,11,10,7,8,5,6,4,2,3,1/CRV:1.3,3.3,5.3,10.1/rA:19OOO1OCCCC3C3C3CHHHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s8s9;s4s10;s5;s6;s7;s9;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.833629 0.000000 3.568358 5.052838 0.000000 5.398924 5.320262 2.832163 0.000000 1.500212 2.465134 3.742044 5.213644 0.000000 1.524986 3.575736 2.407033 4.483398 1.507615 0.000000 2.549861 1.484992 4.249805 4.831035 1.523055 2.626201 0.000000 2.556365 3.926596 1.273534 3.026033 2.591178 1.501223 2.997376 0.000000 3.072634 2.456200 3.634033 3.548357 2.550804 2.918912 1.512242 2.486795 0.000000 3.111342 3.491763 2.415131 2.475660 2.951696 2.568303 2.556395 1.490590 1.369795 0.000000 4.473810 4.756919 2.855223 1.468595 4.471828 3.928707 3.964156 2.558858 2.542116 1.522372 0.000000 2.201877 2.663097 4.578324 6.174215 1.097368 2.254353 2.223789 3.538584 3.516469 4.006995 5.527549 0.000000 2.214007 4.339875 2.619346 5.099814 2.273427 1.095462 3.590225 2.206066 3.982478 3.524635 4.762503 2.602631 0.000000 2.848067 2.039808 5.168660 5.685020 2.149121 3.419600 1.104571 3.895605 2.157217 3.344270 4.644471 2.625768 4.368504 0.000000 4.037134 2.828034 4.536379 3.809288 3.525649 4.015353 2.215850 3.486200 1.098224 2.138848 2.761577 4.408321 5.080583 2.495266 0.000000 4.567672 5.595167 2.961590 2.132035 4.914157 4.207781 4.594522 2.865308 3.243215 2.163834 1.110908 6.000179 4.979916 5.163021 3.500859 0.000000 5.111175 4.831648 3.931996 2.060911 4.993112 4.731350 4.164656 3.492040 2.654729 2.168778 1.102201 6.030203 5.653517 4.692890 2.410250 1.797933 0.000000 4.158047 0.992883 4.631555 4.764159 2.776447 3.524744 2.033994 3.658145 2.568582 3.305362 4.461406 3.044028 4.198876 2.868774 3.007333 5.392134 4.606618 0.000000 5.185835 5.576276 2.101979 0.996964 5.106730 4.129322 5.020607 2.673867 3.905131 2.654770 1.996164 6.028001 4.568625 5.941008 4.396010 2.363453 2.875718 4.990070 0.000000 1.6774491 0.8894326 0.6809847 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3253 LenP2D= 11809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 9.49D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -571.445345339573 -571.502841400104 -0.057496060531 -571.573511264713 -0.070669864609 -569.832866261553 1.740645003160 -571.424259937090 -1.591393675537 -571.623695420182 -0.199435483092 -571.632664493442 -0.008969073260 -571.632937844572 -0.000273351130 -571.632964585311 -0.000026740739 -571.632965917883 -0.000001332573 -571.633012769230 -0.000046851347 -571.633012717048 0.000000052182 -571.633012923391 -0.000000206343 -571.633012951718 -0.000000028327 -571.633012963547 -0.000000011829 -571.633012963729 -0.000000000182 -571.633012963761 -0.000000000033 -571.633012963765 -0.000000000004 -571.633012964 18 5.701138174852e+02 -2.593983860219e+03 8.253145281331e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.74471937e-02 1.13010974e+00 4.99795720e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020865540 -0.034053267 0.050484069 -0.022716533 0.024005774 -0.005163499 0.043086854 -0.037423796 -0.004356475 0.005040205 -0.002784065 -0.034903218 0.004562603 0.012641517 -0.009097490 0.001928293 0.003937930 -0.032595562 