Gaussian 09 GINC-KIMIK2077 CBGUSER 000191114 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.05109999999999 0 1 AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/CRV:2.3,6.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s5;s6;s7;s8;s8;s8;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15540.inp" -scrdir="/scratch/" chk=000191114.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191114 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 1 1 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 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 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 5 17 6 18 7 19 9 6 7 10 8 11 9 12 13 14 15 16 1.4257 1.0009 1.437 0.9832 1.4238 0.9984 1.2096 1.5571 1.5503 1.1127 1.5168 1.1169 1.5332 1.1153 1.0957 1.1004 1.0991 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 9 6 6 6 13 13 14 4 4 7 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 17 18 19 6 7 10 7 10 10 5 8 11 8 11 11 5 9 12 9 12 12 13 14 15 14 15 15 7 16 16 110.3207 110.9567 110.0749 110.4841 107.4455 104.026 111.3155 112.4107 110.8099 106.5418 111.864 102.2044 112.462 111.6264 111.5844 108.3077 111.3349 104.892 109.7219 111.4909 110.99 113.0752 110.7976 110.9255 107.481 107.2929 106.9911 119.2741 124.4139 116.3056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 18 18 18 19 19 19 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 2 2 2 5 5 5 11 11 11 3 3 5 5 12 12 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 7 10 5 8 11 5 9 12 2 8 11 2 8 11 2 8 11 3 9 12 3 9 12 3 9 12 13 14 15 13 14 15 13 14 15 4 16 4 16 4 16 -28.121 93.4896 -148.9718 -77.6114 45.6622 165.1566 -104.5448 16.1743 136.293 -3.6657 -126.5654 107.1264 -122.9603 114.14 -12.1681 112.0504 -10.8493 -137.1574 -179.4132 58.871 -64.503 -58.3237 179.9605 56.5865 67.5568 -54.159 -177.533 -65.0006 174.2634 55.5849 54.8583 -65.8777 175.4438 -178.8109 60.4531 -58.2255 -5.458 175.4231 114.4272 -64.6918 -121.9049 58.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 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= 2775 NPrTT= 14080 LenC2= 2679 LenP2D= 9735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00321 0.00438 0.00474 0.00616 0.01440 0.01726 0.03873 0.04106 0.04661 0.05297 0.05565 0.05709 0.05780 0.05905 0.06074 0.07664 0.07827 0.08503 0.14264 0.15652 0.15795 0.15973 0.16113 0.16176 0.16365 0.17246 0.18673 0.19289 0.20609 0.21801 0.22952 0.24878 0.27862 0.29877 0.30946 0.31878 0.32172 0.32205 0.32983 0.33726 0.33861 0.34095 0.34253 0.39252 0.40332 0.42263 0.46405 0.48232 0.51049 0.86388 RFO step: Lambda=-3.09692133D-07. 1 2 3 0.00127101 0.00000252 0.00000000 0.00000256 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.77097 1.88888 2.82187 1.87289 2.74071 1.89322 2.38027 2.93890 2.93573 2.10229 2.88961 2.08826 2.88799 2.10274 2.09491 2.08386 2.08595 2.09351 1.83526 1.90063 1.85845 1.90515 1.83948 1.93113 1.97551 1.90849 1.90339 1.86224 1.95238 1.80349 1.99412 1.89891 1.94130 1.94771 1.92367 1.92315 1.92630 1.87102 1.86972 1.93588 1.91411 1.93139 1.87273 1.89736 1.91130 2.09524 2.14681 2.04112 0.54023 2.66728 -1.56076 -1.61132 0.58125 2.67108 -2.17660 -0.02978 2.03008 -0.70907 -2.87616 1.22619 -2.75172 1.36438 -0.81646 1.40576 -0.76133 -2.94217 3.06857 0.92325 -1.10737 -1.13376 3.00410 0.97349 0.99481 -1.15051 3.10206 -1.05024 -3.11566 1.05708 1.06783 -0.99759 -3.10804 -3.05715 1.16061 -0.94983 0.02804 -3.10783 2.18734 -0.94854 -2.06442 1.08288 0.00004 -0.00012 0.00005 0.00008 0.00003 0.00005 -0.00002 -0.00008 -0.00013 -0.00003 0.00009 -0.00007 0.00009 0.00004 0.00002 -0.00002 -0.00001 0.00002 0.00008 