Gaussian 09 GINC-KIMIK2030 CBGUSER 000145899 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:15,14,13,12,6,7,10,9,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:25OOO1N2NCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s1s4s6;s1;s4s9;s2s3s7;s9;s10;s12;s13s14;s6;s6;s7;s12;s13;s5;s5;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1475.inp" -scrdir="/scratch/" chk=000145899.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 000145899 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 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 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 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 9 9 10 12 12 13 13 14 14 15 8 9 11 25 11 8 10 7 21 22 7 8 16 17 11 18 10 12 13 14 19 15 20 15 23 24 1.3624 1.3656 1.3582 0.9809 1.2229 1.3149 1.374 1.4641 1.0192 1.019 1.5511 1.4711 1.0982 1.0976 1.5157 1.0962 1.3871 1.3894 1.4022 1.3991 1.0828 1.4024 1.0849 1.4003 1.0874 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 8 11 8 7 7 21 7 7 7 8 8 16 5 5 5 6 6 11 1 1 4 1 1 10 4 4 9 2 2 3 9 9 14 10 10 15 12 12 15 13 13 14 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 25 10 21 22 22 8 16 17 16 17 17 6 11 18 11 18 18 4 6 6 10 12 12 9 13 13 3 7 7 14 19 19 15 20 20 15 23 23 14 24 24 103.577 111.8881 103.3134 110.1335 109.9965 106.7544 114.0525 109.463 109.1831 108.1537 109.4244 106.2726 110.9547 106.7468 108.2692 110.814 110.6005 109.3415 115.664 115.936 128.4 107.7884 127.4756 124.736 109.6573 131.4394 118.9033 123.4573 110.5729 125.957 115.6459 122.336 122.0181 118.0209 121.3554 120.6237 121.4457 119.258 119.2962 121.2481 119.3326 119.4193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 9 9 8 8 25 25 10 10 8 8 21 21 21 22 22 22 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 5 5 6 6 18 18 1 1 12 12 1 1 10 10 4 4 9 9 9 9 19 19 10 10 20 20 12 12 23 23 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 8 8 9 9 11 11 8 8 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 6 10 12 3 7 1 6 9 13 6 11 18 6 11 18 5 11 18 5 11 18 5 11 18 1 4 1 4 1 4 2 3 2 3 2 3 4 13 4 13 14 19 14 19 15 20 15 20 15 23 15 23 14 24 14 24 13 24 13 24 0.0449 -179.9957 -0.0298 179.9904 -0.5974 -179.3627 -0.0394 -179.9928 0.0175 179.9994 -59.7396 61.0967 178.7139 -177.1357 -56.2994 61.3178 179.9989 61.5959 -59.8314 58.6935 -59.7095 178.8632 -57.2579 -175.661 62.9117 90.0483 -89.9984 -147.9233 32.03 -32.5631 147.3902 145.4044 -33.323 -93.6695 87.6031 28.4959 -150.2316 0.0085 -179.976 179.989 0.0045 179.9773 -0.0194 0.0007 -179.996 -179.9878 0.0132 -0.0073 179.9938 -0.0028 -179.9984 179.9939 -0.0017 0.0053 -179.9993 -179.9957 -0.0003 -0.0002 -179.9956 179.9954 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5569 LenP2D= 19028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.77D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00195 0.00344 0.00636 0.01801 0.02058 0.02071 0.02075 0.02093 0.02110 0.02129 0.02169 0.02203 0.02214 0.02331 0.02831 0.03761 0.03852 0.04196 0.04833 0.05465 0.05559 0.06102 0.09445 0.13504 0.15325 0.15991 0.16000 0.16000 0.16016 0.16073 0.16359 0.17603 0.18562 0.21509 0.22010 0.22493 0.22769 0.24588 0.24666 0.25005 0.25267 0.27223 0.31156 0.32393 0.33834 0.33920 0.34199 0.34377 0.35124 0.35158 0.35435 0.35690 0.35988 0.40038 0.41611 0.42193 0.44437 0.44781 0.45421 0.45721 0.46725 0.47387 0.49044 0.51333 0.51781 0.54117 0.60764 0.93879 RFO step: Lambda=-1.53190692D-07. 1 2 3 0.00126644 0.00000228 0.00000000 0.00000216 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.72252 2.67089 2.63909 1.88286 2.36342 2.49854 2.69255 2.76749 1.94039 1.93566 2.96631 2.81641 2.08518 2.08587 2.91104 2.08397 2.69110 2.64471 2.66379 2.67595 2.06553 2.67091 2.06662 2.69130 2.06963 2.06952 1.80818 1.92205 1.83905 1.97123 1.98994 1.94757 1.99148 1.91381 1.84181 1.89079 1.93008 1.89374 1.90675 1.96801 1.91304 1.89965 1.88373 1.89077 1.99318 2.02654 2.26324 1.87974 2.24307 2.16035 1.90461 2.28432 2.09425 2.14566 1.94879 2.18863 2.01892 2.13437 2.12989 2.04768 2.10857 2.12693 2.12332 2.07840 2.08146 2.12184 2.08408 2.07726 0.00434 -3.11709 -0.00562 -3.13968 -0.06893 3.05811 -0.00114 3.11693 -0.00259 3.13812 -1.29643 0.81824 2.92603 2.73955 -1.42896 0.67883 -3.04058 1.08690 -0.96158 1.11828 -1.03743 -3.08591 -0.91815 -3.07385 1.16085 1.18383 -1.93387 -2.96238 0.20311 -0.88911 2.27637 2.63550 -0.52107 -1.52898 1.59763 0.51503 -2.64154 0.00533 -3.13550 3.13984 -0.00099 3.13524 -0.00735 0.00227 -3.14032 -3.14148 -0.00108 -0.00084 3.13956 -0.00181 3.14042 3.14078 -0.00018 0.00126 -3.14157 -3.13912 0.00123 0.00009 -3.14027 3.14105 0.00069 0.00008 -0.00015 0.00005 -0.00002 -0.00014 -0.00002 -0.00007 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00006 -0.00002 -0.00001 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00001 0.00003 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00006 -0.00003 0.00009 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -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 0.00000 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 0.00017 0.00009 0.00022 -0.00002 -0.00011 -0.00007 0.00004 0.00002 0.00000 0.00003 0.00003 -0.00006 0.00000 -0.00003 -0.00013 -0.00001 -0.00014 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00006 -0.00013 0.00003 0.00012 -0.00011 -0.00019 -0.00009 -0.00010 -0.00003 0.00005 0.00000 0.00017 -0.00009 0.00015 -0.00007 -0.00001 0.00002 0.00000 -0.00002 -0.00008 0.00010 0.00004 -0.00006 0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00014 0.00012 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00007 0.00033 0.00008 0.00004 0.00005 0.00024 0.00003 -0.00045 0.00003 -0.00002 0.00273 0.00275 0.00280 0.00298 0.00300 0.00305 -0.00077 -0.00089 -0.00089 -0.00070 -0.00082 -0.00083 -0.00084 -0.00096 -0.00096 0.00184 0.00232 0.00169 0.00217 0.00194 0.00242 -0.00178 -0.00159 -0.00181 -0.00162 -0.00179 -0.00160 -0.00007 -0.00003 -0.00003 0.00002 0.00006 -0.00001 0.00001 -0.00007 0.00003 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00005 0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00012 -0.00024 0.00011 -0.00001 -0.00011 -0.00002 -0.00011 -0.00009 -0.00006 -0.00001 -0.00016 -0.00003 0.00001 0.00004 0.00024 -0.00003 0.00001 0.00006 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00004 0.00015 0.00006 -0.00009 -0.00007 0.00000 -0.00024 0.00003 0.00021 0.00004 0.00005 -0.00008 -0.00009 0.00008 -0.00021 0.00006 0.00007 0.00009 -0.00011 -0.00012 0.00023 0.00004 0.00000 -0.00004 -0.00003 0.00000 0.00003 -0.00010 -0.00004 0.00014 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00033 0.00003 -0.00033 -0.00021 0.00046 0.00038 -0.00018 0.00016 -0.00004 0.00013 0.00140 0.00146 0.00148 0.00153 0.00160 0.00162 0.00069 0.00061 0.00043 0.00078 0.00070 0.00052 0.00075 0.00067 0.00049 -0.00162 -0.00197 -0.00172 -0.00206 -0.00176 -0.00210 -0.00051 -0.00060 -0.00053 -0.00062 -0.00036 -0.00045 0.00024 0.00010 0.00014 -0.00001 -0.00015 -0.00005 -0.00002 0.00008 -0.00017 -0.00011 0.00001 0.00007 0.00004 0.00003 -0.00005 -0.00006 0.00002 0.00000 -0.00005 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 0.00028 -0.00015 0.00033 -0.00003 -0.00022 -0.00009 -0.00007 -0.00006 -0.00005 0.00002 -0.00013 -0.00009 0.00001 0.00001 0.00011 -0.00004 -0.00013 0.00007 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00009 0.00003 -0.00017 -0.00018 -0.00033 -0.00007 0.00017 0.00009 0.00006 0.00009 -0.00018 0.00023 -0.00028 0.00005 0.00009 0.00009 -0.00013 -0.00020 0.00033 0.00008 -0.00005 -0.00002 -0.00001 -0.00004 0.00006 -0.00008 -0.00018 0.00027 0.00000 0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00006 0.00007 0.00025 0.00036 -0.00024 -0.00018 0.00051 0.00061 -0.00015 -0.00029 -0.00001 0.00010 0.00412 0.00421 0.00428 0.00451 0.00460 0.00467 -0.00008 -0.00028 -0.00046 0.00008 -0.00012 -0.00030 -0.00009 -0.00029 -0.00047 0.00022 0.00035 -0.00003 0.00011 0.00018 0.00032 -0.00230 -0.00219 -0.00234 -0.00223 -0.00216 -0.00205 0.00017 0.00007 0.00011 0.00001 -0.00008 -0.00007 -0.00001 0.00001 -0.00014 -0.00009 -0.00001 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 2.72280 2.67074 2.63942 1.88283 2.36319 2.49844 2.69248 2.76743 1.94034 1.93567 2.96618 2.81632 2.08519 2.08587 2.91116 2.08393 2.69097 2.64477 2.66383 2.67593 2.06551 2.67091 2.06661 2.69132 2.06963 2.06951 1.80816 1.92207 1.83914 1.97126 1.98976 1.94739 1.99115 1.91374 1.84198 1.89088 1.93013 1.89383 1.90657 1.96824 1.91277 1.89970 1.88382 1.89086 1.99305 2.02634 2.26357 1.87982 2.24302 2.16032 1.90459 2.28428 2.09431 2.14558 1.94861 2.18890 2.01892 2.13438 2.12988 2.04766 2.10863 2.12690 2.12334 2.07837 2.08148 2.12182 2.08403 2.07734 0.00460 -3.11672 -0.00586 -3.13986 -0.06843 3.05872 -0.00129 3.11665 -0.00261 3.13823 -1.29231 0.82245 2.93031 2.74406 -1.42436 0.68350 -3.04066 1.08662 -0.96204 1.11836 -1.03755 -3.08621 -0.91824 -3.07414 1.16038 1.18405 -1.93351 -2.96241 0.20322 -0.88894 2.27669 2.63321 -0.52326 -1.53132 1.59540 0.51288 -2.64359 0.00550 -3.13543 3.13995 -0.00098 3.13516 -0.00742 0.00226 -3.14031 3.14156 -0.00117 -0.00085 3.13960 -0.00179 3.14043 3.14078 -0.00018 0.00129 -3.14156 -3.13915 0.00119 0.00006 -3.14028 3.14103 0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000027 0.007603 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.994221e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 9 9 10 12 12 13 13 14 14 15 8 9 11 25 11 8 10 7 21 22 7 8 16 17 11 18 10 12 13 14 19 15 20 15 23 24 1.4407 1.4134 1.3965 0.9964 1.2507 1.3222 1.4248 1.4645 1.0268 1.0243 1.5697 1.4904 1.1034 1.1038 1.5405 1.1028 1.4241 1.3995 1.4096 1.4161 1.093 1.4134 1.0936 1.4242 1.0952 1.0951 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A38 A39 A40 A41 A42 8 11 8 7 7 21 7 7 7 8 8 16 5 5 5 6 6 11 1 1 4 1 1 10 4 4 9 2 2 3 9 9 14 10 10 15 12 12 15 13 13 14 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 25 10 21 22 22 8 16 17 16 17 17 6 11 18 11 18 18 4 6 6 10 12 12 9 13 13 3 7 7 14 19 19 15 20 20 15 23 23 14 24 24 103.6012 110.1251 105.3697 112.9432 114.0149 111.5878 114.1033 109.6531 105.5279 108.3342 110.5852 108.5032 109.2487 112.7589 109.6094 108.8418 107.9297 108.333 114.2009 116.1123 129.6743 107.7012 128.5186 123.7787 109.1259 130.8822 119.9919 122.9374 111.6574 125.3994 115.6758 122.2906 122.0335 117.3237 120.8123 121.864 121.6573 119.0836 119.2591 121.5724 119.4093 119.0183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 9 9 8 8 25 25 10 10 8 8 21 21 21 22 22 22 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 5 5 6 6 18 18 1 1 12 12 1 1 10 10 4 4 9 9 9 9 19 19 10 10 20 20 12 12 23 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 8 8 9 9 11 11 8 8 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 6 10 12 3 7 1 6 9 13 6 11 18 6 11 18 5 11 18 5 11 18 5 11 18 1 4 1 4 1 4 2 3 2 3 2 3 4 13 4 13 14 19 14 19 15 20 15 20 15 23 15 23 14 24 14 24 13 24 13 0.2489 -178.5959 -0.3218 -179.8906 -3.9497 175.2166 -0.0651 178.5872 -0.1486 179.8013 -74.2801 46.8815 167.6492 156.9648 -81.8736 38.8941 -174.2125 62.2749 -55.0945 64.0724 -59.4402 -176.8096 -52.606 -176.1186 66.512 67.8286 -110.8024 -169.7319 11.6371 -50.9425 130.4265 151.0033 -29.8551 -87.6039 91.5377 29.5091 -151.3493 0.3055 -179.6507 179.8996 -0.0566 179.6361 -0.421 0.1303 -179.9268 180.0065 -0.0618 -0.0482 179.8834 -0.1037 179.9329 179.9533 -0.0101 0.0723 -179.9986 -179.8585 0.0706 0.0054 -179.924 179.9688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,14,13,12,6,7,10,9,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:25OOO1N2NCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s1s4s6;s1;s4s9;s2s3s7;s9;s10;s12;s13s14;s6;s6;s7;s12;s13;s5;s5;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.887009 0.000000 5.057156 2.274135 0.000000 2.266443 3.269353 3.998572 0.000000 4.539509 3.514165 2.771094 4.695905 0.000000 2.402794 3.229185 3.273835 2.509143 2.484719 0.000000 3.285651 2.364097 2.443337 3.405011 1.464131 1.551069 0.000000 1.362431 3.170059 3.911189 1.314860 3.807779 1.471066 2.535704 0.000000 1.365588 4.344443 5.750676 2.256949 5.732031 3.526528 4.375394 2.143494 0.000000 2.223980 4.012011 5.207335 1.373950 5.800391 3.560417 4.421388 2.109173 1.387055 0.000000 4.022746 1.358186 1.222937 3.343998 2.391666 2.524694 1.515741 3.038616 4.769246 4.427621 0.000000 2.470613 5.447565 7.056787 3.592595 6.937485 4.822918 5.595724 3.506413 1.389374 2.459763 6.025567 0.000000 3.542629 4.929338 6.179727 2.530618 7.112238 4.922286 5.720785 3.495265 2.402127 1.402208 5.511082 2.857735 0.000000 3.672071 6.128931 7.777200 4.139685 8.045205 5.874682 6.646578 4.448747 2.360190 2.787900 6.836137 1.399102 2.442385 0.000000 4.081555 5.912081 7.404718 3.737268 8.122018 5.917282 6.700867 4.446713 2.731581 2.404320 6.622252 2.441837 1.402445 1.400320 0.000000 3.249740 3.700852 3.105927 2.691517 2.725245 1.098227 2.178778 2.092093 4.197603 3.937912 2.762168 5.545781 5.191461 6.470403 6.327093 0.000000 2.519799 4.160255 4.216443 3.311774 2.709590 1.097628 2.174728 2.107792 3.807405 4.152223 3.466321 4.953002 5.541320 6.141262 6.385107 1.756827 0.000000 3.118369 2.434335 3.251326 3.792775 2.086046 2.191790 1.096196 2.811585 4.213562 4.530528 2.144695 5.259912 5.821388 6.383410 6.620092 3.090640 2.537127 0.000000 2.804482 5.989959 7.636462 4.424062 7.161859 5.200051 5.908210 4.063112 2.170744 3.439961 6.534027 1.082784 3.940464 2.176303 3.431284 6.027625 5.131601 5.426911 0.000000 4.397989 5.161714 6.182166 2.877907 7.481970 5.385410 6.139084 4.068529 3.396647 2.174011 5.704048 3.942564 1.084893 3.424989 2.166551 5.470432 6.120702 6.376718 5.025318 0.000000 5.003006 3.904463 2.555501 4.784345 1.019193 2.689255 2.051759 4.063419 6.136879 6.021019 2.598062 7.423150 