0.008229764 -0.000544550 0.011030837 -0.016411230 0.034345467 0.002791286 -0.006258182 0.008501105 0.008302303 0.009956342 -0.013637055 -0.002216075 -0.005865177 0.002865078 0.016889347 -0.009942569 -0.002512030 -0.005678666 0.002661704 -0.010907359 -0.002583986 -0.006011777 0.003570380 0.003802161 -0.002370811 0.007323248 0.001270450 -0.001025569 -0.007650338 0.011045223 -0.008297843 0.009569883 0.009078555 0.007485996 0.001595744 -0.015437826 0.016813468 0.001156335 -0.002661434 0.050484069 0.016214877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -571.663387080225 -571.663538672219 -0.000151591994 -571.663500682821 0.000037989397 -571.663553410965 -0.000052728144 -571.663554509168 -0.000001098203 -571.663508678196 0.000045830972 -571.663508261459 0.000000416737 -571.663508836745 -0.000000575287 -571.663508857075 -0.000000020329 -571.663508884886 -0.000000027812 -571.663508886144 -0.000000001258 -571.663508886183 -0.000000000039 -571.663508886205 -0.000000000023 -571.663508886 13 5.691386474250e+02 -2.573117955317e+03 8.152645517075e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811331 -18.797162 -18.790711 -18.757344 -10.021694 -9.996241 -9.991200 -9.989019 -9.961841 -9.955762 -9.953598 -1.003495 -0.980046 -0.961491 -0.925285 -0.779538 -0.703444 -0.677355 -0.633143 -0.587403 -0.577196 -0.511051 -0.482458 -0.465185 -0.456708 -0.444809 -0.431695 -0.414044 -0.401198 -0.390990 -0.376651 -0.367426 -0.350775 -0.323639 -0.305591 -0.296502 -0.273990 -0.268238 -0.245641 -0.234040 -0.219753 -0.135144 -0.054518 -0.005750 0.040355 0.050409 0.075748 0.083838 0.089459 0.103184 0.106127 0.127974 0.129050 0.139588 0.148655 0.161059 0.173211 0.194037 0.211537 0.228156 0.245172 0.261308 0.269510 0.278406 0.297049 0.307260 0.313776 0.326643 0.334765 0.345791 0.352625 0.364973 0.375183 0.397491 0.405238 0.426421 0.441889 0.462725 0.476279 0.500257 0.511650 0.554337 0.566010 0.594316 0.621100 0.634963 0.640982 0.708121 0.727739 0.743654 0.761582 0.801585 0.816023 0.831657 0.846055 0.883238 0.885421 0.914696 0.938267 0.960100 0.976166 0.997648 1.004658 1.049845 1.064438 1.108935 1.125443 1.181844 1.226755 1.266613 1.397822 1.553221 1.611573 1.641411 1.678761 22.263712 22.480452 22.519648 22.557081 22.576316 22.605297 22.690502 41.438809 41.465805 41.484675 41.518616 29.118077 29.118512 29.117147 29.118936 15.955196 15.958700 15.956350 15.955208 15.958937 15.954375 15.954098 2.276548 2.608912 2.531684 2.548255 1.720665 1.793572 1.917683 1.676659 1.471368 1.734361 1.428242 1.513845 1.651497 1.580355 1.455429 1.406457 1.461960 1.619744 2.091628 1.508572 1.657757 1.768300 2.080116 1.850761 2.022981 1.965000 2.116095 2.253404 2.383506 2.308433 1.997713 1.951717 2.083174 2.044293 1.660964 1.685705 1.658023 1.504885 1.515881 1.532724 2.210372 1.463540 1.642605 1.581650 1.436811 1.671930 1.625612 1.653499 1.726888 1.613838 1.477527 1.899225 1.923726 1.832267 1.881800 1.799652 1.635013 2.051070 2.176682 1.802397 2.339516 1.478994 1.809427 1.969882 2.034679 2.190310 1.864668 1.895637 2.207164 2.396881 2.045433 2.084557 2.471722 2.342204 2.431931 2.411735 2.541858 2.606466 2.617686 2.412583 2.645736 