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00003 0.00002 -0.00008 0.00003 0.00002 0.00007 -0.00004 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00006 -0.00002 0.00007 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00006 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00002 -0.00001 -0.00005 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00016 0.00001 -0.00024 0.00004 0.00007 0.00009 0.00003 0.00015 -0.00011 -0.00006 0.00000 -0.00002 -0.00007 -0.00005 0.00002 0.00000 -0.00003 -0.00004 0.00006 0.00009 -0.00005 0.00006 0.00029 -0.00033 -0.00019 0.00009 0.00007 0.00014 0.00006 0.00019 -0.00010 -0.00009 -0.00017 -0.00013 -0.00004 -0.00013 -0.00014 0.00016 0.00031 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00000 -0.00011 -0.00001 0.00012 -0.00278 -0.00280 -0.00272 0.00079 0.00081 0.00075 0.00210 0.00180 0.00207 0.00204 0.00192 0.00228 0.00176 0.00164 0.00200 0.00173 0.00161 0.00197 0.00031 0.00055 0.00017 0.00046 0.00071 0.00033 0.00050 0.00075 0.00037 -0.00013 -0.00012 -0.00011 0.00003 0.00004 0.00005 -0.00029 -0.00028 -0.00027 -0.00109 -0.00063 -0.00138 -0.00092 -0.00109 -0.00063 -0.00012 -0.00026 0.00052 0.00010 -0.00002 -0.00016 -0.00008 -0.00029 -0.00005 -0.00001 0.00015 -0.00016 0.00035 0.00007 0.00002 0.00000 0.00003 0.00016 0.00038 -0.00047 0.00007 0.00008 -0.00009 0.00035 0.00005 -0.00029 -0.00007 0.00003 0.00008 -0.00039 0.00023 -0.00030 0.00027 0.00021 0.00034 0.00026 -0.00010 -0.00019 -0.00057 -0.00012 0.00039 -0.00012 -0.00011 -0.00009 0.00004 0.00008 0.00025 -0.00033 -0.00066 -0.00061 -0.00057 0.00434 0.00471 0.00484 0.00011 0.00038 0.00004 -0.00025 -0.00054 -0.00082 -0.00022 -0.00051 -0.00079 0.00004 -0.00024 -0.00052 -0.00083 -0.00134 -0.00050 -0.00076 -0.00128 -0.00044 -0.00115 -0.00166 -0.00082 -0.00082 -0.00086 -0.00110 -0.00054 -0.00058 -0.00082 -0.00055 -0.00060 -0.00083 0.00017 -0.00010 0.00061 0.00034 0.00001 -0.00026 0.00004 -0.00025 0.00029 0.00014 0.00005 -0.00007 -0.00005 -0.00014 -0.00016 -0.00006 0.00015 -0.00017 0.00028 0.00002 0.00004 0.00000 0.00000 0.00011 0.00044 -0.00037 0.00002 0.00014 0.00020 0.00002 -0.00014 -0.00019 -0.00001 0.00017 0.00014 -0.00020 0.00014 -0.00039 0.00010 0.00008 0.00029 0.00013 -0.00024 -0.00002 -0.00027 -0.00011 0.00041 -0.00015 -0.00013 -0.00006 0.00004 -0.00003 0.00024 -0.00021 -0.00343 -0.00341 -0.00330 0.00514 0.00553 0.00559 0.00221 0.00218 0.00211 0.00179 0.00138 0.00146 0.00154 0.00113 0.00121 0.00178 0.00137 0.00145 -0.00052 -0.00078 -0.00033 -0.00030 -0.00057 -0.00011 -0.00065 -0.00091 -0.00046 -0.00095 -0.00098 -0.00121 -0.00051 -0.00054 -0.00077 -0.00085 -0.00088 -0.00110 -0.00092 -0.00073 -0.00077 -0.00059 -0.00108 -0.00089 2.77101 1.88863 2.82216 1.87303 2.74076 1.89316 2.38022 2.93876 2.93557 2.10223 2.88976 2.08808 2.88827 2.10276 2.09495 2.08385 2.08595 2.09362 1.83570 1.90025 1.85847 1.90529 1.83968 1.93115 1.97537 1.90830 1.90338 1.86241 1.95252 1.80329 1.99425 1.89852 1.94140 1.94779 1.92396 1.92328 1.92606 1.87099 1.86946 1.93577 1.91452 1.93124 1.87260 1.89729 1.91135 2.09521 2.14705 2.04091 0.53680 2.66387 -1.56406 -1.60618 0.58678 2.67667 -2.17439 -0.02760 2.03219 -0.70728 -2.87478 1.22765 -2.75018 1.36551 -0.81525 1.40754 -0.75996 -2.94072 3.06805 0.92246 -1.10770 -1.13406 3.00354 0.97337 0.99417 -1.15142 3.10160 -1.05119 -3.11664 1.05587 1.06732 -0.99813 -3.10880 -3.05800 1.15973 -0.95094 0.02713 -3.10856 2.18657 -0.94913 -2.06550 1.08199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000039 0.006057 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.297025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 5 17 6 18 7 