7.287159 8.460483 8.404791 2.499376 3.007730 2.941158 7.742338 7.537834 0.000000 5.253052 3.556559 2.823914 5.384942 1.019035 3.374902 2.050008 4.570681 6.393839 6.453007 2.557521 7.555733 7.717215 8.640075 8.712077 3.649817 3.659815 2.386021 7.761331 8.060201 1.635842 0.000000 4.595803 7.085177 8.818252 5.225916 9.012247 6.880939 7.623523 5.482400 3.354981 3.875186 7.848380 2.151088 3.418533 1.087435 2.152593 7.512978 7.075194 7.279587 2.504843 4.310887 9.471625 9.586822 0.000000 5.167812 6.751985 8.233155 4.660406 9.131765 6.943979 7.705807 5.478634 3.818728 3.391895 7.517484 3.417699 2.154719 2.153745 1.087225 7.293834 7.444762 7.641956 4.320734 2.487734 9.382823 9.699892 2.466473 0.000000 4.689104 0.980874 2.400624 3.724821 4.259174 4.058317 3.242978 3.912105 4.957411 4.420332 1.949375 6.019146 5.115513 6.521257 6.133481 4.368917 5.049655 3.393373 6.649271 5.170180 4.518088 4.197408 7.464717 6.860591 0.000000 1.5306828 0.3324156 0.3029122 -10.03632 -9.99872 -9.96668 -9.95784 -9.93859 -9.92575 -9.92004 -9.91478 -9.91406 -9.91172 -1.08243 -1.04259 -0.95785 -0.87945 -0.83743 -0.79714 -0.73785 -0.69425 -0.68088 -0.64212 -0.58994 -0.57280 -0.55807 -0.53963 -0.48714 -0.47615 -0.46819 -0.45894 -0.45426 -0.42609 -0.42099 -0.41340 -0.40530 -0.39678 -0.37574 -0.36948 -0.36041 -0.34321 -0.34059 -0.33171 -0.32693 -0.32005 -0.30296 -0.28622 -0.24414 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84601 -18.81745 -18.77156 -14.00781 -13.98580 -10.03632 -9.99872 -9.96668 -9.95784 -9.93859 -9.92575 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3.640609 4.364962 2.242971 0.000000 2.291191 4.029089 5.409010 1.424834 5.929233 3.658405 4.566587 2.185614 1.424068 0.000000 3.810690 1.396545 1.250667 3.611644 2.502644 2.529593 1.540457 3.048114 4.670132 4.568603 0.000000 2.533773 5.042682 6.958160 3.663470 6.891427 4.957478 5.548477 3.620840 1.399518 2.490541 5.850400 0.000000 3.624460 5.035904 6.442005 2.578037 7.279165 5.017737 5.904209 3.571701 2.453952 1.409616 5.715573 2.907388 0.000000 3.747691 5.851848 7.765655 4.207777 8.064492 6.005783 6.670999 4.559568 2.383527 2.806356 6.760296 1.416054 2.476641 0.000000 4.163771 5.849038 7.544243 3.793202 8.229482 6.030168 6.818832 4.540626 2.770332 2.411160 6.703492 2.479995 1.413384 1.424176 0.000000 3.397917 3.658148 3.142627 2.689901 2.758439 1.103430 2.201500 2.115041 4.353432 4.031413 2.758653 5.731423 5.265463 6.632548 6.440432 0.000000 2.714721 4.142393 4.241221 3.298424 2.601888 1.103793 2.147094 2.143924 3.994998 4.248940 3.454384 5.196214 5.625912 6.349775 6.526572 1.791360 0.000000 2.813253 2.487711 3.290852 3.922622 2.108296 2.178517 1.102791 2.767241 4.057741 4.583774 2.158202 5.052804 5.928707 6.277718 6.642336 3.091567 2.490609 0.000000 2.869412 5.457193 7.437451 4.506210 7.050486 5.353401 5.792815 4.191844 2.188093 3.484815 6.254780 1.093030 4.000402 2.200424 3.478548 6.251190 5.436466 5.121013 0.000000 4.473069 5.447895 6.574044 2.905633 7.704082 5.451792 6.380437 4.118257 3.451311 2.182260 6.033942 4.000982 1.093608 3.475143 2.196722 5.487216 6.140901 6.564494 5.093986 0.000000 5.079387 4.017327 2.631588 5.074789 1.026812 2.829502 2.090805 4.223282 6.296816 6.291104 2.670359 7.550858 7.582573 8.638227 8.651608 2.699562 3.086655 2.981117 7.817336 7.872060 0.000000 5.005847 3.963197 3.333227 5.682668 1.024305 3.373142 2.101174 4.603686 6.310481 6.650091 2.941856 7.374074 7.998032 8.593798 8.862748 3.761997 3.438711 2.347485 7.419586 8.477904 1.696316 0.000000 4.677717 6.756639 8.763578 5.301960 9.011805 7.024131 7.628424 5.603870 3.383556 3.901280 7.732695 2.170801 3.457060 1.095200 2.180008 7.693866 7.312293 7.147334 2.528359 4.367556 9.632361 9.485678 0.000000 5.258170 6.753843 8.420231 4.724441 9.270641 7.062009 7.855254 5.578141 3.865157 3.408602 7.647324 3.458487 2.171893 2.177331 1.095140 7.404408 7.581003 7.703609 4.368764 2.528594 9.655053 9.910701 2.490707 0.000000 4.300328 0.996367 2.423035 3.891615 4.430406 4.010779 3.304669 3.808600 4.626080 4.396126 1.974999 5.565106 5.188071 6.182807 6.020134 4.275907 5.013656 3.466115 6.068377 5.453615 4.620349 4.703675 7.066940 6.818331 0.000000 1.4571870 0.3219480 0.3052185 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5561 LenP2D= 18932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.40D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.019712334299 -720.959230013159 0.060482321140 -721.220594911056 -0.261364897897 -721.218593865847 0.002001045209 -721.303109580468 -0.084515714621 -721.318932226170 -0.015822645702 -721.319720698014 -0.000788471844 -721.319828117834 -0.000107419820 -721.319855776027 -0.000027658193 -721.319884738731 -0.000028962704 -721.319884722535 0.000000016197 -721.319884963175 -0.000000240640 -721.319885018091 -0.000000054916 -721.319885038219 -0.000000020128 -721.319885039183 -0.000000000964 -721.319885039264 -0.000000000081 -721.319885039277 -0.000000000012 -721.319885039269 0.000000000008 -721.319885039 18 7.191561423929e+02 -3.613846076869e+03 1.209324669352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.81154226e-01 2.06539741e-02 -6.70560355e-01 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001893682 -0.035429669 -0.017052923 -0.017463998 0.000255568 -0.021266597 0.028144215 0.025090906 0.022968631 0.024144274 0.010332547 0.014132760 0.001178679 -0.014672944 0.004037647 0.009991156 -0.003082358 0.005693835 0.008233386 -0.003534923 0.002536008 0.041227255 0.008993789 0.018873963 -0.033609653 -0.014797836 -0.019061663 -0.031855159 0.027155671 0.002035454 -0.023314981 -0.017360919 -0.008309224 -0.000443217 -0.004299839 -0.001949627 -0.002873346 0.007573389 0.002697080 -0.009073876 -0.009573267 -0.007605276 0.000397300 0.012386560 0.006131950 0.003517436 0.004227898 0.002565565 0.002335171 -0.004415810 -0.003940519 -0.005111413 -0.000455650 -0.002475595 -0.000206442 -0.006330401 -0.003194119 0.002124521 0.005136176 0.003227275 0.003044379 0.001290545 0.010582410 0.006898783 -0.003285550 -0.008482955 -0.004570947 -0.001627443 -0.002314330 -0.004104147 0.003364995 0.000285746 -0.000503058 0.013058564 -0.000115494 0.041227255 0.013330243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.338790549693 -721.338805096338 -0.000014546645 -721.338804493693 0.000000602646 -721.338805264593 -0.000000770901 -721.338805302601 -0.000000038007 -721.338805311713 -0.000000009112 -721.338805312280 -0.000000000568 -721.338805312375 -0.000000000095 -721.338805312385 -0.000000000010 -721.338805312 9 7.180532329296e+02 -3.585002041912e+03 1.195771173011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834742 -18.820318 -18.776497 -14.012258 -13.991547 -10.042095 -10.000821 -9.970908 -9.966143 -9.944826 -9.928272 -9.924178 -9.919963 -9.918976 -9.916201 -1.031593 -1.025225 -0.946289 -0.859006 -0.829304 -0.787019 -0.727296 -0.690286 -0.674869 -0.633716 -0.572546 -0.565248 -0.550355 -0.530401 -0.486730 -0.473148 -0.456568 -0.450816 -0.437902 -0.422067 -0.418086 -0.405686 -0.403036 -0.396849 -0.373555 -0.364598 -0.360455 -0.344358 -0.338758 -0.329667 -0.316578 -0.314484 -0.296905 -0.283682 -0.244854 -0.240954 -0.226157 -0.221250 -0.200327 -0.070472 -0.059638 -0.037760 -0.012010 0.030762 0.053139 0.064760 0.087461 0.101567 0.105648 0.117645 0.124498 0.130059 0.134264 0.142169 0.146056 0.155293 0.158844 0.174179 0.187537 0.190191 0.197114 0.205777 0.220107 0.228200 0.249955 0.258244 0.263256 0.266484 0.296475 0.310406 0.314766 0.320110 0.325793 0.327580 0.350575 0.354503 0.357974 0.366107 0.368744 0.379626 0.386530 0.390218 0.396745 0.400012 0.410380 0.415440 0.426967 0.440559 0.453210 0.467270 0.476109 0.480844 0.496458 0.514641 0.529773 0.537536 0.576511 0.591434 0.597678 0.599034 0.611147 0.615480 0.640243 0.648612 0.673442 0.693213 0.699512 0.725998 0.739261 0.777805 0.794408 0.820975 0.831397 0.842995 0.881134 0.889440 0.900200 0.913592 0.939064 0.942219 0.972757 0.981592 0.994666 1.023048 1.028937 1.073170 1.081387 1.130132 1.161795 1.186212 1.208432 1.220233 1.276583 1.317694 1.430417 1.452433 1.480378 1.607876 1.693902 1.758977 22.308832 22.371478 22.476536 22.518742 22.558490 22.585681 22.617000 22.636361 22.660387 22.757940 31.464689 31.542593 41.448522 41.517413 41.529165 29.115399 29.115954 29.117147 22.045947 22.049141 15.956929 15.954857 15.953241 15.959118 15.952874 15.955330 15.955009 15.956572 15.955012 15.956450 2.370449 2.514413 2.848557 2.222486 1.773704 1.565755 1.580050 1.686172 1.777293 1.708899 1.758535 1.674776 1.674124 1.670813 1.313480 1.561689 1.538780 1.397893 1.576545 1.868952 1.606983 1.277158 1.505333 1.583671 1.608464 1.657568 1.803683 1.799721 1.546222 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13244 0.85918 0.95974 0.90647 1.02793 1.20124 1.17627 0.22602 0.39145 0.37807 1.13238 0.85936 0.95493 0.88831 1.17613 1.08254 1.18477 0.40834 0.29422 0.42616 1.13255 0.85915 0.97851 0.84767 1.08829 1.19229 1.09260 0.32066 0.33248 0.38353 1.15983 0.83020 0.89251 0.77261 0.92065 0.99844 0.98660 0.01605 0.19595 0.29024 1.15929 0.83118 0.83275 0.76551 0.91467 1.15451 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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 