2.670222 2.861986 3.020626 2.936636 2.930006 2.818092 2.625830 3.010996 3.062353 2.761724 2.881929 2.842575 2.833791 2.757004 2.741066 2.749853 2.742538 2.696461 3.056437 5.042178 4.837703 5.045933 4.984126 57.420080 57.411027 57.409805 57.399864 57.381733 57.383377 57.387847 105.852222 105.847652 105.851838 105.843008 5.691386474250D+02 PT1376.400S Tue Jun 6 10:17:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C H H H H H H H H -0.243493 -0.411766 -0.156670 -0.429370 -0.199436 -0.210603 -0.105040 0.123407 -0.400314 0.310987 -0.462090 0.282851 0.265202 0.258937 0.256620 0.221019 0.199600 0.347112 0.353047 0.00000 -9.99624 -9.99120 -9.98902 -9.96184 -9.95576 -9.95360 -1.00349 -0.98005 -0.96149 -0.92528 -0.77954 -0.70344 -0.67735 -0.63314 -0.58740 -0.57720 -0.51105 -0.48246 -0.46518 -0.45671 -0.44481 -0.43170 -0.41404 -0.40120 -0.39099 -0.37665 -0.36743 -0.35077 -0.32364 -0.30559 -0.29650 -0.27399 -0.26824 -0.24564 -0.23404 -0.21975 -0.13514 -0.05452 -0.00575 0.04036 0.05041 0.07575 0.08384 0.08946 0.10318 0.10613 0.12797 0.12905 0.13959 0.14866 0.16106 0.17321 0.19404 0.21154 0.22816 0.24517 0.26131 0.26951 0.27841 0.29705 0.30726 0.31378 0.32664 0.33476 0.34579 0.35263 0.36497 0.37518 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13279 0.85886 0.98366 0.96862 1.11084 1.17207 1.00701 0.34174 0.37699 0.32017 1.13242 0.85939 0.95330 0.91120 1.16636 1.22498 1.02558 0.41360 0.47168 0.26334 1.13255 0.85913 0.97594 0.87710 1.14780 1.19927 1.01063 0.30397 0.38288 0.34965 1.13237 0.85947 0.94782 0.91144 1.22088 1.12288 1.08683 0.46646 0.35603 0.34140 1.17446 0.81400 0.76683 0.56656 0.92842 0.83601 0.79525 0.13964 0.02371 0.09623 1.17442 0.81395 0.76246 0.60547 0.86511 0.93450 0.77852 0.00003 0.16178 0.11389 1.17441 0.81402 0.74737 0.57765 0.91479 0.82793 0.82448 0.10965 0.00927 0.12430 1.17461 0.81378 0.79602 0.33756 0.88040 0.86073 0.73225 0.00859 0.07628 0.14383 1.17448 0.81396 0.75783 0.58513 0.90080 0.91652 0.75359 0.04938 0.18038 0.22886 1.17444 0.81390 0.76288 0.40143 0.92826 0.86532 0.78140 -0.11628 -0.04048 0.15209 1.17437 0.81420 0.73789 0.68060 0.82166 0.97303 0.80673 0.10938 0.24149 0.09274 0.51088 0.21565 0.50949 0.22029 0.51054 0.23310 0.51133 0.23440 0.51024 0.27190 0.51539 0.26406 0.48510 0.16483 0.47330 0.15526 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C H H H H H H H H -0.272754 -0.421848 -0.238913 -0.445580 -0.141114 -0.210113 -0.123873 0.175945 -0.360936 0.277030 -0.452087 0.273468 0.270227 0.256363 0.254267 0.217859 0.220556 0.350066 0.371436 0.00000 -8.24975863e-01 2.44588885e-01 2.37775591e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0969 0.6217 0.0604 2.1879 -74.4198 -68.8811 -60.9368 0.1228 5.4239 5.7783 -6.3406 -0.8019 7.1424 0.1228 5.4239 5.7783 -36.9632 -20.7295 -5.0716 -5.4962 -33.8406 13.6808 -3.7769 1.0973 3.3016 -6.7134 -1363.4084 -639.6125 -208.1732 -57.6770 -14.0512 -2.5450 4.4196 -3.1421 -27.1734 -392.2654 -233.5023 -129.3422 31.4074 18.0041 -14.0842 0 -571.6635089 9.456E-9 2.216E-4 -4.7140533,-0.5961696,5.3102229,0.0912712,4.0325098,4.2959876 C01 [X(C7H8O4)] -0.8249759 0.2445889 0.0237776 @ 0.000049248 0.000189706 -0.000598463 