Gaussian 09 GINC-KIMIK2034 CBGUSER 000168447 EM64L-G09RevD.01 8-Sep-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 116.0737 0 1 AuxInfo=1/0/N:7,9,5,3,4,6,8,1,2/CRV:2.3,6.3,7.3,9.1/rA:21OO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22280.inp" -scrdir="/scratch/" chk=000168447.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 000168447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 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 (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 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 8 21 8 4 5 10 11 6 12 13 7 14 15 8 9 16 17 18 19 20 1.3531 0.9809 1.2217 1.5323 1.5292 1.0971 1.0975 1.5069 1.0985 1.0965 1.5206 1.0962 1.0962 1.4857 1.3417 1.0945 1.0946 1.0946 1.0857 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 8 5 5 5 16 16 17 1 1 2 6 6 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 21 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 9 9 16 17 18 17 18 18 2 6 6 19 20 20 112.0063 111.2252 109.9981 109.7408 109.4416 109.4043 106.9315 112.143 108.8741 110.5274 109.3166 110.5266 105.1991 111.4851 109.8336 109.8892 109.2149 109.0664 107.2509 121.1772 122.0918 116.7159 110.2565 111.0053 110.9892 108.0799 108.0867 108.3177 123.6051 110.9408 125.4539 120.6774 122.8065 116.516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 12 12 13 13 3 3 3 14 14 14 15 15 15 4 4 9 9 4 4 8 8 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 2 6 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 1 2 1 2 19 20 19 20 0.0482 179.9136 -178.823 -57.7226 57.3562 59.7559 -179.1437 -64.0649 -57.6225 63.4779 178.5567 178.7267 -60.0776 57.6807 -59.5277 61.6679 179.4262 57.3295 178.5251 -63.7166 -85.3496 93.1951 153.8051 -27.6501 38.4716 -142.9837 179.9222 -60.3386 60.1849 58.3668 178.106 -61.3705 -58.5529 61.1863 -178.2902 -1.2331 178.6292 -179.8529 0.0094 0.5652 -179.3467 179.1714 -0.7405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2937 LenP2D= 10478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.60D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00350 0.00380 0.00494 0.00872 0.01499 0.02310 0.02848 0.02917 0.03576 0.03609 0.04307 0.04817 0.04907 0.05509 0.05550 0.05614 0.06053 0.08214 0.08403 0.09364 0.12197 0.12239 0.12934 0.14035 0.15999 0.16001 0.16003 0.16081 0.16267 0.21704 0.21952 0.22595 0.23927 0.25252 0.25890 0.27546 0.29003 0.29680 0.31302 0.32123 0.33466 0.33960 0.33987 0.34076 0.34105 0.34205 0.34283 0.34297 0.34386 0.35313 0.35416 0.36331 0.47891 0.51803 0.58498 0.92658 RFO step: Lambda=-1.25786177D-07. 1 2 0.00060193 0.00000031 0.00000159 0.00000157 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 A34 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 2.66135 1.88078 2.37121 2.93720 2.92052 2.09109 2.09507 2.86949 2.09224 2.09090 2.91721 2.09571 2.09650 2.83249 2.57569 2.08918 2.09080 2.09049 2.07025 2.07028 1.89263 1.95854 1.90510 1.90703 1.90892 1.91381 1.86822 1.97745 1.90209 1.89145 1.89968 1.91501 1.87547 1.96698 1.90330 1.90914 1.91255 1.91213 1.85644 2.08799 2.15936 2.03582 1.94521 1.93838 1.93669 1.88115 1.88149 1.87816 2.11097 1.95656 2.21558 2.11451 2.10807 2.06061 0.00383 -3.12576 3.13997 -1.02553 1.01036 1.02095 3.13863 -1.10866 -1.01666 1.10103 3.13692 3.13954 -1.01570 1.00796 -1.02682 1.10113 3.12479 1.01685 -3.13838 -1.11473 -1.29143 1.84332 2.87272 -0.27571 0.82497 -2.32346 3.13894 -1.04646 1.04187 1.01622 3.11401 -1.08085 -1.01435 1.08344 -3.11142 -0.09151 3.06296 3.05644 -0.07227 0.01956 -3.12327 -3.12869 0.01167 -0.00011 0.00001 0.00024 0.00000 0.00002 0.00004 