19 9 6 7 10 8 11 9 12 13 14 15 16 1.4663 0.9996 1.4933 0.9911 1.4503 1.0019 1.2596 1.5552 1.5535 1.1125 1.5291 1.1051 1.5283 1.1127 1.1086 1.1027 1.1038 1.1078 -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 = -0.0001|-DE/DX = -0.0001|-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 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 5 6 7 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 9 6 6 6 13 13 14 4 4 7 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 17 18 19 6 7 10 7 10 10 5 8 11 8 11 11 5 9 12 9 12 12 13 14 15 14 15 15 7 16 16 105.1524 108.8978 106.4815 109.1572 105.3945 110.6455 113.1884 109.3487 109.0562 106.6983 111.8629 103.3326 114.2544 108.7996 111.2283 111.5954 110.218 110.1886 110.3687 107.2015 107.1273 110.9176 109.6703 110.6606 107.2993 108.7107 109.5095 120.0485 123.0031 116.9475 -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 = 0.0|-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 = -0.0001|-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 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 17 17 17 18 18 18 19 19 19 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 2 2 2 5 5 5 11 11 11 3 3 5 5 12 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 5 5 5 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 6 7 10 5 8 11 5 9 12 2 8 11 2 8 11 2 8 11 3 9 12 3 9 12 3 9 12 13 14 15 13 14 15 13 14 15 4 16 4 16 4 30.953 152.8238 -89.4251 -92.3218 33.3032 153.0418 -124.7099 -1.706 116.315 -40.6266 -164.7918 70.2554 -157.6617 78.173 -46.7797 80.544 -43.6212 -168.574 175.816 52.8981 -63.4477 -64.9596 172.1225 55.7767 56.9985 -65.9194 177.7348 -60.1743 -178.5142 60.5664 61.182 -57.158 -178.0773 -175.162 66.4981 -54.4213 1.6068 -178.0658 125.3252 -54.3474 -118.2828 -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|-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 0 124.05109999999999 AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/CRV:2.3,6.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s5;s6;s7;s8;s8;s8;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.467043 0.000000 3.637870 4.203714 0.000000 3.934561 5.732090 2.658912 0.000000 1.425695 2.400782 2.411880 3.395204 0.000000 2.451710 1.437030 2.905797 4.728705 1.557096 0.000000 2.400249 3.542312 1.423776 2.372237 1.550274 2.565704 0.000000 3.595157 2.447287 3.480045 5.406396 2.555387 1.516806 3.605176 0.000000 2.851080 4.739554 2.442563 1.209619 2.521531 3.912845 1.533173 4.843016 0.000000 2.009864 3.119912 2.749719 3.317518 1.112664 2.232396 2.206128 2.597794 2.733665 0.000000 3.125313 1.997759 2.688643 4.882239 2.225721 1.116871 2.577691 2.189636 4.088988 3.070542 0.000000 2.721402 3.525438 2.021679 3.119348 2.216769 2.810369 1.115287 4.093699 2.195335 3.139653 2.463816 0.000000 3.621354 2.795709 4.140506 5.638165 2.806162 2.191836 4.101941 1.095734 5.104656 2.491653 3.121580 4.738084 0.000000 4.145083 3.396088 3.004265 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-0.24182 0.20152 0.01918 -0.02770 0.11870 -0.08782 -0.22634 -0.12100 -0.07198 0.35360 -0.31267 -0.45261 -0.27978 -0.10450 -0.29175 -0.05056 -0.09471 -0.03775 -0.02834 0.20305 -0.12541 -0.08664 -0.38117 -0.47106 -0.02026 -1.75043 -0.15025 -0.74812 -0.29478 0.45753 0.06666 0.01234 0.14185 -0.38397 0.20516 -0.16496 -0.60606 -0.22736 -0.21060 0.10455 -0.04336 -0.15469 0.06168 -0.19053 0.10273 0.31375 -0.02547 0.01460 0.00911 0.02098 0.00520 -0.02138 0.00933 -0.00379 0.00522 -0.00005 0.00004 0.00024 -0.00002 -0.00003 0.00004 -0.00014 0.00003 -0.00002 0.03140 0.01010 0.10867 -0.04664 -0.05518 -0.07359 -0.02444 -0.03501 -0.13703 -0.04733 