0.000091442 -0.000126141 0.000028900 0.000039522 -0.000055628 -0.000136904 -0.000129115 -0.000180454 0.000156150 0.000253941 -0.000376774 0.000163794 -0.000398203 -0.000258690 0.000642218 -0.000273937 0.000335962 0.000037770 0.000318251 0.000131465 0.000058172 0.000158159 0.000149312 -0.000233515 -0.000480454 0.000346309 0.000242193 0.000187585 -0.000305751 -0.000350943 -0.000029764 0.000106434 -0.000015394 0.000129604 0.000017804 -0.000073725 0.000067779 -0.000124365 0.000041193 -0.000014509 -0.000075459 0.000053478 0.000082781 -0.000006903 -0.000083729 0.000099590 -0.000094277 -0.000173331 0.000002546 0.000027811 -0.000054331 -0.000154466 0.000299639 0.000296468 148.0725 AuxInfo=1/0/N:9,11,10,7,8,5,6,4,2,3,1/CRV:1.3,3.3,5.3,10.1/rA:19OOO1OCCCC3C3C3CHHHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s8s9;s4s10;s5;s6;s7;s9;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000073055 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:9,11,10,7,8,5,6,4,2,3,1/CRV:1.3,3.3,5.3,10.1/rA:19OOO1OCCCC3C3C3CHHHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s8s9;s4s10;s5;s6;s7;s9;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28450.inp" -scrdir="/scratch/" chk=000073055-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 000073055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 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 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| 0.000588 0.000220 0.009086 0.004372 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.470887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 617.0512203596 126 296 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:9,11,10,7,8,5,6,4,2,3,1/CRV:1.3,3.3,5.3,10.1/rA:19OOO1OCCCC3C3C3CHHHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s8s9;s4s10;s5;s6;s7;s9;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.833629 0.000000 3.568359 5.052838 0.000000 5.398924 5.320262 2.832163 0.000000 1.500211 2.465134 3.742045 5.213645 0.000000 1.524986 3.575735 2.407034 4.483398 1.507615 0.000000 2.549861 1.484992 4.249805 4.831034 1.523056 2.626201 0.000000 2.556365 3.926596 1.273535 3.026033 2.591178 1.501223 2.997375 0.000000 3.072634 2.456199 3.634033 3.548357 2.550804 2.918913 1.512242 2.486795 0.000000 3.111342 3.491763 2.415132 2.475660 2.951697 2.568304 2.556395 1.490591 1.369795 0.000000 4.473811 4.756919 2.855224 1.468595 4.471828 3.928708 3.964156 2.558859 2.542116 1.522372 0.000000 2.201877 2.663097 4.578325 6.174215 1.097368 2.254353 2.223789 3.538584 3.516469 4.006996 5.527549 0.000000 2.214007 4.339875 2.619347 5.099814 2.273427 1.095462 3.590225 2.206066 3.982478 3.524636 4.762504 2.602631 0.000000 2.848067 2.039808 5.168660 5.685020 2.149122 3.419600 1.104571 3.895605 2.157217 3.344271 4.644471 2.625768 4.368504 0.000000 4.037134 2.828035 4.536379 3.809287 3.525650 4.015353 2.215851 3.486200 1.098224 2.138847 2.761577 4.408322 5.080584 2.495266 0.000000 4.567672 5.595167 2.961590 2.132035 4.914157 4.207781 4.594522 2.865307 3.243215 2.163833 1.110909 6.000179 4.979916 5.163021 3.500859 0.000000 5.111175 4.831647 3.931996 2.060910 4.993112 4.731350 4.164656 3.492039 