Gaussian 09 GINC-KIMIK2022 CBGUSER 000078656 EM64L-G09RevD.01 12-Jun-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 132.0731 0 1 AuxInfo=1/0/N:8,10,5,9,4,6,7,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCC3C3CCCHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s3s4;s5;s1;s9;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17122.inp" -scrdir="/scratch/" chk=000078656.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 000078656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 4 4 5 5 5 5 8 8 8 9 9 9 10 10 10 7 9 6 7 6 7 11 12 6 8 13 14 15 16 17 10 18 19 20 21 22 1.3674 1.4312 1.2296 1.2227 1.5179 1.5088 1.0954 1.0956 1.5207 1.5181 1.095 1.095 1.095 1.095 1.0943 1.5138 1.0956 1.0958 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 6 6 6 7 7 11 6 6 6 8 8 13 2 2 4 1 1 3 5 5 5 15 15 16 1 1 1 10 10 18 9 9 9 20 20 21 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 7 11 12 11 12 12 8 13 14 13 14 14 4 5 5 3 4 4 15 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 115.5543 116.6488 107.385 107.2724 107.8254 107.7249 109.8969 112.7628 108.1671 108.1658 109.5597 109.4096 108.6859 122.6424 121.968 115.3796 125.6347 108.6678 125.6907 111.0477 111.045 110.3833 107.8318 108.1962 108.2243 109.0165 109.4672 109.4629 109.7431 109.7401 109.3968 110.9614 110.6064 110.6073 108.8411 108.8421 106.8681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 7 7 7 11 11 12 12 6 6 11 11 12 12 8 8 13 13 14 14 6 6 6 13 13 13 14 14 14 1 1 1 18 18 18 19 19 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 4 10 18 19 2 5 2 5 2 5 1 3 1 3 1 3 2 4 2 4 2 4 15 16 17 15 16 17 15 16 17 20 21 22 20 21 22 20 21 22 -0.0055 -179.103 -179.9951 -59.9427 59.9587 2.3822 -178.7439 -118.6831 60.1907 123.2298 -57.8964 178.4762 -0.6207 -60.6916 120.2116 57.8687 -121.2282 -2.3746 178.7433 118.9445 -59.9376 -123.5039 57.614 60.2974 -59.6782 -179.7072 -60.2274 179.797 59.7681 -179.2839 60.7405 -59.2884 -179.9958 -59.0977 59.1042 60.1222 -178.9796 -60.7777 -60.1208 60.7773 178.9792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3296 LenP2D= 11377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.19D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00196 0.00340 0.00511 0.00584 0.01274 0.02179 0.03094 0.03711 0.04248 0.05072 0.05291 0.05438 0.05584 0.05640 0.05678 0.05696 0.05824 0.06849 0.09720 0.09756 0.11081 0.12945 0.13453 0.13610 0.15864 0.15925 0.15993 0.16007 0.16035 0.16152 0.20372 0.21287 0.22663 0.22818 0.24117 0.25288 0.25790 0.28028 0.29426 0.30548 0.31254 0.31727 0.32885 0.33889 0.34084 0.34165 0.34212 0.34232 0.34244 0.34246 0.34289 0.34320 0.34377 0.34420 0.35326 0.38209 0.46863 0.89956 0.91266 RFO step: Lambda=-1.99881572D-08. 1 2 3 0.00138563 0.00000144 0.00000000 0.00000128 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.62606 2.83614 2.37386 2.37164 2.92960 2.88225 2.07793 2.09060 2.87807 2.90509 2.10051 2.09642 2.08523 2.08562 2.08674 2.88055 2.08777 2.08790 2.08859 2.08486 2.08460 2.02656 1.94531 1.90799 1.89982 1.91595 1.87456 1.91992 1.98936 1.86992 1.87517 1.93463 1.95625 1.82932 2.09667 2.15580 2.03071 2.15583 1.93211 2.19521 1.93931 1.93477 1.92898 1.87084 1.89653 1.89161 1.86112 1.88523 1.88763 1.96767 1.96966 1.88917 1.91457 1.93748 1.93599 1.89107 1.89108 1.89243 -0.00510 3.12751 3.12812 -1.03580 1.00517 1.85195 -1.29275 -0.26926 2.86922 -2.36682 0.77166 -2.10968 1.02268 0.00690 3.13926 2.09399 -1.05683 -0.11086 3.03396 2.03604 -1.10232 -2.28947 0.85535 1.00882 -1.06965 3.11578 -1.10241 3.10230 1.00454 -3.13966 1.06505 -1.03271 3.13511 -1.05864 1.04662 1.06912 -3.12464 -1.01938 -1.07801 1.01142 3.11668 0.00002 -0.00002 -0.00007 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00002 -0.00006 0.00000 0.00007 0.00014 0.00003 0.00001 0.00009 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00011 0.00007 0.00009 -0.00004 -0.00015 0.00005 -0.00002 0.00001 0.00015 -0.00018 0.00015 -0.00005 -0.00009 -0.00007 0.00004 0.00003 0.00004 0.00002 -0.00006 0.00006 -0.00002 0.00004 -0.00003 -0.00007 0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00008 0.00030 0.00016 0.00020 0.00020 0.00015 0.00028 0.00024 0.00036 0.00023 0.00036 -0.00067 -0.00045 -0.00062 -0.00040 -0.00070 -0.00048 0.00111 0.00098 0.00141 0.00128 0.00130 0.00117 0.00106 0.00108 0.00104 0.00075 0.00077 0.00073 0.00079 0.00081 0.00077 0.00013 0.00013 0.00012 0.00008 0.00009 0.00007 0.00010 0.00010 0.00009 0.00008 -0.00003 -0.00005 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00009 -0.00010 -0.00002 0.00007 0.00001 -0.00004 -0.00008 -0.00005 -0.00002 0.00001 0.00007 0.00007 0.00006 0.00000 -0.00007 -0.00004 -0.00006 0.00010 0.00004 -0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00004 0.00042 0.00040 0.00039 -0.00004 -0.00004 -0.00011 -0.00011 0.00001 0.00001 -0.00011 -0.00013 -0.00014 -0.00016 -0.00014 -0.00015 0.00006 0.00007 -0.00001 0.00000 0.00005 0.00005 0.00105 0.00101 0.00102 0.00116 0.00112 0.00113 0.00102 0.00098 0.00099 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00004 -0.00007 -0.00001 -0.00011 -0.00002 0.00011 0.00011 0.00004 0.00001 0.00009 -0.00002 -0.00004 0.00003 0.00004 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00005 0.00016 -0.00002 -0.00006 -0.00008 0.00006 -0.00006 -0.00007 0.00010 -0.00020 0.00016 0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00004 0.00010 -0.00003 -0.00001 -0.00001 -0.00009 0.00004 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 0.00001 0.00003 0.00002 0.00002 -0.00002 0.00014 0.00033 0.00058 0.00059 0.00059 0.00011 0.00023 0.00013 0.00025 0.00025 0.00037 -0.00078 -0.00058 -0.00076 -0.00055 -0.00084 -0.00063 0.00117 0.00104 0.00140 0.00128 0.00135 0.00122 0.00212 0.00209 0.00206 0.00192 0.00189 0.00186 0.00181 0.00179 0.00176 0.00013 0.00012 0.00012 0.00008 0.00008 0.00008 0.00013 0.00013 0.00012 2.62599 2.83614 2.37375 2.37162 2.92970 2.88236 2.07796 2.09060 2.87816 2.90507 2.10047 2.09646 2.08527 2.08562 2.08675 2.88057 2.08779 2.08793 2.08860 2.08487 2.08461 2.02661 1.94547 1.90798 1.89976 1.91587 1.87462 1.91986 1.98929 1.87002 1.87498 1.93479 1.95626 1.82931 2.09667 2.15584 2.03067 2.15583 1.93207 2.19525 1.93941 1.93474 1.92898 1.87083 1.89644 1.89165 1.86115 1.88526 1.88763 1.96766 1.96964 1.88915 1.91452 1.93749 1.93602 1.89109 1.89110 1.89241 -0.00496 3.12785 3.12870 -1.03520 1.00576 1.85207 -1.29252 -0.26913 2.86947 -2.36657 0.77203 -2.11046 1.02210 0.00614 3.13871 2.09315 -1.05747 -0.10969 3.03501 2.03745 -1.10104 -2.28813 0.85657 1.01094 -1.06756 3.11783 -1.10050 3.10419 1.00640 -3.13785 1.06684 -1.03095 3.13524 -1.05852 1.04674 1.06920 -3.12456 -1.01930 -1.07787 1.01155 3.11681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000011 0.004672 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.661950e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 4 4 5 5 5 5 8 8 8 9 9 9 10 10 10 7 9 6 7 6 7 11 12 6 8 13 14 15 16 17 10 18 19 20 21 22 1.3897 1.5008 1.2562 1.255 1.5503 1.5252 1.0996 1.1063 1.523 1.5373 1.1115 1.1094 1.1035 1.1037 1.1043 1.5243 1.1048 1.1049 1.1052 1.1033 1.1031 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 6 6 6 7 7 11 6 6 6 8 8 13 2 2 4 1 1 3 5 5 5 15 15 16 1 1 1 10 10 18 9 9 9 20 20 21 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 7 11 12 11 12 12 8 13 14 13 14 14 4 5 5 3 4 4 15 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 116.1135 111.4583 109.3199 108.8518 