0.07278 -0.10490 0.10391 0.00071 -0.01299 0.00593 0.04867 0.01915 -0.01925 0.00075 0.01412 0.14501 -0.00228 0.01256 0.01184 -0.03207 0.02291 0.00448 -0.05372 0.11264 0.00014 0.11302 0.05472 0.00618 0.01314 0.00288 0.11595 -0.04504 -0.02563 0.03383 -0.00537 -0.01220 -0.01896 0.02790 0.00781 0.03490 -0.01266 -0.05726 0.01855 -0.02753 0.05279 0.00717 -0.04388 -0.02751 0.05812 -0.01346 -0.02908 0.04454 0.01214 -0.05381 -0.06017 0.22192 0.23923 0.03750 -0.17826 -0.12255 -0.11626 -0.04411 0.20372 -0.46014 0.10338 -0.13444 0.08332 0.06030 -0.22807 -0.64069 0.31874 0.45485 -0.08001 0.42979 -0.63370 -0.04432 -0.12350 -0.14814 0.31518 0.16912 -0.05688 -0.08018 -0.13282 -0.08090 0.49161 -0.07426 0.00463 0.00029 0.00389 0.00504 0.00292 -0.00362 -0.00489 -0.01903 0.01027 -0.00010 0.00001 0.00068 0.00012 0.00066 0.00013 0.00008 0.00059 0.00001 0.00681 -0.00161 0.00186 -0.00016 -0.01845 -0.02769 -0.01107 -0.01798 -0.05669 -0.03819 0.03748 -0.08503 0.07875 0.01140 -0.04508 -0.02262 0.01837 0.02319 -0.01375 0.00595 -0.00334 0.06739 0.02402 0.00185 0.03753 -0.09403 0.02570 -0.01186 -0.20459 0.69973 0.06274 0.76944 0.46967 0.02205 0.06928 0.06299 0.68976 -0.62935 -0.53358 0.51026 -0.28183 0.30932 0.14851 -0.03270 0.04677 0.13983 0.13161 -0.08326 0.06608 0.13081 0.26551 0.50284 -0.01579 0.24861 0.07627 0.23714 0.03587 0.12680 -0.29914 0.18319 0.36623 -0.03963 0.06939 -0.08615 -0.08644 -0.06178 0.08759 0.11824 -0.48736 0.20622 -0.60068 0.07786 0.40308 -0.29598 1.37516 0.01734 -1.33226 -0.44938 -0.00046 -0.68725 0.62738 -0.06471 0.23280 -0.23259 0.33953 -0.04498 -0.22711 -0.10521 -0.08844 0.13886 -0.25796 0.14201 -0.02602 -0.01552 -0.00279 0.01440 -0.00068 -0.02002 -0.01405 -0.02123 0.00264 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 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 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 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 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 1.13226 0.85957 0.93667 0.90536 1.30135 1.18313 0.98409 0.51280 0.42914 0.21613 1.13228 0.85954 0.94054 0.90179 1.19297 1.14538 1.12626 0.41019 0.35194 0.39045 1.13228 0.85955 0.94023 0.89870 1.25604 1.20190 1.00661 0.47606 0.44435 0.23280 1.13249 0.85920 0.97811 0.84081 1.12574 1.13877 1.12808 0.32648 0.39261 0.25410 1.17447 0.81404 0.75147 0.52389 0.88593 0.87060 0.79185 0.05145 0.14946 0.07643 1.17444 0.81411 0.75023 0.51993 0.84128 0.93855 0.77129 0.04088 0.18837 0.04550 1.17441 0.81405 0.75214 0.53819 0.90659 0.86755 0.79966 0.07153 0.15218 0.11242 1.17420 0.81432 0.72803 0.68233 0.91355 0.92478 0.89710 0.22013 0.20964 0.17970 1.17461 0.81388 0.80376 0.45596 0.80526 0.80004 0.89117 0.09631 0.14209 0.10056 0.51521 0.24952 0.51245 0.23305 0.50732 0.25297 0.51316 0.27535 0.50687 0.23833 0.51066 0.24949 0.51296 0.27262 0.46684 0.16824 0.48729 0.16008 0.47000 0.17053 2.2517 0.4998 0.4982 2.3597 -55.1514 -58.7224 -52.8445 4.7915 -5.8898 -0.5363 0.4213 -3.1496 2.7283 4.7915 -5.8898 -0.5363 0.1334 -12.0096 4.5491 -6.9555 2.3799 11.3271 -13.9979 -2.1059 2.4257 2.7238 -1175.0870 -246.1481 -313.4754 117.4216 -109.8214 48.8621 -62.1496 -55.8807 -29.8939 -224.7454 -258.3250 -102.5860 23.8673 -28.1471 36.8739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/CRV:2.3,6.