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00006 0.00005 0.00009 0.00001 0.00004 0.00006 0.00007 0.00004 0.00003 0.00006 0.00004 0.00006 0.00006 0.00014 0.00003 0.00005 0.00006 0.00006 0.00005 0.00005 0.00004 0.00002 -0.00007 0.00009 -0.00002 0.00001 -0.00004 -0.00004 0.00005 -0.00006 -0.00002 -0.00003 0.00010 -0.00001 -0.00003 -0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00007 0.00004 0.00000 0.00003 -0.00004 0.00001 -0.00008 0.00002 -0.00004 -0.00005 0.00007 0.00003 0.00001 0.00013 0.00005 0.00004 0.00016 0.00014 0.00014 0.00011 0.00005 0.00005 0.00002 0.00000 0.00000 -0.00003 0.00069 0.00073 0.00066 0.00070 0.00057 0.00060 0.00002 0.00003 0.00001 0.00004 0.00006 0.00003 0.00003 0.00004 0.00002 -0.00045 -0.00035 -0.00048 -0.00038 0.00010 0.00003 0.00013 0.00007 -0.00032 -0.00003 0.00016 -0.00002 0.00004 0.00005 -0.00003 0.00005 -0.00003 -0.00005 0.00004 0.00000 -0.00001 0.00009 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00016 0.00007 -0.00002 -0.00002 -0.00005 -0.00014 -0.00011 0.00019 -0.00008 -0.00004 -0.00003 0.00007 0.00003 0.00000 -0.00002 0.00004 0.00001 -0.00007 -0.00012 0.00019 -0.00008 0.00007 -0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00022 -0.00003 -0.00019 0.00006 0.00000 -0.00006 0.00018 -0.00006 0.00011 0.00013 0.00027 -0.00002 0.00000 0.00015 0.00013 0.00015 0.00030 -0.00020 -0.00012 -0.00021 -0.00002 0.00005 -0.00003 -0.00024 -0.00016 -0.00025 0.00012 -0.00033 -0.00003 -0.00047 -0.00008 -0.00052 0.00009 0.00013 0.00006 0.00004 0.00007 0.00001 0.00009 0.00012 0.00006 -0.00079 -0.00104 -0.00038 -0.00063 -0.00010 0.00064 -0.00053 0.00021 -0.00026 0.00002 0.00025 -0.00001 0.00008 0.00012 0.00004 0.00009 0.00000 0.00001 0.00008 0.00006 0.00005 0.00023 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00003 0.00005 0.00018 0.00000 0.00007 -0.00005 -0.00004 -0.00018 -0.00015 0.00025 -0.00013 -0.00005 -0.00006 0.00017 0.00002 -0.00002 -0.00003 0.00006 0.00004 -0.00007 -0.00015 0.00024 -0.00010 0.00007 -0.00005 -0.00004 0.00003 0.00002 -0.00003 0.00016 0.00002 -0.00018 0.00009 -0.00005 -0.00004 0.00010 -0.00004 0.00007 0.00008 0.00034 0.00001 0.00002 0.00028 0.00018 0.00019 0.00046 -0.00006 0.00002 -0.00010 0.00003 0.00011 -0.00001 -0.00024 -0.00016 -0.00028 0.00081 0.00040 0.00063 0.00022 0.00049 0.00009 0.00011 0.00016 0.00007 0.00008 0.00013 0.00004 0.00011 0.00016 0.00007 -0.00124 -0.00139 -0.00086 -0.00101 0.00000 0.00067 -0.00040 0.00028 2.66109 1.88081 2.37146 2.93719 2.92060 2.09121 2.09511 2.86958 2.09224 2.09091 2.91730 2.09576 2.09656 2.83272 2.57568 2.08921 2.09083 2.09053 2.07029 2.07031 1.89269 1.95872 1.90510 1.90711 1.90887 1.91377 1.86805 1.97730 1.90234 1.89131 1.89963 1.91494 1.87565 1.96700 1.90328 1.90912 1.91261 1.91216 1.85637 2.08784 2.15961 2.03572 1.94527 1.93834 1.93665 1.88118 1.88151 1.87814 2.11113 1.95658 2.21541 2.11460 2.10802 2.06056 0.00393 -3.12580 3.14004 -1.02546 1.01071 1.02096 3.13865 -1.10837 -1.01647 1.10122 3.13738 3.13948 -1.01568 1.00786 -1.02679 1.10124 3.12477 1.01661 -3.13855 -1.11501 -1.29062 1.84373 2.87335 -0.27549 0.82547 -2.32337 3.13905 -1.04630 1.04194 1.01630 3.11414 -1.08081 -1.01424 1.08360 -3.11135 -0.09275 3.06157 3.05558 -0.07329 0.01956 -3.12260 -3.12908 0.01195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000031 0.003515 0.000602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.186375e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 8 21 8 4 5 10 11 6 12 13 7 14 15 8 9 16 17 18 19 20 1.4083 0.9953 1.2548 1.5543 1.5455 1.1066 1.1087 1.5185 1.1072 1.1065 1.5437 1.109 1.1094 1.4989 1.363 1.1055 