109.7759 107.4043 110.0035 113.9821 107.1385 107.4396 110.8461 112.0848 104.8123 120.1305 123.5181 116.3511 123.5199 110.7016 125.7763 111.1143 110.854 110.5227 107.1912 108.6633 108.3812 106.6344 108.0157 108.1535 112.7393 112.8529 108.2414 109.6966 111.0097 110.924 108.3504 108.3508 108.4284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 9 9 7 7 7 7 7 11 11 12 12 6 6 11 11 12 12 8 8 13 13 14 14 6 6 6 13 13 13 14 14 14 1 1 1 18 18 18 19 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 7 7 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 4 10 18 19 2 5 2 5 2 5 1 3 1 3 1 3 2 4 2 4 2 4 15 16 17 15 16 17 15 16 17 20 21 22 20 21 22 20 21 -0.2919 179.1933 179.228 -59.3467 57.5919 106.1091 -74.0694 -15.4273 164.3943 -135.6087 44.2128 -120.8757 58.5953 0.3954 179.8665 119.9769 -60.552 -6.3518 173.8333 116.6566 -63.1583 -131.1771 49.008 57.8013 -61.2864 178.5208 -63.1635 177.7488 57.556 -179.8895 61.0229 -59.17 179.6287 -60.6559 59.9668 61.2559 -179.0287 -58.406 -61.7652 57.9502 -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 0 132.0731 AuxInfo=1/0/N:8,10,5,9,4,6,7,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCC3C3CCCHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s3s4;s5;s1;s9;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.214130 0.000000 2.304906 2.682909 0.000000 2.338094 2.414432 2.433851 0.000000 4.904549 2.409229 4.435429 2.568165 0.000000 3.732948 1.229580 2.925608 1.517937 1.520712 0.000000 1.367361 2.875395 1.222652 1.508755 3.938650 2.575825 0.000000 6.224295 2.782500 5.325337 3.910181 1.518089 2.530536 5.105952 0.000000 1.431190 5.173293 2.713419 3.672920 6.227604 4.935303 2.367764 7.463120 0.000000 2.398254 6.535878 4.202840 4.718722 7.271335 6.130321 3.663661 8.618630 1.513758 0.000000 2.578652 3.081596 3.107410 1.095425 2.790652 2.120788 2.118527 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13232 0.85932 0.94827 0.87607 0.99430 1.19947 1.26283 0.11680 0.38135 0.46303 1.13252 0.85914 0.98037 0.85522 1.36108 1.09006 0.92733 0.42113 0.19254 0.33402 1.13252 0.85914 0.98024 0.84125 1.32312 1.06984 0.99588 0.42397 0.19007 0.35925 1.17414 0.81407 0.72660 0.66494 0.87826 0.91818 0.94080 0.09695 0.18119 0.21349 1.17422 0.81418 0.72917 0.60946 0.87553 0.90445 0.92442 0.06220 0.16429 0.20630 1.17462 0.81390 0.79177 0.33973 0.92971 0.87573 0.65856 0.02669 0.01049 0.16097 1.17454 0.81398 0.80289 0.20619 0.85973 0.87839 0.73892 0.05304 0.06781 0.17273 1.17420 0.81437 0.72556 0.67475 0.87025 0.91945 0.93899 0.14743 0.17235 0.24378 1.17432 0.81426 0.74896 0.57265 0.74560 0.89112 0.98628 0.01167 0.09031 0.19781 1.17418 0.81434 0.72677 0.67198 0.89419 0.90544 0.93801 0.15562 0.17448 0.22815 0.50609 0.23226 0.50637 0.23399 0.51311 0.25757 0.51353 0.25954 0.51202 0.25375 0.51218 0.25505 0.51492 0.27183 0.51773 0.25568 0.51769 0.25608 0.51179 0.27132 0.51280 0.25954 0.51273 0.25947 -1.2172 -4.2251 0.0118 4.3969 -49.7950 -67.5344 -57.1181 -6.5490 0.1557 0.0074 8.3541 -9.3852 1.0311 -6.5490 0.1557 0.0074 -33.5324 1.1799 0.5882 -0.0622 -1.4094 -0.1505 0.7894 3.1631 0.0674 -0.2139 -2645.5840 -335.0244 -85.1242 -39.5853 2.8112 1.8885 0.6432 0.4310 -0.4564 -535.3422 -476.0911 -60.4815 -0.0269 0.1290 2.6464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:8,10,5,9,4,6,7,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCC3C3CCCHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s3s4;s5;s1;s9;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.033993 0.000000 2.330752 4.089672 0.000000 2.399152 2.436492 2.477804 0.000000 4.508776 2.451635 3.230775 2.611312 0.000000 3.517308 1.256192 3.094198 1.550275 1.523011 0.000000 1.389651 3.398866 1.255018 1.525220 3.250564 