2.654728 2.168777 1.102200 6.030203 5.653517 4.692890 2.410250 1.797934 0.000000 4.158047 0.992883 4.631556 4.764159 2.776448 3.524744 2.033994 3.658145 2.568582 3.305362 4.461406 3.044029 4.198877 2.868773 3.007333 5.392134 4.606617 0.000000 5.185835 5.576276 2.101979 0.996964 5.106730 4.129322 5.020607 2.673867 3.905131 2.654770 1.996164 6.028001 4.568625 5.941008 4.396009 2.363452 2.875717 4.990070 0.000000 C7H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:9,11,10,7,8,5,6,4,2,3,1/CRV:1.3,3.3,5.3,10.1/rA:19OOO1OCCCC3C3C3CHHHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s8s9;s4s10;s5;s6;s7;s9;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.6774489 0.8894326 0.6809847 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= 3403 NPrTT= 17646 LenC2= 3253 LenP2D= 11809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 9.49D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -571.492323153096 -571.539931132708 -0.047607979611 -571.599660730759 -0.059729598051 -570.979395903546 0.620264827213 -571.596797590992 -0.617401687446 -571.662741315965 -0.065943724973 -571.662987928715 -0.000246612750 -571.663454249258 -0.000466320543 -571.663464922400 -0.000010673142 -571.663466170023 -0.000001247623 -571.663501674305 -0.000035504283 -571.663501727361 -0.000000053056 -571.663501776843 -0.000000049482 -571.663501826528 -0.000000049685 -571.663501831222 -0.000000004694 -571.663501831598 -0.000000000376 -571.663501831610 -0.000000000012 -571.663501831625 -0.000000000015 -571.663501832 18 5.691386689067e+02 -2.573117919758e+03 8.152645286603e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33065817. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 2.36D+02 8.43D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 9.13D+01 1.77D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 3.72D-01 6.48D-02. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 2.10D-04 1.59D-03. 43 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 2.25D-08 1.64D-05. 4 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 3.58D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 6.29D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 277 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.009 -12.853 85.938 3.689 -6.171 63.137 212.922 -67.439 176.863 29.170 -17.481 120.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT564.900S Wed Jun 7 09:01:31 2017 -18.81134 -18.79716 -18.79071 -18.75735 -10.02169 -9.99624 -9.99119 -9.98901 -9.96184 -9.95576 -9.95360 -1.00349 -0.98004 -0.96149 -0.92529 -0.77954 -0.70344 -0.67735 -0.63314 -0.58740 -0.57720 -0.51105 -0.48245 -0.46518 -0.45671 -0.44481 -0.43170 -0.41404 -0.40120 -0.39099 -0.37665 -0.36742 -0.35077 -0.32364 -0.30559 -0.29650 -0.27399 -0.26824 -0.24564 -0.23404 -0.21976 -0.13514 -0.05452 -0.00575 0.04036 0.05041 0.07575 0.08383 0.08946 0.10318 0.10613 0.12798 0.12905 0.13959 0.14866 0.16106 0.17321 0.19404 0.21153 0.22817 0.24517 0.26129 0.26951 0.27845 0.29707 0.30728 0.31378 0.32663 0.33476 0.34578 0.35264 0.36497 0.37519 0.39750 0.40524 0.42641 0.44188 0.46272 0.47627 0.50027 0.51166 0.55432 0.56600 0.59433 0.62110 0.63496 0.64098 