1.1064 1.1062 1.0955 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 8 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 8 5 5 5 16 16 17 1 1 2 6 6 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 21 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 9 9 16 17 18 17 18 18 2 6 6 19 20 20 108.44 112.2159 109.1541 109.265 109.3729 109.6534 107.0414 113.2998 108.9819 108.3719 108.8439 109.7217 107.4568 112.6996 109.0511 109.3859 109.5808 109.5569 106.3664 119.6327 123.7224 116.6438 111.4521 111.0611 110.9642 107.7821 107.8014 107.6108 120.95 112.1025 126.9434 121.1523 120.7835 118.0642 -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 = 0.0001|-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 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 21 21 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 12 12 13 13 3 3 3 14 14 14 15 15 15 4 4 9 9 4 4 8 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 2 6 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 1 2 1 2 19 20 19 0.2196 -179.0928 179.9069 -58.7588 57.8895 58.496 179.8303 -63.5214 -58.2502 63.0842 179.7325 179.8821 -58.1951 57.7517 -58.8326 63.0902 179.037 58.261 -179.8162 -63.8694 -73.9935 105.6147 164.5947 -15.7971 47.2675 -133.1243 179.848 -59.9575 59.6947 58.225 178.4195 -61.9283 -58.1181 62.0764 -178.2713 -5.2433 175.4945 175.1213 -4.1409 1.1205 -178.9502 -179.2606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,5,3,4,6,8,1,2/CRV:2.3,6.3,7.3,9.1/rA:21OO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270105 0.000000 3.334234 4.479782 0.000000 2.749704 3.750373 1.532312 0.000000 4.440285 5.905301 1.529210 2.526484 0.000000 2.339967 2.409495 2.521766 1.506883 3.873202 0.000000 5.454757 6.877553 2.520689 3.880388 1.520559 5.041891 0.000000 1.353133 1.221691 3.388315 2.606944 4.749099 1.485741 5.801182 0.000000 3.560979 2.804947 3.363181 2.493823 4.697154 1.341709 5.780482 2.408313 0.000000 2.855856 4.181859 1.097055 2.168248 2.158424 2.772962 2.756146 3.149557 3.774555 0.000000 4.033916 4.692836 1.097483 2.165290 2.158265 2.752590 2.738319 3.771173 3.175989 1.763314 0.000000 3.760914 4.513047 2.154917 1.098487 2.736749 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85944 0.95062 0.86978 1.22011 1.00808 1.25377 0.42951 0.19455 0.49248 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12.5540 8.0207 -1.6904 -0.9871 -3.5720 -1900.5565 -308.0934 -166.2657 -8.6918 9.2165 -50.0433 -3.1007 -8.9088 -1.3348 -320.2830 -331.0049 -92.1279 -16.3699 -4.4328 -5.4257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,5,3,4,6,8,1,2/CRV:2.3,6.3,7.3,9.1/rA:21OO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318523 0.000000 3.209588 4.445492 0.000000 2.782215 3.796053 1.554300 0.000000 4.339342 5.899989 1.545472 2.573094 0.000000 2.412175 2.466169 2.566844 1.518471 3.935265 0.000000 5.296176 6.844430 2.571557 3.955233 1.543722 5.138097 0.000000 1.408327 1.254793 3.312341 2.608280 4.709004 1.498889 5.744869 0.000000 3.650231 2.873475 3.542050 2.541958 4.875393 1.362997 6.039960 2.436544 0.000000 2.621766 4.075696 1.106560 2.183797 2.178883 2.802563 2.805433 3.013213 3.943521 0.000000 3.902460 4.640569 1.108662 2.186795 2.184068 2.803247 2.806144 3.679268 3.415219 1.781197 0.000000 3.841434 4.598030 2.182006 1.107164 2.798787 2.148858 4.236590 3.503887 2.651146 3.092659 2.529586 0.000000 2.534016 4.037330 2.173520 1.106459 2.782000 2.159613 4.222548 2.805900 3.316489 2.520269 3.089250 1.784671 0.000000 4.173621 6.042414 2.176525 2.793771 1.109002 4.211179 2.181849 4.807211 5.305977 2.524190 3.094802 3.122798 2.543739 