23 24 25 O O O N N C C C C C C C C C C H H H H H H H H H H -0.258811 -0.407134 -0.227724 -0.063088 -0.553316 -0.500018 -0.218620 0.212595 0.245153 0.027765 0.166757 -0.369685 -0.343360 -0.212476 -0.224320 0.254780 0.266676 0.278622 0.253376 0.255600 0.288716 0.285408 0.231251 0.230482 0.381368 0.00000 -3.68286340e-01 -1.85108802e-01 -8.06357010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9361 -0.4705 -2.0496 2.3018 -76.4900 -86.4314 -85.5641 -6.3101 -1.3308 -0.4271 6.3385 -3.6029 -2.7356 -6.3101 -1.3308 -0.4271 -40.3962 15.6038 -3.9227 -25.0086 -18.3869 -26.1247 7.6681 -2.3687 -13.2973 -10.2514 -3428.8714 -606.7916 -433.1108 -129.4478 10.8804 74.1942 -14.0269 3.8966 -10.3743 -787.7943 -650.5278 -142.4758 65.2156 -41.0168 31.1683 0 -721.3388053 7.145E-9 5.55E-5 4.7125399,-2.6786726,-2.0338673,-4.691383,-0.9894435,-0.3175662 C01 [X(C10H10N2O3)] -0.3682863 -0.1851088 -0.806357 @ -0.000189471 0.000019241 -0.000055443 -0.000033901 0.000044846 -0.000007883 -0.000120104 -0.000076951 -0.000034858 -0.000107411 -0.000057604 -0.000064206 0.000028792 0.000015976 -0.000031115 0.000007811 -0.000030712 -0.000027953 -0.000074866 -0.000040259 0.000022290 0.000135975 0.000117817 0.000087342 0.000181319 -0.000051770 0.000030670 0.000062542 -0.000015036 0.000018293 0.000173323 0.000111673 0.000055406 -0.000045801 0.000002330 -0.000026468 -0.000015196 0.000017533 0.000008483 0.000017630 -0.000023997 -0.000010345 -0.000007470 0.000011841 0.000003117 0.000014325 -0.000003603 -0.000002180 -0.000006866 0.000000384 0.000025165 0.000019599 -0.000011190 0.000018542 0.000002729 0.000000169 -0.000000487 -0.000009050 -0.000000211 -0.000002886 -0.000027834 -0.000031650 -0.000002046 -0.000009827 0.000020418 0.000014218 0.000000692 -0.000005033 -0.000004203 0.000005418 0.000003247 0.000006105 -0.000002357 -0.000017459 -0.000019559 196.11859999999996 AuxInfo=1/0/N:15,14,13,12,6,7,10,9,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:25OOO1N2NCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s1s4s6;s1;s4s9;s2s3s7;s9;s10;s12;s13s14;s6;s6;s7;s12;s13;s5;s5;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000145899 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,14,13,12,6,7,10,9,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:25OOO1N2NCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s1s4s6;s1;s4s9;s2s3s7;s9;s10;s12;s13s14;s6;s6;s7;s12;s13;s5;s5;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30401.inp" -scrdir="/scratch/" chk=000145899-Freq.chk nprocshared=8 mem=21GB #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 000145899 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 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 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| 0.000188 0.000056 0.016531 0.005471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.283653e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.8388321680 170 400 170 54 54 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 25 25 25 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 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,14,13,12,6,7,10,9,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:25OOO1N2NCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s1s4s6;s1;s4s9;s2s3s7;s9;s10;s12;s13s14;s6;s6;s7;s12;s13;s5;s5;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.496960 0.000000 4.943258 2.326769 0.000000 2.320659 3.471280 4.313968 0.000000 4.426412 3.667660 2.914150 4.857924 0.000000 2.487352 3.209116 3.318266 2.546652 2.474756 0.000000 3.158423 2.431308 2.483794 3.602515 1.464493 1.569706 0.000000 1.440692 3.093163 3.977074 1.322169 3.819282 1.490382 2.568268 0.000000 1.413375 4.045936 5.732384 2.321151 5.721946 3.640610 4.364963 2.242971 0.000000 2.291190 4.029088 5.409009 1.424834 5.929233 3.658405 4.566587 2.185613 1.424067 0.000000 3.810690 1.396545 1.250667 3.611644 2.502644 2.529594 1.540458 3.048114 4.670132 4.568603 0.000000 2.533774 5.042682 6.958161 3.663470 6.891428 4.957478 5.548477 3.620840 1.399518 2.490540 5.850400 0.000000 3.624460 5.035903 6.442005 2.578038 7.279165 5.017737 5.904209 3.571701 2.453952 1.409616 5.715573 2.907387 0.000000 3.747691 5.851848 7.765655 4.207776 8.064492 6.005783 6.670999 4.559568 2.383526 2.806356 6.760296 1.416053 2.476640 0.000000 4.163772 5.849038 7.544243 3.793203 8.229483 6.030168 6.818832 4.540626 2.770333 2.411161 6.703492 2.479995 1.413384 1.424176 0.000000 3.397917 3.658147 3.142627 2.689901 2.758439 1.103430 2.201499 2.115042 4.353432 