0.70811 0.72774 0.74366 0.76161 0.80158 0.81603 0.83165 0.84606 0.88323 0.88542 0.91470 0.93826 0.96010 0.97617 0.99765 1.00468 1.04985 1.06443 1.10896 1.12544 1.18184 1.22675 1.26661 1.39782 1.55323 1.61157 1.64142 1.67875 22.26372 22.48046 22.51965 22.55708 22.57632 22.60530 22.69050 41.43881 41.46580 41.48466 41.51862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C H H H H H H H H -0.272711 -0.421841 -0.238957 -0.445583 -0.141128 -0.210194 -0.123829 0.176172 -0.360905 0.276789 -0.451995 0.273453 0.270222 0.256366 0.254270 0.217830 0.220544 0.350063 0.371433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.272711 -0.071778 -0.238957 -0.074150 0.132325 0.060028 0.132537 0.176172 -0.106635 0.276789 -0.013621 0.00000 8.09145654e-01 -2.92977916e-01 1.81124835e-02 1.07008958e+02 -1.28526641e+01 8.59384973e+01 3.68893602e+00 -6.17065641e+00 6.31367692e+01 -12.1364 -6.6643 -0.0005 -0.0005 0.0008 13.5640 65.5228 79.4305 146.4563 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 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 65.5024 79.3929 146.4532 186.0043 219.9475 243.5208 304.0467 353.6873 362.7813 421.5759 447.9454 477.3532 507.8997 553.3834 574.1031 678.9124 717.7150 768.7341 797.4250 823.6827 858.6157 895.7743 947.5261 958.4428 984.2335 1007.5107 1054.8229 1094.4527 1128.5015 1180.1258 1185.4270 1208.1132 1244.0970 1314.4729 1321.4194 1341.0145 1348.6683 1365.6725 1376.9486 1394.3073 1460.4083 1564.1273 1638.5394 2962.1045 3044.0749 3081.8246 3116.4642 3122.6730 3145.2765 3474.4192 3538.6951 6.4613 7.0420 3.7797 4.6241 5.7641 5.6590 2.8445 1.3607 3.7089 5.2195 5.5967 5.6553 7.1463 3.7753 1.0946 4.9732 6.6651 5.9663 3.5768 5.4227 2.9321 1.8314 3.7574 3.5931 2.3780 1.5331 1.3608 1.8872 2.3833 1.1516 1.2086 1.2636 1.5544 1.5003 1.3227 1.9413 1.2167 2.7051 2.3060 1.3648 1.0954 8.8773 7.9037 1.0676 1.0838 1.0956 1.0888 1.0918 1.0934 1.0653 1.0667 0.0163 0.0262 0.0478 0.0943 0.1643 0.1977 0.1549 0.1003 0.2876 0.5465 0.6617 0.7593 1.0861 0.6812 0.2126 1.3506 2.0228 2.0774 1.3401 2.1676 1.2736 0.8658 1.9875 1.9447 1.3573 0.9169 0.8921 1.3318 1.7882 0.9450 1.0006 1.0866 1.4175 1.5274 1.3608 2.0569 1.3039 2.9725 2.5760 1.5633 1.3765 12.7960 12.5024 5.5190 5.9169 6.1308 6.2308 6.2725 6.3728 7.5770 7.8698 3.9835 6.2766 9.4690 1.1935 0.6039 2.8333 0.1261 79.5679 76.1918 2.5158 5.7270 7.5736 11.9661 2.5912 251.6336 7.7337 35.5547 6.5974 4.6428 34.5021 14.8977 12.4607 98.6342 43.8470 9.6974 22.7530 4.0240 32.2758 1.9199 46.9546 30.9781 14.9697 7.4366 0.9040 38.3990 1.2841 35.2067 19.9011 44.9617 42.2539 7.6351 155.0810 24.0019 49.1129 8.3357 16.6051 8.3669 8.2022 10.0105 30.0228 13.8049 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.05 0.07 -0.16 0.22 -0.13 0.23 -0.09 0.12 0.33 -0.06 0.12 -0.07 -0.03 -0.01 -0.12 -0.05 -0.03 -0.11 0.01 0.01 0.04 -0.05 0.02 0.07 -0.01 -0.04 -0.10 -0.02 -0.05 -0.07 -0.02 -0.10 -0.11 -0.06 -0.05 -0.20 -0.09 -0.07 -0.17 -0.07 0.18 0.18 0.00 -0.07 -0.17 0.01 -0.25 0.03 -0.01 -0.17 -0.30 0.34 -0.25 0.10 -0.09 0.19 0.12 -0.14 -0.04 0.09 0.24 0.06 0.02 0.03 -0.08 -0.19 -0.26 0.25 0.27 0.02 0.02 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