0.000000 5.078681 6.442917 2.181179 2.795652 1.109422 4.215596 2.181853 5.254796 4.931688 3.093794 2.539957 2.563577 3.103081 1.775972 0.000000 6.186300 7.856805 3.535510 4.770812 2.203098 6.072191 1.105547 6.718140 6.971843 3.819676 3.823208 4.922835 4.905637 2.529681 2.528845 0.000000 5.784059 7.021241 2.839872 4.282528 2.198811 5.305717 1.106401 6.010554 6.012672 3.173295 2.622199 4.459583 4.792674 3.108781 2.548833 1.787028 0.000000 5.003776 6.654192 2.836260 4.280727 2.197463 5.302169 1.106241 5.621597 6.325003 2.618372 3.165905 4.803818 4.448089 2.546487 3.107910 1.787118 1.785637 0.000000 4.552120 3.968924 3.757635 2.791853 4.888137 2.145429 6.068369 3.457693 1.095532 4.411874 3.492443 2.453267 3.656383 5.415618 4.702091 6.921426 5.950444 6.531794 0.000000 4.007847 2.545507 4.455529 3.537310 5.870053 2.141597 6.960030 2.626305 1.095547 4.685156 4.269893 3.739644 4.220592 6.289270 5.993174 7.936420 6.890878 7.151574 1.878752 0.000000 0.995268 2.372144 4.106226 3.775850 5.204787 3.266961 6.030959 1.964857 4.385812 3.371994 4.751431 4.831018 3.486724 4.987889 6.009388 6.914834 6.528574 5.597499 5.365699 4.547920 0.000000 2.9279391 0.7531478 0.6533371 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2935 LenP2D= 10443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.61D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.553092254634 -423.561717128778 -0.008624874143 -423.731701576522 -0.169984447745 -423.087440276874 0.644261299648 -423.765028721696 -0.677588444822 -423.830375575950 -0.065346854254 -423.831024990636 -0.000649414686 -423.831090123281 -0.000065132645 -423.831104657852 -0.000014534570 -423.831106622181 -0.000001964329 -423.831113002332 -0.000006380151 -423.831113055412 -0.000000053080 -423.831113041888 0.000000013524 -423.831113072247 -0.000000030359 -423.831113075280 -0.000000003033 -423.831113075312 -0.000000000032 -423.831113075319 -0.000000000007 -423.831113075 17 4.223109616434e+02 -1.877306317390e+03 5.873179296173e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22517046. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.29418589e-01 -1.16381661e-01 2.88887242e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020710953 -0.027438088 0.013351725 0.047505529 -0.001926266 -0.021283480 -0.002254969 -0.002223049 0.005104268 0.004159747 0.001555647 0.002969410 0.000890175 -0.000926744 -0.003814990 -0.004871528 -0.004455818 0.006105677 -0.005826847 -0.001086073 0.000556836 -0.027700603 0.023530583 0.008623424 0.004431576 0.018183773 -0.004244579 0.002118791 -0.005622626 -0.003118725 0.000797990 0.005081230 -0.004627348 -0.001091304 0.006628032 0.000647711 -0.000322185 -0.006853986 0.001246913 0.001334519 -0.004603732 0.006330387 -0.000572632 0.006482800 0.005269645 -0.007896631 -0.001281850 0.000799878 -0.000982557 0.004610509 -0.005648085 0.000812217 -0.005858445 -0.004344833 -0.003915566 0.006236710 0.001818531 0.006543222 -0.001836900 -0.003501998 0.007552009 -0.008195709 -0.002240369 0.047505529 0.010368776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.838546360632 -423.838587724477 -0.000041363845 -423.838587661789 0.000000062688 -423.838587959167 -0.000000297378 -423.838588066570 -0.000000107403 -423.838588089081 -0.000000022511 -423.838588089837 -0.000000000756 -423.838588089927 -0.000000000089 -423.838588089935 -0.000000000008 -423.838588090 9 4.217151720099e+02 -1.865526146900e+03 5.818088413943e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22515733. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.811569 -18.764656 -10.037509 -9.934986 -9.914520 -9.902476 -9.891177 -9.891008 -9.881003 -1.015509 -0.934012 -0.751934 -0.707040 -0.647988 -0.609373 -0.570105 -0.517916 -0.505856 -0.443096 -0.423687 -0.406789 -0.401072 -0.385119 -0.374457 -0.360985 -0.355765 -0.342169 -0.324357 -0.306762 -0.297101 -0.284248 -0.281818 -0.273676 -0.240726 -0.233645 -0.092572 0.019732 0.037454 0.085263 0.098368 0.109888 0.123353 0.128461 0.130688 0.154301 0.157186 0.162459 0.174578 0.179225 0.184726 0.195254 0.202297 0.208168 0.233968 0.241050 0.249632 0.259490 0.270855 0.275592 0.296915 0.305188 0.320898 0.327944 0.338861 0.345120 0.361340 0.384701 0.410081 0.436275 0.439694 0.460580 0.463350 0.483281 0.496806 0.518121 0.558005 0.590047 0.612239 0.630716 0.688481 0.696094 0.765838 0.785848 0.800423 0.835838 0.856778 0.904128 0.934559 0.971532 0.978841 1.011243 1.027511 1.055342 1.071895 1.089571 1.107408 1.142125 1.183334 1.200238 1.211920 1.237505 1.335750 1.459255 1.583272 1.722724 22.338510 22.520174 22.539512 22.615791 22.660832 22.673025 22.681987 41.461033 41.544184 29.116139 29.117125 15.957009 15.955714 15.955158 15.956923 15.959354 15.957939 15.957724 2.505854 2.851250 1.504426 1.408037 1.434575 1.707016 1.478539 1.252073 1.661992 1.183586 1.717393 1.514725 1.413324 1.435315 1.174803 1.486943 1.236420 1.548120 1.477960 1.149593 1.320441 1.326224 1.509990 1.802336 1.396647 2.426920 1.785412 2.002468 1.547781 0.962567 1.147648 1.136893 1.822691 1.052060 1.178760 1.270139 1.321516 1.226721 1.074451 0.964267 1.272454 1.320926 1.649433 1.168703 1.457695 1.292345 1.400010 1.353200 1.668087 1.261342 1.789648 1.235257 1.394033 1.367911 1.395066 1.710063 1.618670 1.885000 2.056406 2.243171 2.162533 2.430051 2.206848 2.271555 2.024695 2.161799 2.247654 2.566071 2.183363 2.138831 2.575290 2.255868 2.775379 2.642004 2.551886 3.065201 3.024349 3.046702 3.110180 2.918497 2.895369 2.964368 2.514737 2.880387 2.794835 2.597624 2.596449 2.590392 2.552723 2.613546 2.654533 2.787184 2.752445 2.853326 4.892532 5.193517 57.408524 57.401748 57.402816 57.405166 57.388535 57.378582 57.390669 105.853210 105.841440 4.217151720099D+02 PT568S Fri Sep 8 18:26:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.410617 -0.228311 -0.377142 -0.498030 -0.353630 0.387486 -0.699629 0.072956 -0.681930 0.221136 0.207492 0.204175 0.231749 0.205931 0.199414 0.218519 0.212360 0.213870 0.230650 0.262031 0.381517 0.00000 -9.90248 -9.89118 -9.89101 -9.88100 -1.01551 -0.93401 -0.75193 -0.70704 -0.64799 -0.60937 -0.57010 -0.51792 -0.50586 -0.44310 -0.42369 -0.40679 -0.40107 -0.38512 -0.37446 -0.36098 -0.35576 -0.34217 -0.32436 -0.30676 -0.29710 -0.28425 -0.28182 -0.27368 -0.24073 -0.23365 -0.09257 0.01973 0.03745 0.08526 0.09837 0.10989 0.12335 0.12846 0.13069 0.15430 0.15719 0.16246 0.17458 0.17922 0.18473 0.19525 0.20230 0.20817 0.23397 0.24105 0.24963 0.25949 0.27085 0.27559 0.29691 0.30519 0.32090 0.32794 0.33886 0.34512 0.36134 0.38470 0.41008 0.43628 0.43969 0.46058 0.46335 0.48328 0.49681 0.51812 0.55801 0.59005 0.61224 0.63072 0.68848 0.69609 0.76584 0.78585 0.80042 0.83584 0.85678 0.90413 0.93456 0.97153 0.97884 1.01124 1.02751 1.05534 1.07189 1.08957 1.10741 1.14212 1.18333 1.20024 1.21192 1.23750 1.33575 1.45925 1.58327 1.72272 22.33851 22.52017 22.53951 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85936 0.95356 0.89460 1.20358 0.98984 1.24867 0.43506 0.21403 0.50024 1.13254 0.85915 0.97637 0.85399 1.04225 1.30134 1.03022 0.24535 0.45826 0.34684 1.17432 0.81425 0.72680 0.61385 0.85187 0.92320 0.87349 0.05302 0.20158 0.13657 1.17426 0.81416 0.72220 0.68941 0.84785 0.93592 0.89142 0.06149 