4.031413 2.758652 5.731423 5.265463 6.632548 6.440433 0.000000 2.714720 4.142392 4.241222 3.298424 2.601888 1.103792 2.147093 2.143924 3.994998 4.248939 3.454384 5.196214 5.625912 6.349775 6.526572 1.791361 0.000000 2.813253 2.487710 3.290852 3.922623 2.108296 2.178518 1.102791 2.767241 4.057742 4.583774 2.158203 5.052805 5.928707 6.277718 6.642337 3.091567 2.490609 0.000000 2.869412 5.457192 7.437451 4.506210 7.050486 5.353401 5.792815 4.191843 2.188093 3.484815 6.254780 1.093030 4.000402 2.200424 3.478549 6.251190 5.436465 5.121013 0.000000 4.473069 5.447894 6.574044 2.905633 7.704082 5.451792 6.380437 4.118257 3.451310 2.182260 6.033942 4.000982 1.093608 3.475142 2.196722 5.487217 6.140901 6.564494 5.093986 0.000000 5.079386 4.017326 2.631587 5.074788 1.026812 2.829502 2.090805 4.223282 6.296816 6.291103 2.670359 7.550858 7.582573 8.638226 8.651608 2.699561 3.086656 2.981117 7.817335 7.872059 0.000000 5.005847 3.963197 3.333227 5.682668 1.024304 3.373142 2.101174 4.603686 6.310481 6.650090 2.941856 7.374074 7.998032 8.593798 8.862748 3.761997 3.438711 2.347484 7.419585 8.477904 1.696317 0.000000 4.677717 6.756638 8.763578 5.301960 9.011805 7.024130 7.628424 5.603869 3.383556 3.901280 7.732695 2.170801 3.457059 1.095201 2.180008 7.693866 7.312292 7.147334 2.528360 4.367555 9.632361 9.485678 0.000000 5.258170 6.753842 8.420231 4.724441 9.270641 7.062009 7.855254 5.578140 3.865157 3.408602 7.647324 3.458486 2.171893 2.177331 1.095140 7.404408 7.581002 7.703609 4.368764 2.528594 9.655053 9.910701 2.490706 0.000000 4.300327 0.996368 2.423036 3.891615 4.430406 4.010779 3.304669 3.808600 4.626079 4.396126 1.974998 5.565106 5.188071 6.182806 6.020135 4.275907 5.013656 3.466116 6.068377 5.453615 4.620349 4.703675 7.066939 6.818331 0.000000 C10H10N2O3 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 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,14,13,12,6,7,10,9,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:25OOO1N2NCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s1s4s6;s1;s4s9;s2s3s7;s9;s10;s12;s13s14;s6;s6;s7;s12;s13;s5;s5;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4571872 0.3219479 0.3052185 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= 6105 NPrTT= 31720 LenC2= 5561 LenP2D= 18932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.40D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.046009202670 -720.942676525635 0.103332677035 -721.225738304860 -0.283061779225 -721.238274062628 -0.012535757769 -721.332733587590 -0.094459524962 -721.337851609886 -0.005118022295 -721.338673681147 -0.000822071261 -721.338770845294 -0.000097164147 -721.338803182359 -0.000032337065 -721.338813135511 -0.000009953152 -721.338813073091 0.000000062420 -721.338813380356 -0.000000307265 -721.338813452229 -0.000000071873 -721.338813491425 -0.000000039196 -721.338813492912 -0.000000001487 -721.338813493004 -0.000000000093 -721.338813493031 -0.000000000027 -721.338813493025 0.000000000006 -721.338813493 18 7.180531825757e+02 -3.585001943058e+03 1.195771114822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248360. IVT= 107960 IEndB= 107960 NGot= 2818572288 MDV= 2712823949 LenX= 2712823949 LenY= 2712794608 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147926. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 3.44D+02 1.15D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 1.04D+02 2.35D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 4.84D-01 7.29D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 2.46D-04 1.46D-03. 62 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 4.97D-08 2.32D-05. 9 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 3.21D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 8.53D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.118 16.244 108.297 20.987 -16.313 92.772 319.426 36.664 220.759 54.696 -63.006 178.