2.541582 0.000000 5.731321 2.867049 4.476890 3.978116 1.537310 2.566353 4.573111 0.000000 1.500823 5.299388 2.759799 3.794965 5.564204 4.782737 2.453482 6.703161 0.000000 2.426070 6.148928 4.247005 4.808256 6.838740 5.848094 3.719045 7.941242 1.524322 0.000000 2.403190 2.561018 3.337152 1.099593 3.517924 2.177249 2.161083 4.739087 3.903850 4.591793 0.000000 3.112178 3.216393 2.793120 1.106297 2.754316 2.176142 2.135322 4.242158 4.416368 5.472932 1.807002 0.000000 5.009682 3.113898 3.721438 2.858405 1.111542 2.133734 3.713899 2.194315 6.140002 7.410173 3.742124 2.567221 0.000000 4.191840 3.189800 2.443415 2.755195 1.109379 2.136125 2.855802 2.208274 5.016915 6.412876 3.802652 2.876799 1.759759 0.000000 6.257810 2.780680 5.300793 4.317689 2.191597 2.826930 5.186697 1.103459 7.366506 8.498422 4.893935 4.568711 2.569786 3.124773 0.000000 5.642612 2.896545 4.497434 4.270074 2.188465 2.849498 4.623914 1.103661 6.472838 7.662307 4.967400 4.765209 3.113351 2.569632 1.776397 0.000000 6.521136 3.955642 4.959078 4.788776 2.184714 3.514586 5.272906 1.104256 7.396726 8.722488 5.647262 4.882498 2.525526 2.553311 1.793560 1.790550 0.000000 2.121012 5.226416 2.712921 4.109075 5.415105 4.774350 2.710536 6.369584 1.104803 2.201377 4.364073 4.835359 6.142094 4.793666 7.105993 5.987351 7.025468 0.000000 2.122847 5.934329 2.687487 4.112833 5.796228 5.218999 2.700089 7.037027 1.104868 2.202827 4.375545 4.485501 6.241331 5.118540 7.773823 6.913120 7.610894 1.790393 0.000000 3.399371 7.114208 4.892073 5.798357 7.679669 6.792243 4.582452 8.740708 2.163502 1.105234 5.662362 6.433167 8.283376 7.151844 9.366699 8.397452 9.467029 2.549832 2.554779 0.000000 2.682757 6.473229 4.662521 4.900854 7.186358 6.131500 3.995707 8.402756 2.178673 1.103259 4.549444 5.423151 7.620353 6.825954 8.895850 8.245928 9.195800 3.115362 2.549916 1.790669 0.000000 2.675641 5.823870 4.673384 4.890640 6.876503 5.750813 3.997290 7.846356 2.177491 1.103121 4.530585 5.709075 7.532828 6.580631 8.312061 7.481486 8.711939 2.549587 3.115435 1.790563 1.789835 0.000000 2.9230277 0.5585921 0.5183010 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3338 LenP2D= 11512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.22D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.657622510086 -498.748192686170 -0.090570176084 -498.826984040669 -0.078791354499 -498.348628370482 0.478355670187 -498.943221065139 -0.594592694657 -498.974076768893 -0.030855703754 -498.976349249382 -0.002272480489 -498.976449660811 -0.000100411429 -498.976455778451 -0.000006117640 -498.976511484007 -0.000055705556 -498.976511468248 0.000000015760 -498.976511551616 -0.000000083369 -498.976511580956 -0.000000029339 -498.976511585461 -0.000000004506 -498.976511585795 -0.000000000334 -498.976511585830 -0.000000000035 -498.976511585828 0.000000000002 -498.976511586 17 4.972929546789e+02 -2.222600191068e+03 6.987361766380e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31083609. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.78866574e-01 -1.66228290e+00 4.62661520e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002198527 -0.024335347 0.000910411 0.011536081 0.034732165 -0.000545520 -0.012497446 0.035996846 -0.000332560 0.001933900 -0.000859138 -0.000843651 0.000063174 0.003682102 -0.001712136 -0.002631941 -0.016295796 0.002351705 0.026891556 -0.015550645 -0.000835997 0.005627464 0.002297529 0.000219511 -0.029284076 0.011517206 -0.000629091 0.002842248 -0.008852034 0.000324681 -0.001896400 -0.010393251 0.001889981 -0.002425252 -0.010567481 -0.000816329 -0.002423697 -0.008788612 0.004789152 -0.002514036 -0.009340968 -0.003955429 0.000809573 0.004309888 0.003156267 0.000634562 0.004108933 -0.003495778 0.005498524 -0.004448231 -0.000085681 0.001573440 0.007416070 0.003067100 0.001762444 0.007198981 -0.003285336 -0.005206372 0.003871695 -0.000192004 -0.001138817 -0.003018798 -0.005861991 -0.001353456 -0.002681112 0.005882695 0.035996846 0.009992189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.995779532089 -498.995818021656 -0.000038489566 -498.995817616057 0.000000405599 -498.995818128012 -0.000000511955 -498.995818157373 -0.000000029361 -498.995818161635 -0.000000004262 -498.995818162296 -0.000000000661 -498.995818162359 -0.000000000063 -498.995818162366 -0.000000000007 -498.995818162 9 4.966369848669e+02 -2.218020438042e+03 6.967782509204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31086201. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.815596 -18.770424 -18.765717 -10.041938 -10.000729 -9.963692 -9.926895 -9.907861 -9.901011 -9.884609 -1.017146 -0.961754 -0.939285 -0.733757 -0.710259 -0.685467 -0.599108 -0.574446 -0.520048 -0.480127 -0.459775 -0.446866 -0.429130 -0.418961 -0.402922 -0.389421 -0.377843 -0.361434 -0.357595 -0.352037 -0.330207 -0.323723 -0.323024 -0.317181 -0.308155 -0.301487 -0.266146 -0.237408 -0.209212 -0.076957 -0.050192 0.044195 0.080002 0.087386 0.094758 0.103660 0.127210 0.137929 0.144840 0.149306 0.155947 0.157449 0.160653 0.176283 0.181747 0.182323 0.191299 0.198800 0.201801 0.209995 0.225447 0.248057 0.260678 0.265410 0.271350 0.273193 0.282474 0.291906 0.313713 0.324021 0.340746 0.357855 0.373727 0.386823 0.409667 0.424222 0.449066 0.460357 0.480327 0.492461 0.497028 0.518884 0.546489 0.602142 0.666408 0.689806 0.708615 0.765528 0.780124 0.817125 0.838605 0.860736 0.873774 0.885870 0.893782 0.921704 0.955590 0.983765 1.015333 1.020645 1.057524 1.071381 1.075246 1.079885 1.099842 1.113623 1.137633 1.194318 1.251261 1.320587 1.342213 1.612126 1.680059 1.707696 22.343701 22.480820 22.482585 22.566388 22.606776 22.622391 22.655613 41.486857 41.517298 41.535341 29.115707 29.117174 29.116993 15.957580 15.957305 15.959785 15.953808 15.956158 15.956538 15.957593 2.486594 2.648627 2.815666 1.567573 1.495450 1.460592 1.547449 1.491030 1.717263 1.674571 1.360020 1.239290 1.102355 1.843431 1.136071 1.651393 1.662535 1.513059 1.385654 1.449560 1.599874 1.371277 1.341588 1.347051 2.047650 1.311999 2.247321 2.428578 2.326331 2.124376 2.298971 2.133246 1.411381 1.046997 1.180294 1.133888 1.417365 1.452102 1.220963 1.328665 1.238966 1.137176 1.198468 0.909713 1.110096 1.136538 1.172380 1.447289 1.329640 1.640512 1.398163 1.605816 1.293463 1.447166 1.443845 1.389982 1.452392 1.581052 1.816267 1.816845 1.847375 1.879635 1.835597 2.015299 2.165929 2.516445 2.175825 2.596396 2.128207 2.104427 2.886647 2.526269 1.894350 2.398001 2.452105 2.542744 2.642606 2.498002 2.617954 2.715414 2.856461 2.895938 2.831341 2.692569 3.027936 2.978181 2.932457 2.842087 2.776425 2.783607 2.476354 2.592330 2.642696 2.585681 2.616575 2.694082 2.712526 2.740571 2.719892 2.689047 2.800118 5.035788 5.211881 5.240799 57.410229 57.403882 57.406823 57.399237 57.384667 57.385713 57.381188 105.851096 105.843830 105.843046 4.966369848669D+02 PT1890.600S 2017-06-12T14:33:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C H H H H H H H H H H H H -0.233771 -0.153412 -0.175284 -0.608608 -0.464219 0.217819 0.231785 -0.681111 -0.232979 -0.683157 0.261645 0.259639 0.229317 0.226929 0.234227 0.232763 0.213249 0.226586 0.226234 0.216890 0.227658 0.227798 0.00000 -9.96369 -9.92690 -9.90786 -9.90101 -9.88461 -1.01715 -0.96175 -0.93928 -0.73376 -0.71026 -0.68547 -0.59911 -0.57445 -0.52005 -0.48013 -0.45977 -0.44687 -0.42913 -0.41896 -0.40292 -0.38942 -0.37784 -0.36143 -0.35759 -0.35204 -0.33021 -0.32372 -0.32302 -0.31718 -0.30816 -0.30149 -0.26615 -0.23741 -0.20921 -0.07696 -0.05019 0.04420 0.08000 0.08739 0.09476 0.10366 0.12721 0.13793 0.14484 0.14931 0.15595 0.15745 0.16065 0.17628 0.18175 0.18232 0.19130 0.19880 0.20180 0.21000 0.22545 0.24806 0.26068 0.26541 0.27135 0.27319 0.28247 0.29191 0.31371 0.32402 0.34075 0.35786 0.37373 0.38682 0.40967 0.42422 0.44907 0.46036 0.48033 0.49246 0.49703 0.51888 0.54649 0.60214 0.66641 0.68981 0.70862 0.76553 0.78012 0.81713 0.83860 0.86074 0.87377 0.88587 0.89378 0.92170 0.95559 0.98376 1.01533 1.02064 1.05752 1.07138 1.07525 1.07988 1.09984 1.11362 1.13763 1.19432 1.25126 1.32059 1.34221 1.61213 1.68006 1.70770 22.34370 22.48082 22.48259 22.56639 22.60678 22.62239 22.65561 41.48686 41.51730 41.53534 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 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0.06911 -0.02547 0.17358 0.14122 -0.08114 0.03289 -0.07031 0.04416 -0.02042 -0.08062 0.04133 -0.00728 -0.11664 0.07119 -0.00484 -0.00122 -0.00237 0.00555 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13245 0.85922 0.95734 0.89010 1.01210 1.18183 1.21150 0.18609 0.39915 0.42321 1.13256 0.85912 0.98059 0.86196 1.25892 1.02684 1.07503 0.42162 0.36683 0.21231 1.13254 0.85916 0.97592 0.85512 1.26451 1.07576 1.03601 0.44171 0.31836 0.29090 1.17421 0.81410 0.72712 0.71118 0.88205 0.88381 0.94208 0.11846 0.14547 0.19726 1.17425 0.81422 0.72650 0.62911 0.88173 0.90598 0.89895 0.09750 0.16517 0.17240 1.17473 0.81389 0.79674 0.36406 0.85666 0.69933 0.86580 0.04844 0.13268 0.02127 1.17466 0.81399 0.80756 0.24020 0.81417 0.82342 0.79295 0.05085 0.09799 0.10811 1.17423 0.81441 0.72465 0.68531 0.88263 0.90917 0.91846 0.17346 0.20393 0.18670 1.17445 0.81423 0.75150 0.60349 0.79176 0.84516 0.93553 0.04631 0.12852 0.13950 1.17421 0.81437 0.72617 0.68324 0.87878 0.93049 0.91304 0.14288 0.21549 0.19193 0.50419 0.22106 0.50284 0.25883 0.50567 0.27006 0.50155 0.21753 0.50869 0.26159 0.50905 0.26254 0.51034 0.27655 0.51277 0.25424 0.51261 0.25708 0.50685 0.28005 0.50863 0.26072 0.50824 0.25653 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C H H H H H H H H H H H H -0.252991 -0.195793 -0.249971 -0.595755 -0.465802 0.226418 0.276101 -0.672950 -0.230435 -0.670598 0.274745 0.238332 0.224263 0.280924 0.229724 0.228407 0.213103 0.232990 0.230308 0.213104 0.230654 0.235223 0.00000 -6.80905031e-01 -2.50094643e-01 -6.78381429e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7307 -0.6357 -1.7243 2.5244 -49.9009 -56.8672 -69.8493 -2.7247 -4.4152 4.2926 8.9715 2.0053 -10.9768 -2.7247 -4.4152 4.2926 -34.5815 68.6934 -14.3164 -0.1412 31.3436 -17.8553 -14.3462 27.8428 -4.8951 3.8534 -2226.5917 -289.8286 -360.8799 29.4455 -63.5622 46.3302 36.1465 -81.0228 47.4098 -440.8193 -463.1885 -105.4595 17.8624 -22.0174 27.0675 0 -498.9958182 5.499E-9 2.05E-5 6.6701144,1.4908767,-8.1609911,-2.0257801,-3.2825986,3.1914233 C01 [X(C7H12O3)] -0.680905 -0.2500946 -0.6783814 @ -0.000034682 0.000003684 -0.000003568 -0.000015586 -0.000000745 -0.000070917 -0.000017522 -0.000024118 0.000018194 -0.000022087 0.000001416 -0.000018373 0.000024407 0.000016334 -0.000038046 0.000031299 0.000012707 0.000100425 0.000033434 0.000032902 -0.000021076 -0.000013025 0.000005401 0.000002465 0.000019582 -0.000027650 0.000013109 -0.000004550 -0.000001350 0.000000075 -0.000000135 -0.000003579 0.000010073 0.000007975 -0.000008547 0.000009133 -0.000003909 -0.000004604 0.000016724 -0.000001641 -0.000002156 -0.000001236 0.000015668 0.000002645 -0.000002564 -0.000006611 0.000003467 0.000005683 -0.000002514 0.000009265 -0.000002588 -0.000003277 0.000004360 -0.000007624 -0.000005198 -0.000005804 -0.000008978 -0.000001448 -0.000003518 -0.000005801 0.000000337 -0.000007556 0.000002530 -0.000000519 -0.000002555 0.000002362 132.0731 AuxInfo=1/0/N:8,10,5,9,4,6,7,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCC3C3CCCHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s3s4;s5;s1;s9;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000078656 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:8,10,5,9,4,6,7,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCC3C3CCCHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s3s4;s5;s1;s9;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1600.inp" -scrdir="/scratch/" chk=000078656-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 000078656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 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 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 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 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| 0.000137 0.000043 0.090981 0.036744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.866273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 525.6094034678 124 288 124 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:8,10,5,9,4,6,7,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCC3C3CCCHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s3s4;s5;s1;s9;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.033993 0.000000 2.330752 4.089671 0.000000 2.399152 2.436492 2.477803 0.000000 4.508776 2.451635 3.230775 2.611312 0.000000 3.517309 1.256192 3.094197 1.550276 1.523011 0.000000 1.389651 3.398866 1.255018 1.525220 3.250565 2.541583 0.000000 5.731320 2.867049 4.476889 3.978115 1.537309 2.566352 4.573111 0.000000 1.500823 5.299388 2.759800 3.794965 5.564204 4.782737 2.453482 6.703161 0.000000 2.426070 6.148928 4.247006 4.808256 6.838740 5.848095 3.719045 7.941242 1.524322 0.000000 2.403190 2.561018 3.337151 1.099593 3.517924 2.177249 2.161083 4.739086 3.903850 4.591793 0.000000 3.112178 3.216393 2.793119 1.106297 2.754316 2.176143 2.135322 4.242158 4.416368 5.472932 1.807002 0.000000 5.009682 3.113899 3.721437 2.858404 1.111543 2.133734 3.713899 2.194315 6.140002 7.410173 3.742124 2.567221 0.000000 4.191841 3.189800 2.443415 2.755195 1.109380 2.136125 2.855802 2.208273 5.016916 6.412877 3.802652 2.876799 1.759759 0.000000 6.257811 2.780681 5.300793 4.317689 2.191597 2.826930 5.186697 1.103458 7.366506 8.498423 4.893935 4.568711 2.569787 3.124773 0.000000 5.642612 2.896545 4.497434 4.270074 2.188464 2.849497 4.623914 1.103661 6.472838 7.662307 4.967400 4.765209 3.113351 2.569632 1.776397 0.000000 6.521136 3.955642 4.959078 4.788775 2.184713 3.514586 5.272906 1.104256 7.396725 8.722488 5.647261 4.882497 2.525526 2.553310 1.793560 1.790550 0.000000 2.121012 5.226416 2.712920 4.109075 5.415105 4.774350 2.710535 6.369583 1.104803 2.201378 4.364073 4.835358 6.142093 4.793666 7.105992 5.987350 7.025468 0.000000 2.122847 5.934328 2.687487 4.112833 5.796227 5.218999 2.700089 7.037027 1.104868 2.202827 4.375545 4.485501 6.241331 5.118539 7.773823 6.913119 7.610893 1.790393 0.000000 3.399371 7.114208 4.892073 5.798356 7.679669 6.792243 4.582451 8.740708 2.163501 1.105234 5.662361 6.433166 8.283376 7.151844 9.366699 8.397452 9.467029 2.549833 2.554779 0.000000 2.682757 6.473228 4.662521 4.900854 7.186358 6.131500 3.995706 8.402755 2.178673 1.103258 4.549444 5.423150 7.620352 6.825954 8.895850 8.245927 9.195799 3.115361 2.549916 1.790669 0.000000 2.675641 5.823870 4.673384 4.890640 6.876503 5.750813 3.997290 7.846355 2.177491 1.103121 4.530585 5.709075 7.532828 6.580631 8.312061 7.481486 8.711938 2.549587 3.115434 1.790563 1.789835 0.000000 