0.19159 0.15951 1.17431 0.81430 0.72532 0.60505 0.85522 0.91271 0.88207 0.05911 0.17872 0.13416 1.17446 0.81400 0.76245 0.36683 0.88361 0.89528 0.78759 -0.13708 -0.10355 0.14004 1.17426 0.81437 0.72484 0.68552 0.89414 0.91300 0.89262 0.18583 0.22485 0.18553 1.17468 0.81384 0.80829 0.27375 0.83626 0.84644 0.74646 0.11479 0.14966 0.16318 1.17446 0.81412 0.75662 0.66542 0.91944 0.93587 0.74225 0.24631 0.16932 0.24509 0.51271 0.26325 0.51340 0.28572 0.51281 0.28726 0.50902 0.26945 0.51383 0.28744 0.51426 0.29187 0.51124 0.27235 0.51082 0.27822 0.51074 0.27681 0.51281 0.25397 0.50729 0.23488 0.47331 0.14633 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.431319 -0.246314 -0.368946 -0.487823 -0.340973 0.416374 -0.694958 0.072658 -0.668912 0.224042 0.200875 0.199924 0.221529 0.198735 0.193877 0.216407 0.210955 0.212457 0.233222 0.257829 0.380360 0.00000 -7.01265480e-01 6.20479538e-02 3.01382247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7824 0.1577 0.7660 1.9465 -62.9219 -47.1160 -57.3412 -1.1400 2.2751 0.1471 -7.1288 8.6770 -1.5482 -1.1400 2.2751 0.1471 2.3128 -12.9742 4.2274 26.8032 0.5594 12.7354 6.9631 -1.7381 -0.2490 -2.6988 -1883.9273 -332.6991 -168.2873 -17.9574 20.9832 -64.3004 -9.7981 0.0041 -18.9570 -332.7659 -336.6747 -99.4273 -21.1364 -3.6023 -12.7769 0 -423.8385881 6.398E-9 5.699E-5 -5.3001231,6.4511391,-1.1510159,-0.847573,1.6914911,0.1093342 C01 [X(C7H12O2)] -0.7012655 0.062048 0.3013822 @ 0.000033044 0.000116464 -0.000024232 0.000206919 0.000023484 -0.000122601 0.000020474 0.000021749 0.000051859 -0.000044103 0.000000228 0.000028106 -0.000008912 -0.000013908 -0.000029728 -0.000012149 0.000102147 0.000004133 -0.000018922 -0.000008118 0.000009187 -0.000237182 -0.000166927 0.000147064 0.000013289 -0.000015333 0.000011134 0.000011993 -0.000032541 -0.000022630 -0.000002787 -0.000010294 -0.000020214 0.000015137 0.000011071 -0.000009297 0.000004418 -0.000010512 -0.000020146 0.000007208 -0.000005114 0.000022458 -0.000000763 0.000008262 0.000013770 -0.000004938 -0.000010280 0.000006210 0.000002683 -0.000005012 -0.000006268 0.000008502 -0.000017196 0.000001977 -0.000006908 0.000015075 -0.000014792 -0.000003249 0.000000060 -0.000026209 0.000016248 -0.000003304 0.000000218 116.0737 AuxInfo=1/0/N:7,9,5,3,4,6,8,1,2/CRV:2.3,6.3,7.3,9.1/rA:21OO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000168447 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:7,9,5,3,4,6,8,1,2/CRV:2.3,6.3,7.3,9.1/rA:21OO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22774.inp" -scrdir="/scratch/" chk=000168447-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 000168447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000256 0.000063 0.022711 0.007382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.343737e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 438.1635490869 114 264 114 35 35 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 21 21 21 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 0 116.0737 AuxInfo=1/0/N:7,9,5,3,4,6,8,1,2/CRV:2.3,6.3,7.3,9.1/rA:21OO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318523 0.000000 3.209588 4.445491 0.000000 2.782215 3.796052 1.554301 0.000000 4.339342 5.899989 1.545473 2.573094 0.000000 2.412175 2.466169 2.566844 1.518470 3.935265 0.000000 5.296176 6.844430 2.571557 3.955233 1.543722 5.138097 0.000000 1.408327 1.254792 3.312341 2.608280 4.709005 1.498890 5.744869 0.000000 3.650231 2.873475 3.542050 2.541958 4.875394 1.362997 6.039960 2.436544 0.000000 2.621766 4.075696 1.106560 2.183797 2.178883 2.802563 2.805433 3.013212 3.943521 0.000000 