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s5;s6;s7;s8;s8;s8;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.652462 0.000000 3.708532 4.509736 0.000000 3.970807 5.970906 2.674147 0.000000 1.466334 2.446029 2.485029 3.526253 0.000000 2.462820 1.493269 3.085210 4.884594 1.555200 0.000000 2.402710 3.821324 1.450319 2.418662 1.553523 2.595137 0.000000 3.832606 2.503729 3.102365 5.382137 2.590488 1.529118 3.313475 0.000000 2.780610 4.919428 2.443561 1.259585 2.530165 3.928374 1.528260 4.706836 0.000000 2.130279 2.861838 2.717473 3.538281 1.112486 2.191510 2.186231 2.727460 2.815128 0.000000 2.785318 2.052333 3.294053 5.145862 2.178867 1.105058 2.730059 2.187014 4.126696 3.089760 0.000000 2.635585 3.957790 2.110795 3.098666 2.161946 2.772919 1.112721 3.673839 2.139000 3.084301 2.449039 0.000000 4.097607 2.778610 3.533002 5.551091 2.870572 2.185763 3.788900 1.108576 4.982766 2.564952 3.108832 4.387530 0.000000 4.210352 3.451059 2.356208 4.890505 2.817643 2.165499 2.998955 1.102729 4.400042 2.966324 2.564796 3.381807 1.781006 0.000000 4.628602 2.775705 4.026315 6.418531 3.541912 2.178931 4.254911 1.103836 5.708513 3.773626 2.503245 4.420971 1.797912 1.802079 0.000000 2.474225 4.985239 3.452906 2.081821 2.833698 4.266061 2.257739 5.302668 1.107838 3.202020 4.415761 2.584877 5.570890 5.177555 6.264758 0.000000 0.999555 1.997441 4.406131 4.944727 1.978753 2.380431 3.213242 3.800962 3.768727 2.547200 2.733897 3.350767 4.032250 4.413866 4.431877 3.454503 0.000000 3.250660 0.991092 4.859567 6.339569 2.885141 2.042250 4.347557 2.520088 5.394159 2.929765 2.848506 4.675268 2.406088 3.568951 2.764215 5.521042 2.616053 0.000000 4.240136 5.361130 1.001850 2.050851 3.147843 3.996582 1.982821 3.992828 2.311962 3.177851 4.255049 2.718721 4.261575 3.220876 4.949980 3.416735 5.043606 5.658900 0.000000 2.7790924 0.9998899 0.7753508 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= 110 110 110 110 110 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 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= 2775 NPrTT= 14080 LenC2= 2670 LenP2D= 9697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.66D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -496.567141931125 -496.641405425161 -0.074263494036 -496.740160519613 -0.098755094452 -496.408850406270 0.331310113343 -496.749921576761 -0.341071170491 -496.783435420852 -0.033513844091 -496.783876166705 -0.000440745853 -496.783931961558 -0.000055794854 -496.783932993959 -0.000001032401 -496.783926115523 0.000006878436 -496.783926226124 -0.000000110601 -496.783926196685 0.000000029439 -496.783926239593 -0.000000042908 -496.783926241313 -0.000000001719 -496.783926241373 -0.000000000060 -496.783926241383 -0.000000000011 -496.783926241379 0.000000000004 -496.783926241 17 4.950628788685e+02 -2.146620963984e+03 6.645128929494e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19653972. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.85873673e-01 1.96621328e-01 1.96002682e-01 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 1 1 1 1 1 1 1 1 1 1 -0.005517250 0.020849268 0.027566619 0.019262139 -0.007262046 0.025269358 -0.001354132 -0.012253101 -0.023719775 -0.044811139 0.009583982 -0.058439343 -0.010941865 -0.001937749 -0.001858764 -0.004417424 -0.009224399 -0.008888268 0.000042950 -0.000805014 0.002539691 0.003634750 -0.009942488 -0.008759315 0.042204350 -0.016136315 0.048881774 -0.000956268 -0.008076899 -0.002013845 -0.001087547 0.008798483 -0.006828834 0.002210293 0.009603852 0.003810384 -0.000135046 0.008518443 0.001383392 -0.003158742 -0.000101592 -0.001316982 0.002976267 -0.003048074 0.001272030 -0.000950266 0.005864552 0.006703491 0.000866941 0.000223189 -0.007686769 0.003675328 0.005223848 -0.001662033 -0.001543340 0.000122061 0.003747189 0.058439343 0.015709885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.801220888837 -496.801252658574 -0.000031769737 -496.801252262710 0.000000395864 -496.801253269795 -0.000001007085 -496.801253282733 -0.000000012938 -496.801253307747 -0.000000025014 -496.801253308418 -0.000000000671 -496.801253308433 -0.000000000015 -496.801253308436 -0.000000000003 -496.801253308 9 4.945751780399e+02 -2.133206524374e+03 6.580958222582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19653430. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 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 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 -18.793758 -18.787016 -18.770766 -18.764907 -10.003437 -9.973632 -9.971024 -9.969485 -9.899538 -0.989205 -0.960323 -0.939014 -0.926402 -0.725680 -0.684902 -0.612169 -0.563069 -0.535093 -0.479860 -0.471793 -0.449820 -0.436843 -0.416771 -0.407197 -0.383239 -0.370939 -0.361969 -0.346067 -0.335991 -0.305369 -0.300272 -0.288800 -0.258713 -0.237017 -0.233874 -0.225564 -0.096986 0.011443 0.040853 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-0.53757 0.31238 -0.14693 -0.06601 0.19094 -0.19994 0.21985 0.26677 0.13102 0.09194 -0.12945 0.37672 0.36089 -0.09473 0.67597 0.98056 -1.21461 -0.40411 0.71507 -1.06640 -0.78801 0.20803 0.26399 -0.52058 -0.22096 0.27937 0.07998 0.14147 -0.06122 -0.09632 0.05241 -0.11426 0.08856 -0.02838 -0.00305 -0.00698 -0.00834 -0.00591 -0.02662 -0.00808 0.02613 -0.02036 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 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 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 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 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 1.13233 0.85949 0.94058 0.92570 1.13600 1.32045 0.98699 0.39235 0.51734 0.27095 1.13237 0.85949 0.94451 0.91664 1.13133 1.16765 1.13272 0.38091 0.39007 0.41279 1.13232 0.85949 0.94176 0.91578 1.17694 1.29446 0.97580 0.42519 0.49749 0.25130 1.13258 0.85913 0.98009 0.86873 1.14434 1.04970 1.15956 0.34576 0.38358 0.29574 1.17449 0.81407 0.74830 0.52533 0.87668 0.90458 0.75354 0.04688 0.18734 -0.00428 1.17450 0.81406 0.74815 0.53923 0.80504 0.89007 0.83254 0.03846 0.15996 0.11515 1.17440 0.81407 0.74895 0.54335 0.89410 0.91763 0.75986 0.05856 0.18587 0.02983 1.17421 0.81436 0.72478 0.69564 0.92675 0.92240 0.87841 0.23084 0.20514 0.15036 1.17469 0.81391 0.80580 0.46963 0.82334 0.71106 0.92384 0.09560 0.14054 0.12401 0.51443 0.28335 0.51616 0.25099 0.50557 0.26722 0.50811 0.29459 0.50069 0.20398 0.50859 0.26021 0.50552 0.25414 0.46707 0.16084 0.48504 0.16462 0.46677 0.16565 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 H H H H H H H H H H -0.482179 -0.468485 -0.470525 -0.219232 -0.026933 -0.117165 -0.126626 -0.722886 -0.082419 0.202213 0.232853 0.227215 0.197301 0.295324 0.231194 0.240347 0.372085 0.350335 0.367580 0.00000 1.04906141e+00 1.12619514e-01 3.99037065e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6664 0.2863 0.0101 2.6818 -54.8082 -53.6109 -58.7988 6.3580 -5.5126 -0.7627 0.9311 2.1284 -3.0595 6.3580 -5.5126 -0.7627 3.8643 -13.7005 0.7432 -1.7146 -1.8028 5.3788 -16.8290 -2.7445 6.4468 0.6411 -1194.8907 -183.7808 -408.7589 130.5258 -155.8473 63.2099 -60.6257 -77.7117 -49.5251 -209.0065 -286.2476 -103.4272 11.5517 -28.7006 31.2397 0 -496.8012533 4.392E-9 6.734E-5 0.6922563,1.582417,-2.2746733,4.7270169,-4.0984898,-0.5670398 C01 [X(C5H10O4)] 1.0490614 0.1126195 0.0039904 @ 0.000167765 0.000045755 0.000062019 -0.000018877 -0.000051234 0.000119466 0.000050411 -0.000032306 -0.000006704 0.000036487 -0.000013244 -0.000001580 -0.000139821 -0.000112899 -0.000084002 0.000019325 0.000024632 0.000006383 0.000238597 0.000050923 -0.000049395 -0.000005808 -0.000106812 -0.000062902 -0.000162014 0.000011763 0.000057170 0.000036622 -0.000043135 0.000002578 -0.000059059 0.000078762 -0.000028878 -0.000051356 0.000000504 0.000074458 -0.000013055 0.000014354 -0.000014376 0.000032810 0.000025469 -0.000024154 -0.000001290 0.000014807 0.000011991 0.000025978 -0.000002074 0.000026104 -0.000121684 -0.000012009 -0.000016658 0.000001501 0.000089695 -0.000053841 -0.000036534 0.000017050 -0.000017679 124.05109999999999 AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/CRV:2.3,6.