C7H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:8,10,5,9,4,6,7,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCC3C3CCCHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s3s4;s5;s1;s9;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.9230283 0.5585921 0.5183010 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= 3570 NPrTT= 18012 LenC2= 3338 LenP2D= 11512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.22D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.695775573356 -498.782831465264 -0.087055891908 -498.862100936680 -0.079269471416 -498.358038360628 0.504062576052 -498.957410176902 -0.599371816274 -498.984304623827 -0.026894446925 -498.995482390326 -0.011177766499 -498.995764097727 -0.000281707402 -498.995776511049 -0.000012413322 -498.995807885785 -0.000031374736 -498.995807866524 0.000000019261 -498.995807962555 -0.000000096031 -498.995808012803 -0.000000050248 -498.995808014853 -0.000000002050 -498.995808014882 -0.000000000030 -498.995808014912 -0.000000000030 -498.995808014922 -0.000000000010 -498.995808015 17 4.966370863424e+02 -2.218020684216e+03 6.967783863911e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31086409. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31080498. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 1.20D+02 3.82D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 7.67D+01 1.55D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 1.82D-01 4.29D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 6.51D-05 8.99D-04. 33 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 3.82D-09 6.13D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 2.39D-13 5.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.767 -1.092 80.732 0.467 -1.629 68.334 144.564 -0.773 165.787 -0.917 -9.500 112.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT546.400S 2017-06-13T08:22:04.000+02:00 -18.81559 -18.77042 -18.76571 -10.04193 -10.00072 -9.96369 -9.92690 -9.90786 -9.90101 -9.88461 -1.01714 -0.96175 -0.93928 -0.73376 -0.71026 -0.68547 -0.59911 -0.57444 -0.52005 -0.48013 -0.45977 -0.44686 -0.42913 -0.41896 -0.40292 -0.38942 -0.37784 -0.36143 -0.35759 -0.35204 -0.33021 -0.32373 -0.32302 -0.31718 -0.30815 -0.30149 -0.26614 -0.23741 -0.20921 -0.07696 -0.05019 0.04420 0.08001 0.08739 0.09476 0.10366 0.12723 0.13793 0.14484 0.14931 0.15595 0.15745 0.16066 0.17628 0.18175 0.18233 0.19130 0.19881 0.20181 0.20999 0.22547 0.24808 0.26071 0.26541 0.27135 0.27321 0.28248 0.29192 0.31372 0.32401 0.34078 0.35792 0.37373 0.38687 0.40970 0.42423 0.44903 0.46034 0.48031 0.49242 0.49704 0.51888 0.54653 0.60216 0.66640 0.68979 0.70862 0.76552 0.78015 0.81710 0.83860 0.86072 0.87377 0.88589 0.89378 0.92170 0.95559 0.98377 1.01533 1.02065 1.05752 1.07138 1.07525 1.07988 1.09984 1.11362 1.13763 1.19432 1.25125 1.32058 1.34224 1.61213 1.68007 1.70769 22.34371 22.48082 22.48259 22.56639 22.60677 22.62239 22.65561 41.48686 41.51730 41.53535 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C H H H H H H H H H H H H -0.253006 -0.195794 -0.249985 -0.595752 -0.465712 0.226381 0.276153 -0.673023 -0.230354 -0.670632 0.274750 0.238315 0.224248 0.280907 0.229725 0.228419 0.213113 0.232961 0.230289 0.213108 0.230660 0.235228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.253006 -0.195794 -0.249985 -0.082687 0.039443 0.226381 0.276153 -0.001766 0.232896 0.008365 0.00000 -7.07937509e-01 -4.52072671e-01 5.29948147e-01 1.10767162e+02 -1.09236294e+00 8.07315654e+01 4.66736188e-01 -1.62853705e+00 6.83339444e+01 -15.9696 -4.6552 0.0005 0.0007 0.0011 7.5495 19.6987 49.4531 54.8915 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 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