3.902460 4.640569 1.108662 2.186795 2.184068 2.803247 2.806144 3.679268 3.415219 1.781198 0.000000 3.841433 4.598030 2.182007 1.107164 2.798787 2.148857 4.236590 3.503887 2.651145 3.092659 2.529587 0.000000 2.534016 4.037329 2.173520 1.106459 2.782001 2.159613 4.222549 2.805900 3.316488 2.520269 3.089251 1.784670 0.000000 4.173621 6.042413 2.176525 2.793772 1.109002 4.211179 2.181849 4.807211 5.305977 2.524190 3.094802 3.122798 2.543739 0.000000 5.078680 6.442916 2.181178 2.795652 1.109422 4.215596 2.181854 5.254796 4.931687 3.093794 2.539957 2.563577 3.103080 1.775971 0.000000 6.186300 7.856805 3.535510 4.770812 2.203098 6.072191 1.105546 6.718140 6.971843 3.819676 3.823208 4.922835 4.905637 2.529682 2.528846 0.000000 5.784059 7.021241 2.839872 4.282528 2.198811 5.305716 1.106402 6.010554 6.012672 3.173296 2.622199 4.459584 4.792675 3.108781 2.548834 1.787028 0.000000 5.003776 6.654192 2.836260 4.280727 2.197464 5.302169 1.106241 5.621597 6.325003 2.618373 3.165905 4.803819 4.448089 2.546487 3.107910 1.787117 1.785638 0.000000 4.552120 3.968925 3.757636 2.791853 4.888137 2.145429 6.068369 3.457694 1.095532 4.411874 3.492444 2.453267 3.656382 5.415618 4.702091 6.921426 5.950443 6.531795 0.000000 4.007847 2.545507 4.455529 3.537310 5.870053 2.141597 6.960030 2.626305 1.095547 4.685156 4.269893 3.739643 4.220591 6.289269 5.993173 7.936420 6.890878 7.151574 1.878752 0.000000 0.995268 2.372143 4.106227 3.775851 5.204788 3.266962 6.030960 1.964857 4.385812 3.371994 4.751432 4.831018 3.486725 4.987889 6.009388 6.914834 6.528575 5.597500 5.365700 4.547921 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:7,9,5,3,4,6,8,1,2/CRV:2.3,6.3,7.3,9.1/rA:21OO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9279389 0.7531478 0.6533371 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= 3081 NPrTT= 15450 LenC2= 2935 LenP2D= 10443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.61D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.571529788333 -423.550861951845 0.020667836487 -423.719721355613 -0.168859403767 -423.159620582446 0.560100773167 -423.791242407955 -0.631621825509 -423.837153266845 -0.045910858891 -423.838437690397 -0.001284423552 -423.838587033786 -0.000149343389 -423.838606315308 -0.000019281522 -423.838608603794 -0.000002288486 -423.838586987445 0.000021616349 -423.838587048345 -0.000000060900 -423.838587022431 0.000000025914 -423.838587071222 -0.000000048791 -423.838587074436 -0.000000003214 -423.838587074496 -0.000000000060 -423.838587074514 -0.000000000019 -423.838587074515 0.000000000000 -423.838587075 18 4.217152469062e+02 -1.865526301506e+03 5.818089184379e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22515925. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22512560. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 1.49D+02 8.80D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 7.03D+01 1.76D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 1.45D-01 1.01D-01. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 4.83D-05 1.03D-03. 28 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 6.19D-09 8.65D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 2.53D-13 4.66D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.968 5.861 91.182 -7.672 -3.657 60.473 144.557 14.942 169.996 -25.761 -14.536 100.