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s5;s6;s7;s8;s8;s8;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000191114 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.05109999999999 0 1 AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/CRV:2.3,6.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s5;s6;s7;s8;s8;s8;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16290.inp" -scrdir="/scratch/" chk=000191114-Freq.chk nprocshared=4 mem=3GB #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 000191114 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 1 1 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 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 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| 0.000274 0.000082 0.019466 0.006471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.477936e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.7342571653 110 256 110 36 36 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 0 124.05109999999999 AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/CRV:2.3,6.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s5;s6;s7;s8;s8;s8;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.652462 0.000000 3.708532 4.509736 0.000000 3.970808 5.970907 2.674146 0.000000 1.466335 2.446029 2.485029 3.526253 0.000000 2.462820 1.493269 3.085210 4.884594 1.555199 0.000000 2.402710 3.821324 1.450319 2.418662 1.553523 2.595137 0.000000 3.832606 2.503729 3.102365 5.382136 2.590487 1.529118 3.313475 0.000000 2.780611 4.919429 2.443560 1.259585 2.530165 3.928374 1.528259 4.706836 0.000000 2.130279 2.861838 2.717473 3.538282 1.112485 2.191510 2.186231 2.727460 2.815128 0.000000 2.785318 2.052333 3.294053 5.145862 2.178867 1.105059 2.730059 2.187015 4.126696 3.089760 0.000000 2.635585 3.957790 2.110795 3.098666 2.161946 2.772919 1.112721 3.673839 2.139000 3.084300 2.449039 0.000000 4.097608 2.778611 3.533002 5.551092 2.870573 2.185763 3.788901 1.108576 4.982766 2.564953 3.108833 4.387531 0.000000 4.210352 3.451059 2.356208 4.890505 2.817642 2.165499 2.998955 1.102729 4.400041 2.966323 2.564797 3.381806 1.781006 0.000000 4.628601 2.775704 4.026315 6.418531 3.541911 2.178931 4.254911 1.103836 5.708513 3.773625 2.503245 4.420971 1.797911 1.802078 0.000000 2.474226 4.985239 3.452906 2.081822 2.833698 4.266061 2.257739 5.302668 1.107838 3.202020 4.415762 2.584877 5.570891 5.177555 6.264758 0.000000 0.999555 1.997441 4.406131 4.944728 1.978754 2.380431 3.213243 3.800962 3.768728 2.547200 2.733897 3.350767 4.032250 4.413866 4.431877 3.454503 0.000000 3.250660 0.991093 4.859567 6.339569 2.885141 2.042250 4.347557 2.520088 5.394159 2.929765 2.848507 4.675268 2.406088 3.568951 2.764215 5.521042 2.616054 0.000000 4.240136 5.361130 1.001850 2.050852 3.147842 3.996581 1.982820 3.992827 2.311962 3.177850 4.255049 2.718721 4.261575 3.220875 4.949979 3.416735 5.043606 5.658899 0.000000 C5H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/CRV:2.3,6.