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT820.500S 2017-07-21T10:40:06.000+02:00 -18.83474 -18.82032 -18.77650 -14.01226 -13.99155 -10.04210 -10.00082 -9.97091 -9.96614 -9.94483 -9.92827 -9.92418 -9.91997 -9.91898 -9.91620 -1.03159 -1.02523 -0.94629 -0.85901 -0.82930 -0.78702 -0.72730 -0.69029 -0.67487 -0.63372 -0.57255 -0.56525 -0.55036 -0.53040 -0.48673 -0.47315 -0.45657 -0.45082 -0.43790 -0.42207 -0.41809 -0.40568 -0.40304 -0.39685 -0.37355 -0.36460 -0.36045 -0.34436 -0.33876 -0.32967 -0.31658 -0.31448 -0.29690 -0.28368 -0.24485 -0.24095 -0.22616 -0.22125 -0.20033 -0.07047 -0.05964 -0.03776 -0.01201 0.03076 0.05314 0.06476 0.08746 0.10157 0.10565 0.11764 0.12450 0.13006 0.13426 0.14217 0.14606 0.15529 0.15884 0.17418 0.18754 0.19019 0.19711 0.20578 0.22011 0.22820 0.24995 0.25824 0.26325 0.26648 0.29647 0.31040 0.31477 0.32010 0.32579 0.32758 0.35057 0.35451 0.35797 0.36611 0.36874 0.37962 0.38653 0.39022 0.39675 0.40000 0.41037 0.41544 0.42696 0.44055 0.45321 0.46727 0.47610 0.48085 0.49646 0.51464 0.52977 0.53754 0.57651 0.59144 0.59768 0.59904 0.61114 0.61549 0.64024 0.64861 0.67344 0.69321 0.69952 0.72600 0.73926 0.77780 0.79440 0.82098 0.83139 0.84299 0.88113 0.88944 0.90020 0.91359 0.93906 0.94221 0.97275 0.98159 0.99467 1.02305 1.02893 1.07317 1.08139 1.13013 1.16180 1.18621 1.20843 1.22024 1.27658 1.31770 1.43042 1.45244 1.48038 1.60788 1.69390 1.75898 22.30883 22.37148 22.47654 22.51874 22.55849 22.58568 22.61700 22.63636 22.66039 22.75794 31.46469 31.54259 41.44852 41.51741 41.52917 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 23 24 25 O O O N N C C C C C C C C C C H H H H H H H H H H -0.258812 -0.407138 -0.227717 -0.063111 -0.553304 -0.500011 -0.218679 0.212614 0.245156 0.027744 0.166762 -0.369670 -0.343332 -0.212483 -0.224319 0.254781 0.266677 0.278643 0.253374 0.255596 0.288717 0.285409 0.231250 0.230485 0.381368 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N C C C C C C C C C C -0.258812 -0.025770 -0.227717 -0.063111 0.020822 0.021447 0.059963 0.212614 0.245156 0.027744 0.166762 -0.116296 -0.087736 0.018767 0.006166 0.00000 3.59244967e-01 -1.95883256e-01 8.07895541e-01 1.84117881e+02 1.62440665e+01 1.08297246e+02 2.09874734e+01 -1.63134899e+01 9.27717686e+01 -3.2193 -0.0004 0.0006 0.0009 2.4115 4.1796 29.0551 34.5459 45.9720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9777 34.5219 45.9626 71.3595 129.4047 202.7590 231.8060 249.4301 254.9101 271.9453 312.4894 357.5166 430.9555 442.9684 463.0665 528.7432 575.6247 593.8938 601.9958 610.6427 649.7396 668.5984 711.8487 724.4452 753.4485 761.0150 765.8297 805.6454 833.5385 862.9740 864.8756 943.1592 961.4592 980.6628 981.2548 1002.7601 1038.6698 1087.8953 1099.5048 1128.8746 1146.3729 1161.8878 1191.7613 1211.6603 1238.3239 1259.7277 1279.1809 1309.6930 1315.2989 1377.7196 1402.3322 1435.1730 1444.7413 1459.1395 1554.6894 1614.0542 1621.6271 1652.2682 1657.2661 3026.2021 3064.4880 3099.5209 3138.8868 3156.1952 3173.7660 3181.3784 3453.0683 3499.7242 3578.7171 6.6828 6.7745 6.7736 4.7918 6.7608 1.3430 4.7458 3.9431 6.1837 2.7705 2.3809 4.3768 3.3145 4.4587 4.2613 6.0616 3.8193 2.1358 1.6922 7.0342 4.2451 1.6424 4.3158 4.2106 2.1020 3.0533 2.0901 5.7695 7.9746 1.4120 7.2795 1.3816 2.2781 3.0201 1.3309 2.0453 2.4936 2.7053 1.7115 2.7769 1.6516 1.3690 1.6555 2.0433 1.9102 2.1045 1.4722 1.4091 1.5065 1.4332 4.3009 3.1635 1.0976 2.6644 9.2039 7.9793 8.0379 1.2138 4.8220 1.0595 1.0868 1.1026 1.0863 1.0914 1.0958 1.0991 1.0456 1.0641 1.0968 0.0033 0.0048 0.0084 0.0144 0.0667 0.0325 0.1502 0.1445 0.2367 0.1207 0.1370 0.3296 0.3627 0.5155 0.5384 0.9985 0.7456 0.4439 0.3613 1.5454 1.0559 0.4326 1.2885 1.3020 0.7031 1.0418 0.7222 2.2064 3.2644 0.6196 3.2082 0.7241 1.2408 1.7112 0.7550 1.2117 1.5850 1.8864 1.2190 2.0850 1.2788 1.0889 1.3854 1.7675 1.7258 1.9677 1.4193 1.4241 1.5356 1.6028 4.9832 3.8391 1.3498 3.3423 13.1072 12.2476 12.4537 1.9524 7.8030 5.7165 6.0131 6.2410 6.3059 6.4055 6.5035 6.5539 7.3459 7.6788 8.2766 0.0120 0.0788 0.5364 1.3797 2.4471 38.9502 0.3805 4.7871 0.8442 7.4149 34.6700 0.7062 15.7022 12.2072 0.6454 2.9139 0.6437 46.5444 101.6212 0.1913 25.0008 283.2612 18.5820 2.1601 48.0963 7.2623 55.4702 50.7398 14.4667 0.1031 1.8674 4.3437 4.9497 27.3929 1.0830 9.9824 168.7863 31.0643 36.7526 30.4412 15.4939 4.2955 8.4544 14.3970 23.3061 4.1214 3.1026 2.7794 7.9141 3.5505 6.3741 31.7315 14.5639 4.3943 62.1505 7.6407 4.8156 122.1008 170.7185 5.3679 4.5082 4.5371 3.3075 13.9897 11.6290 10.8376 3.3882 15.6662 7.0254 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.08 0.13 0.07 0.19 -0.10 -0.10 -0.09 -0.04 0.31 0.07 -0.06 -0.17 0.00 0.00 -0.09 0.00 0.07 -0.09 0.01 -0.03 -0.07 0.00 0.04 -0.07 -0.06 0.08 0.06 0.04 -0.04 -0.09 0.02 -0.06 0.08 -0.12 0.14 0.18 0.08 -0.11 -0.14 -0.08 0.07 0.13 0.02 -0.06 -0.03 0.00 0.13 -0.05 -0.02 0.09 -0.18 0.02 -0.10 -0.12 -0.20 0.23 0.30 0.16 -0.21 -0.26 -0.01 0.07 -0.01 0.02 -0.08 -0.10 -0.12 0.11 0.22 0.05 -0.11 -0.06 0.18 -0.12 -0.01 -0.01 -0.09 -0.04 0.21 -0.17 0.03 0.32 0.10 -0.03 -0.09 -0.08 -0.03 -0.08 0.15 -0.02 -0.04 -0.14 -0.01 -0.02 -0.02 -0.01 -0.04 -0.13 -0.04 -0.04 -0.01 -0.01 -0.09 -0.01 -0.01 0.19 -0.02 -0.01 -0.04 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