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.900S Fri Sep 8 18:28:39 2017 -18.81156 -18.76465 -10.03750 -9.93498 -9.91451 -9.90248 -9.89118 -9.89101 -9.88100 -1.01551 -0.93401 -0.75193 -0.70704 -0.64799 -0.60937 -0.57011 -0.51792 -0.50585 -0.44310 -0.42369 -0.40679 -0.40107 -0.38512 -0.37446 -0.36098 -0.35577 -0.34217 -0.32436 -0.30676 -0.29710 -0.28425 -0.28182 -0.27368 -0.24072 -0.23364 -0.09257 0.01973 0.03745 0.08526 0.09837 0.10989 0.12336 0.12846 0.13069 0.15430 0.15718 0.16246 0.17458 0.17922 0.18473 0.19526 0.20230 0.20816 0.23397 0.24105 0.24963 0.25949 0.27085 0.27559 0.29691 0.30519 0.32089 0.32793 0.33886 0.34511 0.36134 0.38470 0.41009 0.43628 0.43971 0.46058 0.46337 0.48329 0.49679 0.51812 0.55802 0.59005 0.61224 0.63071 0.68849 0.69611 0.76584 0.78585 0.80043 0.83584 0.85678 0.90413 0.93456 0.97151 0.97884 1.01123 1.02751 1.05534 1.07190 1.08957 1.10741 1.14212 1.18333 1.20023 1.21192 1.23750 1.33575 1.45926 1.58327 1.72271 22.33851 22.52017 22.53951 22.61579 22.66083 22.67301 22.68199 41.46103 41.54419 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 O O C C C C C C C H H H H H H H H H H H H -0.431324 -0.246310 -0.369020 -0.487868 -0.340920 0.416490 -0.695022 0.072656 -0.668971 0.224053 0.200894 0.199923 0.221534 0.198729 0.193874 0.216424 0.210972 0.212470 0.233214 0.257840 0.380362 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.050962 -0.246310 0.055927 -0.066411 0.051683 0.416490 -0.055156 0.072656 -0.177917 0.00000 -7.01133579e-01 1.13030208e-01 2.86678478e-01 9.59679238e+01 5.86102958e+00 9.11817197e+01 -7.67182806e+00 -3.65714727e+00 6.04725654e+01 -14.1658 -4.6951 -0.0010 -0.0007 -0.0005 12.3530 54.1410 57.8024 68.4321 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 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 54.1358 57.6419 68.3950 118.7735 133.2989 229.0803 243.5582 288.3193 345.1403 374.7151 440.5562 495.6260 556.0586 627.6796 675.1044 729.4737 741.9452 786.1013 796.4431 896.9976 924.5057 941.7891 996.5087 1021.4224 1047.6881 1070.1409 1088.7162 1107.1430 1202.6119 1229.9848 1256.6673 1280.4813 1291.3057 1319.0379 1332.7195 1347.9997 1390.8482 1414.6679 1462.0170 1467.8710 1477.5601 1478.3171 1487.7059 1625.2332 1651.2546 2964.9187 2973.3621 2979.7323 2990.8260 3009.7309 3036.2481 3060.3313 3071.8963 3072.4507 3102.3604 3214.1661 3519.5680 7.5113 4.0915 1.6502 2.8064 2.6246 1.5552 1.7113 3.7240 3.1361 2.9309 2.7114 3.7585 3.5821 1.3666 1.5626 1.3116 2.0847 2.3786 1.2590 1.7915 1.2413 2.0142 1.3814 3.2653 2.6185 2.5662 1.4355 2.1304 1.6776 1.5890 1.3067 1.2224 1.0667 1.3894 2.8345 1.5835 1.2133 1.1771 1.0994 1.0679 1.0687 1.0442 1.0817 7.3489 5.9578 1.0585 1.0370 1.0602 1.0607 1.0976 1.1004 1.1038 1.0999 1.1009 1.0616 1.1156 1.0640 0.0130 0.0080 0.0045 0.0233 0.0275 0.0481 0.0598 0.1824 0.2201 0.2425 0.3101 0.5440 0.6526 0.3172 0.4196 0.4112 0.6762 0.8660 0.4705 0.8493 0.6251 1.0526 0.8082 2.0072 1.6934 1.7315 1.0025 1.5386 1.4296 1.4163 1.2158 1.1809 1.0480 1.4243 2.9662 1.6953 1.3829 1.3879 1.3846 1.3556 1.3747 1.3446 1.4105 11.4368 9.5712 5.4825 5.4015 5.5462 5.5903 5.8579 5.9771 6.0910 6.1152 6.1229 6.0201 6.7905 7.7655 1.6622 0.1877 0.0533 0.6654 0.1583 0.0794 0.1217 1.7009 1.3061 4.6560 16.5111 21.7116 13.3533 92.9104 46.6888 16.5977 0.2174 12.4000 0.4281 5.9900 9.7733 2.5145 62.4986 2.8322 297.0626 1.7130 6.5749 14.9272 5.3487 2.5601 4.6726 4.5043 3.5406 4.3237 56.4913 1.6991 12.2900 24.4879 9.2308 0.2501 5.8146 11.6191 17.3349 170.4260 41.6262 27.0854 30.0072 19.3348 55.5251 10.3124 1.6158 10.3852 65.3782 91.8910 4.6327 4.5416 32.4281 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.08 0.28 -0.28 -0.10 -0.39 0.06 0.05 0.01 0.01 0.09 0.05 0.03 -0.02 -0.06 0.02 0.05 0.08 0.13 -0.14 -0.11 -0.10 0.00 -0.05 0.12 0.03 0.20 0.11 0.06 0.02 0.07 0.05 0.01 0.00 0.10 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