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s5;s6;s7;s8;s8;s8;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 2.7790923 0.9998898 0.7753508 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= 2775 NPrTT= 14080 LenC2= 2670 LenP2D= 9697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.66D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -496.595277283093 -496.662747548748 -0.067470265654 -496.741329879889 -0.078582331141 -496.202332007985 0.538997871903 -496.741527160897 -0.539195152912 -496.800974481795 -0.059447320897 -496.801145626652 -0.000171144858 -496.801264132531 -0.000118505879 -496.801271911801 -0.000007779270 -496.801252746617 0.000019165185 -496.801252424549 0.000000322068 -496.801252823988 -0.000000399439 -496.801252831264 -0.000000007276 -496.801252835285 -0.000000004021 -496.801252835632 -0.000000000347 -496.801252835638 -0.000000000006 -496.801252835643 -0.000000000005 -496.801252836 17 4.945752008946e+02 -2.133206605678e+03 6.580958947828e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19653614. IVT= 56392 IEndB= 56392 NGot= 402653184 MDV= 383958228 LenX= 383958228 LenY= 383945687 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= 6105 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19649482. 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= 6105 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= 4.44D-15 1.67D-09 XBig12= 1.00D+02 3.88D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.44D-15 1.67D-09 XBig12= 3.89D+01 2.13D+00. 57 vectors produced by pass 2 Test12= 4.44D-15 1.67D-09 XBig12= 5.91D-02 2.91D-02. 57 vectors produced by pass 3 Test12= 4.44D-15 1.67D-09 XBig12= 1.83D-05 4.88D-04. 31 vectors produced by pass 4 Test12= 4.44D-15 1.67D-09 XBig12= 2.36D-09 8.70D-06. 3 vectors produced by pass 5 Test12= 4.44D-15 1.67D-09 XBig12= 2.50D-13 5.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.241 0.358 68.477 -1.895 -2.555 51.495 133.276 10.278 112.505 -10.614 -8.284 86.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT417.900S 2017-10-23T01:59:50.000+02:00 -18.79375 -18.78701 -18.77077 -18.76491 -10.00343 -9.97363 -9.97103 -9.96948 -9.89954 -0.98920 -0.96032 -0.93901 -0.92640 -0.72568 -0.68490 -0.61217 -0.56307 -0.53509 -0.47986 -0.47179 -0.44982 -0.43684 -0.41677 -0.40720 -0.38324 -0.37094 -0.36197 -0.34606 -0.33599 -0.30537 -0.30027 -0.28880 -0.25871 -0.23702 -0.23387 -0.22556 -0.09698 0.01145 0.04085 0.07764 0.09233 0.10090 0.10208 0.11493 0.12239 0.13458 0.14710 0.15728 0.16682 0.17945 0.18311 0.20951 0.21997 0.23162 0.26728 0.27593 0.29273 0.29513 0.30095 0.33526 0.36003 0.37419 0.37928 0.38099 0.40952 0.42500 0.44818 0.47572 0.50660 0.55153 0.60809 0.62788 0.63844 0.64788 0.70818 0.73425 0.75431 0.78577 0.80620 0.82902 0.84365 0.86397 0.88425 0.90332 0.94137 0.94857 0.97780 1.00411 1.01753 1.04252 1.08586 1.10048 1.11079 1.19260 1.19618 1.29834 1.31495 1.57554 1.61278 1.69729 1.72780 22.37112 22.48303 22.54530 22.59929 22.62797 41.46273 41.47015 41.51238 41.52919 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 H H H H H H H H H H -0.482158 -0.468495 -0.470564 -0.219262 -0.027089 -0.117115 -0.126373 -0.722974 -0.082423 0.202224 0.232877 0.227139 0.197321 0.295341 0.231220 0.240363 0.372082 0.350321 0.367567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O C C C C C -0.110076 -0.118174 -0.102998 -0.219262 0.175135 0.115761 0.100765 0.000909 0.157940 0.00000 -1.00539371e+00 1.47287677e-01 -2.84072149e-01 8.42409008e+01 3.58472345e-01 6.84768696e+01 -1.89543094e+00 -2.55467753e+00 5.14952814e+01 -4.0790 0.0005 0.0005 0.0008 6.7157 10.0527 57.1835 76.7021 119.2453 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 57.1636 76.6376 119.2403 177.8114 253.7785 265.8598 294.5555 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